Gaussian 09 7-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) 528.0256109999999 1 1 AuxInfo=1/0/N:14,18,4,36,38,3,9,8,13,1,2,41,7,40;23,27,31,22;42,47;35/E:(1,2);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHHHHO/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s7s9s13;;s42;s42;s42;;s42s46;/rC:2.7994,2.3605,-.2127;1.9771,1.2285,-.3176;2.5088,.0512,-.8598;4.6579,1.1577,-1.1403;1.8905,-.8314,-.9871;5.694,1.1209,-1.4635;.5876,1.5645,.1243;-.4244,.6438,.1745;2.0303,3.5005,.3848;2.1509,4.4572,-.1325;2.3401,3.6847,1.4231;-1.3605,3.5813,1.0688;-.3337,3.7242,1.4015;-.0727,5.2366,1.5206;-.168,5.7678,.5666;-.8152,5.6692,2.1976;.9176,5.4558,1.9318;-.181,3.0482,2.7851;.8421,3.1433,3.1651;-.8512,3.5429,3.4947;-.4399,1.9876,2.7449;-.3262,-3.7682,.0792;-1.9579,-4.5452,.4027;-1.8697,-5.6364,.3834;-2.3255,-4.2266,1.3822;-2.6714,-4.2241,-.3615;.7963,-4.494,1.3377;.7818,-5.5869,1.2737;1.8148,-4.1326,1.1697;.4737,-4.1829,2.3352;.2276,-4.4964,-1.5124;-.444,-4.1755,-2.3135;1.2389,-4.1487,-1.7411;.2236,-5.5894,-1.4488;-.3587,-1.4262,.092;3.8461,.0227,-1.259;4.2559,-.8911,-1.6802;4.1304,2.3411,-.6171;4.746,3.232,-.5282;-2.2796,1.2369,.4115;.5861,3.0229,.4178;.2937,3.146,-2.445;.0579,2.0848,-2.3981;-.2879,3.626,-3.234;1.365,3.2968,-2.5933;.0226,4.6761,-1.1841;-.1372,3.7145,-1.1759;/R:/0/N:14,18,23,27,31,4,36,38,3,9,13,1,2,41,7,8,35,40,22;42,47/E:(1,2)(3,4,5);/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-121710.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 12 12 12 12 1 1 12 12 12 1 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 79 12 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 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 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 0 0 0 1 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 3 0 0 1 1 1 1 0 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 13 14 18 23 27 31 36 38 41 42 5 6 10 11 12 15 16 17 19 20 21 24 25 26 28 29 30 32 33 34 37 39 43 44 45 46 22 47 6-311+G(d,p) 35 SDD 40 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 15 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 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 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 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 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 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. 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 47 47 47 1.00e+00 60 F Grimme-D3 -0.0626027240 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 0 528.0256109999999 