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) 432.12221099999994 1 1 AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.886,-1.6963,-.069;1.4784,-1.515,-.0307;.6514,-2.6728,-.0247;2.5962,-4.0972,-.0871;-.4263,-2.5444,.0041;3.0289,-5.0931,-.1082;.91,-.1926,.0059;1.7538,.9726,.0292;3.7675,-.4985,-.089;4.4976,-.5599,.7356;4.4055,-.5268,-.9886;3.1311,.8458,-.0313;5.1275,1.4981,-.1428;4.1459,1.9795,-.0542;4.0138,2.8875,-1.2964;4.8601,3.5825,-1.3198;3.0949,3.4779,-1.2968;4.0363,2.2942,-2.217;4.191,2.7719,1.2714;3.2843,3.3545,1.4498;5.0367,3.4673,1.2404;4.3352,2.0998,2.1241;-3.4996,.3383,.0075;-4.1379,1.1651,1.5179;-5.2253,1.2774,1.4572;-3.6751,2.1513,1.6152;-3.882,.5681,2.3978;-4.1141,1.3759,-1.3776;-5.2015,1.4869,-1.3143;-3.8509,.9076,-2.3302;-3.6445,2.3625,-1.3295;-4.466,-1.2184,-.1142;-4.2226,-1.866,.733;-4.2047,-1.7382,-1.0405;-5.539,-1.0009,-.109;-1.1617,.0418,.0089;1.1999,-3.942,-.0509;.5558,-4.8156,-.0439;3.43,-2.9825,-.0969;4.509,-3.1082,-.1268;1.0545,2.3188,.1035;.378,2.3444,.9647;1.736,3.1598,.1971;.4456,2.4804,-.7936;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-189351.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 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 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 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 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 (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 41 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 42 43 44 23 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 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 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 44 44 44 1.00e+00 60 F Grimme-D3 -0.0458487066 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 0 432.12221099999994 AuxInfo=1/0/N:15,19,41,37,4,3,39,7,9,14,8,2,1,12;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:4.3,5.3,6.3,7.3,8.2,11.3,12.3,13.3,14.3;;/rA:44nC3C3C3C3HHC3C3CHHC3HCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HCHHH/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s8s9;;s12s13;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s7s23;s3s4;s37;s1s4;s39;s8;s41;s41;s41;/rC:2.886,-1.6963,-.069;1.4784,-1.515,-.0307;.6514,-2.6728,-.0247;2.5962,-4.0972,-.0871;-.4263,-2.5444,.0041;3.0289,-5.0931,-.1082;.91,-.1926,.0059;1.7538,.9726,.0292;3.7675,-.4985,-.089;4.4976,-.5599,.7356;4.4055,-.5268,-.9886;3.1311,.8458,-.0313;5.1275,1.498,-.1428;4.1459,1.9796,-.0542;4.0138,2.8875,-1.2964;4.8601,3.5825,-1.3198;3.0949,3.4779,-1.2967;4.0363,2.2942,-2.217;4.191,2.7719,1.2714;3.2843,3.3545,1.4498;5.0367,3.4673,1.2404;4.3352,2.0998,2.1241;-3.4996,.3383,.0075;-4.1379,1.1651,1.5179;-5.2253,1.2775,1.4572;-3.675,2.1513,1.6152;-3.882,.5681,2.3978;-4.1141,1.3759,-1.3776;-5.2015,1.4869,-1.3143;-3.8509,.9076,-2.3302;-3.6445,2.3625,-1.3295;-4.466,-1.2184,-.1142;-4.2226,-1.866,.733;-4.2047,-1.7382,-1.0405;-5.539,-1.0008,-.109;-1.1617,.0418,.0089;1.1998,-3.942,-.0509;.5558,-4.8156,-.0439;3.43,-2.9825,-.0969;4.509,-3.1082,-.1267;1.0545,2.3188,.1035;.378,2.3444,.9647;1.736,3.1598,.197;.4457,2.4804,-.7936;/R:/0/N:15,19,41,24,28,32,4,37,39,3,9,14,8,1,2,12,7,36,23/E:(1,2)(4,5,6)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.4 