Gaussian 09 5-Sep-2023 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP SP #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) 548.1959109999999 1 1 AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.098,-3.1586,-.5127;-.019,-2.5037,.0596;-1.0594,-3.2989,.5707;.1056,-5.3235,-.055;-1.925,-2.8083,1.0092;.1585,-6.4077,-.0998;-.0842,-1.0218,.0727;1.0779,-.314,-.0169;2.2137,-2.2917,-1.0563;3.1281,-2.8733,-1.1885;1.9351,-1.8979,-2.0436;3.2602,-1.1741,.982;3.2445,-.1808,2.0924;4.0614,.5351,1.9199;3.4717,-.6916,3.0351;2.3057,.3615,2.1799;4.3641,-2.1808,1.0573;3.9848,-3.0215,1.6576;5.2367,-1.7767,1.5781;4.6657,-2.585,.0908;-3.9209,1.1992,.0624;-4.6878,1.4708,1.7113;-5.5926,2.0809,1.6202;-3.9726,1.977,2.3663;-4.9451,.505,2.1559;-3.6804,2.8948,-.6068;-4.6161,3.4628,-.575;-3.3299,2.8273,-1.6408;-2.9169,3.4096,-.0162;-5.2836,.4994,-.9529;-5.5606,-.4839,-.5615;-4.9443,.381,-1.986;-6.1573,1.1592,-.9303;-1.9197,-.0309,.0971;-.9974,-4.6926,.5243;-1.8117,-5.2838,.9344;1.1495,-4.5505,-.5739;2.0144,-5.0351,-1.0214;2.3786,-1.1035,-.1091;3.2935,-.3791,-.6722;4.1701,.3596,-1.5442;4.5096,1.0802,-.9379;5.2845,-.4111,-2.0349;5.0822,2.0054,.339;5.9195,-.7652,-1.2156;4.8735,-1.2636,-2.5781;5.877,.2021,-2.7202;6.0087,2.2651,.2081;4.3185,3.1732,.7003;3.3054,2.8297,.9088;4.7384,3.6408,1.5971;4.287,3.8988,-.1191;1.088,1.178,-.0816;1.5513,1.8446,-1.2292;.553,1.954,.9637;1.4595,3.2342,-1.3379;1.9671,1.2698,-2.0494;.4681,3.3445,.86;.1934,1.4551,1.859;.9154,3.9902,-.2959;1.8102,3.7255,-2.2415;.0529,3.9207,1.6826;.8474,5.0711,-.3807;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-181750.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldis 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 single point 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 12 12 12 12 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 12 1 16 1 12 16 1 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 1 2 3 4 7 8 9 12 13 17 22 26 30 35 37 39 43 49 53 54 55 56 58 60 5 6 10 11 14 15 16 18 19 20 23 24 25 27 28 29 31 32 33 36 38 40 42 45 46 47 48 50 51 52 57 59 61 62 63 21 41 44 6-311+G(d,p) 34 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 15 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 8 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 63 63 63 1.00e+00 60 T Grimme-D3 -0.0817328546 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.1959109999999 AuxInfo=1/0/N:13,17,60,56,58,4,35,54,55,37,3,9,7,12,53,1,2,39,8;22,26,30,21;43,41;49,44;34/E:(1,2)(4,5)(8,9);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.3,15.3,16.3,17.3,19.3;;;;/rA:63nC3C3C3C3HHC3C3CHHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHOHCOHHHHCHHHC3C3C3C3HC3HC3HHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s13;s13;s12;s17;s17;s17;;s21;s22;s22;s22;s21;s26;s26;s26;s21;s30;s30;s30;s7s21;s3s4;s35;s1s4;s37;s8s9s12;s39;;s41;s41;;s43;s43;s43;s44;s44;s49;s49;s49;s8;s53;s53;s54;s54;s55;s55;s56s58;s56;s58;s60;/rC:1