AuxInfo=1/0/N:14,18,4,36,38,3,9,8,13,1,2,41,7,40;23,27,31,22;42,47;35/E:(1,2);(1,2,3);;/CRV:3.3,4.3,5.3,6.3,8.2,10.3,11.3,12.3,13.3;;;/rA:47nC3C3C3C3HHC3C3CHHHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBrC3CHHHHO/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;;s12;s13;s14;s14;s14;s13;s18;s18;s18;;s22;s23;s23;s23;s22;s27;s27;s27;s22;s31;s31;s31;s8s22;s3s4;s36;s1s4;s38;s8;s7s9s13;;s42;s42;s42;;s42s46;/rC:2.7994,2.3605,-.2127;1.9771,1.2285,-.3176;2.5088,.0513,-.8598;4.6579,1.1577,-1.1403;1.8905,-.8314,-.9871;5.694,1.1209,-1.4636;.5876,1.5645,.1243;-.4244,.6437,.1745;2.0303,3.5005,.3848;2.1509,4.4572,-.1325;2.3401,3.6847,1.4232;-1.3605,3.5813,1.0688;-.3337,3.7242,1.4015;-.0727,5.2366,1.5206;-.168,5.7678,.5666;-.8152,5.6692,2.1976;.9176,5.4558,1.9318;-.181,3.0482,2.7851;.8421,3.1432,3.1651;-.8512,3.5429,3.4947;-.4399,1.9876,2.7449;-.3262,-3.7682,.0792;-1.9579,-4.5452,.4027;-1.8697,-5.6364,.3834;-2.3255,-4.2266,1.3822;-2.6714,-4.2241,-.3615;.7963,-4.494,1.3377;.7818,-5.5869,1.2737;1.8148,-4.1326,1.1697;.4737,-4.1829,2.3353;.2276,-4.4964,-1.5124;-.444,-4.1755,-2.3135;1.2389,-4.1487,-1.7411;.2236,-5.5894,-1.4488;-.3587,-1.4262,.092;3.8461,.0227,-1.259;4.2559,-.8911,-1.6802;4.1304,2.3411,-.6171;4.746,3.232,-.5282;-2.2796,1.2369,.4115;.5861,3.0229,.4178;.2937,3.146,-2.445;.0579,2.0848,-2.3981;-.2879,3.626,-3.234;1.365,3.2968,-2.5933;.0226,4.6761,-1.1841;-.1372,3.7145,-1.1759;/R:/0/N:14,18,23,27,31,4,36,38,3,9,13,1,2,41,7,8,35,40,22;42,47/E:(1,2)(3,4,5);/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.2,19.4; 0.000000 1.403128 0.000000 2.415804 1.400881 0.000000 2.400277 2.805044 2.433408 0.000000 3.407992 2.167672 1.085141 3.411475 0.000000 3.388230 3.891011 3.413851 1.086004 4.301753 0.000000 2.374758 1.496334 2.636154 4.281592 2.945015 5.365969 0.000000 3.672880 2.520166 3.166098 5.274661 2.980622 6.351805 1.369051 0.000000 1.499371 2.378761 3.698052 3.836571 4.546140 4.743623 2.428492 3.772367 0.000000 2.196164 3.238730 4.479928 4.264699 5.363569 5.045423 3.298180 4.611833 1.094319 0.000000 2.154115 3.032340 4.294441 4.281289 5.138731 5.114185 3.041976 4.295186 1.099082 1.747227 0.000000 4.520781 4.312535 5.581442 6.853856 5.853916 7.888775 2.958868 3.210238 3.460034 3.813189 3.718946 0.000000 3.779055 3.811014 5.165616 6.161445 5.604110 7.163693 2.672902 3.317078 2.583003 3.010601 2.674110 1.088822 0.000000 4.418669 4.862697 6.262435 6.789401 6.852995 7.687543 3.983744 4.798983 2.954021 2.878251 2.870400 2.145388 1.539405 0.000000 4.584973 5.097898 6.471350 6.888799 7.085241 7.750994 4.293504 5.145394 3.163208 2.753827 3.370952 2.540619 2.213757 1.096012 0.000000 5.460905 5.817485 7.208155 7.838967 7.727925 8.744133 4.807805 5.431469 4.010693 3.961776 3.807027 2.435309 2.156063 1.093968 1.757422 0.000000 4.209539 4.904347 6.287589 6.473094 6.999667 7.289244 4.303298 5.295746 2.730212 2.603720 2.327844 3.073808 2.201225 1.094426 1.771880 1.765998 0.000000 4.282777 4.194732 5.431552 6.511344 5.794125 7.502066 3.141985 3.557504 3.294788 3.991969 2.935269 2.149712 1.547460 2.529855 3.509720 2.759934 2.780634 0.000000 3.981600 4.133321 5.342131 6.086022 5.842785 7.003971 3.435709 4.098214 3.044580 3.783409 2.360421 3.072132 