0.000000 1.419737 0.000000 2.439087 1.422830 0.000000 2.418417 2.814312 2.411502 0.000000 3.419927 2.165335 1.085647 3.399270 0.000000 3.400038 3.900338 3.393762 1.086027 4.294976 0.000000 2.484206 1.439841 2.493764 4.254136 2.704860 5.340158 0.000000 2.900816 2.503571 3.808842 5.140677 4.137971 6.199832 1.438907 0.000000 1.487300 2.505287 3.800224 3.784520 4.667101 4.653622 2.875377 2.496613 0.000000 2.129792 3.258041 4.453729 4.099377 5.358893 4.839339 3.679414 3.221154 1.103051 0.000000 2.126537 3.234472 4.430325 4.102956 5.329347 4.849906 3.649531 3.211763 1.103276 1.727009 0.000000 2.554174 2.881787 4.304566 4.972199 4.914181 5.940300 2.452109 1.384373 1.488489 2.105128 2.103475 0.000000 3.903046 4.733622 6.119299 6.141497 6.870779 6.917309 4.546221 3.418698 2.416394 2.324568 2.310145 2.103277 0.000000 3.885800 4.396354 5.818645 6.271357 6.432256 7.160542 3.897812 2.596675 2.507048 2.682589 2.687445 1.521767 1.096972 0.000000 4.877491 5.235711 6.621202 7.229026 7.135212 8.128510 4.562587 3.245249 3.603327 4.030864 3.450455 2.558984 2.121740 1.544351 0.000000 5.772948 6.251542 7.649751 8.100783 8.199778 8.949163 5.622454 4.275475 4.400378 4.638464 4.147595 3.484110 2.408662 2.163601 1.095281 0.000000 5.321942 5.398585 6.739379 7.687267 7.096332 8.653267 4.465777 3.135710 4.209863 4.733041 4.224930 2.920685 3.063168 2.212136 1.092261 1.768446 0.000000 4.675536 5.082535 6.397981 6.889136 6.946849 7.748168 4.571521 3.464253 3.521338 4.132338 3.098878 2.773836 2.475230 2.188278 1.095391 1.772942 1.770343 0.000000 4.844066 5.237525 6.622216 7.181530 7.154622 8.069251 4.599486 3.274216 3.567340 3.388528 4.004422 2.555506 2.121297 1.545038 2.576568 2.796239 2.880179 3.524341 0.000000 5.289268 5.400502 6.740506 7.639641 7.117238 8.593901 4.506028 3.167611 4.177002 4.159919 4.718872 2.917343 3.062784 2.212455 2.879637 3.194648 2.755845 3.890373 1.092459 0.000000 5.744851 6.253078 7.650655 8.058602 8.216646 8.895589 5.652350 4.297420 4.371068 4.094398 4.617376 3.481553 2.408250 2.164035 2.796082 2.568855 3.194997 3.785572 1.095323 1.768515 0.000000 4.617428 5.086409 6.400439 6.805673 6.981031 7.643828 4.634020 3.510366 3.459976 3.004739 4.073473 2.769182 2.475651 2.189802 3.524740 3.786027 3.890961 4.355669 1.095234 1.770132 1.772869 0.000000 6.702408 5.312016 5.128206 7.539375 4.213716 8.493253 4.441497 5.291678 7.315794 8.080378 8.014467 6.650206 8.706076 7.819940 8.040590 9.064826 7.419263 8.097128 8.164932 7.562990 9.174956 8.304662 0.000000 7.748666 6.412853 6.328190 8.695765 5.461506 9.652573 5.441621 6.079989 8.236826 8.840791 9.062837 7.439103 