.098,-3.1586,-.5127;-.019,-2.5037,.0596;-1.0594,-3.2989,.5707;.1056,-5.3235,-.055;-1.925,-2.8083,1.0093;.1585,-6.4077,-.0998;-.0842,-1.0218,.0727;1.0779,-.314,-.0168;2.2137,-2.2917,-1.0563;3.1281,-2.8733,-1.1884;1.9351,-1.8979,-2.0436;3.2602,-1.1741,.982;3.2445,-.1808,2.0924;4.0614,.5351,1.9199;3.4717,-.6916,3.0351;2.3057,.3615,2.1799;4.3641,-2.1808,1.0573;3.9848,-3.0215,1.6576;5.2367,-1.7767,1.5781;4.6656,-2.5849,.0908;-3.9209,1.1992,.0624;-4.6878,1.4708,1.7113;-5.5926,2.0809,1.6202;-3.9726,1.977,2.3663;-4.9451,.505,2.1559;-3.6804,2.8948,-.6067;-4.6161,3.4628,-.575;-3.3299,2.8273,-1.6408;-2.9169,3.4096,-.0162;-5.2836,.4994,-.9529;-5.5606,-.4839,-.5615;-4.9443,.381,-1.986;-6.1573,1.1592,-.9303;-1.9197,-.0309,.0971;-.9974,-4.6926,.5244;-1.8117,-5.2838,.9344;1.1495,-4.5505,-.5739;2.0144,-5.0351,-1.0214;2.3785,-1.1035,-.1091;3.2935,-.3791,-.6722;4.1701,.3596,-1.5442;4.5096,1.0802,-.9379;5.2845,-.4111,-2.0349;5.0822,2.0054,.339;5.9195,-.7652,-1.2156;4.8735,-1.2636,-2.5781;5.877,.2022,-2.7202;6.0086,2.2651,.2081;4.3185,3.1732,.7003;3.3054,2.8297,.9088;4.7384,3.6408,1.5971;4.287,3.8988,-.1191;1.088,1.178,-.0816;1.5513,1.8446,-1.2292;.553,1.954,.9637;1.4595,3.2342,-1.3379;1.9671,1.2698,-2.0494;.4681,3.3445,.86;.1934,1.4551,1.859;.9154,3.9902,-.2959;1.8102,3.7255,-2.2415;.0529,3.9207,1.6826;.8474,5.0711,-.3807;/R:/0/N:13,17,22,26,30,60,56,58,4,35,54,55,37,3,9,12,53,1,2,39,8,7,34,21;43,41;49,44/E:(1,2)(3,4,5)(7,8)(11,12);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.4;; 0.1729965 0.1023681 0.0715380 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 863 863 863 863 863 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1561.37097997456 -1561.55385078533 -0.182870810766 -1563.22793801166 -1.674087226337 -1563.36383845926 -0.135900447596 -1563.44083518719 -0.076996727927 -1563.45091243362 -0.010077246429 -1563.45137175760 -0.000459323980 -1563.45148339645 -0.000111638852 -1563.45149394987 -0.000010553418 -1563.45149519494 -0.000001245077 -1563.45149530747 -0.000000112527 -1563.45149531852 -0.000000011044 -1563.45149531994 -0.000000001427 -1563.45149531986 0.000000000081 -1563.45149532003 -0.000000000168 -1563.45149531993 0.000000000098 -1563.45149531986 0.000000000075 -1563.45149532 17 1.467439781888e+03 -9.927234048789e+03 3.731175062548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2354156 IEndB= 2354156 NGot= 5502926848 MDV= 5501361095 LenX= 5501361095 LenY= 5500589333 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. Fock matrices will be formed incrementally for 20 cycles. PT9407.900S Tue Sep 5 16:39:17 2023 -10.23332 -10.22675 -10.20785 -10.20250 -10.20148 -10.20039 -10.19772 -10.19626 -10.19224 -10.19025 -10.18970 -10.18952 -10.18933 -10.18885 -10.18880 -10.18838 -10.18741 -10.18649 -10.18564 -10.18404 -10.18286 -10.18046 -6.59052 -4.75163 -4.75161 -4.74895 -4.16115 -2.34833 -2.32878 -2.32800 -1.07545 -1.05921 -0.90505 -0.87326 -0.87003 -0.82204 -0.79448 -0.79130 -0.77075 -0.76168 -0.75181 -0.74161 -0.72324 -0.72044 -0.71653 -0.71622 -0.71251 -0.68162 -0.63944 -0.62159 -0.60731 -0.59858 -0.58151 -0.57081 -0.56399 -0.54535 -0.54167 -0.53315 -0.52087 -0.51579 -0.49845 -0.48371 -0.47797 -0.47475 -0.47142 -0.46950 -0.46852 -0.46364 -0.46284 -0.46025 -0.45192 -0.45149 -0.44994 -0.44475 -0.43508 -0.43133 -0.42751 -0.42587 -0.42544 -0.42233 -0.42003 -0.41347 -0.41115 -0.41077 -0.40226 -0.39538 -0.38759 -0.37778 -0.37276 -0.36958 -0.36811 -0.36741 -0.36701 -0.35744 -0.35343 -0.34691 -0.33316 -0.32683 -0.31570 -0.30620 -0.30398 -0.30268 -0.28941 -0.28062 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0.24585 0.24860 0.25129 0.25274 0.25438 0.25854 0.26223 0.26388 0.26492 0.26775 0.26872 0.26990 0.27340 0.27689 0.27865 0.28248 0.28500 0.28669 0.28969 0.29115 0.29322 0.29391 0.29630 0.29960 0.30007 0.30384 0.30494 0.30955 0.31114 0.31362 0.31678 0.32099 0.32508 0.32542 0.32813 0.33240 0.33375 0.33664 0.34004 0.34368 0.34562 0.34820 0.34951 0.35334 0.36047 0.36258 0.36341 0.36877 0.36983 0.37465 0.37691 0.38343 0.38760 0.39516 0.39895 0.40274 0.40863 0.41172 0.42294 0.42775 0.43339 0.43719 0.44671 0.45358 0.45993 0.46596 0.46747 0.47693 0.48082 0.48861 0.49259 0.50155 0.50773 0.51003 0.51150 0.51641 0.51987 0.52381 0.52785 0.52817 0.53460 0.53610 0.53869 0.54097 0.54232 0.54387 0.55117 0.55347 0.55668 0.56096 0.56354 0.56475 0.57297 0.58046 0.58153 0.58434 0.58775 0.59295 0.59621 0.60041 0.60528 0.61214 0.61572 0.62011 0.62137 0.62284 0.62743 0.63316 0.63458 0.63758 0.64388 0.64637 0.64960 0.65244 0.65695 0.65903 0.66027 0.67015 0.67204 0.67628 0.67689 0.68136 0.68258 0.68645 0.68976 0.69025 0.69551 0.69670 0.69753 0.69865 0.70354 0.70447 0.71247 0.71393 0.71692 0.71870 0.72231 0.72592 0.73181 0.73690 0.73778 0.74180 0.74679 0.75055 0.75314 0.75479 0.75590 0.76422 0.76968 0.77245 0.77579 0.77970 0.78342 0.78893 0.79315 0.79553 0.80198 0.80550 0.81123 0.81633 0.81959 0.82448 0.82826 0.83220 0.83549 0.84232 0.84457 0.84941 0.85045 0.85568 0.86117 0.87101 0.87702 0.87767 0.89148 0.89357 0.90253 0.90385 0.91637 0.92942 0.93265 0.93483 0.94312 0.94615 0.94866 0.95604 0.96690 0.97089 0.97771 0.98191 0.98449 0.99079 0.99238 0.99817 1.00584 1.01289 1.01636 1.02699 1.03097 1.03581 1.04392 1.04696 1.04776 1.05319 1.05667 1.06397 1.07160 1.07691 1.08911 1.09572 1.09940 1.10402 1.10954 1.11481 1.12544 1.12886 1.13836 1.14422 1.14991 1.15841 1.16562 1.17942 1.18509 1.19952 1.20656 1.21660 1.22588 1.23392 1.23866 1.24675 1.25028 1.26387 1.27420 1.27923 1.29389 1.30725 1.31985 1.33117 1.33871 1.34632 1.34718 1.35727 1.36840 1.38142 1.40595 1.41564 1.42099 1.42826 1.43260 1.43675 1.43898 1.44394 1.44724 1.45309 1.46113 1.46741 1.47594 1.48514 1.48903 1.49747 1.50737 1.51170 1.52127 1.52247 1.52700 1.53141 1.53761 1.54243 1.55137 1.55366 1.55442 1.55652 1.56230 1.56564 1.56875 1.57123 1.57208 1.57455 1.57682 1.57834 1.58353 1.58576 1.59067 1.59152 1.59521 1.59644 1.60481 