Gaussian 09 8-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) 604.0785110000003 1 1 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(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:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6649,1.7509,-.0589;1.9854,.5741,.2998;2.6931,-.6316,.3883;4.7194,.5231,-.2983;2.1928,-1.543,.7006;5.7811,.4954,-.5268;.5468,.8727,.5259;-.4433,-.0466,.4483;1.7447,2.9472,-.0629;1.5198,3.267,-1.0861;2.1787,3.8047,.4558;-.7211,2.3578,2.8984;-.4508,2.8266,3.8519;-1.8018,2.5116,2.7705;-.5303,1.2843,2.9235;.1608,4.5204,1.9399;-.7078,4.9561,2.4439;1.0285,4.6994,2.5937;.3373,5.0316,.9921;-.291,-4.4039,-.2013;-1.2242,-5.3936,1.033;-1.1287,-6.4627,.8167;-.8316,-5.1883,2.0329;-2.2799,-5.1091,1.0056;1.4128,-5.0876,-.1437;1.3964,-6.1681,-.3198;2.0246,-4.6024,-.9096;1.8529,-4.8851,.8369;-.9474,-4.9538,-1.8266;-1.9992,-4.6666,-1.9108;-.3851,-4.4673,-2.6288;-.8566,-6.0405,-1.9262;-.3761,-2.0913,.1505;4.056,-.649,.0866;4.6086,-1.5816,.1621;4.0223,1.7328,-.3695;4.5342,2.6491,-.652;-2.3216,.6123,.5581;.0047,3.0424,1.8007;.4773,2.387,.6476;-.4822,2.8264,-.0693;-1.2784,3.5021,-1.0558;-.7515,4.3268,-1.2542;-1.6236,2.8292,-2.3048;.1248,5.7591,-1.3029;-2.3316,2.056,-1.9999;.8526,5.7812,-1.9467;-.6946,6.9514,-1.4753;-1.1405,6.9166,-2.4789;-2.3093,3.8383,-3.2199;-1.6134,4.636,-3.5072;-2.6543,3.3439,-4.1338;-3.1717,4.2896,-2.7197;-.3939,2.1828,-2.934;.0742,1.4769,-2.2407;-.681,1.6341,-3.8374;.3426,2.9434,-3.221;-1.7955,6.8685,-.4275;-1.3703,6.9319,.5802;-2.4988,7.6965,-.5588;-2.3467,5.927,-.5145;.1735,8.1959,-1.3361;.9661,8.2125,-2.0938;-.4331,9.0986,-1.4646;.6377,8.2239,-.3441;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/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-15191.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 64 65 12 12 12 12 1 1 12 12 12 1 1 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 79 12 12 1 16 1 12 16 1 1 12 1 12 1 1 1 12 1 1 1 12 1 1 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 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 78.9183361 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 1 1 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 3 0 0 1 0 1 0 0 1 1 0 1 0 1 1 1 0 1 1 1 0 1 1 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 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 16 21 25 29 34 36 39 40 44 48 50 54 58 62 5 6 10 11 13 14 15 17 18 19 22 23 24 26 27 28 30 31 32 35 37 41 43 46 47 49 51 52 53 55 56 57 59 60 61 63 64 65 20 42 45 6-311+G(d,p) 33 SDD 38 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 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 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 15 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 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 