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:15,19,4,37,39,3,9,8,14,1,2,12,7,41;50,54,44,42;58,62,48,46;24,28,32,23;36/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:65nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrOHCHOHCHCHHHCHHHCHHHCHHH/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;s8;;s42;s42;s44;;s46;s46;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:1.6575,3.0833,1.4918;1.3051,1.814,1.0027;1.4271,.6967,1.8417;2.2523,2.1335,3.621;1.1474,-.2906,1.4867;2.6151,2.2491,4.6384;.8171,1.919,-.3905;.4785,.8947,-1.2012;1.4765,4.1531,.4479;2.4394,4.5461,.1039;.9055,5.0119,.8162;.7694,3.4172,-.7506;1.3089,3.6043,-1.6824;-.6285,3.9512,-.8859;-.9155,4.9701,-1.788;-.2395,5.1188,-2.6302;-1.9635,5.2051,-1.9777;-.5745,5.9437,-.9948;-1.6501,3.4812,.0892;-1.2303,3.4058,1.0988;-2.546,4.1049,.0925;-1.9304,2.4596,-.2022;.5824,-3.4766,-.6664;.4773,-4.4463,-2.223;.5149,-5.5189,-2.0064;-.4599,-4.2107,-2.7353;1.3117,-4.1773,-2.8769;-.7755,-4.1398,.3785;-.6794,-5.2255,.4828;-.7336,-3.6747,1.3676;-1.7394,-3.9017,-.0803;2.1138,-4.0776,.1503;2.983,-3.7958,-.4506;2.2043,-3.6135,1.1367;2.0841,-5.1664,.2616;.522,-1.1529,-.9551;1.9019,.8637,3.1425;1.9932,-.0015,3.7936;2.128,3.2518,2.7926;2.3939,4.241,3.1565;-.2153,1.4391,-2.9946;-.1634,7.0272,-.2617;.5558,7.4539,-.8242;-1.21,8.0113,.0172;-1.9931,7.4323,.5156;1.7633,7.9603,-1.8134;1.9974,8.8958,-1.6803;2.9501,7.1539,-1.5689;2.5935,6.1303,-1.7287;-1.7399,8.6054,-1.2836;-2.5413,9.3202,-1.071;-.9434,9.1335,-1.8203;-2.1401,7.8252,-1.9386;-.6406,9.05,.9758;-1.4228,9.7568,1.2718;-.2442,8.5677,1.8742;.1669,9.6158,.4966;3.4178,7.3215,-.1258;4.2499,6.6429,.0907;3.7636,8.3479,.0488;2.6032,7.1074,.5734;4.0245,7.4842,-2.5977;4.8845,6.8169,-2.4777;3.6318,7.3714,-3.6127;4.3763,8.5158,-2.4708;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23;50,54,44,42;58,62,48,46/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-15445.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 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 79 16 1 12 1 16 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 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 78.9183361 15.9949146 1.0078250 12.0000000 1.0078250 15.9949146 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 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 3 0 1 0 1 0 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 14 15 19 24 28 32 37 39 44 48 50 54 58 62 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 43 45 47 49 51 52 53 55 56 57 59 60 61 63 64 65 23 42 46 6-311+G(d,p) 36 SDD 41 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 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 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 42 8 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 8 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 -0.0804557424 