9.419007 8.470912 8.794240 9.739621 8.098436 9.057673 8.486106 7.738666 9.463142 8.546047 1.836366 0.000000 8.773018 7.412930 7.234303 9.614960 6.304625 10.543505 6.473730 7.130231 9.295946 9.921215 10.098956 8.498846 10.478045 9.518183 9.774258 10.711626 9.036090 10.015452 9.535955 8.759348 10.495263 9.618911 2.441601 1.094821 0.000000 7.790273 6.535233 6.684203 9.015002 5.932908 10.019678 5.395057 5.777333 8.081905 8.655415 8.902084 7.123099 9.000165 7.998963 8.254623 9.138422 7.488069 8.612213 7.898005 7.064492 8.818564 8.026560 2.429452 1.093756 1.786532 0.000000 7.551082 6.242693 6.076427 8.361038 5.230619 9.278434 5.409541 6.126705 8.113954 8.616992 9.019358 7.427017 9.406968 8.511821 9.020591 9.966458 8.413849 9.325976 8.443871 7.747111 9.449233 8.363204 2.431531 1.093632 1.786676 1.778110 0.000000 7.755794 6.437990 6.397774 8.754897 5.556732 9.720155 5.442046 6.047662 8.203254 9.076004 8.738115 7.388212 9.324554 8.387073 8.267700 9.241644 7.509593 8.244759 8.828423 8.163617 9.745001 9.174765 1.836474 2.903271 3.046405 3.122627 3.867791 0.000000 8.780154 7.435065 7.295308 9.669121 6.386823 10.606121 6.474100 7.102524 9.267458 10.122416 9.821134 8.455074 10.395245 9.444777 9.321171 10.277469 8.531927 9.316779 9.826311 9.117898 10.736344 10.156104 2.441860 3.042402 2.779535 3.369486 4.045341 1.094868 0.000000 7.568299 6.289539 6.197147 8.464306 5.393766 9.395585 5.416085 6.081437 8.064740 9.013863 8.486749 7.350938 9.259882 8.383179 8.175736 9.168248 7.477827 8.008902 9.006651 8.437193 9.914172 9.395435 2.431557 3.867409 4.046043 4.140535 4.740274 1.093655 1.786550 0.000000 7.791705 6.554895 6.746197 9.067422 6.017717 10.080285 5.390338 5.737590 8.041282 8.893755 8.559586 7.063568 8.894055 7.903367 7.676380 8.591625 6.831114 7.732151 8.266074 7.531032 9.120770 8.698971 2.430255 3.128167 3.382653 2.952481 4.143589 1.093741 1.786388 1.777849 0.000000 7.367642 5.952375 5.320735 7.626426 4.253375 8.437178 5.474274 6.595994 8.264905 9.027796 8.941218 7.872904 9.970717 9.186644 9.495429 10.558253 8.978835 9.436493 9.632558 9.133660 10.681379 9.668572 1.836300 2.907339 3.045559 3.869283 3.137359 2.906917 3.049532 3.131875 3.869723 0.000000 7.155695 5.762611 4.998009 7.221248 3.924700 7.981557 5.447193 6.653595 8.147786 8.817414 8.899460 7.874872 9.975368 9.243295 9.723804 10.788586 9.285535 9.706545 9.622283 9.171673 10.697454 9.534044 2.430589 3.132184 3.378031 4.149265 2.968562 3.869862 4.048600 4.148956 4.740067 1.093787 0.000000 7.157089 5.776458 5.048438 7.261283 4.002191 8.028043 5.444621 6.633018 8.123919 8.959507 8.695137 7.842758 9.918152 9.193837 9.434348 10.514634 8.975331 9.249724 9.806846 9.392641 10.849124 9.883063 2.430503 3.870269 4.046522 4.739333 4.152715 3.133566 3.386666 2.964556 4.148866 1.093792 1.778171 0.000000 8.453763 7.036667 6.412714 8.704552 5.341818 9.494995 6.500457 7.556391 9.320050 10.081700 9.994544 8.864870 10.955383 10.133239 