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 39 6 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 8 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 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 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 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 65 65 65 1.00e+00 60 T Grimme-D3 -0.0871079277 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 0 0 604.0785110000003 AuxInfo=1/0/N:12,16,4,34,36,3,9,8,39,1,2,40,7,38;50,54,44,42;58,62,48,45;21,25,29,20;33/E:(1,2);2*(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:65nC3C3C3C3HHC3C3CHHCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHOHCOHHCHCHHHCHHHCHHHCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s12;s12;;s16;s16;s16;;s20;s21;s21;s21;s20;s25;s25;s25;s20;s29;s29;s29;s8s20;s3s4;s34;s1s4;s36;s8;s12s16;s7s9s39;s40;;s42;s42;;s44;s45;s45;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:2.6649,1.7509,-.0589;1.9854,.5741,.2998;2.6931,-.6316,.3883;4.7194,.5231,-.2983;2.1928,-1.543,.7006;5.7811,.4954,-.5268;.5468,.8726,.5259;-.4433,-.0466,.4483;1.7447,2.9473,-.0629;1.5198,3.267,-1.0861;2.1787,3.8047,.4558;-.7211,2.3578,2.8984;-.4508,2.8266,3.8519;-1.8018,2.5116,2.7705;-.5303,1.2843,2.9235;.1608,4.5204,1.9399;-.7078,4.9561,2.4439;1.0285,4.6994,2.5937;.3373,5.0316,.9921;-.291,-4.4039,-.2013;-1.2242,-5.3936,1.033;-1.1287,-6.4627,.8167;-.8316,-5.1883,2.0329;-2.2799,-5.1091,1.0056;1.4128,-5.0876,-.1437;1.3964,-6.1681,-.3198;2.0246,-4.6024,-.9096;1.8529,-4.8851,.8369;-.9473,-4.9538,-1.8266;-1.9992,-4.6666,-1.9108;-.3851,-4.4673,-2.6288;-.8566,-6.0405,-1.9262;-.3761,-2.0913,.1505;4.056,-.649,.0866;4.6086,-1.5816,.1621;4.0223,1.7328,-.3695;4.5342,2.6491,-.652;-2.3216,.6123,.5581;.0047,3.0424,1.8007;.4773,2.387,.6477;-.4822,2.8264,-.0693;-1.2784,3.5021,-1.0559;-.7515,4.3268,-1.2542;-1.6236,2.8292,-2.3048;.1248,5.7591,-1.3029;-2.3316,2.056,-1.9999;.8526,5.7812,-1.9467;-.6946,6.9514,-1.4753;-1.1405,6.9166,-2.4789;-2.3093,3.8383,-3.2198;-1.6134,4.636,-3.5072;-2.6543,3.3439,-4.1338;-3.1717,4.2896,-2.7197;-.3939,2.1828,-2.934;.0742,1.4769,-2.2407;-.681,1.6341,-3.8374;.3425,2.9434,-3.221;-1.7955,6.8685,-.4275;-1.3703,6.9319,.5801;-2.4988,7.6965,-.5588;-2.3467,5.927,-.5145;.1735,8.1959,-1.3361;.9661,8.2125,-2.0938;-.4331,9.0986,-1.4646;.6377,8.2239,-.3441;/R:/0/N:12,16,21,25,29,4,34,36,3,9,39,1,2,40,7,8,33,38,20;50,54,44,42;58,62,48,45/E:(1,2)(3,4,5);2*(1,2)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,17.2,19.4;; 0.1999762 0.0641733 0.0571509 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= 813 814 814 814 814 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -1498.60433498749 -1499.75830514691 -1.153970159414 -1500.04741008677 -0.289104939859 -1496.70881089267 3.338599194094 -1502.06270783209 -5.353896939414 -1502.19697009530 -0.134262263213 -1502.23303775405 -0.036067658756 -1502.23677936312 -0.003741609064 -1502.23774736133 -0.000967998215 -1502.23781027835 -0.000062917017 -1502.23781774607 -0.000007467716 -1502.23781865368 -0.000000907618 -1502.23781888442 -0.000000230735 -1502.23781889738 -0.000000012960 -1502.23781889985 -0.000000002473 -1502.23781890023 -0.000000000379 -1502.23781890012 0.000000000109 -1502.23781889994 0.000000000184 -1502.23781890016 -0.000000000224 -1502.23781890047 -0.000000000306 -1502.23781890090 -0.000000000428 -1502.23781890 21 1.397579297896e+03 -9.402824272300e+03 3.525837321392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2280632 IEndB= 2280632 NGot= 5502926848 MDV= 5501410217 LenX= 5501410217 LenY= 5500662857 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. PT12006S Fri Sep 8 19:56:56 2023 -10.24735 -10.22961 -10.22556 -10.20914 -10.20799 -10.20357 -10.20151 -10.20063 -10.20053 -10.19229 -10.19204 -10.19196 -10.19158 -10.19074 -10.19043 -10.18976 -10.17835 -10.17795 -10.17733 -10.17670 -6.59667 -4.75772 -4.75770 -4.75529 -4.17236 -2.36061 -2.33928 -2.33902 -1.06953 -1.05451 -0.91214 -0.87285 -0.82774 -0.80451 -0.79887 -0.79848 -0.79637 -0.77307 -0.74775 -0.74036 -0.72462 -0.71987 -0.71971 -0.71199 -0.71003 -0.67756 -0.64218 -0.63174 -0.61593 -0.60015 -0.58080 -0.57321 -0.55639 -0.54795 -0.53005 -0.51277 -0.50855 -0.49600 -0.49162 -0.48765 -0.47941 -0.47198 -0.46894 -0.46724 -0.45905 -0.45534 -0.45503 -0.45430 -0.45094 -0.44239 -0.43754 -0.42901 -0.42861 -0.42854 -0.42649 -0.41871 -0.41402 -0.41305 -0.41004 -0.40907 -0.40467 -0.40339 -0.39773 -0.39313 -0.39007 -0.38631 -0.38366 -0.38201 -0.37378 -0.37186 -0.37169 -0.36326 -0.36048 -0.35557 -0.35408 -0.34021 -0.32402 -0.32000 -0.31774 -0.31454 -0.31352 -0.30758 -0.30412 -0.28962 -0.28314 -0.26921 -0.25331 -0.23193 -0.10996 -0.06288 -0.03716 -0.02811 -0.02012 -0.01918 -0.01483 -0.01130 -0.00331 0.00275 0.00363 0.01266 0.01474 0.01559 0.02269 0.02373 0.02496 0.02733 0.02944 0.03282 0.03361 0.03679 0.03818 0.03990 0.04136 0.04247 0.04541 0.05115 0.05306 0.05439 0.05735 0.06025 0.06205 0.06388 0.06551 0.06668 0.07076 0.07224 0.07452 0.07964 0.08143 0.08285 0.08575 0.08625 0.08848 0.09004 0.09276 0.09414 0.09499 0.09879 0.10061 0.10154 0.10677 0.10742 0.10861 0.11124 0.11228 0.11392 0.11582 0.11775 0.11872 0.12325 0.12488 0.12529 0.13039 0.13279 0.13522 0.13562 0.13655 0.13925 0.14208 0.14319 0.14416 0.14768 0.14865 0.15417 0.15689 0.15794 0.15933 0.16085 0.16314 0.16493 0.16713 0.16781 0.16941 0.17279 0.17393 0.17644 0.17995 0.18213 0.18477 0.18537 0.18956 0.19004 0.19131 0.19464 0.19558 0.19942 0.20216 0.20408 0.20500 0.20594 0.20830 0.21014 0.21290 0.21321 0.21464 