Entering Link 1 = C:\G09W\l1.exe PID= 5320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jun-2025 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14GB %chk=D:\Alam Shabbir\Mahnoor\MM-01@CU2+(4).chk -------------------------------------------------------- # td=(nstates=6,root=1) wb97xd/lanl2dz geom=connectivity -------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=9,16=1,25=1,30=1,74=-58/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=1,107=1,108=6/1; 9/8=1,41=6,42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 2 C -3.28366 -3.03176 0.14652 C -1.91194 -3.40056 0.21275 C -0.87858 -2.42766 0.20232 C -1.23112 -1.09624 0.11062 C -2.62385 -0.71303 0.06316 C -3.65211 -1.69312 0.07697 H -4.03981 -3.80668 0.1587 H -1.65291 -4.45143 0.28054 H 0.15213 -2.75986 0.29119 H -4.6973 -1.41092 0.0374 C -0.40785 0.1405 0.10048 C -1.37165 1.27415 -0.00088 C -1.20904 2.63946 -0.17178 C -2.36867 3.45555 -0.28336 C -3.67422 2.91092 -0.22993 C -3.85573 1.53592 -0.09912 C -2.70842 0.70927 -0.00064 H -0.24372 3.11973 -0.26931 H -2.24853 4.5246 -0.41873 H -4.52921 3.57062 -0.30903 H -4.85221 1.11067 -0.08536 N 0.89407 0.09665 0.17989 N 1.62256 1.25731 0.35368 H 1.1492 2.05469 0.76436 N 3.59158 2.4457 0.57207 H 4.60028 2.5196 0.50544 H 3.09518 3.26919 0.88832 C 3.01233 1.28062 0.25057 S 3.99953 -0.05793 -0.28182 Cu 2.18979 -1.47983 -0.2531 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.283655 -3.031763 0.146523 2 6 0 -1.911938 -3.400559 0.212745 3 6 0 -0.878584 -2.427655 0.202319 4 6 0 -1.231117 -1.096239 0.110621 5 6 0 -2.623847 -0.713031 0.063164 6 6 0 -3.652112 -1.693117 0.076966 7 1 0 -4.039805 -3.806676 0.158703 8 1 0 -1.652905 -4.451433 0.280536 9 1 0 0.152131 -2.759857 0.291185 10 1 0 -4.697304 -1.410916 0.037399 11 6 0 -0.407852 0.140495 0.100478 12 6 0 -1.371654 1.274146 -0.000884 13 6 0 -1.209042 2.639462 -0.171778 14 6 0 -2.368667 3.455550 -0.283355 15 6 0 -3.674218 2.910921 -0.229934 16 6 0 -3.855731 1.535918 -0.099124 17 6 0 -2.708420 0.709270 -0.000637 18 1 0 -0.243722 3.119731 -0.269307 19 1 0 -2.248527 4.524595 -0.418729 20 1 0 -4.529214 3.570618 -0.309031 21 1 0 -4.852208 1.110665 -0.085363 22 7 0 0.894071 0.096654 0.179885 23 7 0 1.622555 1.257308 0.353676 24 1 0 1.149197 2.054694 0.764355 25 7 0 3.591584 2.445703 0.572065 26 1 0 4.600276 2.519597 0.505440 27 1 0 3.095182 3.269194 0.888315 28 6 0 3.012330 1.280616 0.250571 29 16 0 3.999529 -0.057933 -0.281820 30 29 0 2.189793 -1.479828 -0.253097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421972 0.000000 3 C 2.480408 1.419321 0.000000 4 C 2.821428 2.404961 1.380347 0.000000 5 C 2.412222 2.784241 2.450560 1.445267 0.000000 6 C 1.390170 2.441721 2.871884 2.493715 1.420594 7 H 1.082775 2.166949 3.449191 3.903525 3.403631 8 H 2.166280 1.084449 2.168264 3.385868 3.868543 9 H 3.449563 2.162645 1.086567 2.171083 3.456522 10 H 2.153475 3.427490 3.955196 3.481212 2.187906 11 C 4.282007 3.848888 2.612921 1.485725 2.374981 12 C 4.713632 4.710670 3.740019 2.377164 2.349673 13 C 6.047159 6.092928 5.091643 3.746425 3.646379 14 C 6.565609 6.889191 6.088376 4.708293 4.190735 15 C 5.967391 6.567829 6.041755 4.705534 3.784470 16 C 4.609916 5.314546 4.966305 3.723015 2.569367 17 C 3.787859 4.191731 3.637278 2.335522 1.426241 18 H 6.874226 6.747555 5.603479 4.346688 4.523892 19 H 7.647846 7.957394 7.113102 5.736646 5.273122 20 H 6.734269 7.464562 7.040444 5.730018 4.703042 21 H 4.435520 5.393069 5.328429 4.245131 2.883318 22 N 5.219339 4.483890 3.084630 2.438076 3.611781 23 N 6.519965 5.848780 4.456182 3.706980 4.690263 24 H 6.775245 