10.381994 11.428615 9.798627 10.343401 10.526752 9.962366 11.559878 10.587754 2.442517 3.049785 2.782487 4.047608 3.389895 3.047692 2.784844 3.380160 4.048579 1.094872 1.786163 1.786520 0.000000 4.405822 3.065235 3.264575 5.591321 2.688748 6.628909 2.084928 3.060567 4.959680 5.737394 5.684340 4.367570 6.457392 5.650574 6.048773 7.110760 5.623976 6.086531 6.139943 5.728572 7.188234 6.239015 2.356671 3.520926 4.487450 3.653365 3.658418 3.523992 4.489846 3.667760 3.652549 3.538590 3.678731 3.678259 4.501317 0.000000 2.808305 2.442979 1.382906 1.405415 2.144912 2.161880 3.760957 4.946388 4.295536 4.788760 4.776914 5.162643 6.710379 6.613906 7.490788 8.463151 7.758703 7.185175 7.468084 7.735366 8.443163 7.145955 6.356851 7.552161 8.414222 7.979252 7.222338 7.633985 8.487970 7.363654 8.052905 6.286754 5.858908 5.919898 7.352929 4.631562 0.000000 3.893665 3.427147 2.145068 2.163587 2.474955 2.489411 4.636795 5.911384 5.380912 5.852894 5.840082 6.219630 7.795700 7.685254 8.536109 9.522753 8.763479 8.208846 8.515608 8.742233 9.504480 8.173576 6.558383 7.761385 8.532276 8.318078 7.391909 7.869025 8.630287 7.576374 8.415534 6.177630 5.668927 5.755556 7.190502 5.152439 1.085391 0.000000 1.396720 2.442594 2.796752 1.392129 3.882377 2.148473 3.760834 4.297444 2.506761 2.775180 2.788735 3.840468 4.791527 5.013567 6.019659 6.829280 6.579344 5.718840 5.963585 6.524627 6.780099 5.619776 7.684922 8.779681 9.771153 8.931292 8.502637 8.806152 9.795870 8.551672 8.951890 8.090615 7.777954 7.792752 9.185276 5.499184 2.428231 3.409422 0.000000 2.151945 3.425171 3.883460 2.153701 4.969091 2.476048 4.633673 4.926321 2.713269 2.690326 2.723492 4.188346 4.647668 5.101253 6.128820 6.805328 6.837071 5.811940 6.052467 6.764081 6.736904 5.676318 8.719793 9.784434 10.793467 9.883085 9.502485 9.799459 10.808258 9.532549 9.892175 9.171763 8.861272 8.867936 10.266601 6.488296 3.413391 4.306920 1.086719 0.000000 4.416505 3.859554 5.009494 6.601432 5.084618 7.673323 2.517519 1.518822 3.915963 4.532262 4.529809 2.549509 4.162185 3.113915 3.322747 4.254946 2.732570 3.778310 3.377436 2.803039 4.297612 3.859246 4.967094 5.503942 6.507916 4.968136 5.718231 5.458680 6.468365 5.654851 4.912857 6.560122 6.764353 6.739988 7.385107 3.178866 6.264405 7.153379 5.812621 6.437345 0.000000 4.866823 4.134842 5.121093 6.893555 5.046764 7.968354 2.763862 2.156347 4.547625 5.045596 5.317862 3.288926 4.949816 3.920196 4.315894 5.180774 3.712175 4.848531 3.849105 3.114751 4.800004 4.130731 4.469568 4.700080 5.725210 4.109501 4.832876 5.157888 6.087732 5.550224 4.630867 6.109189 6.240710 6.456782 6.881490 2.930226 6.420707 7.232892 6.230304 6.927282 1.095492 0.000000 4.997501 4.687440 5.936693 7.313340 6.103286 8.359135 3.457977 2.193662 4.194283 4.663947 4.703488 2.711613 3.792008 2.695098 2.737360 3.498449 2.044283 3.444968 2.707728 2.001097 3.475303 3.404816 5.950516 6.342451 7.320565 5.684003 6.566733 6.315495 