0.21921 0.22187 0.22294 0.22620 0.22889 0.23319 0.23376 0.23497 0.23817 0.24048 0.24245 0.24482 0.24735 0.24957 0.25060 0.25341 0.25665 0.25931 0.26058 0.26154 0.26563 0.26709 0.26889 0.27012 0.27234 0.27806 0.28035 0.28089 0.28380 0.28729 0.29170 0.29322 0.29372 0.29547 0.29780 0.30398 0.30454 0.30698 0.31072 0.31159 0.31462 0.31682 0.32058 0.32281 0.32659 0.33100 0.33344 0.33606 0.34156 0.34517 0.34893 0.35152 0.35351 0.35882 0.36339 0.36586 0.37439 0.37807 0.38141 0.38839 0.39614 0.39881 0.39990 0.40747 0.40972 0.41639 0.42110 0.42425 0.42815 0.43414 0.43825 0.44219 0.44500 0.45396 0.46553 0.48037 0.48169 0.48509 0.49067 0.49898 0.50412 0.50494 0.51041 0.51270 0.51412 0.51623 0.52163 0.52241 0.52685 0.52960 0.53115 0.53285 0.53410 0.53901 0.54289 0.55064 0.55263 0.55601 0.55741 0.56087 0.56279 0.56731 0.56911 0.57221 0.57621 0.58654 0.59185 0.59694 0.59802 0.60292 0.60405 0.61178 0.61294 0.61562 0.61916 0.62127 0.62272 0.62536 0.62846 0.63126 0.63657 0.64101 0.64235 0.64314 0.64696 0.64870 0.65045 0.65199 0.65466 0.66425 0.66760 0.67032 0.67202 0.67692 0.67856 0.68132 0.68380 0.68816 0.68899 0.69119 0.69494 0.70125 0.70403 0.70666 0.71109 0.71462 0.71686 0.71933 0.72325 0.72776 0.73023 0.73260 0.73715 0.73870 0.74427 0.74485 0.74875 0.75673 0.75760 0.76194 0.76505 0.76917 0.77653 0.77902 0.78362 0.78938 0.79138 0.79481 0.79984 0.80256 0.81142 0.81377 0.81638 0.82807 0.83427 0.83615 0.83812 0.84704 0.85199 0.86295 0.86496 0.87090 0.87909 0.88375 0.88906 0.90017 0.90556 0.91979 0.92746 0.92987 0.93477 0.94167 0.94661 0.95241 0.95306 0.95801 0.96599 0.96890 0.97743 0.98427 0.98971 0.99250 0.99732 1.01081 1.01703 1.02535 1.03135 1.03566 1.03632 1.04456 1.04964 1.05749 1.06049 1.07445 1.08037 1.08564 1.09451 1.09884 1.10344 1.11118 1.11714 1.12149 1.12636 1.12968 1.14238 1.16873 1.18461 1.19205 1.19485 1.21063 1.21675 1.21866 1.22182 1.22480 1.23179 1.24025 1.25736 1.26635 1.27373 1.27877 1.28805 1.30316 1.31513 1.33453 1.33617 1.34444 1.35886 1.37062 1.37406 1.38690 1.39436 1.41352 1.41834 1.42605 1.42761 1.43081 1.43298 1.43694 1.43988 1.44138 1.44706 1.45332 1.45904 1.46468 1.47057 1.47131 1.47231 1.48365 1.48773 1.49457 1.50833 1.51302 1.52375 1.52959 1.53173 1.53906 1.54258 1.54548 1.55408 1.55891 1.56043 1.56317 1.56435 1.56627 1.56772 1.57043 1.57121 1.57969 1.58357 1.58490 1.58774 1.59174 1.59454 1.59949 1.60440 1.60846 1.61405 1.61448 1.61831 1.62036 1.62454 1.63179 1.63846 1.64488 1.64770 1.65170 1.65393 1.66238 1.66946 1.67198 1.67389 1.67992 1.68955 1.69485 1.70982 1.71871 1.71993 1.72398 1.72989 1.73126 1.73941 1.74419 1.74644 1.75178 1.75407 1.75584 1.76123 1.77383 1.78560 1.78656 1.79286 1.79465 1.80166 1.80431 1.80864 1.81058 1.82515 1.83259 1.83952 1.84499 1.85217 1.86131 1.87255 1.87735 1.88287 1.88846 