2.197776 2.814889 3.828936 3.172248 2.622002 1.095512 0.000000 5.335646 5.281064 6.514790 7.584348 6.836514 8.560937 4.164586 4.428418 4.239779 4.796370 3.807287 2.479051 2.163783 2.715126 3.740360 2.490974 3.038202 1.094264 1.770747 0.000000 4.402150 3.974556 5.043582 6.463014 5.225447 7.489088 2.846434 2.900530 3.736339 4.592440 3.514969 2.489312 2.198069 3.491387 4.371289 3.740914 3.812122 1.092425 1.776375 1.774904 0.000000 6.885922 5.516283 4.848394 7.112835 3.830868 7.907362 5.410572 4.414046 7.647255 8.592929 8.028728 7.487627 7.608171 9.122963 9.549706 9.684570 9.490052 7.335233 7.658697 8.086593 6.344129 0.000000 8.408344 7.024160 6.532432 8.869750 5.525787 9.702563 6.624603 5.415638 8.979973 9.910245 9.340518 8.175666 8.486401 10.024392 10.468441 10.433697 10.517953 8.154319 8.636175 8.729427 7.104102 1.835994 0.000000 9.279417 7.900413 7.284670 9.544159 6.253470 10.309352 7.613053 6.447740 9.934482 10.877212 10.280399 9.257243 9.540306 11.079090 11.531925 11.498740 11.541430 9.167462 9.600760 9.745649 8.108468 2.442393 1.094956 0.000000 8.496934 7.152560 6.833453 9.171703 5.908902 10.050158 6.603360 5.365877 8.926097 9.886391 9.184604 7.873554 8.196485 9.728649 10.257028 10.043532 10.225866 7.712908 8.217457 8.185413 6.635413 2.429988 1.093618 1.786883 0.000000 8.562062 7.165246 6.735041 9.126217 5.719489 9.988155 6.660635 5.388131 9.073699 9.933373 9.531427 8.042916 8.470422 9.990017 10.342389 10.386114 10.575449 8.305944 8.891511 8.860532 7.294815 2.429396 1.093710 1.786747 1.777657 0.000000 7.307563 6.072972 5.331095 7.279657 4.473966 7.959980 6.182314 5.407352 8.145109 9.171746 8.323536 8.362732 8.295756 9.771060 10.335773 10.326037 9.968261 7.741736 7.852967 8.482850 6.746837 1.835926 2.909065 3.053436 3.133546 3.871073 0.000000 8.333202 7.100060 6.270829 8.145018 5.381026 8.753151 7.245785 6.440824 9.215773 10.234117 9.402838 9.417451 9.378561 10.860030 11.416259 11.406325 11.063156 8.819076 8.932915 9.536932 7.812206 2.441765 3.057718 2.797372 3.393703 4.056553 1.094896 0.000000 6.711250 5.565915 4.701578 6.434754 3.944014 7.041404 5.920763 5.368200 7.676365 8.694462 7.838985 8.342500 8.148524 9.563867 10.114938 10.200400 9.660368 7.625996 7.606932 8.451392 6.709812 2.430206 3.871947 4.056525 4.146785 4.741202 1.093677 1.786927 0.000000 7.397128 6.211377 5.681377 7.622929 4.927275 8.355437 6.159038 5.363939 8.078497 9.140845 8.137215 8.077840 8.002857 9.470463 10.126972 9.937005 9.657360 7.274564 7.382192 7.923859 6.251216 2.429307 3.127082 3.378429 2.957267 4.143144 1.093649 1.786934 1.777556 0.000000 7.437831 6.104304 5.129412 7.192672 4.058755 7.838270 6.288287 5.449011 8.414275 9.261257 8.944841 8.627546 8.739798 10.199064 10.480074 10.871556 10.553899 8.692288 8.978911 9.532298 7.785383 1.835779 2.906231 3.048313 3.868996 3.130933 2.906220 3.042757 3.137684 3.868196 0.000000 7.592976 6.248866 5.357018 