Gaussian 09 15-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (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=methylbutanoate) nosymm scf=maxcyc=512 396.3117999999998 1 1 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.17,.0031,1.1709;-.1905,-1.2388,.4564;.353,-1.3709,-.8542;-.751,-2.4179,1.0252;.3367,-2.563,-1.5368;.858,-.5223,-1.3033;-.7942,-3.6104,.3431;-1.2193,-2.3612,2.0017;-.2441,-3.7378,-.9685;.8285,-2.6066,-2.4999;-1.3021,-4.4458,.8068;-.1226,-.015,2.6374;-.8855,.896,3.4;.6824,-.9469,3.3272;-.85,.864,4.788;-1.5351,1.6018,2.8922;.728,-.9556,4.7157;1.2951,-1.642,2.7623;-.0379,-.0547,5.4725;-1.4659,1.5577,5.3542;1.3696,-1.67,5.2246;-.1971,1.2626,.4869;.3973,2.4303,1.0465;-.8356,1.4263,-.7748;.3877,3.6399,.3953;.9257,2.3527,1.9904;-.8728,2.6374,-1.425;-1.3752,.5893,-1.2051;-.2446,3.7957,-.8756;-1.4423,2.7081,-2.3423;-.6895,-6.1867,-1.0207;-.1455,-5.0364,-3.0983;.1976,-7.3392,-1.5028;-1.7376,-6.3834,-1.2862;-.6083,-6.1287,.0642;.7291,-6.2278,-3.4847;-1.156,-5.1845,-3.5051;.2603,-4.1254,-3.5327;-.1991,-8.2868,-1.1289;1.2178,-7.2019,-1.1096;.7214,-6.3579,-4.5701;1.7652,-6.0524,-3.1537;-.2516,-4.9268,-1.6357;.2242,-7.4307,-2.9196;-.2402,4.9889,-1.5374;-.7694,5.1415,-2.899;-.0664,6.2841,-.8614;.0717,6.1572,-3.6782;-1.8159,5.4748,-2.8554;-.7261,4.1909,-3.4299;.7534,7.2382,-1.7276;-1.0611,6.7188,-.6874;.4194,6.1603,.1039;-.3931,6.3477,-4.6491;1.0802,5.7447,-3.8426;.1543,7.405,-3.0057;.7876,8.2257,-1.2601;1.7821,6.8574,-1.8315;.9126,4.4687,.852;.0289,-.0537,6.9782;.7831,.6634,7.3286;-.9284,.2399,7.4206;.306,-1.0375,7.3693; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31540.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=methyl 1/38=1/1 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=2201,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 12 12 1 1 12 1 1 1 1 1 1 14 16 14 12 12 12 1 1 12 1 1 1 1 16 1 1 1 12 1 1 1 12.0000000 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 0 0 1 1 0 1 1 1 1 1 1 2 0 2 0 0 0 1 1 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 63 1.00e+00 60 T 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= 890 RedAO= T EigKep= 1.02D-06 NBF= 890 NBsUse= 881 1.00D-06 EigRej= 8.95D-07 NBFU= 881 Grimme-D3 -0.0654360682 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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 0 396.3117999999998 