1.90029 1.90064 1.91369 1.92161 1.93033 1.93301 1.93614 1.94168 1.94300 1.95641 1.95941 1.96445 1.97823 1.98009 1.98547 1.99766 2.00461 2.01374 2.01438 2.02151 2.03045 2.03552 2.04423 2.04901 2.05279 2.06858 2.07471 2.08290 2.08720 2.09438 2.10149 2.11516 2.12161 2.12788 2.13792 2.14102 2.15201 2.15549 2.16324 2.16463 2.16927 2.19454 2.20388 2.21470 2.22228 2.22662 2.23132 2.24713 2.26092 2.26395 2.27370 2.27760 2.29315 2.30142 2.30607 2.31899 2.33228 2.33978 2.35382 2.36143 2.37942 2.38236 2.39168 2.40622 2.41686 2.42205 2.43129 2.43776 2.44008 2.44422 2.44634 2.44939 2.45468 2.47271 2.47714 2.47846 2.48567 2.49055 2.49448 2.49571 2.49931 2.50083 2.50303 2.51146 2.51353 2.51944 2.52128 2.52502 2.52907 2.53800 2.54888 2.55968 2.56605 2.57187 2.57992 2.58053 2.58263 2.59151 2.59561 2.60308 2.61241 2.61666 2.62180 2.62865 2.63846 2.64292 2.65170 2.65362 2.66108 2.66278 2.66938 2.68254 2.68626 2.68889 2.69382 2.69982 2.70498 2.70927 2.71275 2.72260 2.72747 2.73416 2.73996 2.75959 2.76740 2.76898 2.78280 2.78920 2.79455 2.80864 2.81853 2.82076 2.83217 2.83781 2.85756 2.86009 2.88058 2.88990 2.89331 2.90336 2.91849 2.92806 2.93071 2.93522 2.93841 2.94308 2.95710 2.96330 2.96759 2.98064 2.99170 2.99590 3.00865 3.03326 3.04994 3.07452 3.08135 3.10140 3.11467 3.11711 3.12451 3.15413 3.15993 3.16857 3.17558 3.19443 3.20952 3.21704 3.22507 3.24397 3.25188 3.27094 3.27697 3.28109 3.29219 3.35762 3.37611 3.39385 3.40329 3.41492 3.44530 3.48675 3.53692 3.58276 3.58674 3.65407 3.69697 3.71928 3.72329 3.73770 3.74568 3.74814 3.76088 3.76372 3.76461 3.77082 3.77895 3.78527 3.78849 3.80390 3.81665 3.82325 3.82790 3.83429 3.84113 3.84749 3.86011 3.88802 3.95035 3.97127 4.01818 4.03670 4.07149 4.11378 4.16795 4.18907 4.19529 4.25791 4.28303 4.29499 4.30791 4.40540 4.53148 4.83753 5.14745 5.22620 5.44191 5.49918 5.61885 5.68244 7.18741 14.00054 14.01344 14.09812 20.77919 23.54550 23.68707 23.74575 23.78479 23.80249 23.87874 23.91021 23.91243 23.91477 23.92053 23.94430 23.94631 23.95634 23.96426 23.97607 23.97738 23.99168 24.01911 24.06255 24.08507 24.14355 24.16676 43.74510 43.79739 44.03262 49.91717 49.95959 88.05880 163.36540 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 64 65 C C C C H H C C C H H 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 Br C C H O H C O H H C H C H H H C H H H C H H H C H H H -0.094147 -0.131916 -0.128460 -0.409187 0.152221 0.147411 0.432277 -0.628085 -0.378820 0.181791 0.178747 -0.611500 0.196123 0.232576 0.195896 -0.594057 0.200406 0.227484 0.202485 0.557969 -0.710499 0.189491 0.205582 0.207349 -0.675919 0.186799 0.208615 0.208585 -0.702515 0.205788 0.205384 0.187271 0.388226 -0.226516 0.145791 -0.039076 0.137063 -0.070502 0.162334 0.160135 0.445538 -0.235203 0.357102 0.060363 -0.321017 