Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 35 35 (5D, 7F) 6-311+G(d,p) RB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) nosymm scf=maxcyc=512 240.21399999999988 1 1 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0053,-.0036,-.0936;-.0284,-1.1707,-.9589;-.0214,-.7319,-2.3135;-.1602,-2.5315,-.6555;-.088,-1.6395,-3.3493;-.2125,-3.4523,-1.7088;-.2436,-2.8759,.3688;-.1704,-3.0132,-3.0328;-.09,-1.3157,-4.3851;-.3024,-4.5114,-1.4928;-.0079,-.0088,1.3368;-.7063,.9885,2.0694;.6889,-1.0104,2.0636;-.7167,.9665,3.4519;-1.3006,1.7242,1.54;.7021,-.9941,3.4472;1.2776,-1.748,1.5305;-.0028,-.0133,4.1698;-1.2894,1.7129,3.9943;1.2697,-1.7472,3.9856;.0234,1.1709,-.949;.1518,2.5293,-.6335;.0268,.7433,-2.3072;.2115,3.4587,-1.6789;.2263,2.8658,.3941;.1009,1.6594,-3.335;.18,3.0305,-3.0067;.1108,1.3441,-4.3734;.2988,4.5162,-1.4535;.0246,.0096,5.6716;.7669,.7401,6.0209;-.9434,.3125,6.0832;.2978,-.9642,6.0871;.2379,3.7628,-3.8062;-.2226,-3.7389,-3.8387; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-84109.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,70=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 12 12 12 12 12 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 12 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 0 1 1 0 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 35 1.00e+00 60 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 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. NBasis= 530 RedAO= T EigKep= 1.40D-06 NBF= 530 NBsUse= 521 1.00D-06 EigRej= 9.22D-07 NBFU= 521 Grimme-D3 -0.0308765413 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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 0 240.21399999999988 AuxInfo=1/0/N:30,8,27,6,24,5,26,4,22,14,16,12,13,18,11,3,23,2,21,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35nC3C3C3C3C3C3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3C3HHCHHHHH/rB:s1;s2;s2;s3;s4;s4;s5s6;s5;s6;s1;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s1;s21;s3s21;s22;s22;s23;s24s26;s26;s24;s18;s30;s30;s30;s27;s8;/rC:-.0053,-.0036,-.0936;-.0284,-1.1707,-.9589;-.0214,-.7319,-2.3135;-.1602,-2.5315,-.6555;-.088,-1.6395,-3.3493;-.2125,-3.4523,-1.7088;-.2436,-2.8759,.3688;-.1704,-3.0132,-3.0327;-.09,-1.3157,-4.3851;-.3024,-4.5114,-1.4928;-.0079,-.0088,1.3368;-.7062,.9885,2.0694;.6889,-1.0104,2.0636;-.7167,.9665,3.4519;-1.3006,1.7242,1.54;.7021,-.9941,3.4472;1.2777,-1.748,1.5304;-.0028,-.0133,4.1698;-1.2894,1.7129,3.9943;1.2697,-1.7472,3.9856;.0234,1.1709,-.949;.1518,2.5293,-.6336;.0268,.7433,-2.3072;.2115,3.4587,-1.6789;.2263,2.8658,.3941;.1009,1.6594,-3.335;.18,3.0305,-3.0067;.1108,1.3441,-4.3734;.2988,4.5162,-1.4536;.0246,.0096,5.6716;.7669,.7402,6.0209;-.9434,.3125,6.0832;.2978,-.9642,6.0871;.2379,3.7628,-3.8062;-.2226,-3.7389,-3.8387; 0.000000 1.453047 0.000000 2.336331 1.423924 0.000000 2.594254 1.400432 2.450863 0.000000 3.644469 2.436643 1.378771 2.838499 0.000000 3.813867 2.408760 2.793380 1.400009 2.448055 0.000000 2.919065 2.171817 3.441051 1.083879 3.921328 2.156292 0.000000 4.209981 2.777804 2.396720 2.425569 1.412173 1.395489 3.405099 0.000000 4.488437 3.429888 2.153458 3.923393 1.085299 