6.279698 4.951690 4.002704 4.731578 25 N 8.800718 8.037204 6.623348 6.001394 6.990577 26 H 9.648979 8.805842 7.388172 6.872794 7.926755 27 H 8.996770 8.367392 6.979649 6.195053 7.017570 28 C 7.631963 6.794354 5.375204 4.865785 5.981324 29 S 7.878573 6.809052 5.444810 5.347125 6.664629 30 Cu 5.703230 4.553066 3.243566 3.461511 4.884581 6 7 8 9 10 6 C 0.000000 7 H 2.150376 0.000000 8 H 3.412708 2.475449 0.000000 9 H 3.956778 4.322697 2.473802 0.000000 10 H 1.083342 2.487305 4.309550 5.039947 0.000000 11 C 3.726648 5.364199 4.761132 2.960066 4.561826 12 C 3.743154 5.741015 5.739386 4.322083 4.274456 13 C 4.980131 7.048059 7.119157 5.587466 5.349513 14 C 5.318443 7.465122 7.959313 6.731701 5.404436 15 C 4.614308 6.738754 7.651833 6.860775 4.449320 16 C 3.240237 5.351978 6.391006 5.888037 3.067689 17 C 2.582255 4.710811 5.275038 4.505858 2.907283 18 H 5.907667 7.910029 7.720793 5.919494 6.360442 19 H 6.393411 8.541205 9.022905 7.702621 6.436991 20 H 5.350253 7.408290 8.542485 7.896212 4.996394 21 H 3.054141 4.989971 6.427002 6.337676 2.529315 22 N 4.886886 6.291229 5.213666 2.953391 5.792801 23 N 6.050098 7.598965 6.582075 4.278278 6.867319 24 H 6.129532 7.851638 7.100390 4.939426 6.835239 25 N 8.357397 9.874270 8.669495 6.245525 9.157786 26 H 9.275368 10.714147 9.367396 6.906847 10.105097 27 H 8.414796 10.075133 9.084151 6.735545 9.129640 28 C 7.299864 8.696067 7.390650 4.950536 8.168736 29 S 7.832635 8.881330 7.181163 4.736159 8.807234 30 Cu 5.855108 6.662709 4.886873 2.467141 6.893565 11 12 13 14 15 11 C 0.000000 12 C 1.491427 0.000000 13 C 2.638345 1.385545 0.000000 14 C 3.870622 2.415026 1.422385 0.000000 15 C 4.295763 2.834307 2.480759 1.415605 0.000000 16 C 3.724905 2.499763 2.868458 2.435218 1.393087 17 C 2.371991 1.451216 2.450115 2.781621 2.415080 18 H 3.006581 2.179556 1.082595 2.151363 3.437071 19 H 4.783095 3.392480 2.166850 1.084259 2.161523 20 H 5.377645 3.916494 3.451004 2.163761 1.082809 21 H 4.552809 3.485415 3.951879 3.421354 2.156266 22 N 1.305079 2.559819 3.318527 4.705553 5.381200 23 N 2.331080 3.015176 3.194432 4.600862 5.579502 24 H 2.555248 2.747642 2.603765 3.928799 4.998707 25 N 4.640244 5.131720 4.861775 6.105418 7.324719 26 H 5.559269 6.121394 5.849886 7.075618 8.316319 27 H 4.762425 4.972275 4.477355 5.591170 6.870489 28 C 3.608330 4.391194 4.454753 5.828425 6.899181 29 S 4.428378 5.541026 5.866623 7.273134 8.228194 30 Cu 3.081918 4.509090 5.341090 6.718514 7.325697 16 17 18 19 20 16 C 0.000000 17 C 1.417522 0.000000 18 H 3.947662 3.457925 0.000000 19 H 3.408437 3.865619 2.452593 0.000000 20 H 2.153519 3.405541 4.309329 2.474599 0.000000 21 H 1.083511 2.182687 5.030738 4.306414 2.491129 22 N 4.970910 3.658665 3.261187 5.462685 6.459062 23 N 5.504023 4.379866 2.709191 5.124163 6.605668 24 H 5.105294 4.156511 2.035432 4.364015 5.974490 25 N 7.532643 6.559972 3.983942 6.277767 8.245552 26 H 8.534470 7.546551 4.942136 7.195847 9.225811 27 H 7.231492 6.405095 3.537048 5.642661 7.723724 28 C 6.881695 5.754696 3.775512 6.216750 7.901402 29 S 8.017409 6.757532 5.301215 7.749614 9.268580 30 Cu 6.757721 5.371068 5.203672 7.468548 8.405664 21 22 23 24 25 21 H 0.000000 22 N 5.841087 0.000000 23 N 6.491288 1.381307 0.000000 24 H 6.134336 2.059275 1.014174 0.000000 25 N 8.573923 3.598390 2.310206 2.480951 0.000000 26 H 9.575155 4.439887 3.237781 3.491865 1.013587 27 H 8.292666 3.925783 2.549932 2.297223 1.012209 28 C 7.873544 2.427712 1.393789 2.081931 1.340269 29 S 8.930703 3.143396 2.789932 3.698928 2.676515 30 Cu 7.505236 2.086064 2.860393 3.822420 4.249200 26 27 28 29 30 26 H 0.000000 