Gaussian 09 18-Jul-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) 511.58471099999986 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,53;24,28,32,23;43,41;49,47;36/E:(1,2);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:53nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HOHCHHHOHCHHHCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;;s41;s41;s43;s43;s43;;s47;s47;s49;s49;s49;s8;/rC:.0888,2.0507,2.1887;-.0085,.7655,1.6285;-.2357,-.3346,2.4688;-.2582,1.151,4.3933;-.3245,-1.3341,2.0543;-.3593,1.2921,5.4657;.1375,.8355,.1606;.1714,-.199,-.7059;.3507,3.0995,1.1389;1.3543,3.5288,1.2351;-.3502,3.9397,1.2;.2576,2.3219,-.2268;1.1594,2.4872,-.8215;-.9279,2.8346,-.9909;-.7748,3.8049,-1.9747;.2021,3.9125,-2.4465;-1.6321,4.0341,-2.6088;-.7895,4.8109,-1.1439;-2.2808,2.3992,-.5475;-2.3423,2.3276,.5438;-3.0751,3.0391,-.9368;-2.4314,1.3807,-.9316;.0476,-4.5641,-.106;.5806,-5.5464,-1.564;.5326,-6.6177,-1.3429;-.0717,-5.3209,-2.4124;1.6067,-5.2753,-1.829;-1.6179,-5.2193,.3081;-1.5782,-6.3044,.4488;-1.9756,-4.7462,1.2272;-2.3138,-4.9821,-.5016;1.1226,-5.15,1.2637;2.1612,-4.8816,1.0508;.8199,-4.664,2.1957;1.0426,-6.2362,1.3771;.1088,-2.2424,-.4254;-.3563,-.1346,3.8439;-.535,-.9865,4.4944;-.0362,2.2517,3.5619;.0386,3.2526,3.9793;-.7767,5.9336,-.3685;.1601,6.3017,-.4347;-1.7124,6.9161,-.8646;-1.4735,7.2027,-1.8939;-2.7046,6.4642,-.8254;-1.6844,7.7953,-.2157;1.6806,6.8452,-.6457;1.8473,7.6327,-.1022;2.6954,5.8666,-.3584;2.4762,4.9988,-.9834;3.6869,6.252,-.6176;2.6812,5.5669,.6962;.3001,.2931,-2.4587;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,53,23;43,41;49,47/E:(1,2)(3,4,5);;/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28336.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 12 12 12 12 1 1 12 12 12 1 1 12 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 16 1 12 1 1 1 16 1 12 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 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 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 1 1 0 0 0 1 1 0 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 1 1 0 1 0 1 1 1 3 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 14 15 19 24 28 32 37 39 43 49 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 42 44 45 46 48 50 51 52 23 41 47 53 6-311+G(d,p) 36 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 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 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 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 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 8 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 17 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 53 53 53 1.00e+00 60 F Grimme-D3 -0.0610033327 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 0 511.58471099999986 