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:15,19,4,37,39,3,9,8,14,1,2,12,7,41;50,54,44,42;58,62,48,46;24,28,32,23;36/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:65nC3C3C3C3HHC3C3CHHCHC3CHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrOHCHOHCHCHHHCHHHCHHHCHHH/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;s8;;s42;s42;s44;;s46;s46;s48;s44;s50;s50;s50;s44;s54;s54;s54;s48;s58;s58;s58;s48;s62;s62;s62;/rC:1.6575,3.0832,1.4919;1.3051,1.814,1.0027;1.4271,.6967,1.8416;2.2523,2.1335,3.621;1.1474,-.2906,1.4867;2.615,2.2491,4.6384;.8171,1.919,-.3905;.4785,.8947,-1.2012;1.4765,4.1531,.4479;2.4394,4.5461,.1039;.9055,5.0119,.8162;.7694,3.4172,-.7506;1.3089,3.6043,-1.6824;-.6285,3.9512,-.8859;-.9155,4.9701,-1.788;-.2395,5.1187,-2.6302;-1.9635,5.2051,-1.9777;-.5745,5.9437,-.9948;-1.6501,3.4812,.0892;-1.2303,3.4058,1.0988;-2.546,4.1049,.0925;-1.9304,2.4596,-.2022;.5823,-3.4766,-.6664;.4773,-4.4463,-2.223;.5149,-5.5189,-2.0064;-.4599,-4.2107,-2.7353;1.3117,-4.1773,-2.8769;-.7755,-4.1398,.3784;-.6794,-5.2255,.4828;-.7336,-3.6747,1.3675;-1.7394,-3.9017,-.0803;2.1138,-4.0776,.1503;2.983,-3.7958,-.4507;2.2043,-3.6135,1.1367;2.0841,-5.1664,.2616;.522,-1.1529,-.9551;1.9019,.8637,3.1425;1.9932,-.0015,3.7936;2.128,3.2518,2.7926;2.3939,4.241,3.1565;-.2153,1.4391,-2.9946;-.1634,7.0272,-.2617;.5558,7.4539,-.8242;-1.21,8.0113,.0172;-1.9931,7.4323,.5156;1.7633,7.9603,-1.8134;1.9974,8.8958,-1.6803;2.9501,7.1539,-1.5689;2.5935,6.1303,-1.7287;-1.7399,8.6054,-1.2836;-2.5413,9.3202,-1.071;-.9434,9.1335,-1.8203;-2.1401,7.8252,-1.9386;-.6406,9.05,.9758;-1.4228,9.7567,1.2718;-.2442,8.5677,1.8742;.1669,9.6158,.4966;3.4178,7.3215,-.1258;4.2498,6.6429,.0907;3.7636,8.3479,.0489;2.6032,7.1074,.5734;4.0245,7.4842,-2.5977;4.8845,6.8169,-2.4776;3.6318,7.3714,-3.6127;4.3763,8.5158,-2.4708;/R:/0/N:15,19,24,28,32,4,37,39,3,9,14,1,2,12,7,8,36,41,23;50,54,44,42;58,62,48,46/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;; 0.2062731 0.0508486 0.0469540 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= 817 820 820 820 820 MxSgAt= 65 MxSgA2= 65. 1 Closed 1 1 1 -1498.80293852658 -1499.89477514109 -1.091836614512 -1500.26722386879 -0.372448727695 -1495.95565346801 4.311570400779 -1502.00216523636 -6.046511768353 -1502.19012802547 -0.187962789110 -1502.22644162982 -0.036313604347 -1502.23620165945 -0.009760029627 -1502.23761698846 -0.001415329014 -1502.23775537771 -0.000138389249 -1502.23777123963 -0.000015861922 -1502.23777349637 -0.000002256743 -1502.23777376351 -0.000000267139 -1502.23777377716 -0.000000013644 -1502.23777377973 -0.000000002576 -1502.23777378021 -0.000000000483 -1502.23777378010 0.000000000111 -1502.23777378010 -0.000000000001 -1502.23777378027 -0.000000000162 -1502.23777378 19 1.397569946126e+03 -9.206673917325e+03 3.427699854892e+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. PT10147.500S Fri Sep 8 20:05:34 2023 -10.25109 -10.22467 -10.22174 -10.20571 -10.20425 -10.20273 -10.20090 -10.20021 -10.19888 -10.19183 -10.19170 -10.19153 -10.19107 -10.19048 -10.18991 -10.18933 -10.18171 -10.18096 -10.17978 -10.17758 -6.59618 -4.75722 -4.75722 -4.75479 -4.17213 -2.36036 -2.33909 -2.33871 -1.07632 -1.05800 -0.90841 -0.87161 -0.82778 -0.80211 -0.80161 -0.79809 -0.79744 -0.77187 -0.74442 -0.74237 -0.72400 -0.71936 -0.71930 -0.71401 -0.71144 -0.66347 -0.63849 -0.63681 -0.63254 -0.59965 -0.57987 -0.57410 -0.55135 -0.54666 -0.52485 -0.51167 -0.50690 -0.50233 -0.49664 -0.49255 -0.48501 -0.47569 -0.47092 -0.46364 -0.45972 -0.45732 -0.45497 -0.45447 -0.44982 -0.44545 -0.43877 -0.43788 -0.43100 -0.42830 -0.42814 -0.41950 -0.41356 -0.41282 -0.41102 -0.41034 -0.40657 -0.40065 -0.39294 -0.39085 -0.38762 -0.38439 -0.38100 -0.38019 -0.37284 -0.37252 -0.37134 -0.36644 -0.35975 -0.35510 -0.35004 -0.34857 -0.32351 -0.32244 -0.31534 -0.31356 -0.31199 -0.30856 -0.30616 -0.29611 -0.28309 -0.26805 -0.25406 -0.22886 -0.10524 -0.06513 -0.03415 -0.03036 -0.01866 -0.01702 -0.01407 -0.00954 -0.00476 0.00070 0.00143 0.00983 0.01517 0.01930 0.01975 0.02418 0.02431 0.02770 0.02964 0.03233 0.03347 0.03458 0.03710 0.03844 0.04140 0.04439 0.04819 0.04867 0.05001 0.05200 0.05462 0.05530 0.06008 0.06211 0.06339 0.06676 0.06936 0.07060 0.07325 0.07756 0.07890 0.08013 0.08248 0.08408 0.08537 0.08862 0.09033 0.09274 0.09353 0.09631 0.09664 0.10125 0.10152 0.10486 0.10544 0.10759 0.10916 0.11129 0.11358 0.11617 0.11789 0.11856 0.12391 0.12705 0.12950 0.13289 0.13396 0.13589 0.13677 0.13839 0.14149 0.14309 0.14489 0.14656 0.14961 0.15075 0.15273 0.15327 0.15499 0.15546 0.15808 0.16013 0.16250 0.16857 0.16959 0.17110 0.17374 0.17536 0.17745 0.17991 0.18081 0.18205 0.18618 0.18871 0.19014 0.19147 0.19276 0.19478 0.19791 0.20112 0.20326 0.20441 0.20666 0.21097 0.21220 0.21515 0.21584 0.21810 0.21982 0.22141 0.22393 0.22652 0.22741 0.22960 0.23197 0.23717 0.23963 0.24058 0.24260 0.24442 0.24590 0.24917 0.25188 0.25425 0.25852 0.26013 0.26072 0.26203 0.26527 0.26764 0.26951 0.27202 0.27506 0.27623 0.28016 0.28105 0.28358 0.28550 0.28651 0.29116 0.29287 0.29730 0.30193 0.30515 0.30639 0.30796 0.31016 0.31404 0.31434 0.31913 0.32116 0.32268 0.32552 0.32971 0.33226 0.33549 0.33709 0.34200 0.35105 0.35568 0.35843 0.36288 0.36571 0.36755 0.37264 0.37564 0.38078 0.38469 0.38737 0.39123 0.39721 0.40021 0.40648 0.41140 0.41536 0.42034 0.42412 0.43300 0.43511 0.44274 0.45288 0.46036 0.46862 0.47351 0.48629 0.48703 0.49258 0.49728 0.50212 0.50347 0.50516 0.50933 0.51371 0.51877 0.52240 0.52614 0.52830 0.52931 0.53181 0.53576 0.54030 0.54094 0.54443 0.54685 0.55074 0.55109 0.55645 0.56154 0.56610 0.57215 0.57574 0.57990 0.58065 0.58265 0.58493 0.58824 0.59063 0.60182 0.60549 0.61327 0.61398 0.61746 0.62045 0.62223 0.62508 0.62819 0.63075 0.63220 0.63856 0.63997 0.64358 0.64659 0.64871 0.65027 0.65324 0.65622 0.65670 0.66002 0.66453 0.66786 0.67312 0.67431 0.67683 0.67755 0.68050 0.68458 0.68780 0.68885 0.69742 0.70257 0.70354 0.71026 0.71427 0.71618 0.71849 0.72069 0.72421 0.72477 0.73300 0.73538 0.73847 0.74308 0.74471 0.74809 0.74964 0.75182 0.75643 0.75808 0.76319 0.76757 0.77426 0.77920 0.78479 0.78859 0.79216 0.79896 0.79962 0.80879 0.81372 0.81791 0.82051 0.83274 0.83369 0.84100 0.84203 0.84998 0.85407 0.86586 0.86948 0.87331 0.88668 0.89594 0.90267 0.90874 0.91580 0.91824 0.92579 0.92998 0.93861 0.94395 0.94875 0.95050 0.95303 0.95794 0.96080 0.96751 0.97626 0.97934 0.98761 0.99289 0.99467 1.01185 1.01893 1.02236 1.02472 1.03541 1.03979 1.04483 1.05115 1.05250 1.06328 1.06519 1.07211 1.08022 1.08433 1.09660 1.10274 1.10545 1.11095 1.12430 1.12941 1.13160 1.14150 1.15429 1.17073 1.17524 1.18826 1.19685 1.21067 1.21269 1.21966 1.22635 1.22891 1.23496 1.24243 1.24931 1.27673 