AuxInfo=1/0/N:60,15,17,13,14,3,4,23,24,5,7,25,27,31,32,46,47,33,36,48,51,19,12,2,22,9,29,1,43,45,44,56/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15,16,17)(18,19,20,21)(24,25)(26,27)(29,30)(31,32)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:63nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCCCHHCHHHHHHNONCCCHHCHHHHOHHHCHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s1;s22;s22;s23;s23;s24;s24;s25s27;s27;;;s31;s31;s31;s32;s32;s32;s33;s33;s36;s36;s9s31s32;s33s36;s29;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48s51;s51;s51;s25;s19;s60;s60;s60;/rC:-.17,.0031,1.1709;-.1906,-1.2388,.4564;.353,-1.3709,-.8542;-.751,-2.4179,1.0252;.3367,-2.563,-1.5368;.858,-.5223,-1.3033;-.7942,-3.6104,.3431;-1.2193,-2.3612,2.0017;-.2441,-3.7377,-.9685;.8285,-2.6066,-2.4999;-1.3021,-4.4458,.8068;-.1226,-.015,2.6374;-.8855,.896,3.4;.6824,-.9469,3.3272;-.85,.864,4.788;-1.5351,1.6018,2.8922;.728,-.9556,4.7157;1.2951,-1.642,2.7623;-.0379,-.0547,5.4725;-1.4659,1.5577,5.3542;1.3696,-1.67,5.2246;-.1971,1.2626,.4869;.3973,2.4303,1.0465;-.8356,1.4263,-.7748;.3877,3.6399,.3953;.9257,2.3527,1.9904;-.8728,2.6374,-1.425;-1.3752,.5893,-1.2051;-.2446,3.7957,-.8756;-1.4423,2.7081,-2.3423;-.6895,-6.1867,-1.0207;-.1455,-5.0364,-3.0983;.1976,-7.3392,-1.5027;-1.7376,-6.3834,-1.2862;-.6083,-6.1287,.0642;.7291,-6.2278,-3.4847;-1.156,-5.1845,-3.5051;.2603,-4.1254,-3.5327;-.1991,-8.2868,-1.1289;1.2178,-7.2019,-1.1096;.7214,-6.3579,-4.5701;1.7652,-6.0524,-3.1537;-.2516,-4.9268,-1.6357;.2242,-7.4307,-2.9196;-.2402,4.9889,-1.5374;-.7694,5.1415,-2.899;-.0664,6.2841,-.8614;.0717,6.1572,-3.6782;-1.8159,5.4748,-2.8554;-.7261,4.1909,-3.4299;.7534,7.2382,-1.7276;-1.061,6.7188,-.6874;.4194,6.1603,.1039;-.3931,6.3477,-4.6491;1.0802,5.7447,-3.8426;.1543,7.405,-3.0057;.7876,8.2257,-1.2601;1.7821,6.8574,-1.8315;.9126,4.4687,.852;.0289,-.0537,6.9782;.7831,.6634,7.3286;-.9284,.24,7.4206;.306,-1.0375,7.3693; 0.1459930 0.0620710 0.0446083 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= 863 866 867 868 871 MxSgAt= 63 MxSgA2= 63. 1 Closed 1 1 1 -1345.18827382421 -1345.47471052710 -0.286436702889 -1345.76125983616 -0.286549309062 -1345.59502702830 0.166232807854 -1345.81120649912 -0.216179470814 -1345.82317292587 -0.011966426753 -1345.82380068972 -0.000627763845 -1345.82381452444 -0.000013834720 -1345.82381644053 -0.000001916089 -1345.82381653482 -0.000000094298 -1345.82381655085 -0.000000016028 -1345.82381655227 -0.000000001413 -1345.82381655247 -0.000000000209 -1345.82381655239 0.000000000080 -1345.82381655269 -0.000000000291 -1345.82381655249 0.000000000195 -1345.82381655263 -0.000000000144 -1345.82381655256 0.000000000075 -1345.82381655 18 1.339584764663e+03 -9.014103852065e+03 3.373500798272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2829516 IEndB= 2829516 NGot= 2952790016 MDV= 2951074675 LenX= 2951074675 LenY= 2950223669 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. PT13035S 2024-05-15T10:40:27.000 -10.27243 -10.25689 -10.24519 -10.24517 -10.24486 -10.24455 -10.23759 -10.23703 -10.23695 -10.23672 -10.22246 -10.22227 -10.22216 -10.22115 -10.22092 -10.22087 -10.22042 -10.21984 -10.21265 -10.21257 -10.21110 -10.21050 -10.21037 -10.21030 -10.20346 -10.20338 -10.18816 -1.07366 -1.07361 -0.99739 -0.99674 -0.91820 -0.89133 -0.88948 -0.84708 -0.81277 -0.81242 -0.80430 -0.80079 -0.79051 -0.78896 -0.78087 -0.76216 -0.72918 -0.72026 -0.69922 -0.69863 -0.68216 -0.65570 -0.64814 -0.64122 -0.63556 -0.63167 -0.61018 -0.60450 -0.59670 -0.57935 -0.57609 -0.54873 -0.54266 -0.52090 -0.51990 -0.50976 -0.50972 -0.50781 -0.50723 -0.49929 -0.49617 -0.49404 -0.49077 -0.48166 -0.47975 -0.47203 -0.47156 -0.46720 -0.46660 -0.46536 -0.45923 -0.45431 -0.45138 -0.44399 -0.42879 -0.42874 -0.42612 -0.41750 -0.41342 -0.41294 -0.40799 -0.40548 -0.40404 -0.39228 -0.39202 -0.39069 -0.38255 -0.37430 -0.37008 -0.36843 -0.35897 -0.34949 -0.34598 -0.33769 -0.30446 -0.30216 -0.29792 -0.29414 -0.28849 -0.28784 -0.25579 -0.23259 -0.13921 -0.06169 -0.05392 -0.05060 -0.04125 -0.03704 -0.02123 -0.01076 -0.00818 -0.00212 0.00146 0.00372 0.00485 0.00585 0.00820 0.01164 0.01285 0.01506 0.01991 0.02012 0.02296 0.02604 0.03024 0.03214 0.03773 0.03841 0.04098 0.04224 0.04481 0.04657 0.04773 0.05036 0.05548 0.06013 0.06204 0.06246 0.06480 0.06742 0.06995 0.07059 0.07351 0.07500 0.08050 0.08194 0.08357 0.08727 0.08959 0.09263 0.09485 0.09632 0.09745 0.09947 0.10376 0.10644 0.10881 0.10975 0.11175 0.11359 0.11514 0.11792 0.11952 0.12498 0.12665 0.12741 0.13103 0.13392 0.13692 0.14004 0.14085 0.14360 0.14410 0.14605 0.14746 0.15075 0.15155 0.15348 0.15468 0.15601 0.15679 0.15821 0.16317 0.16554 0.16658 0.16949 0.17029 0.17215 0.17687 0.17866 0.17896 0.18085 0.18303 0.18408 0.18610 0.18809 0.18861 0.18957 0.19120 0.19382 0.19519 0.19727 0.19992 0.20106 0.20297 0.20577 0.20724 0.20926 0.20973 0.21132 0.21249 0.21263 0.21412 0.21591 0.21752 0.22096 0.22425 0.22512 0.22625 0.22784 0.22893 0.23139 0.23278 0.23430 0.23576 0.23880 0.24002 0.24104 0.24312 0.24586 0.24689 0.24763 0.25109 0.25193 0.25500 0.25638 0.26003 0.26087 0.26228 0.26487 0.26639 0.27094 0.27233 0.27559 0.27735 0.27841 0.28151 0.28469 0.28595 0.28941 0.29421 0.29569 0.29619 0.29933 0.30067 0.30351 0.30500 0.30866 0.31240 0.31381 0.31592 0.31793 0.32080 0.32216 0.32361 0.32793 0.32972 0.33106 0.33327 0.33584 0.33681 0.33922 0.34188 0.34263 0.34527 0.34762 0.35150 0.35242 0.35691 0.36160 0.36276 0.37084 0.37883 0.38516 0.38633 0.39634 0.39983 0.40232 0.41299 0.41407 0.42328 0.43111 0.43212 0.44946 0.45560 0.45743 0.46650 0.47539 0.47855 0.47918 0.48479 0.48603 0.49115 0.49359 0.49875 0.50115 0.50502 0.50683 0.51014 0.51417 0.51767 