7.473169 4.288630 8.151663 6.320950 5.423632 8.504389 9.274396 9.137637 8.511686 8.730350 10.169881 10.355673 10.835411 10.613136 8.845720 9.232216 9.668237 7.973176 2.430016 3.131527 3.382377 4.147369 2.962102 3.869252 4.045090 4.151739 4.738497 1.093569 0.000000 6.865998 5.611200 4.475382 6.340978 3.463775 6.906071 6.045228 5.422549 7.978536 8.802386 8.519829 8.625945 8.621616 10.022172 10.278237 10.776111 10.287878 8.619643 8.797814 9.536420 7.784423 2.430644 3.869483 4.048511 4.739812 4.147259 3.129510 3.371383 2.967243 4.147693 1.093642 1.777849 0.000000 8.447781 7.130095 6.114429 8.079689 5.062666 8.657613 7.333865 6.473604 9.447418 10.314198 9.936648 9.641110 9.755957 11.229815 11.541288 11.879911 11.571836 9.627986 9.895997 10.439969 8.685568 2.440111 3.045901 2.782307 4.045943 3.380467 3.048369 2.779142 3.392791 4.044765 1.094873 1.786789 1.786598 0.000000 4.940241 3.559661 3.363204 5.775894 2.564591 6.748530 3.136998 2.072654 5.483229 6.400277 5.931003 5.199383 5.314357 6.820292 7.212153 7.415332 7.237144 5.225405 5.636161 6.042620 4.324221 2.342218 3.518832 4.482636 3.657158 3.658160 3.506721 4.473092 3.634550 3.650268 3.513346 3.654063 3.650291 4.477209 0.000000 2.766960 2.415238 1.395972 1.400419 2.151254 2.159286 3.861205 4.547303 4.253812 4.879348 4.782519 6.722501 6.184688 7.090002 7.242386 8.096838 6.948086 6.459585 6.191545 7.553435 6.185625 5.793971 7.570608 8.209396 7.944863 7.830632 6.036934 6.875517 5.224099 6.479147 5.794864 6.094439 4.942744 6.682422 4.648131 0.000000 3.853353 3.397356 2.147899 2.156540 2.465532 2.482635 4.768918 5.263118 5.338936 5.952416 5.851423 7.687901 7.201531 8.156617 8.304200 9.153708 8.029546 7.425815 7.169882 8.515984 7.065295 5.689323 7.503456 8.018668 7.988569 7.799646 5.835796 6.545627 4.958589 6.423752 5.408635 5.768628 4.440447 6.195706 4.972027 1.086435 0.000000 1.391225 2.442185 2.816377 1.397304 3.901125 2.156422 3.701953 4.924797 2.599747 2.937919 3.028721 5.876284 5.090748 5.533479 5.623131 6.592209 5.149754 5.537423 5.075594 6.570180 5.684641 7.594042 9.248179 10.032112 9.423882 9.456803 7.852103 8.811458 7.103727 8.040553 7.923697 8.140586 7.193180 8.879646 5.903171 2.422364 3.404876 0.000000 2.156000 3.424220 3.902856 2.164519 4.987547 2.496005 4.527598 5.824592 2.877697 2.897010 3.130727 6.321595 5.456148 5.606772 5.637089 6.655588 5.064933 5.940323 5.374886 6.899944 6.257400 8.665953 10.309904 11.101697 10.453972 10.518487 8.875366 9.835396 8.106258 9.024009 9.006267 9.219249 8.261092 9.955755 6.938418 3.412234 4.308975 1.086538 0.000000 5.239155 4.318742 5.094191 7.109379 4.860463 8.191952 2.900105 1.962131 4.868263 5.504188 5.325093 2.602538 3.309609 4.700918 5.001179 4.998006 5.507523 3.649506 4.578385 4.106564 3.064758 5.383031 5.791060 6.885607 5.549209 5.529295 6.569802 7.528605 6.794876 6.376163 6.546618 6.331624 6.783745 7.505052 3.299134 6.464518 7.184462 