1.28184 1.30997 1.31666 1.32529 1.33687 1.33969 1.34476 1.35389 1.36327 1.37558 1.38607 1.39254 1.41797 1.42030 1.42796 1.42856 1.43184 1.43571 1.43818 1.43850 1.44597 1.44695 1.45263 1.45491 1.46622 1.46908 1.47904 1.48526 1.49633 1.50195 1.50763 1.51469 1.51797 1.52366 1.52759 1.52957 1.53735 1.54202 1.54374 1.54849 1.55710 1.55915 1.55999 1.56181 1.56336 1.56463 1.56716 1.56840 1.57428 1.57681 1.58065 1.58135 1.59323 1.59733 1.60745 1.61044 1.61318 1.61709 1.61960 1.62578 1.62980 1.63347 1.63540 1.64035 1.64840 1.65148 1.65556 1.65820 1.66248 1.66913 1.67283 1.67617 1.68285 1.69137 1.70078 1.70215 1.71430 1.72002 1.72221 1.72864 1.73095 1.73591 1.74467 1.74730 1.74900 1.75324 1.75887 1.76120 1.76554 1.77302 1.78498 1.78717 1.79683 1.80105 1.80236 1.80992 1.81328 1.82125 1.82813 1.83674 1.84936 1.85715 1.86029 1.88271 1.88811 1.89246 1.89366 1.89981 1.90475 1.92078 1.92287 1.93049 1.93516 1.93834 1.94298 1.94462 1.96586 1.96760 1.97028 1.97977 1.99021 1.99970 2.00078 2.01271 2.01523 2.01746 2.01939 2.02879 2.03436 2.04354 2.04771 2.06123 2.06347 2.07032 2.08240 2.08731 2.09474 2.10504 2.11472 2.11748 2.12946 2.14210 2.14867 2.15713 2.16153 2.16248 2.16599 2.17159 2.19610 2.21374 2.21933 2.22354 2.22949 2.23458 2.24979 2.25202 2.25660 2.27471 2.29226 2.29901 2.30346 2.32141 2.32478 2.34404 2.35040 2.35963 2.37036 2.38163 2.38382 2.40132 2.41291 2.42265 2.42592 2.43420 2.43550 2.43947 2.44173 2.44903 2.45265 2.46666 2.47171 2.47737 2.48013 2.48249 2.48822 2.49116 2.49409 2.49534 2.49831 2.49901 2.50714 2.50915 2.51291 2.51897 2.52348 2.55644 2.55907 2.56383 2.56634 2.56985 2.58031 2.58128 2.58277 2.58458 2.58843 2.60070 2.60552 2.61929 2.62621 2.62886 2.64364 2.64655 2.65173 2.65679 2.66382 2.67010 2.67422 2.68065 2.68740 2.69172 2.69365 2.70760 2.71263 2.71893 2.72307 2.72726 2.74027 2.74772 2.75063 2.75793 2.77147 2.77990 2.78391 2.78682 2.80049 2.81148 2.82488 2.82835 2.83139 2.83679 2.84408 2.86021 2.88125 2.88540 2.90197 2.90592 2.91704 2.92224 2.93015 2.93410 2.94181 2.94835 2.95195 2.95674 2.96445 2.97352 2.97904 2.98354 3.00711 3.04669 3.04995 3.06385 3.07974 3.08994 3.09733 3.12307 3.13132 3.13920 3.14183 3.16254 3.16698 3.18254 3.20613 3.20737 3.21631 3.24103 3.24428 3.27468 3.28085 3.31510 3.32739 3.33572 3.36827 3.39756 3.41287 3.42578 3.43768 3.48259 3.53297 3.58064 3.61292 3.64516 3.68958 3.69732 3.71950 3.72246 3.74568 3.74764 3.75007 3.75564 3.76158 3.76272 3.76840 3.77957 3.78477 3.78857 3.80436 3.81797 3.82054 3.82278 3.82518 3.83054 3.83424 3.90224 3.98663 4.01399 4.01477 4.03566 4.06464 4.14523 4.15887 4.18112 4.19423 4.27061 4.27283 4.27546 4.31953 4.35743 4.50122 4.84098 5.13356 5.21568 5.43254 5.51489 5.58294 5.65305 7.18076 13.99908 14.00938 14.09458 20.58775 23.51828 23.67888 23.75032 23.77579 23.78739 23.84785 23.90930 23.91280 23.92108 23.92542 23.93749 23.94286 23.95067 23.95981 23.96653 23.97059 23.98555 24.05368 24.07934 24.08413 24.15472 24.17026 43.71721 43.81682 44.02995 49.90366 49.94777 88.05582 163.35701 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 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 Br O H C H O H C H C H H H C H H H C H H H C H H H 0.239612 0.126287 