27 H 1.724470 0.000000 28 C 2.030174 2.089982 0.000000 29 S 2.761220 3.640993 1.746343 0.000000 30 Cu 4.730878 4.967470 2.924090 2.301685 0.000000 Stoichiometry C14H11CuN3S(2+,2) Framework group C1[X(C14H11CuN3S)] Deg. of freedom 84 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 -3.283655 -3.031763 0.146523 2 6 0 -1.911938 -3.400559 0.212745 3 6 0 -0.878584 -2.427655 0.202319 4 6 0 -1.231117 -1.096239 0.110621 5 6 0 -2.623847 -0.713031 0.063164 6 6 0 -3.652112 -1.693117 0.076966 7 1 0 -4.039805 -3.806676 0.158703 8 1 0 -1.652905 -4.451433 0.280536 9 1 0 0.152131 -2.759857 0.291185 10 1 0 -4.697304 -1.410916 0.037399 11 6 0 -0.407852 0.140495 0.100478 12 6 0 -1.371654 1.274146 -0.000884 13 6 0 -1.209042 2.639462 -0.171778 14 6 0 -2.368667 3.455550 -0.283355 15 6 0 -3.674218 2.910921 -0.229934 16 6 0 -3.855731 1.535918 -0.099124 17 6 0 -2.708420 0.709270 -0.000637 18 1 0 -0.243722 3.119731 -0.269307 19 1 0 -2.248527 4.524595 -0.418729 20 1 0 -4.529214 3.570618 -0.309031 21 1 0 -4.852208 1.110665 -0.085363 22 7 0 0.894071 0.096654 0.179885 23 7 0 1.622555 1.257308 0.353676 24 1 0 1.149197 2.054694 0.764355 25 7 0 3.591584 2.445703 0.572065 26 1 0 4.600276 2.519597 0.505440 27 1 0 3.095182 3.269194 0.888315 28 6 0 3.012330 1.280616 0.250571 29 16 0 3.999529 -0.057933 -0.281820 30 29 0 2.189793 -1.479828 -0.253097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4397105 0.2221779 0.1493406 Standard basis: LANL2DZ (5D, 7F) There are 207 symmetry adapted cartesian basis functions of A symmetry. There are 205 symmetry adapted basis functions of A symmetry. 205 basis functions, 533 primitive gaussians, 207 cartesian basis functions 70 alpha electrons 69 beta electrons nuclear repulsion energy 1442.4616723493 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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. Nuclear repulsion after empirical dispersion term = 1442.4399524615 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 52529 LenC2= 6828 LenP2D= 30869. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 205 RedAO= T EigKep= 1.19D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=896378411. 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 100 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(UwB97XD) = -909.690731531 A.U. after 32 cycles NFock= 32 Conv=0.74D-08 -V/T= 2.0937 = 0.0000 = 0.0000 = 0.5000 = 0.7926 S= 0.5211 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7926, after 0.7514 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 2.40D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 22 205 NBasis= 205 NAE= 70 NBE= 69 NFC= 21 NFV= 0 NROrb= 184 NOA= 49 NOB= 48 NVA= 135 NVB= 136 **** Warning!!: The largest alpha MO coefficient is 0.17418873D+02 **** Warning!!: The largest beta MO coefficient is 0.17464719D+02 Keep R1, R2, and R3 ints in memory in canonical form, NReq=1383208349. Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) (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) 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. New state 1 was old state 3 New state 2 was old state 1 New state 3 was old state 7 New state 4 was old state 2 New state 5 was old state 12 New state 6 was old state 8 Iteration 2 Dimension 36 NMult 24 NNew 12 New state 2 was old state 3 New state 3 was old state 2 New state 5 was old state 6 New state 6 was old state 5 Iteration 3 Dimension 48 NMult 36 NNew 12 Iteration 4 Dimension 60 NMult 48 NNew 12 Iteration 5 Dimension 72 NMult 60 NNew 12 Iteration 6 Dimension 84 NMult 72 NNew 12 Iteration 7 Dimension 90 NMult 84 