6.585271 7.363653 0.000000 2.394773 2.386579 3.762935 4.741952 4.304762 5.766084 1.487670 2.596277 1.521469 2.192887 2.127235 2.127198 1.518387 2.559422 2.850451 3.483394 2.884619 2.488630 2.761869 3.435608 2.745852 6.860453 7.984278 9.000912 7.871607 7.983553 7.575894 8.654478 7.299040 7.457407 7.771367 7.767772 7.517946 8.819753 4.559994 4.737178 5.760944 3.754729 4.271272 3.376718 0.000000 3.446566 3.322099 4.122736 4.970066 4.527155 5.850435 3.031271 3.693038 3.339039 3.242805 4.409095 3.907997 3.939960 4.497807 4.019483 5.398986 4.987990 5.252478 5.636833 6.061968 5.367892 7.386603 8.504937 9.476900 8.709881 8.212834 8.539951 9.504255 8.267860 8.751908 7.699411 7.359768 7.389356 8.792348 5.269437 4.876638 5.708102 4.325444 4.848179 4.292576 2.880274 0.000000 3.516834 2.957185 3.536727 4.858098 3.722041 5.793791 2.629391 2.987891 3.693153 3.891264 4.729694 4.033747 4.156708 5.030629 4.733385 5.893266 5.554337 5.277403 5.717077 6.138196 5.167924 6.367254 7.474288 8.430301 7.733321 7.169272 7.601428 8.535879 7.380485 7.865208 6.642708 6.280948 6.378361 7.734487 4.324488 4.461001 5.195620 4.452305 5.176025 3.751938 3.014688 1.088120 0.000000 4.501295 4.402709 5.122250 5.910735 5.446372 6.722590 4.036672 4.531093 4.299526 4.032100 5.347805 4.434751 4.636829 5.024604 4.364205 5.827083 5.611306 6.047771 6.516083 6.752759 6.201193 8.102691 9.098584 10.068849 9.334058 8.692335 9.381418 10.312247 9.165713 9.621668 8.318903 7.857212 8.062718 9.400722 6.049184 5.828811 6.592805 5.293474 5.728641 4.792201 3.803085 1.091463 1.787121 0.000000 2.932845 3.135479 3.853143 4.186835 4.460717 4.975003 3.315222 4.231009 3.058356 2.831910 4.151298 4.573934 4.362011 4.770129 4.294323 5.773590 5.033681 5.601753 5.784196 6.483518 5.785146 7.740573 9.028569 9.956255 9.274980 8.822525 8.744846 9.706399 8.340141 9.001725 7.949601 7.693239 7.495201 9.032029 5.699892 4.319250 5.170045 3.530741 3.962342 5.153238 3.122273 1.092035 1.793219 1.803077 0.000000 3.743842 4.056735 5.260764 5.819538 5.818995 6.699433 3.422477 4.278501 2.806150 2.383991 3.626504 2.861327 2.778244 2.763807 2.071982 3.622691 3.334328 4.294935 4.683728 4.892725 4.783175 8.545391 9.564162 10.601256 9.558083 9.335271 9.541954 10.580500 9.292223 9.543138 9.180681 8.935562 8.925680 10.270922 6.245975 6.023245 7.011489 4.758996 4.982654 4.435592 2.369967 2.001090 2.861810 2.324045 2.385495 0.000000 3.374069 3.374448 4.529919 5.434213 4.981191 6.388404 2.614985 3.366819 2.679429 2.622087 3.590600 2.559870 2.584894 3.097073 2.693162 3.957359 3.715115 4.016875 4.486596 4.727922 4.294866 7.589557 8.604059 9.637068 8.625127 8.372948 8.635306 9.662352 8.419516 8.664286 8.225887 7.977496 8.002725 9.314918 5.299380 5.431659 6.384729 4.517800 4.949534 3.639852 1.881787 1.455803 2.046426 2.065576 2.107189 0.974828 0.000000 0.2653168 0.1275040 0.0979925 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= 