1.60951 1.61150 1.61649 1.62000 1.62254 1.62661 1.63128 1.63655 1.64398 1.64643 1.65263 1.65447 1.66602 1.66915 1.67605 1.68592 1.69301 1.69518 1.69985 1.70963 1.71597 1.72634 1.72888 1.73135 1.73386 1.73985 1.74474 1.75082 1.75415 1.75727 1.76065 1.76383 1.76802 1.77458 1.78244 1.78792 1.80074 1.80564 1.81114 1.81287 1.81762 1.82089 1.82991 1.83258 1.84433 1.84815 1.86059 1.86385 1.87716 1.88642 1.89238 1.89960 1.90127 1.91294 1.91548 1.92155 1.93584 1.93726 1.94308 1.95363 1.95713 1.96306 1.96729 1.97145 1.97778 1.98189 1.98891 1.99446 1.99819 2.00245 2.00633 2.00764 2.01794 2.02087 2.02507 2.02850 2.03692 2.04405 2.04966 2.05488 2.06013 2.07625 2.08121 2.09760 2.10454 2.10798 2.11419 2.12498 2.13773 2.14722 2.15094 2.16178 2.16571 2.16801 2.17240 2.17875 2.20074 2.21016 2.22169 2.22799 2.23125 2.23363 2.25301 2.26729 2.28999 2.29203 2.30697 2.30902 2.33141 2.33496 2.34107 2.34653 2.36615 2.38302 2.39270 2.40198 2.41307 2.41745 2.42368 2.42540 2.43094 2.43980 2.44429 2.44637 2.44900 2.44977 2.45911 2.46414 2.47197 2.48535 2.49487 2.49663 2.50098 2.50308 2.50688 2.51471 2.51923 2.52192 2.52512 2.52751 2.53651 2.54164 2.54660 2.55084 2.55772 2.56106 2.57256 2.58571 2.58854 2.59485 2.60967 2.61651 2.62310 2.62990 2.63632 2.65244 2.65473 2.65899 2.66439 2.67005 2.68017 2.68668 2.69265 2.69632 2.70478 2.70875 2.71785 2.72433 2.73727 2.74106 2.74592 2.76238 2.77414 2.77959 2.78711 2.79019 2.79453 2.81334 2.81946 2.82524 2.82812 2.83339 2.83603 2.84243 2.85395 2.86002 2.86205 2.86824 2.87502 2.87864 2.88570 2.90243 2.90826 2.91236 2.92487 2.93078 2.93450 2.94504 2.94686 2.95717 2.95994 2.97048 2.97475 2.98587 3.00496 3.01718 3.02780 3.04678 3.05534 3.08422 3.10561 3.11059 3.11484 3.14060 3.14420 3.15808 3.17470 3.18381 3.19238 3.19577 3.21279 3.22553 3.23433 3.23704 3.25416 3.27753 3.28290 3.29061 3.31090 3.32398 3.33934 3.39074 3.40391 3.41031 3.41690 3.45412 3.52169 3.52514 3.54602 3.55797 3.59379 3.59752 3.61171 3.63778 3.70128 3.72055 3.72391 3.73046 3.74984 3.75205 3.75328 3.75621 3.76871 3.77326 3.77491 3.77925 3.79961 3.81189 3.83513 3.84537 3.85354 3.87865 3.89031 3.97039 3.98768 4.01903 4.02570 4.02824 4.04534 4.07378 4.11564 4.15978 4.17592 4.18163 4.25918 4.32047 4.34881 4.47691 4.58312 4.83556 4.84265 5.05706 5.16545 5.42379 5.46426 5.58745 5.62727 7.20215 14.00756 14.02757 14.11142 23.56991 23.69624 23.74088 23.80050 23.88124 23.90449 23.91274 23.91509 23.91775 23.91980 23.92778 23.94991 23.95317 23.97225 23.97783 23.98442 24.03040 24.04631 24.07395 24.08059 24.08650 24.16311 24.16971 24.19741 43.77644 43.88529 44.06617 49.88305 49.95778 88.09088 163.38216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 C C C C H H C C C H H C C H H H C H H H P C H H H C H H H C H H H Au C H C H C H O H C O H H H H C H H H C C C C H C H C H H H 0.187171 0.132018 -0.151538 -0.361068 0.142527 0.143828 -0.492330 0.423443 -0.381409 0.136330 0.195710 -0.497366 -0.720832 0.231891 0.197792 