NNew 6 Iteration 8 Dimension 94 NMult 90 NNew 4 *********************************************************************** Excited states from singles matrix: *********************************************************************** ExtSpn: IState= 1 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.22D-16 S2Grnd= 0.793 Ra= 0.004 Rb= 0.011 T= 0.012 S2Ext= 0.027 S2= 0.820 ExtSpn: IState= 2 X2= 1.015 Y2= 0.015 X2-Y2-1=-9.99D-16 S2Grnd= 0.793 Ra= 0.020 Rb= 0.029 T= 0.047 S2Ext= 0.097 S2= 0.889 ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16 S2Grnd= 0.793 Ra= 0.001 Rb= 0.013 T= 0.003 S2Ext= 0.016 S2= 0.809 ExtSpn: IState= 4 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16 S2Grnd= 0.793 Ra= 0.001 Rb= 0.007 T= 0.002 S2Ext= 0.010 S2= 0.803 ExtSpn: IState= 5 X2= 1.042 Y2= 0.042 X2-Y2-1=-5.55D-16 S2Grnd= 0.793 Ra= 0.291 Rb= 0.271 T= 0.546 S2Ext= 1.108 S2= 1.900 ExtSpn: IState= 6 X2= 1.034 Y2= 0.034 X2-Y2-1= 2.00D-15 S2Grnd= 0.793 Ra= 0.215 Rb= 0.192 T= 0.388 S2Ext= 0.795 S2= 1.587 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0976 -0.3979 0.0264 0.1685 0.0048 2 0.2026 0.0954 -0.0009 0.0502 0.0020 3 -0.0459 0.0097 -0.0061 0.0022 0.0001 4 0.0234 0.1604 -0.0158 0.0265 0.0014 5 0.1371 -1.0878 0.0778 1.2081 0.0645 6 0.0056 -1.2872 0.0933 1.6657 0.0899 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0030 0.0113 -0.0011 0.0001 0.0022 2 -0.0113 -0.0039 0.0002 0.0001 0.0016 3 0.0020 -0.0005 0.0027 0.0000 0.0001 4 -0.0011 -0.0080 0.0013 0.0001 0.0006 5 -0.0096 0.0723 -0.0051 0.0053 0.0445 6 -0.0009 0.0860 -0.0068 0.0075 0.0614 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0196 -0.0543 -0.8835 2 -0.0005 0.0265 0.1695 3 0.0000 -0.0343 -0.0607 4 -0.0024 0.0031 0.2113 5 -0.0104 -0.0176 -0.3346 6 -0.0100 -0.0209 -0.3650 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0170 -0.0008 0.0002 -0.0639 0.0050 -0.0010 2 0.1035 -0.0190 -0.0023 0.0133 -0.0013 -0.0022 3 -0.0179 0.0013 0.0021 0.0009 0.0001 -0.0030 4 -0.0127 0.0089 -0.0010 0.0456 -0.0012 0.0011 5 0.0900 -0.0290 0.0025 -0.3346 0.0224 -0.0032 6 0.0101 0.0148 -0.0007 -0.4114 0.0247 -0.0072 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 2.7432 6.7525 -5.1597 1.4453 88.57 2 -0.4091 0.3992 -0.7150 -0.2416 90.00 3 -0.8332 -1.0034 0.1414 -0.5651 127.92 4 1.4307 1.0305 -0.0511 0.8034 81.28 5 2.2503 0.5777 1.8333 1.5538 88.77 6 5.9672 -1.3152 1.4338 2.0286 88.74 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 -1.3552 -15.2902 16.5116 -0.0446 2 0.0708 -1.7907 0.1059 -0.5380 3 0.0009 0.2355 -0.2605 -0.0081 4 0.0391 -0.3489 2.3642 0.6848 5 1.0066 -13.5181 18.4093 1.9659 6 0.0392 -19.0229 24.0775 1.6979 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0003 -0.0045 0.0000 0.0048 0.0032 2 -0.0023 -0.0004 0.0000 0.0027 0.0018 3 -0.0001 0.0000 0.0000 0.0001 0.0001 4 0.0000 -0.0013 0.0000 0.0013 0.0009 5 -0.0013 -0.0786 -0.0004 0.0803 0.0536 6 0.0000 -0.1108 -0.0006 0.1114 0.0743 Excitation energies and oscillator strengths: Excited State 1: 2.068-A 1.1585 eV 1070.24 nm f=0.0048 =0.820 59B -> 70B -0.22554 64B -> 70B -0.10453 65B -> 70B 0.14285 67B -> 70B 0.85421 68B -> 70B 0.31183 69B -> 70B -0.24900 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -909.648158604 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: 2.135-A 1.5878 eV 780.87 nm f=0.0020 =0.889 68A -> 71A -0.11172 61B -> 70B -0.10044 63B -> 70B 0.66003 64B -> 70B -0.30449 65B -> 70B 0.59778 67B -> 70B -0.14443 67B -> 71B 0.11957 69B -> 70B 0.13266 Excited State 3: 2.058-A 1.6776 eV 739.05 nm f=0.0001 =0.809 60B -> 70B 0.12161 63B -> 70B -0.10663 66B -> 70B 0.11583 68B -> 70B 0.57951 69B -> 70B 0.76797 Excited State 4: 2.052-A 2.0923 eV 592.58 nm f=0.0014 =0.803 59B -> 70B 0.16009 67B -> 70B -0.36822 68B -> 70B 0.72452 69B -> 70B -0.53689 Excited State 5: 2.933-A 2.1796 eV 568.85 nm f=0.0645 =1.900 67A -> 71A -0.17659 68A -> 71A 0.41895 68A -> 72A 0.12487 69A -> 71A 0.13151 70A -> 71A -0.18151 59B -> 70B 0.13183 61B -> 70B 0.23696 62B -> 70B 0.55726 67B -> 71B -0.44295 68B -> 71B -0.12430 69B -> 71B 0.19211 Excited State 6: 2.711-A 2.2025 eV 562.92 nm f=0.0899 =1.587 67A -> 72A 0.14029 68A -> 71A -0.39341 69A -> 71A -0.11267 70A -> 71A 0.15859 59B -> 70B 0.14991 61B -> 70B 0.30613 62B -> 70B 0.64800 67B -> 71B 0.37516 69B -> 71B -0.16464 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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) (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.82118 -14.80992 -14.74546 -10.70886 -10.67193 Alpha occ. eigenvalues -- -10.63056 -10.63028 -10.62972 -10.62731 -10.61145 Alpha occ. eigenvalues -- -10.60987 -10.60694 -10.60435 -10.60349 -10.60127 Alpha occ. eigenvalues -- -10.58890 -10.58822 -4.65332 -3.15850 -3.15773 Alpha occ. eigenvalues -- -3.15495 -1.44136 -1.34049 -1.30440 -1.24984 Alpha occ. eigenvalues -- -1.24068 -1.19303 -1.16265 -1.14628 -1.11450 Alpha occ. eigenvalues -- -1.10925 -1.06551 -1.03221 -1.00469 -0.98431 Alpha occ. eigenvalues -- -0.97393 -0.96084 -0.93484 -0.91978 -0.88711 Alpha occ. eigenvalues -- -0.87975 -0.86349 -0.84847 -0.83607 -0.82313 Alpha occ. eigenvalues -- -0.81807 -0.81340 -0.80660 -0.79662 -0.79149 Alpha occ. eigenvalues -- -0.75645 -0.73960 -0.73597 -0.73183 -0.72918 Alpha occ. eigenvalues -- -0.72470 -0.71679 -0.69932 -0.66490 -0.65814 Alpha occ. eigenvalues -- -0.64078 -0.62827 -0.62421 -0.61865 -0.61725 Alpha occ. eigenvalues -- -0.60911 -0.58776 -0.58661 -0.55689 -0.55430 Alpha virt. eigenvalues -- -0.31839 -0.26212 -0.23144 -0.21409 -0.19984 Alpha virt. eigenvalues -- -0.18973 -0.15677 -0.14104 -0.13571 -0.12064 Alpha virt. eigenvalues -- -0.10273 -0.09904 -0.06374 -0.06081 -0.05111 Alpha virt. eigenvalues -- -0.04579 -0.03789 -0.03515 -0.03052 -0.02735 Alpha virt. eigenvalues -- -0.02275 -0.01095 -0.00283 0.00219 0.01698 Alpha virt. eigenvalues -- 0.02371 0.03199 0.04168 0.04707 0.05615 Alpha virt. eigenvalues -- 0.07111 0.07513 0.08256 0.09708 0.10029 Alpha virt. eigenvalues -- 0.10580 0.11259 0.11574 0.12932 0.13370 Alpha virt. eigenvalues -- 0.13532 0.14487 0.14943 0.15879 0.16258 Alpha virt. eigenvalues -- 0.16551 0.17826 0.18271 0.19044 0.19207 Alpha virt. eigenvalues -- 0.20153 0.20886 0.21916 0.22548 0.23307 Alpha virt. eigenvalues -- 0.23671 0.23883 0.24276 0.24788 0.25681 Alpha virt. eigenvalues -- 0.26091 0.26175 0.26519 0.26905 0.29070 Alpha virt. eigenvalues -- 0.29455 0.30606 0.30911 0.31784 0.32168 Alpha virt. eigenvalues -- 0.33995 0.34834 0.36109 0.36614 0.37199 Alpha virt. eigenvalues -- 0.38189 0.38905 0.40664 0.43212 0.43925 Alpha virt. eigenvalues -- 0.44865 0.45515 0.45854 0.46818 0.47477 Alpha virt. eigenvalues -- 0.47893 0.49288 0.50585 0.52189 0.52802 Alpha virt. eigenvalues -- 0.54032 0.57761 0.58819 0.62125 0.63031 Alpha virt. eigenvalues -- 0.64774 0.65900 0.68456 0.69475 0.72420 Alpha virt. eigenvalues -- 0.73538 0.79147 0.79372 0.82190 0.84089 Alpha virt. eigenvalues -- 0.87450 0.88729 0.90798 0.92116 0.93416 Alpha virt. eigenvalues -- 0.95926 0.97155 0.97994 1.00902 1.01763 Alpha virt. eigenvalues -- 1.01860 1.05067 1.06838 1.08565 1.09075 Alpha virt. eigenvalues -- 1.14331 1.18612 1.22947 1.24433 1.29431 Alpha virt. eigenvalues -- 1.34857 