642 642 643 643 643 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1227.69187105167 -1228.13009090699 -0.438219855312 -1229.07381533827 -0.943724431281 -1229.10030312907 -0.026487790802 -1229.12712094260 -0.026817813536 -1229.12973385496 -0.002612912357 -1229.12998251241 -0.000248657449 -1229.13002926081 -0.000046748401 -1229.13003399262 -0.000004731805 -1229.13003444445 -0.000000451832 -1229.13003448397 -0.000000039524 -1229.13003448709 -0.000000003119 -1229.13003448750 -0.000000000409 -1229.13003448761 -0.000000000110 -1229.13003448762 -0.000000000014 -1229.13003448761 0.000000000013 -1229.13003449 16 1.125763307723e+03 -6.880236003670e+03 2.492725979658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1318796 IEndB= 1318796 NGot= 5502926848 MDV= 5502053063 LenX= 5502053063 LenY= 5501624693 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. PT4872.700S Thu Sep 7 16:18:17 2023 -10.22310 -10.21756 -10.21572 -10.20922 -10.20556 -10.19672 -10.19543 -10.19532 -10.19509 -10.19490 -10.19462 -10.19445 -10.18817 -10.18566 -6.60124 -4.76224 -4.76223 -4.75997 -4.18110 -2.36964 -2.34827 -2.34727 -1.11155 -0.91970 -0.86610 -0.82822 -0.81648 -0.80202 -0.78297 -0.74856 -0.74315 -0.73553 -0.72288 -0.72250 -0.71182 -0.67218 -0.64977 -0.61082 -0.59936 -0.58124 -0.57538 -0.55567 -0.53642 -0.51003 -0.50363 -0.50062 -0.48567 -0.47505 -0.46737 -0.46305 -0.45826 -0.45785 -0.45633 -0.45158 -0.43870 -0.43237 -0.43149 -0.43104 -0.42645 -0.42183 -0.41669 -0.40906 -0.40510 -0.39513 -0.38143 -0.38032 -0.37694 -0.37435 -0.37344 -0.37061 -0.36301 -0.36154 -0.35997 -0.33326 -0.32628 -0.32417 -0.32063 -0.31831 -0.30786 -0.28970 -0.27397 -0.26016 -0.24629 -0.11537 -0.04928 -0.04033 -0.03434 -0.02514 -0.02125 -0.01731 -0.01580 -0.00045 0.00409 0.00533 0.01365 0.02026 0.02190 0.02411 0.02593 0.03072 0.03374 0.03568 0.03892 0.04011 0.04197 0.04521 0.04804 0.04905 0.05497 0.05703 0.06177 0.06571 0.06719 0.07218 0.07632 0.07885 0.08146 0.08224 0.08327 0.08812 0.08952 0.09351 0.09667 0.09769 0.10071 0.10261 0.10487 0.10664 0.10875 0.11363 0.11798 0.11920 0.12321 0.12412 0.12618 0.12971 0.13120 0.13269 0.13447 0.13629 0.13922 0.14335 0.14389 0.14728 0.15038 0.15296 0.15399 0.15526 0.16034 0.16651 0.16865 0.17097 0.17322 0.17505 0.17886 0.18074 0.18357 0.18882 0.19103 0.19261 0.19527 0.19766 0.20376 0.20617 0.20835 0.20910 0.21240 0.21488 0.21752 0.21897 0.22245 0.22759 0.22960 0.23438 0.23850 0.24048 0.24122 0.24294 0.24811 0.25012 0.25466 0.25992 0.26268 0.26783 0.26920 0.27061 0.27460 0.27712 0.28140 0.28380 0.28809 0.29077 0.29268 0.29600 0.29991 0.30436 0.30627 0.31281 0.31329 0.31670 0.32024 0.32386 0.32763 0.33120 0.33546 0.34095 0.34810 0.35048 0.35907 0.36455 0.37002 0.37541 0.38073 0.38705 0.39694 0.40406 0.40686 0.41275 0.42101 0.42243 0.42832 0.43484 0.45753 0.45959 0.47640 0.47995 0.49108 0.49466 0.49769 0.50557 0.50958 0.51416 