0.195845 -0.504404 0.231252 0.200334 0.183188 0.586330 -0.772200 0.188773 0.202622 0.208279 -0.722434 0.182208 0.209375 0.211021 -0.669417 0.203996 0.202773 0.183213 0.317600 -0.434513 0.141203 -0.050836 0.130675 0.698425 0.431382 -0.267174 0.367011 -0.296916 -0.447568 0.168981 0.183815 0.176927 0.329167 -0.315873 0.171044 0.162251 0.171419 1.255967 -0.874622 -0.633462 -0.270390 0.172631 -0.313269 0.144103 -0.254718 0.144001 0.142165 0.143651 1.00000 10.8873 4.5049 1.3893 11.8642 -60.6922 -159.0157 -182.6827 -8.7628 -3.5368 1.3057 73.4380 -24.8855 -48.5525 -8.7628 -3.5368 1.3057 68.0958 67.4568 -1.0933 -4.0017 106.9373 -10.9878 -39.5194 24.2823 5.3848 7.4834 -7056.6364 -6473.2700 -1308.0721 422.5627 17.0383 394.5161 6.6254 158.1325 -1.1563 -2381.1309 -1769.7854 -1420.9937 2.6688 7.3843 64.6507 GINC-KIMIK6013 EGARCIA 2023-09-05T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1563.4514953 RMSD=6.793e-09 Dipole=3.2608475,1.8105376,0.5519258 Quadrupole=54.5993333,-18.501753,-36.0975802,-6.5149634,-2.62953,0.9707676 PG=C01 [X(C24H35Au1O2P1)] 0 1.097963 -3.158635 -0.512695 0 -0.019043 -2.503673 0.059588 0 -1.059373 -3.298876 0.570742 0 0.10564 -5.323457 -0.054971 0 -1.924997 -2.808293 1.009254 0 0.158498 -6.407696 -0.099806 0 -0.084233 -1.021789 0.072749 0 1.077893 -0.314039 -0.016845 0 2.213702 -2.291683 -1.056337 0 3.128115 -2.873284 -1.188446 0 1.935147 -1.897927 -2.043636 0 3.260233 -1.174095 0.982029 0 3.244503 -0.180756 2.092352 0 4.061438 0.535132 1.919938 0 3.471702 -0.691633 3.035084 0 2.305723 0.361517 2.179851 0 4.364123 -2.180783 1.057263 0 3.984792 -3.021536 1.657637 0 5.236749 -1.776657 1.578083 0 4.665648 -2.584947 0.090799 0 -3.92088 1.199193 0.062372 0 -4.687805 1.470812 1.711344 0 -5.592572 2.080942 1.620198 0 -3.9726 1.977027 2.366279 0 -4.94512 0.505042 2.155929 0 -3.680436 2.894845 -0.606746 0 -4.616141 3.462785 -0.57504 0 -3.329865 2.827336 -1.640765 0 -2.916896 3.40963 -0.016201 0 -5.2836 0.499374 -0.952949 0 -5.560626 -0.483865 -0.561478 0 -4.944292 0.381015 -1.985992 0 -6.157292 1.15917 -0.930302 0 -1.919666 -0.030879 0.097071 0 -0.997362 -4.692606 0.524351 0 -1.81174 -5.283801 0.934371 0 1.149466 -4.550532 -0.573908 0 2.014373 -5.035118 -1.021371 0 2.378545 -1.10347 -0.109076 0 3.29354 -0.379138 -0.672196 0 4.170145 0.359602 -1.544158 0 4.509567 1.08024 -0.93792 0 5.284455 -0.411127 -2.03485 0 5.08215 2.005374 0.339033 0 5.919479 -0.765215 -1.215621 0 4.873522 -1.263642 -2.578121 0 5.877009 0.202152 -2.720181 0 6.008646 2.265056 0.208076 0 4.318454 3.173164 0.700317 0 3.305417 2.829673 0.908816 0 4.73844 3.640771 1.597057 0 4.286966 3.898843 -0.119081 0 1.088 1.177987 -0.081579 0 1.551269 1.844592 -1.2292 0 0.553029 1.954034 0.963687 0 1.459468 3.234184 -1.337872 0 1.967117 1.269784 -2.049362 0 0.468096 3.344487 0.860016 0 0.193426 1.455062 1.858975 0 0.915402 3.990204 -0.295883 0 1.810176 3.725498 -2.24147 0 0.052924 3.920665 1.682573 0 0.847422 5.07106 -0.380695