3.426773 5.005754 2.171865 0.000000 4.729374 3.394248 3.877863 2.154404 3.426483 1.084685 2.478692 2.152575 4.315503 0.000000 1.430424 2.573013 3.721213 3.218135 4.962300 4.601640 3.035248 5.305268 5.869856 5.326056 0.000000 2.480769 3.780460 4.757979 4.484796 6.053946 5.851416 4.247274 6.506376 6.881164 6.565152 1.420929 0.000000 2.479745 3.110528 4.443044 3.229278 5.504353 4.583248 2.687366 5.542758 6.502746 5.087983 1.420178 2.437616 0.000000 3.744030 4.949336 6.050393 5.423658 7.310380 6.812660 4.949033 7.628043 8.186585 7.391122 2.434607 1.382679 2.794874 0.000000 2.707671 4.030228 4.745259 4.922506 6.057134 6.207592 4.863059 6.680581 6.768558 7.005474 2.171560 1.083910 3.422025 2.137866 0.000000 3.744199 4.469692 5.811840 4.465336 6.872571 5.784729 3.729848 6.843057 7.878840 6.146826 2.434898 2.795066 1.383781 2.420147 3.877829 0.000000 2.706757 2.869808 4.182799 2.731285 5.068361 3.951961 2.221677 4.951814 6.086997 4.390125 2.171337 3.422619 1.083878 3.877830 4.324716 2.138537 0.000000 4.263458 5.257730 6.523028 5.445192 7.693388 6.813886 4.764492 7.804159 8.653978 7.237972 2.833042 2.431040 2.430859 1.408901 3.408684 1.407554 3.408071 0.000000 4.615845 5.868455 6.882761 6.396134 8.161439 7.769444 5.940960 8.542122 8.990308 8.356112 3.415972 2.137732 3.880448 1.085964 2.454342 3.404941 4.963648 2.160074 0.000000 4.615830 5.144418 6.509684 4.919297 7.460202 6.126162 4.079817 7.275529 8.491397 6.334382 3.416187 3.880710 2.138772 3.405110 4.963666 1.085883 2.455140 2.158645 4.303675 0.000000 1.453189 2.342156 2.341874 3.718523 3.697554 4.691155 4.264299 4.678325 4.243045 5.717594 2.572420 3.110692 3.778393 4.467347 2.872975 4.947138 4.029932 5.254038 5.143222 5.866722 0.000000 2.594555 3.718646 3.672538 5.070473 4.981106 6.088418 5.511577 6.048150 5.377487 7.107542 3.217126 3.227485 4.482480 4.459576 2.735330 5.419430 4.924000 5.437015 4.915294 6.393371 1.400474 0.000000 2.336369 2.341852 1.475971 3.672489 2.603217 4.244819 4.509159 3.831065 2.927666 5.327675 3.720929 4.444331 4.755755 5.811149 4.186240 6.048753 4.743251 6.521098 6.510034 6.880865 1.423924 2.450817 0.000000 3.814102 4.691190 4.244765 6.088353 5.373224 6.924092 6.672887 6.623091 5.496391 7.988898 4.600659 4.581953 5.848643 5.779082 3.956806 6.807722 6.208532 6.804980 6.122488 7.765798 2.408801 1.400002 2.793278 0.000000 2.919688 4.264783 4.509493 5.511945 5.865916 6.673301 5.760913 6.816435 6.358186 7.633041 3.034241 2.683391 4.245658 3.721102 2.224357 4.944331 4.866522 4.753640 4.072736 5.938594 2.172032 1.083931 3.441185 2.156191 0.000000 3.644596 3.697551 2.603176 4.981078 3.304295 5.373281 5.865616 4.690257 3.160794 6.452575 4.961873 5.505389 6.051271 6.870981 5.072829 7.307572 6.055360 7.689647 7.460129 8.158550 2.436744 2.838507 1.378804 2.447980 3.921414 0.000000 4.210214 4.678364 3.831025 6.048121 4.690223 6.623129 6.816095 6.053995 4.567621 7.707546 5.304580 5.542777 6.503491 6.839421 4.956903 7.623842 6.680150 7.797450 7.273804 8.538510 2.777942 2.425631 2.396707 1.395499 3.405118 1.412127 0.000000 4.488472 4.242944 2.927527 5.377387 3.160697 5.496371 6.357868 4.567579 2.667399 6.538821 5.869501 6.504200 6.878421 