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,14,1,2,12,7,53;24,28,32,23;43,41;49,47;36/E:(1,2);(1,2,3);;;/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,13.3;;;;/rA:53nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HOHCHHHOHCHHHCl/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;;s41;s41;s43;s43;s43;;s47;s47;s49;s49;s49;s8;/rC:.0888,2.0508,2.1887;-.0085,.7655,1.6285;-.2358,-.3345,2.4688;-.2582,1.151,4.3933;-.3245,-1.3341,2.0543;-.3593,1.2921,5.4657;.1375,.8355,.1606;.1714,-.199,-.7059;.3507,3.0995,1.1389;1.3543,3.5288,1.2351;-.3502,3.9397,1.2;.2577,2.3219,-.2268;1.1594,2.4872,-.8215;-.9279,2.8345,-.9909;-.7748,3.8049,-1.9747;.2021,3.9125,-2.4465;-1.6322,4.0341,-2.6088;-.7895,4.8109,-1.1439;-2.2808,2.3992,-.5475;-2.3423,2.3275,.5438;-3.0751,3.0391,-.9368;-2.4314,1.3807,-.9316;.0476,-4.5641,-.106;.5807,-5.5464,-1.564;.5326,-6.6177,-1.3429;-.0717,-5.3209,-2.4124;1.6067,-5.2753,-1.829;-1.6179,-5.2193,.3081;-1.5782,-6.3044,.4488;-1.9756,-4.7463,1.2272;-2.3138,-4.9821,-.5016;1.1226,-5.15,1.2637;2.1612,-4.8816,1.0508;.8199,-4.664,2.1957;1.0426,-6.2361,1.3771;.1088,-2.2424,-.4254;-.3563,-.1346,3.8439;-.535,-.9865,4.4944;-.0362,2.2517,3.5619;.0386,3.2526,3.9793;-.7767,5.9335,-.3685;.1601,6.3017,-.4347;-1.7124,6.9161,-.8646;-1.4735,7.2027,-1.8939;-2.7046,6.4642,-.8254;-1.6844,7.7953,-.2157;1.6806,6.8452,-.6457;1.8473,7.6327,-.1022;2.6954,5.8666,-.3583;2.4762,4.9988,-.9834;3.6869,6.2521,-.6176;2.6812,5.5669,.6962;.3001,.2931,-2.4587;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,53,23;43,41;49,47/E:(1,2)(3,4,5);;/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 0.3057510 0.0749156 0.0666963 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= 708 710 714 714 715 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 1 1 -1789.24565118458 -1789.98423522117 -0.738584036590 -1790.16018293473 -0.175947713555 -1788.74232061335 1.417862321381 -1791.81985473059 -3.077534117245 -1791.89594964058 -0.076094909989 -1791.95341531869 -0.057465678108 -1791.95680150319 -0.003386184499 -1791.95771856341 -0.000917060227 -1791.95778022134 -0.000061657928 -1791.95779566270 -0.000015441361 -1791.95779710854 -0.000001445836 -1791.95779738928 -0.000000280742 -1791.95779740835 -0.000000019071 -1791.95779741047 -0.000000002119 -1791.95779741084 -0.000000000369 -1791.95779741060 0.000000000243 -1791.95779741063 -0.000000000028 -1791.95779741 18 1.695989849400e+03 -9.110880057701e+03 3.145186210775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1685165 IEndB= 1685165 NGot= 5502926848 MDV= 5501808146 LenX= 5501808146 LenY= 5501258324 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. PT7367.300S 2023-07-18T11:36:39.000 -10.24409 -10.24029 -10.22881 -10.22170 -10.20629 -10.20294 -10.20229 -10.20209 -10.20005 -10.19872 -10.19190 -10.19180 -10.19162 -10.19086 -10.19022 -10.18971 -10.18915 -9.46583 -7.22948 -7.22133 -7.22069 -6.59610 -4.75715 -4.75714 -4.75469 -4.17188 -2.36006 -2.33886 -2.33850 -1.08185 -1.06347 -0.90995 -0.87245 -0.85497 -0.82036 -0.79817 -0.78061 -0.74551 -0.74410 -0.73071 -0.72246 -0.71950 -0.71938 -0.71722 -0.66409 -0.63956 -0.59991 -0.58050 -0.57495 -0.57124 -0.55211 -0.54669 -0.52605 -0.51003 -0.50257 -0.49792 -0.48396 -0.47676 -0.47415 -0.47037 -0.46613 -0.46446 -0.46031 -0.45492 -0.45463 -0.44688 -0.43858 -0.43192 -0.42848 -0.42831 -0.42442 -0.41784 -0.41365 -0.41301 -0.40349 -0.39374 -0.39095 -0.38781 -0.37881 -0.37292 -0.37258 -0.36975 -0.36538 -0.35917 -0.35624 -0.33363 -0.33021 -0.32632 -0.32233 -0.31401 -0.31220 -0.31075 -0.30130 -0.28432 -0.26800 -0.25937 -0.22868 -0.10439 -0.06424 -0.03099 -0.02860 -0.02079 -0.01715 -0.01584 -0.00519 0.00098 0.00179 0.00654 0.01037 0.01596 0.02082 0.02326 0.02538 0.02888 0.03127 0.03406 0.03450 0.03795 0.03894 0.03974 0.04266 0.04472 0.05105 0.05335 0.05578 0.05825 0.06145 0.06445 0.06591 0.06872 0.06920 0.07416 0.07738 0.08055 0.08251 0.08451 0.08847 0.09057 0.09365 0.09462 0.09593 0.09947 0.10100 0.10413 0.10491 0.10929 0.11116 0.11390 0.11583 0.11801 0.12004 0.12254 0.12548 0.12895 0.13342 0.13451 0.13621 0.13811 0.13872 0.14074 0.14227 0.14399 0.14805 0.15023 0.15225 0.15379 0.15725 0.15912 0.16030 0.16455 0.16635 0.16827 0.17059 0.17621 0.17715 0.17882 0.17936 0.18304 0.18478 0.18669 0.19000 0.19397 0.19652 0.19885 0.20029 0.20300 0.20768 0.20967 0.21213 0.21350 0.21387 0.21736 0.22046 0.22261 0.22661 0.22950 0.23213 0.23481 0.23972 0.24102 0.24274 0.24582 0.24824 0.25258 0.25373 0.25671 0.26156 0.26327 0.26581 0.26724 0.27070 0.27300 0.27593 0.27914 0.28502 0.28679 0.28955 0.29239 0.29359 0.29838 0.30043 0.30378 0.30655 0.30944 0.31102 0.31549 0.31929 0.32088 0.32394 0.32700 0.33147 0.33767 0.34131 0.34321 0.34726 0.35292 0.35650 0.36005 0.36524 0.36944 0.37280 0.38176 0.38515 0.38817 0.39355 0.40449 0.40881 0.41419 0.41581 0.42273 0.42840 0.43316 0.44170 0.45465 0.46005 0.47521 0.47690 0.48792 0.49380 0.49581 0.50348 0.50471 0.50673 0.51161 0.51704 0.51745 0.52182 0.52605 0.52932 0.53351 0.53673 0.53968 0.54552 0.54822 0.55296 0.55522 0.55968 0.56114 0.57137 0.57555 0.57758 0.58724 0.59510 0.59978 0.60398 0.60870 0.61060 0.61405 0.62079 0.62193 0.63023 0.63054 0.63423 0.63955 0.64133 0.64428 0.64823 0.65115 0.65214 0.65703 0.66030 0.66586 0.66654 0.67052 0.67581 0.67749 0.68335 0.68731 0.69114 0.69445 0.70036 0.70227 0.70945 0.71608 0.71938 0.72046 0.72610 0.72790 0.72924 0.73473 0.74280 0.74637 0.75197 0.75446 0.75789 0.76137 0.76865 0.77651 0.78515 0.79042 0.79678 0.80361 0.81654 0.82309 0.82705 0.83823 0.84043 0.84467 0.85422 0.85887 0.86265 0.86726 0.87700 0.89138 0.89428 0.90008 0.90831 0.91255 0.92832 0.93225 0.93517 0.93614 0.94513 0.95002 0.95685 0.96111 0.96830 0.97564 0.98260 0.98862 0.99242 