0.51644 0.51677 0.52325 0.52463 0.52640 0.53637 0.53764 0.54034 0.54261 0.54555 0.55283 0.56165 0.56323 0.56865 0.57154 0.57733 0.58506 0.59019 0.59591 0.60584 0.60996 0.61126 0.61328 0.61993 0.62734 0.63105 0.63631 0.63664 0.64457 0.64678 0.64815 0.65815 0.65909 0.66379 0.66494 0.67196 0.67424 0.67781 0.68178 0.68778 0.69260 0.69661 0.70013 0.70517 0.70736 0.71203 0.71597 0.71835 0.71954 0.72370 0.72782 0.73122 0.73892 0.74113 0.74446 0.75433 0.75766 0.76352 0.77179 0.77809 0.78703 0.79305 0.79668 0.79855 0.80499 0.81932 0.82538 0.82845 0.83900 0.84215 0.84910 0.85452 0.86654 0.87801 0.88741 0.89279 0.90643 0.91116 0.92011 0.92768 0.92947 0.93366 0.94288 0.95376 0.96012 0.96465 0.96781 0.97777 0.99008 0.99988 1.00333 1.01204 1.01957 1.02274 1.03185 1.03447 1.03895 1.04531 1.06120 1.06517 1.08070 1.09217 1.10143 1.10555 1.11373 1.11767 1.12270 1.13147 1.14740 1.16753 1.17569 1.19319 1.21075 1.22090 1.22979 1.23869 1.25080 1.27164 1.28947 1.31278 1.31615 1.32910 1.34768 1.35145 1.35960 1.36959 1.39617 1.41222 1.41582 1.42589 1.42983 1.43226 1.44029 1.44403 1.44862 1.45311 1.46789 1.47395 1.48180 1.49689 1.50276 1.51394 1.51994 1.52838 1.54769 1.55740 1.55934 1.56122 1.56169 1.56495 1.56651 1.56793 1.57106 1.57848 1.58147 1.58818 1.59123 1.59596 1.60031 1.60721 1.61352 1.62285 1.62714 1.63046 1.63443 1.64373 1.64684 1.65964 1.66353 1.67270 1.67681 1.69792 1.70507 1.71565 1.71727 1.71949 1.72573 1.72878 1.74644 1.74900 1.74958 1.76070 1.76581 1.77840 1.78637 1.79468 1.80026 1.81048 1.81771 1.83016 1.83522 1.84065 1.86006 1.87253 1.87880 1.88613 1.89228 1.90594 1.90657 1.92441 1.93072 1.93359 1.94726 1.95696 1.96832 1.97177 1.98499 1.98863 2.01025 2.01405 2.01670 2.02606 2.02991 2.03458 2.04990 2.06494 2.08500 2.08925 2.10913 2.11573 2.13096 2.13820 2.14591 2.15580 2.16014 2.16281 2.18308 2.19407 2.20284 2.22013 2.22136 2.22494 2.24374 2.26681 2.28279 2.29603 2.29975 2.32313 2.33950 2.36948 2.37179 2.39877 2.40732 2.41665 2.42589 2.43206 2.43424 2.43662 2.44650 2.46073 2.47651 2.47927 2.48264 2.49219 2.49650 2.49840 2.50326 2.50557 2.50925 2.51208 2.51474 2.52351 2.54226 2.55322 2.56643 2.57032 2.58298 2.59492 2.61263 2.61870 2.63200 2.64094 2.64577 2.64878 2.65658 2.67054 2.67519 2.68455 2.69247 2.69806 2.70352 2.71502 2.73080 2.73703 2.74730 2.75522 2.75875 2.77096 2.78545 2.79410 2.81604 2.81928 2.82267 2.83392 2.84838 2.85929 2.86981 2.89287 2.90746 2.92552 2.93111 2.93394 2.94817 2.96010 2.96380 2.96910 2.98049 3.00666 3.03217 3.06542 3.09879 3.10306 3.12648 3.15872 3.16753 3.18087 3.19405 3.19694 3.22364 3.23607 3.27341 3.27844 3.29563 3.32583 3.37311 3.39601 3.40698 3.44032 3.53397 3.58292 3.63768 3.65486 3.69442 3.71667 3.71966 3.74022 3.74341 3.74526 3.76055 3.76597 3.77137 3.78541 3.78782 3.81272 3.82639 3.83816 3.86455 4.00877 4.02179 4.04578 4.05427 4.10564 4.19392 4.23085 4.30779 4.35748 4.50261 4.83381 5.09375 5.38479 