7.878024 6.091393 8.184072 6.765951 8.651160 8.492057 8.987343 3.429962 3.923424 2.153471 3.426757 5.005871 1.085316 2.171871 0.000000 4.729655 5.717668 5.327631 7.107512 6.452516 7.988922 7.632658 7.707520 6.538824 9.047684 5.324972 5.085889 6.562391 6.139640 4.394851 7.385344 7.007249 7.226962 6.329225 8.352057 3.394292 2.154406 3.877757 1.084678 2.478509 3.426373 2.152515 4.315455 0.000000 5.765298 6.734887 8.019540 6.820805 9.171010 8.155413 6.042962 9.216332 10.144316 8.477880 4.334954 3.803661 3.807820 2.528282 4.665424 2.532672 4.669905 1.502183 2.727886 2.734814 6.721628 6.791174 8.012418 8.121608 6.004151 9.156742 9.190342 10.133642 8.435160 0.000000 6.207794 7.280171 8.500001 7.492509 9.705311 8.847821 6.785502 9.845550 10.641732 9.229177 4.806457 4.224431 4.327932 2.975244 5.032043 3.104192 5.159043 2.141608 3.046581 3.253073 7.022625 6.918180 8.360888 8.184453 6.039105 9.424495 9.332055 10.432513 8.387173 1.098499 0.000000 6.255630 7.254490 8.511449 7.356077 9.670202 8.684647 6.581030 9.734398 10.628511 9.004256 4.848376 4.077174 4.535633 2.720787 4.770860 3.370984 5.468634 2.156807 2.538596 3.679696 7.150010 7.157388 8.457240 8.454690 6.344479 9.571126 9.553799 10.560133 8.718714 1.094615 1.763986 0.000000 6.262240 7.056504 8.409815 6.937476 9.468307 8.199168 6.053609 9.358879 10.485274 8.390283 4.855034 4.578467 4.042740 3.420648 5.518898 2.670836 4.726220 2.161124 3.750465 2.444169 7.357969 7.575812 8.570430 8.937529 6.861723 9.782491 9.933176 10.713789 9.321769 1.093400 1.768982 1.780595 0.000000 5.294111 5.702384 4.743138 7.050044 5.431344 7.527257 7.857128 6.832256 5.121932 8.608543 6.382438 6.565914 7.578957 7.836488 5.924908 8.686499 7.741391 8.827977 8.208619 9.598778 3.863631 3.405054 3.377708 2.149102 4.295055 2.159888 1.085710 2.487605 2.471049 10.196079 10.295026 10.540368 10.964693 0.000000 5.293892 3.863507 3.377698 3.405026 2.159896 2.149107 4.295121 1.085724 2.487529 2.471153 6.383180 7.582037 6.565973 8.691186 7.741878 7.840437 5.919637 8.835417 9.602879 8.210514 5.702348 7.050065 4.743171 7.527200 7.857458 5.431354 6.832224 5.121859 8.608491 10.225318 10.874376 10.741362 10.319400 7.515862 0.000000 0.5285961 0.2558522 0.1766207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 545 545 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -770.821380563608 -770.950718568220 -0.129338004612 -771.139378792461 -0.188660224240 -771.172224750839 -0.032845958378 -771.193492725222 -0.021267974383 -771.193815179749 -0.000322454527 -771.193865616898 -0.000050437149 -771.193867654006 -0.000002037108 -771.193867965862 -0.000000311856 -771.193868019245 -0.000000053384 -771.193868022131 -0.000000002885 -771.193868022314 -0.000000000183 -771.193868022381 -0.000000000066 -771.193868022388 -0.000000000008 -771.193868022 14 7.674730651085e+02 -4.480345729461e+03 1.586257501851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1190300 IEndB= 1190300 NGot= 5502926848 MDV= 5502302767 LenX= 5502302767 LenY= 5501999717 Requested convergence on RMS density matrix=1.00D-08 within 512 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. PT2247.400S 2024-07-11T13:10:58.000 -10.24951 -10.24939 -10.24822 -10.24821 -10.24602 -10.24561 -10.24400 -10.24399 -10.23783 -10.23782 -10.23231 -10.23231 -10.23118 -10.23109 -10.20762 -0.96888 -0.92654 -0.91157 -0.87783 -0.84800 -0.82292 -0.81590 -0.80688 -0.78186 -0.76807 -0.72649 -0.69448 -0.67535 -0.65983 -0.65336 -0.63627 -0.62563 -0.58456 -0.56161 -0.56099 -0.53164 -0.52967 -0.51592 -0.50775 -0.50165 -0.49511 -0.48456 -0.48237 -0.48141 -0.47060 -0.46818 -0.46517 -0.43305 -0.42773 -0.42543 -0.41958 -0.41570 -0.40962 -0.40673 -0.39444 -0.39357 -0.36666 -0.34606 -0.31899 -0.31427 -0.30492 -0.28434 -0.19670 -0.09570 -0.08065 -0.07237 -0.06621 -0.03269 -0.02847 -0.01845 -0.01559 -0.01522 -0.00298 -0.00063 0.00204 0.01096 0.01214 0.01655 0.02000 0.02445 0.02723 0.03388 0.03841 0.03953 0.04043 0.04796 0.05221 0.06053 0.06268 0.06562 0.07383 0.07454 0.07684 0.07917 0.08902 0.09028 0.09187 0.09890 0.09919 0.10002 0.10343 0.11037 0.11244 0.11561 0.11792 0.11913 0.12846 0.13026 0.13206 0.13443 0.13696 0.13988 0.14143 0.14358 0.15062 0.15440 0.15790 0.15803 0.16220 0.16418 0.16681 0.16769 0.17059 0.17173 0.17650 0.17963 0.18008 0.18269 0.19015 0.19217 0.19856 0.20147 0.20463 0.20651 0.20841 0.21082 0.21187 0.21404 0.21555 0.21566 0.22233 0.22406 0.22766 0.23289 0.23467 0.23657 0.24262 0.24431 0.24620 0.25102 0.25208 0.25862 0.26199 0.26378 0.26654 0.27091 0.27552 0.28049 0.28437 0.28556 0.29099 0.29524 0.29810 0.30364 0.31238 0.31554 0.32066 0.32601 0.33880 0.34609 0.35439 0.37020 0.37370 0.38610 0.39371 0.41033 0.43035 0.43418 0.45040 0.45698 0.46547 0.46807 0.47978 0.48477 0.48952 0.49318 0.49938 0.50749 0.50891 0.51309 0.51894 0.52377 0.53033 0.53519 0.54141 0.54335 0.54570 0.55050 0.55302 0.56192 0.56426 0.56766 0.57456 0.57876 0.58338 0.59261 0.59988 0.60151 0.60946 0.61320 0.61761 0.62252 0.62553 0.62983 0.63301 0.64169 0.64940 0.65095 0.65610 0.66047 0.67080 0.67287 0.67533 0.68292 0.68367 0.68519 0.68973 0.69575 0.70179 0.71224 0.71373 0.72732 0.73662 0.73931 0.74183 0.76225 0.76896 0.77629 0.77673 0.77868 0.78719 0.79255 0.80603 0.80709 0.82074 0.83010 0.83564 0.83822 0.85533 0.86222 0.86457 0.86537 0.87932 0.89079 0.89687 0.89959 0.90429 0.90790 0.91844 0.92386 0.93241 0.93958 0.94297 0.95851 0.96285 0.96992 0.97145 0.97327 0.99655 0.99874 0.99957 1.01530 1.01873 1.02326 1.04741 1.05049 1.05816 1.07291 1.07481 1.07689 1.09701 1.09926 1.11410 1.13153 1.17432 1.19180 1.20260 1.21925 1.26367 1.26797 1.28411 1.29235 1.30876 1.32620 1.35784 1.38670 1.39628 1.40573 1.41037 1.43088 1.43759 1.44568 1.45704 1.46295 1.46675 1.47507 1.48502 1.49139 1.49425 1.50897 1.51687 1.51838 1.52014 1.52219 1.53166 1.54047 1.55669 1.56362 1.57605 1.58094 1.59000 1.59835 1.62492 1.62695 1.63172 1.64290 1.65947 1.66549 1.66926 1.67944 1.68115 1.69651 1.69813 1.70739 1.71513 1.72564 1.73852 1.74012 1.76310 1.77604 1.78408 1.78810 1.80071 1.80686 1.81222 1.82045 1.83632 1.84208 1.85094 1.85402 1.86708 1.87758 1.87865 1.89409 1.90038 1.90296 1.91230 1.91524 1.91677 1.92364 1.93244 1.94481 1.95655 1.96400 1.97545 2.00554 2.01987 2.02271 2.02960 2.03526 2.05604 2.07088 2.07771 2.08559 2.09303 2.12716 2.14209 2.15547 2.18206 2.19534 2.20366 2.21022 2.26533 2.27080 2.28776 