1.00252 1.00420 1.01269 1.02129 1.02698 1.03366 1.03845 1.04881 1.05017 1.05229 1.06034 1.07229 1.07633 1.08793 1.09280 1.09523 1.10179 1.10713 1.11807 1.12629 1.13805 1.14450 1.15426 1.17371 1.18571 1.19528 1.21221 1.22171 1.22599 1.23374 1.23921 1.24765 1.25294 1.26837 1.27691 1.32221 1.33072 1.33773 1.34972 1.35107 1.36024 1.36811 1.37614 1.40971 1.41572 1.41862 1.42188 1.42803 1.43159 1.43846 1.44375 1.44514 1.45051 1.45909 1.46275 1.47922 1.48728 1.49776 1.50100 1.50994 1.51183 1.52060 1.52679 1.53192 1.54170 1.54938 1.55071 1.55988 1.56044 1.56299 1.56385 1.56525 1.56812 1.56993 1.57778 1.58222 1.58996 1.59260 1.59989 1.60360 1.61067 1.61571 1.61724 1.62950 1.63431 1.63642 1.63864 1.64626 1.64943 1.65602 1.66375 1.66830 1.67384 1.67663 1.68567 1.70067 1.70989 1.71468 1.71947 1.73032 1.73088 1.74089 1.74279 1.74861 1.75413 1.76561 1.76847 1.78810 1.79263 1.80106 1.80366 1.80851 1.81098 1.82327 1.83432 1.83968 1.84627 1.87324 1.88259 1.89305 1.89398 1.89975 1.90432 1.92325 1.93058 1.93835 1.95482 1.96040 1.96666 1.97002 1.97653 1.98364 1.99473 1.99569 2.00246 2.00910 2.01538 2.01806 2.02352 2.03262 2.03562 2.04966 2.05804 2.06345 2.08451 2.09359 2.11387 2.12120 2.13774 2.14185 2.15632 2.16167 2.16478 2.16558 2.17054 2.18359 2.19620 2.21642 2.22101 2.22404 2.22964 2.26665 2.26930 2.28496 2.30013 2.30488 2.31630 2.32249 2.34838 2.35786 2.37645 2.37728 2.39327 2.39863 2.40908 2.41391 2.42295 2.42880 2.43406 2.43617 2.44199 2.45019 2.45263 2.46614 2.47567 2.47674 2.48323 2.48564 2.48885 2.49499 2.49697 2.50273 2.50540 2.51265 2.51662 2.53505 2.54614 2.55398 2.55904 2.56613 2.56777 2.57237 2.58437 2.59555 2.60081 2.60525 2.62027 2.63153 2.64482 2.65298 2.65762 2.66496 2.68299 2.68434 2.68761 2.69593 2.70164 2.71476 2.73003 2.73995 2.74954 2.75144 2.76000 2.77636 2.78366 2.80068 2.80370 2.80678 2.82735 2.82999 2.83171 2.84106 2.85277 2.85964 2.88305 2.90306 2.91030 2.92307 2.93185 2.93673 2.94172 2.94692 2.95188 2.96088 2.97346 2.99342 3.02010 3.02827 3.05822 3.07571 3.10505 3.11383 3.13112 3.13512 3.15816 3.17251 3.17435 3.19889 3.20865 3.21538 3.22453 3.24835 3.27513 3.28085 3.29745 3.31538 3.32865 3.36762 3.39050 3.40924 3.49279 3.53086 3.57600 3.59166 3.64518 3.66170 3.69706 3.71930 3.72264 3.73170 3.74440 3.74605 3.74766 3.75162 3.76229 3.76577 3.77086 3.78624 3.79560 3.81263 3.83028 3.86892 3.93395 3.98251 4.01436 4.03374 4.03483 4.07233 4.15881 4.19205 4.27569 4.32371 4.35744 4.50586 4.84048 5.03139 5.14013 5.35952 5.46673 5.56603 5.61941 7.18365 9.83527 13.99967 14.00943 14.09838 23.51170 23.67524 23.74203 23.84758 23.87019 23.88592 23.90934 23.91256 23.91755 23.92170 23.94155 23.96006 23.98446 24.05267 24.07381 24.08276 24.15266 24.16989 25.94853 26.34786 26.62197 43.72320 43.82027 44.03305 49.85274 49.91183 88.05941 163.36062 215.84043 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 