7.294628 6.532445 5.649423 7.598024 7.813451 7.798314 8.386309 4.260706 7.126297 8.065857 6.378326 6.861662 1.086459 1.760198 0.000000 4.891393 4.196714 5.214322 6.956274 5.161903 8.031298 2.828468 2.159134 4.517241 5.291542 4.976122 3.234903 4.827912 3.806493 3.626364 4.580222 2.875129 3.866916 4.286864 3.722189 5.117520 4.877144 4.560245 5.299299 6.218749 4.784455 5.707064 4.727821 5.757460 4.826506 4.126790 6.186028 6.558502 6.283587 6.957293 3.028897 6.509068 7.335312 6.263775 6.941814 1.096171 1.764920 1.762946 0.000000 0.3796137 0.1613683 0.1203200 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= 599 599 599 599 599 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1137.36611900294 -1138.10117845214 -0.735059449200 -1139.46412765722 -1.362949205082 -1140.09276199159 -0.628634334366 -1140.10245366110 -0.009691669513 -1140.13559332353 -0.033139662432 -1140.13646747850 -0.000874154969 -1140.13667201712 -0.000204538620 -1140.13669000389 -0.000017986766 -1140.13669060150 -0.000000597614 -1140.13669074157 -0.000000140066 -1140.13669075670 -0.000000015129 -1140.13669075869 -0.000000001987 -1140.13669075890 -0.000000000217 -1140.13669075905 -0.000000000143 -1140.13669075897 0.000000000080 -1140.13669076 16 1.045928699115e+03 -6.029682342007e+03 2.134358989254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1154487 IEndB= 1154487 NGot= 5502926848 MDV= 5502162934 LenX= 5502162934 LenY= 5501789002 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. PT3911.500S 2023-07-18T12:17:49.000 -10.22045 -10.21889 -10.21559 -10.21128 -10.21105 -10.20680 -10.20499 -10.19550 -10.19549 -10.19548 -10.18356 -10.18154 -10.18081 -6.60047 -4.76150 -4.76148 -4.75910 -4.18168 -2.36949 -2.34951 -2.34761 -0.91472 -0.87448 -0.82316 -0.81271 -0.80216 -0.78559 -0.75728 -0.72318 -0.72302 -0.71287 -0.70733 -0.66888 -0.64241 -0.63061 -0.59984 -0.57922 -0.54924 -0.52017 -0.51736 -0.48764 -0.48094 -0.47882 -0.47485 -0.46897 -0.45848 -0.45835 -0.44807 -0.44551 -0.44044 -0.43171 -0.43166 -0.43030 -0.42552 -0.41726 -0.41578 -0.40576 -0.40224 -0.39962 -0.39168 -0.37730 -0.37619 -0.37513 -0.36959 -0.35424 -0.35303 -0.34863 -0.33144 -0.32273 -0.32038 -0.31674 -0.29090 -0.28597 -0.27848 -0.27628 -0.13993 -0.04997 -0.04760 -0.02877 -0.02769 -0.02019 -0.01021 0.00306 0.00438 0.01496 0.01542 0.01778 0.02321 0.02460 0.02962 0.03060 0.03251 0.03607 0.04057 0.04163 0.04577 0.04654 0.04970 0.05228 0.05594 0.05825 0.06168 0.06515 0.07233 0.07295 0.07584 0.07688 0.08507 0.08565 0.08636 0.09177 0.09548 0.09642 0.09699 0.09985 0.10079 0.10309 0.10647 0.11363 0.11448 0.11670 0.12018 0.12464 0.12897 0.13004 0.13363 0.13528 0.13595 0.13766 0.13870 0.14465 0.14638 0.14677 0.14833 0.14931 0.15412 0.15486 0.16433 0.16735 0.16835 0.17266 0.17567 0.17745 0.18134 0.18394 0.18626 0.19099 0.19223 0.19355 0.19750 0.20071 0.20467 0.20542 0.21074 0.21390 0.21512 0.21694 0.22130 0.22319 0.22531 0.22723 0.23291 