0.050963 -0.373745 0.162404 0.147087 0.825272 -1.112155 -0.302440 0.209495 0.204078 -0.710921 0.198200 0.578307 -0.871968 0.221830 0.211672 0.345473 -0.785024 0.214458 0.183467 0.220774 0.609479 -0.652444 0.184926 0.205407 0.204874 -0.733239 0.187776 0.202886 0.209832 -0.714933 0.208457 0.204294 0.186787 0.395358 -0.010777 0.144491 -0.187907 0.142278 -0.078999 -0.173596 0.346390 -0.140627 0.181656 -0.291146 0.263856 -0.072073 0.181281 -0.417582 0.164750 0.161780 0.150129 -0.461485 0.163554 0.162769 0.155078 -0.380513 0.170378 0.157672 0.153351 -0.631411 0.160378 0.155818 0.147924 1.00000 2.1643 16.8385 -0.5006 16.9844 -178.3609 31.8144 -197.0682 8.9264 -1.9085 -10.5545 -63.8227 146.3527 -82.5300 8.9264 -1.9085 -10.5545 -414.2898 -93.9240 266.7868 7.8101 -345.8814 55.2716 -122.8915 -474.9852 -72.9815 -26.8934 -3351.6162 -14480.8445 -3689.0151 -983.3272 -205.2719 -186.7127 -249.9043 -15.7910 723.1294 -4024.6677 -1146.6644 -5033.2787 77.7847 -338.6076 -340.3606 GINC-KIMIK6006 ACATAFFO 2023-09-08T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1502.2377738 RMSD=6.166e-09 Dipole=-0.6228601,1.5572989,0.2762546 Quadrupole=-47.4505867,108.8096189,-61.3590322,6.6365708,-1.418955,-7.8469852 PG=C01 [X(C22H38Au1Br1O2P1)] 0 1.657511 3.083245 1.491854 0 1.30506 1.814048 1.00272 0 1.427059 0.696711 1.841646 0 2.252254 2.133542 3.620973 0 1.147429 -0.290567 1.486691 0 2.615045 2.249056 4.638358 0 0.817112 1.91896 -0.39052 0 0.478502 0.89466 -1.201228 0 1.476511 4.153061 0.447881 0 2.439385 4.546148 0.103863 0 0.905493 5.011893 0.816165 0 0.769381 3.417186 -0.750598 0 1.308904 3.604333 -1.68236 0 -0.628507 3.951198 -0.885921 0 -0.915471 4.970098 -1.787959 0 -0.239534 5.118747 -2.63023 0 -1.963472 5.205075 -1.97775 0 -0.574451 5.943703 -0.994837 0 -1.650051 3.481155 0.089216 0 -1.230276 3.405838 1.098764 0 -2.545987 4.104884 0.092484 0 -1.930446 2.459591 -0.202163 0 0.582346 -3.47661 -0.666433 0 0.477337 -4.446269 -2.223028 0 0.514928 -5.518921 -2.006388 0 -0.459889 -4.210706 -2.735345 0 1.311727 -4.177288 -2.876938 0 -0.775516 -4.139775 0.378448 0 -0.679385 -5.225531 0.482811 0 -0.733612 -3.674661 1.367547 0 -1.739385 -3.901731 -0.080301 0 2.11382 -4.077612 0.150297 0 2.982998 -3.795824 -0.450653 0 2.204329 -3.613468 1.136676 0 2.084083 -5.166376 0.26159 0 0.52195 -1.152869 -0.955079 0 1.901887 0.86365 3.142507 0 1.993216 -0.001534 3.793586 0 2.128027 3.251807 2.792636 0 2.39393 4.241015 3.156462 0 -0.215291 1.439085 -2.994581 0 -0.163418 7.02719 -0.261664 0 0.555811 7.45391 -0.824168 0 -1.21004 8.011303 0.017188 0 -1.993114 7.432269 0.51561 0 1.763307 7.960343 -1.813381 0 1.997419 8.895803 -1.680307 0 2.950087 7.153853 -1.568854 0 2.593536 6.130298 -1.728709 0 -1.739942 8.605432 -1.283605 0 -2.541348 9.320166 -1.071042 0 -0.943419 9.13352 -1.820334 0 -2.140125 7.825241 -1.938642 0 -0.640632 9.050009 0.97585 0 -1.422831 9.756749 1.271756 0 -0.2442 8.567736 1.874173 0 0.166948 9.615815 0.49663 0 3.417787 7.321477 -0.125795 0 4.249848 6.642906 0.090709 0 3.763565 8.347879 0.048851 0 2.60321 7.10742 0.573412 0 4.0245 7.484213 -2.597687 0 4.884533 6.816892 -2.477647 0 3.631802 7.371399 -3.612681 0 4.37633 8.515776 -2.470812