1.36926 1.39190 1.42590 1.44496 Alpha virt. eigenvalues -- 1.48533 1.50296 1.60802 2.31604 12.20946 Beta occ. eigenvalues -- -14.82054 -14.80982 -14.74542 -10.70886 -10.67259 Beta occ. eigenvalues -- -10.62896 -10.62849 -10.62828 -10.62511 -10.60810 Beta occ. eigenvalues -- -10.60761 -10.60612 -10.60556 -10.60183 -10.59996 Beta occ. eigenvalues -- -10.59005 -10.58914 -4.65324 -3.15842 -3.15766 Beta occ. eigenvalues -- -3.15486 -1.44056 -1.33977 -1.29937 -1.24471 Beta occ. eigenvalues -- -1.23864 -1.18769 -1.15919 -1.14450 -1.11009 Beta occ. eigenvalues -- -1.10113 -1.06536 -1.02740 -1.00215 -0.98277 Beta occ. eigenvalues -- -0.97078 -0.95801 -0.93353 -0.91866 -0.88551 Beta occ. eigenvalues -- -0.87774 -0.86241 -0.84608 -0.83257 -0.82109 Beta occ. eigenvalues -- -0.81663 -0.81057 -0.80383 -0.79077 -0.78474 Beta occ. eigenvalues -- -0.75466 -0.73282 -0.73055 -0.72735 -0.72357 Beta occ. eigenvalues -- -0.71795 -0.71483 -0.69717 -0.65465 -0.64073 Beta occ. eigenvalues -- -0.62851 -0.62640 -0.62093 -0.61757 -0.61666 Beta occ. eigenvalues -- -0.60894 -0.58587 -0.55678 -0.55414 Beta virt. eigenvalues -- -0.39776 -0.31164 -0.24279 -0.23075 -0.20156 Beta virt. eigenvalues -- -0.19790 -0.17051 -0.14904 -0.14076 -0.13411 Beta virt. eigenvalues -- -0.12056 -0.10246 -0.09825 -0.06205 -0.05934 Beta virt. eigenvalues -- -0.04595 -0.04503 -0.03586 -0.03385 -0.02731 Beta virt. eigenvalues -- -0.02129 -0.01735 -0.00995 -0.00097 0.00279 Beta virt. eigenvalues -- 0.01813 0.02452 0.03347 0.04192 0.04778 Beta virt. eigenvalues -- 0.05709 0.07210 0.07786 0.08291 0.09773 Beta virt. eigenvalues -- 0.10091 0.10784 0.11473 0.11626 0.13038 Beta virt. eigenvalues -- 0.13483 0.13694 0.14607 0.15071 0.15954 Beta virt. eigenvalues -- 0.16347 0.16654 0.18109 0.18487 0.19153 Beta virt. eigenvalues -- 0.19375 0.20203 0.21006 0.22275 0.22894 Beta virt. eigenvalues -- 0.23543 0.23976 0.24115 0.24415 0.24800 Beta virt. eigenvalues -- 0.25774 0.26235 0.26383 0.26663 0.27093 Beta virt. eigenvalues -- 0.29212 0.29613 0.30835 0.31144 0.32098 Beta virt. eigenvalues -- 0.32356 0.34158 0.35013 0.36135 0.36666 Beta virt. eigenvalues -- 0.37364 0.38433 0.39168 0.40783 0.43259 Beta virt. eigenvalues -- 0.44076 0.44934 0.45756 0.45977 0.46978 Beta virt. eigenvalues -- 0.47526 0.47977 0.49394 0.50694 0.52332 Beta virt. eigenvalues -- 0.52977 0.54186 0.57853 0.58905 0.62170 Beta virt. eigenvalues -- 0.63116 0.64920 0.65957 0.68559 0.69509 Beta virt. eigenvalues -- 0.72464 0.73558 0.79165 0.79391 0.82252 Beta virt. eigenvalues -- 0.84116 0.87487 0.88776 0.90850 0.92136 Beta virt. eigenvalues -- 0.93665 0.96221 0.97243 0.98127 1.00993 Beta virt. eigenvalues -- 1.01785 1.01895 1.05152 1.06910 1.08567 Beta virt. eigenvalues -- 1.09129 1.14412 1.18662 1.22989 1.24457 Beta virt. eigenvalues -- 1.29518 1.34886 1.37070 1.39404 1.42704 Beta virt. eigenvalues -- 1.44756 1.48663 1.50453 1.60886 2.31626 Beta virt. eigenvalues -- 12.20946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.050669 0.447897 -0.066976 -0.014244 -0.046878 0.503493 2 C 0.447897 5.112535 0.453707 -0.042252 -0.040015 -0.057249 3 C -0.066976 0.453707 5.306389 0.271873 0.020323 -0.047769 4 C -0.014244 -0.042252 0.271873 5.269352 0.446845 -0.062131 5 C -0.046878 -0.040015 0.020323 0.446845 5.213164 0.254219 6 C 0.503493 -0.057249 -0.047769 -0.062131 0.254219 5.316619 7 H 0.347559 -0.024225 0.005550 -0.000847 0.001854 -0.032898 8 H -0.025650 0.342144 -0.029634 -0.000196 0.001036 0.004492 9 H 0.006858 -0.010313 0.330938 -0.058857 -0.008759 0.000427 10 H -0.014810 0.005309 0.000642 -0.003667 -0.046289 0.349382 11 C 0.002954 0.003578 -0.011879 0.210902 -0.144471 0.003970 12 C 0.000875 0.001511 0.002766 -0.128789 -0.133552 0.008554 13 C 0.000001 0.000016 -0.001003 -0.002727 0.005590 -0.000736 14 C -0.000008 -0.000001 0.000032 0.001404 0.002721 -0.000506 15 C -0.000060 -0.000007 -0.000012 0.000866 -0.000450 -0.000707 16 C -0.000352 -0.000451 -0.001007 0.005907 0.079356 -0.017477 17 C -0.001468 0.002315 -0.000148 -0.125824 0.193921 0.071776 18 H 0.000000 0.000000 -0.000030 0.001000 0.000083 0.000015 19 H 0.000000 0.000000 0.000000 -0.000015 0.000045 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000399 -0.000035 21 H 0.000029 0.000004 -0.000004 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0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 -0.000013 0.000004 0.000000 10 H 0.000000 0.000000 0.000039 0.000000 0.000000 0.000000 11 C 0.000005 -0.000001 0.000002 0.003633 0.000763 0.000129 12 C 0.000048 -0.000048 0.000194 -0.000947 0.000491 -0.000163 13 C -0.000032 0.000016 -0.000023 0.000131 -0.000115 -0.000113 14 C -0.003703 -0.000245 -0.000018 0.000000 -0.000004 0.000004 15 C -0.000200 0.002186 -0.000057 0.000001 -0.000001 0.000001 16 C -0.000039 -0.000326 -0.002044 0.000001 0.000000 0.000000 17 C -0.000001 0.000102 0.000058 0.000057 0.000001 -0.000013 18 H 0.000037 0.000000 0.000000 -0.000021 0.000003 -0.000006 19 H -0.012777 0.000036 0.000000 0.000000 0.000000 0.000000 20 H 0.000036 0.002383 0.000046 0.000000 0.000000 0.000000 21 H 0.000000 0.000046 -0.006457 0.000000 0.000000 0.000000 22 N 0.000000 0.000000 0.000000 0.042020 -0.006963 -0.000139 23 N 0.000000 0.000000 0.000000 -0.006963 0.008711 0.000193 24 H 0.000000 0.000000 0.000000 -0.000139 0.000193 -0.000098 25 N 0.000000 0.000000 0.000000 0.000050 -0.000314 -0.000008 26 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000002 28 C 0.000000 0.000000 0.000000 -0.000352 0.001349 -0.000014 29 S 0.000000 0.000000 0.000000 0.000194 -0.000170 0.000002 30 Cu 0.000000 0.000000 0.000000 -0.000993 0.000009 -0.000013 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000017 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000032 3 C 0.000000 0.000000 0.000000 0.000001 0.000003 0.000102 4 C 0.000000 0.000000 0.000000 -0.000003 -0.000003 -0.000294 5 C 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000061 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000010 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000067 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 11 C 0.000002 0.000000 0.000000 0.000043 -0.000005 0.000535 12 C 0.000000 0.000000 0.000000 -0.000026 -0.000001 0.000079 13 C -0.000001 0.000000 0.000001 0.000000 0.000000 -0.000007 14 C 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000011 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000008 17 C 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000008 18 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000001 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 N 0.000050 0.000000 0.000000 -0.000352 0.000194 -0.000993 23 N -0.000314 -0.000006 -0.000001 0.001349 -0.000170 0.000009 24 H -0.000008 0.000000 0.000002 -0.000014 0.000002 -0.000013 25 N 0.003251 -0.000030 -0.000032 -0.000584 0.000118 0.000010 26 H -0.000030 -0.000090 0.000000 0.000005 -0.000004 0.000001 27 H -0.000032 0.000000 -0.000081 0.000008 -0.000001 -0.000001 28 C -0.000584 0.000005 0.000008 -0.000468 -0.000244 0.000077 29 S 0.000118 -0.000004 -0.000001 -0.000244 0.000830 0.000201 30 Cu 0.000010 0.000001 -0.000001 0.000077 0.000201 0.000923 Mulliken charges and