2.30731 2.30965 2.32659 2.35602 2.36351 2.36531 2.37739 2.38165 2.39010 2.39433 2.40328 2.41125 2.41919 2.47404 2.47542 2.51254 2.53325 2.54504 2.56896 2.57294 2.59040 2.59146 2.59629 2.62321 2.63455 2.63779 2.65289 2.65968 2.66377 2.67358 2.68561 2.69228 2.69538 2.70185 2.70579 2.71753 2.72221 2.72699 2.73764 2.73818 2.74517 2.75490 2.76921 2.77414 2.78665 2.78872 2.79015 2.79777 2.80269 2.81035 2.82530 2.82992 2.84261 2.86525 2.86808 2.88539 2.89437 2.89952 2.91163 2.92428 2.95125 2.96253 2.97999 3.01693 3.04277 3.04635 3.05866 3.13657 3.14005 3.16222 3.18670 3.19274 3.20587 3.23442 3.28814 3.31017 3.31962 3.34975 3.35283 3.37729 3.42970 3.46754 3.47123 3.47564 3.51840 3.53852 3.56106 3.58038 3.59947 3.63301 3.65154 3.73464 3.75984 3.79091 3.86646 3.94713 3.97662 3.97883 3.99983 4.03126 4.08056 4.10345 4.14284 4.19573 4.27105 4.39479 4.50311 4.68635 4.76568 4.77757 4.80267 23.42542 23.63095 23.66530 23.82294 23.86466 23.87303 23.87341 23.88985 23.90263 23.92098 23.92850 23.96782 23.99567 24.00103 24.03843 24.05162 24.05557 24.11122 24.12165 24.12198 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 C C C C C C H C H H C C C C H C H C H H C C C C H C C H H C H H H H H 0.969880 0.618103 0.282060 -0.406474 -0.254758 -0.395738 0.177861 -0.379525 0.158646 0.166503 0.907229 -0.616152 -0.667365 -0.451777 0.172309 -0.527301 0.172361 0.445385 0.159274 0.158120 0.595462 -0.407164 0.258604 -0.391899 0.177815 -0.259944 -0.380859 0.158573 0.166468 -0.485667 0.199530 0.169178 0.164137 0.173534 0.173589 1.00000 0.0463 0.0651 0.4481 0.4552 -117.2242 -77.0463 -51.1166 -2.0605 0.1831 0.4351 -35.4285 4.7494 30.6791 -2.0605 0.1831 0.4351 -0.5377 -0.1705 57.8529 0.6280 0.6416 17.8695 1.7287 2.0291 -51.2827 -18.7133 -240.7336 -2066.5680 -3967.6144 -21.8010 -3.0898 24.4648 -3.4699 5.9761 13.0654 -504.9127 -955.7625 -1059.3442 3.4333 2.8792 -29.2790 GINC-KIMIK2193 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-771.193868 RMSD=6.598e-09 Dipole=0.0177256,0.0255656,0.1793583 Quadrupole=-26.3401927,3.5310585,22.8091342,-1.5319318,0.1361188,0.3235046 PG=C01 [X(C20H15)] 0 -0.005293 -0.00355 -0.093626 0 -0.028411 -1.170665 -0.958874 0 -0.021407 -0.731856 -2.31348 0 -0.160244 -2.531477 -0.655524 0 -0.088015 -1.639463 -3.349252 0 -0.212491 -3.4523 -1.708795 0 -0.243593 -2.875887 0.368794 0 -0.170376 -3.013244 -3.032746 0 -0.090024 -1.315724 -4.385139 0 -0.30239 -4.511446 -1.492765 0 -0.007857 -0.008806 1.336786 0 -0.706245 0.988453 2.06943 0 0.688949 -1.01039 2.063557 0 -0.716732 0.966451 3.451894 0 -1.300621 1.724153 1.539975 0 0.702118 -0.994149 3.44718 0 1.277654 -1.747961 1.530447 0 -0.002774 -0.013268 4.16982 0 -1.289361 1.71294 3.994266 0 1.269675 -1.747245 3.985574 0 0.023411 1.170897 -0.948967 0 0.151783 2.529338 -0.633554 0 0.026789 0.743314 -2.307172 0 0.211549 3.458731 -1.678859 0 0.226317 2.865773 0.394144 0 0.100862 1.659399 -3.334986 0 0.180002 3.030547 -3.00667 0 0.110813 1.344078 -4.373439 0 0.298821 4.516156 -1.453554 0 0.024622 0.009581 5.671579 0 0.766878 0.740153 6.020895 0 -0.943357 0.312528 6.083188 0 0.297784 -0.964215 6.087063 0 0.237917 3.762804 -3.806177 0 -0.222614 -3.738865 -3.838687