0.23383 0.23743 0.23895 0.24006 0.25257 0.25588 0.25786 0.26008 0.26075 0.27032 0.27195 0.27502 0.27604 0.27813 0.28078 0.28255 0.28402 0.28926 0.29165 0.29442 0.29808 0.30139 0.30773 0.31109 0.31632 0.32001 0.32579 0.32890 0.33003 0.33863 0.33942 0.34459 0.34904 0.35710 0.36987 0.37524 0.38615 0.39632 0.40282 0.40792 0.42566 0.43697 0.44347 0.44975 0.45778 0.46018 0.47114 0.47445 0.48012 0.48991 0.50055 0.50211 0.50760 0.51215 0.51467 0.51971 0.52220 0.52532 0.52882 0.53297 0.53635 0.54130 0.54671 0.55268 0.55825 0.56235 0.57132 0.57952 0.58112 0.58430 0.59420 0.59925 0.60884 0.61188 0.61571 0.61968 0.62491 0.62715 0.63674 0.63865 0.64263 0.64442 0.64606 0.64987 0.65520 0.65887 0.66120 0.66821 0.67577 0.67842 0.68148 0.68673 0.69111 0.69222 0.69550 0.69687 0.69811 0.70351 0.71142 0.71383 0.71568 0.71781 0.71962 0.72437 0.74407 0.74681 0.74926 0.75653 0.76411 0.77282 0.77531 0.79553 0.80047 0.80256 0.80536 0.81945 0.82566 0.82852 0.82957 0.85344 0.86630 0.86880 0.87926 0.88431 0.89300 0.89936 0.90973 0.92154 0.92562 0.93558 0.94286 0.94733 0.95781 0.96305 0.96854 0.97917 0.98345 0.99479 1.00152 1.01762 1.02549 1.03133 1.03192 1.03955 1.04947 1.06543 1.07517 1.08264 1.08983 1.09748 1.10391 1.10673 1.13780 1.15924 1.16355 1.17314 1.19906 1.20544 1.21849 1.23262 1.24295 1.27907 1.30212 1.30408 1.31593 1.32738 1.34506 1.35837 1.37740 1.39052 1.41441 1.42368 1.42636 1.42789 1.43926 1.44355 1.45192 1.45647 1.46796 1.47075 1.48002 1.49701 1.49990 1.50366 1.51306 1.51459 1.52563 1.53513 1.54127 1.54764 1.55462 1.55724 1.55956 1.56151 1.56266 1.56421 1.57759 1.58434 1.58879 1.59625 1.60381 1.61105 1.61550 1.61795 1.62799 1.63204 1.63541 1.63799 1.64008 1.64847 1.67114 1.67392 1.68472 1.69099 1.71188 1.71330 1.71591 1.72069 1.72761 1.74015 1.74194 1.74404 1.74722 1.75335 1.76411 1.78202 1.79851 1.80520 1.81218 1.81297 1.83617 1.84723 1.85446 1.86862 1.87842 1.88474 1.88922 1.90095 1.90747 1.91444 1.92662 1.94617 1.94871 1.95517 1.96178 1.97281 1.98423 1.98486 2.00861 2.01061 2.01687 2.02573 2.03054 2.05554 2.06463 2.06749 2.09673 2.10862 2.11000 2.13023 2.13778 2.15183 2.15732 2.16182 2.16673 2.19273 2.20292 2.21909 2.22213 2.22910 2.26871 2.27905 2.29610 2.30184 2.30289 2.31079 2.32324 2.36663 2.37877 2.38220 2.39246 2.41301 2.42565 2.42929 2.43456 2.43628 2.44946 2.45850 2.46807 2.47355 2.48437 2.48871 2.49085 2.49667 2.49933 2.50862 2.51059 2.51642 2.51926 2.53124 2.54512 2.55290 2.56740 2.57632 2.58089 2.58604 2.59875 2.60140 2.61523 2.62247 2.63093 2.63950 2.64889 2.65666 2.67445 2.67825 2.68350 2.68584 2.68939 2.70256 2.71050 2.72216 2.73123 2.73589 2.74756 2.75143 2.78340 2.79289 2.79663 2.82022 2.82357 2.83518 2.86214 2.87116 2.87590 2.89344 2.89866 2.91361 2.91757 2.92596 2.94572 2.96418 2.97471 3.01244 3.05598 3.06616 3.08031 3.11106 3.13391 3.13817 3.15894 3.17128 3.18665 3.21087 3.27050 3.28430 3.28615 3.31841 3.35314 3.38798 3.39553 3.48869 3.50920 3.53203 