5.53588 7.17661 13.99577 14.00416 14.08766 20.69523 23.52075 23.67257 23.78315 23.80800 23.88627 23.90707 23.90928 23.91572 23.91704 23.95386 23.95775 23.96490 23.98416 24.04533 24.06401 24.07979 24.16397 43.71977 43.81067 44.01493 49.87532 88.04065 163.35274 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 C C C C H H C C C H 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 Br C C H H H H O 0.090290 0.362564 -0.066551 -0.328785 0.162618 0.151210 1.248764 -0.883552 -1.007338 0.232026 0.237520 0.200548 -0.018710 -0.554458 0.139808 0.172837 0.166969 -0.614069 0.162395 0.168059 0.158348 0.603655 -0.666445 0.188731 0.208018 0.206434 -0.722596 0.191034 0.206185 0.211318 -0.713018 0.210673 0.205710 0.189720 0.425198 -0.070280 0.147392 -0.196026 0.141910 -0.024256 -0.460974 -0.296993 0.206272 0.192447 0.197723 0.271439 -0.033763 1.00000 3.2204 3.0645 -1.9966 4.8732 -148.2994 -54.4768 -146.2657 12.9753 -3.8399 -5.1457 -31.9521 61.8705 -29.9184 12.9753 -3.8399 -5.1457 -174.2795 -124.5394 -29.7130 -48.7405 -44.0072 -22.7956 -79.5998 -25.7812 -27.0537 -0.1893 -3331.0202 -6496.5086 -1384.5866 -480.1039 232.2881 -384.5759 -315.8371 371.9898 -232.0384 -1877.3840 -854.7037 -1451.7218 -43.4464 97.8285 -210.5932 GINC-KIMIK6011 ACATAFFO 2023-09-07T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1229.1300345 RMSD=7.168e-09 Dipole=0.0109476,0.4419629,-0.7918223 Quadrupole=-23.7556167,45.9991799,-22.2435632,9.6468054,-2.8548628,-3.8257359 PG=C01 [X(C17H26Au1Br1O1P1)] 0 2.7994 2.360545 -0.21265 0 1.977101 1.228481 -0.317647 0 2.508767 0.051252 -0.859802 0 4.657855 1.157686 -1.140338 0 1.890509 -0.831404 -0.987108 0 5.693994 1.120922 -1.463554 0 0.587559 1.564482 0.124273 0 -0.424383 0.643747 0.17449 0 2.030269 3.500526 0.38484 0 2.150881 4.457243 -0.132538 0 2.340056 3.68469 1.423154 0 -1.360527 3.581342 1.068804 0 -0.333675 3.724196 1.401523 0 -0.072656 5.236633 1.520569 0 -0.168016 5.767769 0.566607 0 -0.815163 5.669214 2.197564 0 0.917625 5.455812 1.931753 0 -0.181 3.048172 2.78511 0 0.842079 3.143245 3.165132 0 -0.851208 3.542908 3.494667 0 -0.439886 1.987629 2.744863 0 -0.326218 -3.768179 0.079206 0 -1.957919 -4.545215 0.402686 0 -1.869701 -5.636441 0.383415 0 -2.325475 -4.226573 1.38216 0 -2.671406 -4.22406 -0.361511 0 0.796322 -4.493991 1.337668 0 0.781761 -5.586919 1.273687 0 1.814797 -4.13257 1.169699 0 0.473656 -4.182895 2.335252 0 0.22758 -4.49641 -1.512357 0 -0.444007 -4.1755 -2.313532 0 1.238947 -4.148741 -1.741085 0 0.2236 -5.589431 -1.448827 0 -0.358701 -1.426221 0.091954 0 3.846136 0.022696 -1.259011 0 4.255869 -0.891128 -1.680183 0 4.1304 2.341094 -0.617084 0 4.746035 3.231968 -0.528194 0 -2.279632 1.236895 0.411523 0 0.586086 3.022909 0.417787 0 0.29368 3.146025 -2.44496 0 0.057899 2.084791 -2.398114 0 -0.287892 3.626043 -3.234041 0 1.365034 3.296783 -2.593329 0 0.022578 4.676111 -1.184126 0 -0.137157 3.714495 -1.175872