0.51916 0.52067 0.53245 0.53629 0.53844 0.54163 0.54822 0.55549 0.55839 0.56406 0.56624 0.56678 0.57151 0.57595 0.57917 0.58075 0.58566 0.58958 0.59254 0.59961 0.60553 0.60826 0.60958 0.61402 0.61904 0.62232 0.62387 0.62725 0.63004 0.63331 0.63510 0.63803 0.64022 0.64320 0.64751 0.65270 0.65511 0.66005 0.66332 0.66512 0.66782 0.67184 0.67318 0.67369 0.67728 0.68418 0.68609 0.68764 0.69021 0.69106 0.69369 0.69512 0.69731 0.70052 0.70352 0.70783 0.70938 0.71103 0.71537 0.71777 0.72038 0.72293 0.72637 0.72844 0.73130 0.73479 0.73712 0.73902 0.74097 0.74582 0.74774 0.75067 0.75501 0.75915 0.76257 0.76700 0.77027 0.77544 0.78057 0.78241 0.79156 0.79266 0.81096 0.81355 0.81877 0.83269 0.83608 0.84260 0.85299 0.85470 0.85912 0.86535 0.86779 0.87458 0.87841 0.88197 0.89006 0.89391 0.89604 0.90164 0.90317 0.90546 0.90855 0.91514 0.92110 0.92412 0.92649 0.93496 0.94157 0.95136 0.95711 0.96558 0.97217 0.97729 0.98213 0.98782 0.98830 0.99111 0.99983 1.00644 1.01084 1.01286 1.01328 1.01532 1.02363 1.02491 1.03815 1.04321 1.04627 1.04822 1.06640 1.06693 1.07272 1.08713 1.09114 1.09664 1.09956 1.10377 1.10854 1.11929 1.12259 1.12564 1.13134 1.14631 1.16010 1.16854 1.17300 1.18149 1.18788 1.19589 1.20299 1.21129 1.22279 1.22643 1.25897 1.26218 1.27207 1.28993 1.29994 1.30904 1.31200 1.31626 1.31804 1.32718 1.32924 1.34134 1.34576 1.35158 1.35495 1.36408 1.37229 1.38013 1.39632 1.41565 1.42604 1.42984 1.43305 1.44616 1.45283 1.46074 1.46598 1.47483 1.48373 1.48954 1.49262 1.49476 1.49698 1.50295 1.50348 1.50735 1.51202 1.51614 1.52472 1.52623 1.53427 1.53537 1.53715 1.54191 1.54512 1.54769 1.55363 1.55717 1.55966 1.56581 1.56616 1.56880 1.57045 1.57553 1.57764 1.58155 1.58522 1.58984 1.59595 1.59803 1.60508 1.60844 1.61053 1.61213 1.61467 1.62033 1.62412 1.63389 1.63886 1.64537 1.64845 1.65346 1.65674 1.67026 1.67616 1.68179 1.68351 1.69069 1.69113 1.69345 1.70083 1.70598 1.70672 1.71391 1.71691 1.72405 1.72820 1.73052 1.73918 1.74749 1.76142 1.76248 1.76394 1.77448 1.78224 1.79003 1.79237 1.79414 1.80057 1.80308 1.81025 1.81575 1.82217 1.82947 1.83541 1.84346 1.85523 1.85882 1.86436 1.87247 1.87565 1.88181 1.88504 1.89157 1.89634 1.90066 1.90448 1.90553 1.90933 1.91108 1.93032 1.93065 1.93612 1.94522 1.95919 1.96531 1.96963 1.97398 1.98202 1.98637 1.98946 1.99757 2.00330 2.01228 2.02063 2.02462 2.03241 2.03644 2.04137 2.04688 2.05570 2.05867 2.06120 2.06264 2.06766 2.07091 2.08407 2.08711 2.08852 2.10199 2.10841 2.11719 2.12228 2.13102 2.14431 2.15678 2.16972 2.18437 2.19218 2.19576 2.19967 2.20406 2.20918 2.21147 2.21447 2.24248 2.25105 2.26025 2.26872 2.27176 2.28204 2.28555 2.29010 2.29802 2.30583 2.31951 2.33339 2.35537 2.36422 