3.57697 3.68451 3.69302 3.71513 3.72115 3.74131 3.74504 3.74872 3.75754 3.75960 3.76853 3.78290 3.79697 3.81896 3.82728 3.84516 3.93561 4.00971 4.04249 4.10058 4.11174 4.17278 4.26575 4.36435 4.41540 4.73826 4.81152 7.18702 13.99284 14.01254 14.09207 23.50080 23.69151 23.81098 23.85025 23.89478 23.90486 23.91092 23.91667 23.92759 23.93735 23.94110 23.94671 23.97927 23.99697 24.06550 24.07956 24.14997 43.71197 43.85114 44.07476 88.07658 163.36479 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 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 C H H H 0.331104 0.240042 -0.251004 -0.329505 0.170797 0.165508 -0.399011 -0.104263 -0.616618 0.247699 0.249432 0.268663 0.157175 0.040706 -0.569035 0.158516 0.152562 0.149809 -0.573783 0.151591 0.159009 0.150178 0.597627 -0.709757 0.189623 0.205947 0.208168 -0.702280 0.188927 0.207778 0.206141 -0.697516 0.209541 0.209701 0.188579 0.403671 -0.303228 0.156224 0.038525 0.152413 -0.198205 0.174266 0.139582 0.184700 1.00000 0.1835 -0.1336 -0.1552 0.2750 -57.8299 -111.7652 -138.7865 -4.4651 -0.9733 0.4353 44.9640 -8.9713 -35.9927 -4.4651 -0.9733 0.4353 -157.1329 -42.5435 5.5702 -8.6958 17.4265 -1.4391 -68.8367 17.9301 0.5425 1.3906 -6245.3753 -3031.7483 -565.1670 -65.2576 9.4186 -123.5271 -9.3842 24.9824 -21.1295 -1608.1487 -1355.1635 -719.7610 -1.4299 2.0094 17.5765 GINC-KIMIK6011 EGARCIA 2023-07-18T00:00:00.000 0 single point 1 1 Version=EM64L-G09RevD.01 HF=-1140.1366908 RMSD=3.660e-09 Dipole=-0.7475669,0.0162158,-0.0337713 Quadrupole=33.4296277,-6.6699544,-26.7596732,-3.319714,-0.723651,0.3236557 PG=C01 [X(C17H25Au1P1)] 0 2.886028 -1.696313 -0.069033 0 1.478434 -1.515027 -0.030719 0 0.651367 -2.67277 -0.024682 0 2.596194 -4.097232 -0.087109 0 -0.426277 -2.544367 0.004065 0 3.028873 -5.093124 -0.108163 0 0.910011 -0.192644 0.005897 0 1.753843 0.972628 0.02918 0 3.767497 -0.498533 -0.088965 0 4.497591 -0.5599 0.735607 0 4.405485 -0.5268 -0.988626 0 3.131066 0.8458 -0.031322 0 5.127542 1.498048 -0.142817 0 4.145887 1.979551 -0.054188 0 4.013842 2.887509 -1.296442 0 4.86007 3.582487 -1.319774 0 3.094871 3.47787 -1.296747 0 4.036261 2.294181 -2.216953 0 4.191025 2.771922 1.271426 0 3.284257 3.354516 1.449814 0 5.036703 3.467335 1.240413 0 4.3352 2.099833 2.124097 0 -3.499635 0.338316 0.007536 0 -4.137917 1.165078 1.517934 0 -5.225263 1.277453 1.457242 0 -3.675047 2.151278 1.615217 0 -3.881983 0.56811 2.397797 0 -4.11409 1.375885 -1.377575 0 -5.201478 1.486874 -1.31429 0 -3.850883 0.907586 -2.330203 0 -3.644493 2.362516 -1.329539 0 -4.465959 -1.218407 -0.114244 0 -4.222556 -1.865971 0.732978 0 -4.204699 -1.738181 -1.040505 0 -5.538985 -1.000847 -0.109015 0 -1.161686 0.04185 0.008853 0 1.199849 -3.941986 -0.050913 0 0.555813 -4.815623 -0.043862 0 3.429982 -2.982456 -0.096893 0 4.508983 -3.108246 -0.126747 0 1.054527 2.31883 0.103453 0 0.37805 2.344393 0.964748 0 1.736016 3.159785 0.197049 0 0.445652 2.480439 -0.793622