0.187759 0.285658 0.030757 0.169566 -0.635889 0.158569 0.165303 0.170954 -0.564184 0.180676 0.167715 0.156480 -0.418950 0.149906 0.160429 0.155086 -0.593513 0.148905 0.162567 0.152824 1.00000 1.1818 7.3623 -1.9736 7.7133 -190.3298 -47.8330 -175.0188 1.1498 1.3457 -6.9909 -52.6026 89.8942 -37.2916 1.1498 1.3457 -6.9909 -24.0904 -280.4471 116.1619 -40.7555 -169.6024 17.2195 -45.8651 -94.2315 -56.8751 -3.1882 -4072.8520 -12295.2917 -2337.7898 282.5427 -236.7341 195.8302 89.8686 -154.8126 670.7852 -3402.0565 -1164.3502 -2824.8144 169.9958 -49.0711 73.3153 GINC-KIMIK6006 ACATAFFO 2023-09-08T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1502.2378189 RMSD=2.347e-09 Dipole=0.049182,0.827109,-0.2633723 Quadrupole=-39.1087335,66.834109,-27.7253754,0.8548832,1.0004613,-5.1975704 PG=C01 [X(C22H38Au1Br1O2P1)] 0 2.664896 1.750899 -0.058944 0 1.985409 0.574064 0.299798 0 2.693117 -0.63157 0.388311 0 4.719434 0.523079 -0.298327 0 2.192825 -1.543017 0.700568 0 5.781072 0.495392 -0.526782 0 0.5468 0.872649 0.52589 0 -0.443283 -0.046629 0.448316 0 1.744657 2.947251 -0.062911 0 1.51984 3.266957 -1.086068 0 2.178693 3.80475 0.455805 0 -0.721109 2.357804 2.898355 0 -0.450817 2.826557 3.85191 0 -1.801839 2.51155 2.770509 0 -0.530264 1.284313 2.923537 0 0.1608 4.520443 1.939936 0 -0.707818 4.956088 2.443866 0 1.028515 4.699426 2.59374 0 0.337328 5.03161 0.992078 0 -0.290959 -4.403883 -0.201326 0 -1.224214 -5.393619 1.032974 0 -1.128672 -6.46271 0.816713 0 -0.831553 -5.188274 2.032935 0 -2.279903 -5.109066 1.005595 0 1.412842 -5.087584 -0.143722 0 1.396435 -6.168116 -0.31983 0 2.024629 -4.602417 -0.909624 0 1.852891 -4.885058 0.836878 0 -0.947346 -4.953823 -1.8266 0 -1.999198 -4.666595 -1.910793 0 -0.385145 -4.467341 -2.628789 0 -0.856572 -6.040507 -1.926192 0 -0.376131 -2.091298 0.150496 0 4.056044 -0.649041 0.086633 0 4.608602 -1.581564 0.16208 0 4.022322 1.73275 -0.369469 0 4.534211 2.649067 -0.651992 0 -2.321616 0.612274 0.558141 0 0.004694 3.0424 1.80073 0 0.477339 2.386963 0.647652 0 -0.482164 2.826363 -0.069267 0 -1.278408 3.502084 -1.055854 0 -0.751492 4.326841 -1.25418 0 -1.623601 2.829238 -2.304838 0 0.124831 5.759073 -1.302912 0 -2.331618 2.056026 -1.999865 0 0.852603 5.781205 -1.946675 0 -0.694604 6.951404 -1.475303 0 -1.140466 6.916592 -2.478917 0 -2.309274 3.838263 -3.219845 0 -1.613389 4.636043 -3.507161 0 -2.654266 3.343874 -4.133828 0 -3.171701 4.289604 -2.719745 0 -0.393866 2.182761 -2.934003 0 0.074189 1.476904 -2.240696 0 -0.680957 1.634061 -3.83736 0 0.342547 2.943443 -3.221048 0 -1.795541 6.868491 -0.427498 0 -1.370269 6.931866 0.580146 0 -2.498801 7.696511 -0.558806 0 -2.346716 5.92699 -0.514475 0 0.173516 8.195856 -1.33613 0 0.966062 8.212502 -2.09375 0 -0.433092 9.098588 -1.464638 0 0.637677 8.223855 -0.344104