C C C C H H C C C H H C 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 O H C H H H O H C H H H Cl 0.367251 0.149125 -0.080602 -0.392554 0.162575 0.148047 0.562186 -1.308003 -0.782840 0.199855 0.212000 -0.590457 0.194806 0.659522 -0.845950 0.215001 0.211059 0.386221 -0.769297 0.208716 0.185496 0.223449 0.638049 -0.656993 0.185746 0.205472 0.204799 -0.727878 0.188037 0.203165 0.209858 -0.719778 0.208465 0.204357 0.187064 0.465079 -0.081085 0.144248 -0.394097 0.137904 -0.407247 0.463402 -0.281443 0.172072 0.174651 0.172348 -0.463977 0.304309 -0.294066 0.171041 0.168128 0.160680 0.742085 1.00000 -0.9479 10.7141 0.4737 10.7663 -154.1751 16.5594 -165.2601 4.8168 5.5444 -8.9669 -53.2165 117.5180 -64.3015 4.8168 5.5444 -8.9669 23.2896 280.4125 -39.0504 55.0203 6.9680 -48.8312 -10.0592 -68.6331 -56.4617 33.4899 -1212.4912 -7058.9673 -3200.4198 81.4785 38.4154 366.9443 30.6820 -6.9381 102.8212 -2011.3159 -835.5312 -2849.3633 -15.7357 200.1197 -32.4562 GINC-KIMIK6005 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1791.9577974 RMSD=5.469e-09 Dipole=-0.3214984,2.9496295,-0.0780019 Quadrupole=-39.5651346,87.3717492,-47.8066146,3.5811772,4.1221381,-6.6666877 PG=C01 [X(C18H30Au1Cl1O2P1)] 0 0.088846 2.050751 2.188656 0 -0.008525 0.765468 1.628465 0 -0.235754 -0.334546 2.468759 0 -0.258155 1.150976 4.393341 0 -0.32451 -1.334146 2.054309 0 -0.359341 1.292094 5.465667 0 0.137481 0.835455 0.160645 0 0.171403 -0.199023 -0.705931 0 0.350705 3.099532 1.138926 0 1.354268 3.528758 1.235083 0 -0.350156 3.939727 1.2 0 0.257652 2.321884 -0.226849 0 1.159433 2.487161 -0.821515 0 -0.927901 2.834549 -0.990872 0 -0.774785 3.804908 -1.974676 0 0.202113 3.912523 -2.446527 0 -1.632152 4.034111 -2.608814 0 -0.789482 4.810892 -1.143856 0 -2.280777 2.399178 -0.547507 0 -2.342295 2.327549 0.543792 0 -3.075072 3.039085 -0.936806 0 -2.431421 1.380736 -0.931635 0 0.047573 -4.564117 -0.105975 0 0.580651 -5.54639 -1.564006 0 0.532636 -6.61773 -1.34285 0 -0.071745 -5.320853 -2.412373 0 1.606659 -5.27531 -1.829012 0 -1.617895 -5.219305 0.308105 0 -1.578161 -6.3044 0.448793 0 -1.975608 -4.746251 1.227189 0 -2.313776 -4.982149 -0.501589 0 1.122566 -5.150027 1.263748 0 2.161221 -4.88161 1.050758 0 0.819874 -4.664004 2.19567 0 1.042632 -6.236146 1.377104 0 0.108785 -2.242406 -0.425368 0 -0.356264 -0.134614 3.843887 0 -0.535005 -0.986483 4.49442 0 -0.036207 2.251738 3.561893 0 0.038583 3.252572 3.979318 0 -0.776689 5.933548 -0.368539 0 0.160075 6.30172 -0.434721 0 -1.712365 6.916125 -0.864613 0 -1.473498 7.202725 -1.893861 0 -2.704606 6.464177 -0.825413 0 -1.684441 7.795332 -0.215749 0 1.680587 6.84519 -0.645701 0 1.847319 7.632728 -0.102159 0 2.695431 5.866575 -0.358348 0 2.476194 4.998779 -0.983414 0 3.686916 6.252053 -0.617573 0 2.681159 5.566862 0.696159 0 0.300142 0.293105 -2.458733