spin densities: 1 2 1 C -0.188967 -0.083462 2 C -0.193052 0.329757 3 C -0.232408 -0.102481 4 C 0.181629 0.168931 5 C 0.197337 0.128980 6 C -0.293264 0.105598 7 H 0.301921 0.003131 8 H 0.293731 -0.017276 9 H 0.222114 0.004520 10 H 0.294139 -0.006928 11 C 0.052845 -0.056395 12 C 0.283805 0.162785 13 C -0.300617 -0.093951 14 C -0.182266 0.315199 15 C -0.191280 -0.102998 16 C -0.298540 0.135322 17 C 0.208077 0.084147 18 H 0.249416 0.004162 19 H 0.292733 -0.016625 20 H 0.302224 0.004152 21 H 0.296139 -0.008362 22 N -0.153496 0.034486 23 N -0.357224 0.004065 24 H 0.364349 -0.000224 25 N -0.604906 0.002461 26 H 0.435665 -0.000125 27 H 0.377171 -0.000104 28 C 0.048474 -0.000207 29 S 0.167331 0.000920 30 Cu 0.426920 0.000523 Sum of Mulliken charges = 2.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.112954 -0.080331 2 C 0.100679 0.312481 3 C -0.010294 -0.097961 4 C 0.181629 0.168931 5 C 0.197337 0.128980 6 C 0.000875 0.098670 11 C 0.052845 -0.056395 12 C 0.283805 0.162785 13 C -0.051201 -0.089789 14 C 0.110467 0.298574 15 C 0.110944 -0.098846 16 C -0.002401 0.126960 17 C 0.208077 0.084147 22 N -0.153496 0.034486 23 N 0.007125 0.003841 25 N 0.207931 0.002231 28 C 0.048474 -0.000207 29 S 0.167331 0.000920 30 Cu 0.426920 0.000523 Electronic spatial extent (au): = 5741.2574 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1913 Y= 3.8541 Z= 1.5877 Tot= 8.3120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2415 YY= -28.7366 ZZ= -121.0648 XY= 13.2481 XZ= 6.2908 YZ= 3.3055 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 31.7728 YY= 30.2777 ZZ= -62.0505 XY= 13.2481 XZ= 6.2908 YZ= 3.3055 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -71.5615 YYY= 0.6556 ZZZ= -7.2190 XYY= -27.5314 XXY= 65.5176 XXZ= 10.9886 XZZ= 43.2841 YZZ= -12.5123 YYZ= 10.2373 XYZ= 33.7734 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3678.2547 YYYY= -1622.9238 ZZZZ= -177.3685 XXXY= 164.8856 XXXZ= 82.7016 YYYX= 49.4285 YYYZ= 2.4852 ZZZX= -14.8134 ZZZY= 27.5691 XXYY= -553.4913 XXZZ= -958.9967 YYZZ= -510.4491 XXYZ= 43.2721 YYXZ= 64.0833 ZZXY= -26.3528 N-N= 1.442439952462D+03 E-N=-4.980699244407D+03 KE= 8.317472828875D+02 1|1|UNPC-DESKTOP-GEOLAT0|SP|UwB97XD TD-FC|LANL2DZ|C14H11Cu1N3S1(2+,2)| CUI|19-Jun-2025|0||# td=(nstates=6,root=1) wb97xd/lanl2dz geom=connect ivity||Title Card Required||2,2|C,0,-3.283655,-3.031763,0.146523|C,0,- 1.911938,-3.400559,0.212745|C,0,-0.878584,-2.427655,0.202319|C,0,-1.23 1117,-1.096239,0.110621|C,0,-2.623847,-0.713031,0.063164|C,0,-3.652112 ,-1.693117,0.076966|H,0,-4.039805,-3.806676,0.158703|H,0,-1.652905,-4. 451433,0.280536|H,0,0.152131,-2.759857,0.291185|H,0,-4.697304,-1.41091 6,0.037399|C,0,-0.407852,0.140495,0.100478|C,0,-1.371654,1.274146,-0.0 00884|C,0,-1.209042,2.639462,-0.171778|C,0,-2.368667,3.45555,-0.283355 |C,0,-3.674218,2.910921,-0.229934|C,0,-3.855731,1.535918,-0.099124|C,0 ,-2.70842,0.70927,-0.000637|H,0,-0.243722,3.119731,-0.269307|H,0,-2.24 8527,4.524595,-0.418729|H,0,-4.529214,3.570618,-0.309031|H,0,-4.852208 ,1.110665,-0.085363|N,0,0.894071,0.096654,0.179885|N,0,1.622555,1.2573 08,0.353676|H,0,1.149197,2.054694,0.764355|N,0,3.591584,2.445703,0.572 065|H,0,4.600276,2.519597,0.50544|H,0,3.095182,3.269194,0.888315|C,0,3 .01233,1.280616,0.250571|S,0,3.999529,-0.057933,-0.28182|Cu,0,2.189793 ,-1.479828,-0.253097||Version=EM64W-G09RevD.01|State=2-A|HF=-909.69073 15|S2=0.792623|S2-1=0.|S2A=0.751354|RMSD=7.402e-009|PG=C01 [X(C14H11Cu 1N3S1)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 7 minutes 46.0 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 19 22:21:49 2025.