2.36888 2.37047 2.39645 2.39848 2.40422 2.40694 2.41020 2.41946 2.42004 2.42854 2.42938 2.43429 2.43795 2.44351 2.47002 2.47728 2.48723 2.48865 2.49410 2.50290 2.50967 2.51589 2.53387 2.54134 2.54327 2.55533 2.56274 2.57360 2.57704 2.57941 2.58958 2.59341 2.59582 2.59829 2.62050 2.62356 2.62751 2.65244 2.65248 2.66998 2.67197 2.67682 2.67861 2.68648 2.69644 2.69900 2.70120 2.70189 2.70462 2.70816 2.71970 2.72852 2.73128 2.73647 2.74290 2.75066 2.75609 2.76312 2.77152 2.77527 2.78554 2.79054 2.79234 2.79904 2.80802 2.81603 2.81836 2.82188 2.83445 2.83622 2.84333 2.84646 2.85511 2.85698 2.86530 2.87544 2.88018 2.88614 2.89697 2.90315 2.90757 2.91030 2.91423 2.91637 2.92018 2.92436 2.92643 2.93031 2.93583 2.93781 2.94017 2.94938 2.95554 2.95956 2.96656 2.97790 2.98155 2.99692 2.99895 3.00478 3.01562 3.04105 3.05495 3.06982 3.08078 3.08448 3.10464 3.14720 3.14741 3.16243 3.16267 3.17995 3.18727 3.19428 3.19833 3.20678 3.22616 3.24263 3.24710 3.30734 3.31191 3.31837 3.32231 3.35368 3.35947 3.36590 3.39208 3.39373 3.41993 3.46346 3.50007 3.51002 3.51344 3.52101 3.52238 3.53854 3.53904 3.55940 3.59479 3.59758 3.62694 3.65660 3.68089 3.70593 3.70773 3.76103 3.76183 3.77254 3.77377 3.78142 3.80488 3.80557 3.80591 3.81907 3.81996 3.90356 3.94892 3.95084 3.96660 3.97623 3.98434 3.99871 4.00521 4.04468 4.04529 4.05821 4.06028 4.12107 4.12577 4.13438 4.13806 4.14591 4.15051 4.16473 4.17975 4.27362 4.27435 4.29212 4.49008 4.52478 4.78835 4.80639 4.81757 4.81949 4.82197 5.07205 5.08324 5.08385 5.08671 5.37381 5.37500 5.63895 5.63953 23.52621 23.67557 23.68567 23.79301 23.79371 23.84346 23.85014 23.87087 23.87583 23.87701 23.87851 23.88139 23.90445 23.90667 23.90742 23.91631 23.92202 23.92474 23.94037 23.97362 23.97723 24.01397 24.07749 24.10455 24.10560 24.14826 24.15685 24.15979 35.55610 35.55714 49.89643 49.89707 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 0.862984 0.749371 -0.647874 -0.510698 -0.133348 0.174089 -0.059412 0.170918 -0.388668 0.138107 0.146108 0.645685 -0.218509 -0.226308 -0.816828 0.159173 -0.889385 0.158934 0.736186 0.146383 0.145797 0.911109 -0.582332 -0.615611 -0.044762 0.170100 -0.284435 0.174795 -0.370194 0.145679 -0.099518 -0.166487 -0.323166 0.187132 0.168917 -0.243436 0.185908 0.170742 0.183123 0.154608 0.179727 0.151885 0.188956 -0.196158 0.181720 -0.080774 -0.159982 -0.343895 0.187365 0.168494 -0.247611 0.185648 0.171406 0.182999 0.154478 -0.195213 0.180002 0.151864 0.138495 -0.563570 0.185538 0.157679 0.156072 1.00000 -0.4885 -0.0414 0.8245 0.9592 -184.4178 -116.1550 -134.5275 1.4378 0.8036 0.2894 -39.3843 28.8784 10.5059 1.4378 0.8036 0.2894 54.4887 -5.3350 99.3376 20.6532 1.5747 -17.0083 17.8459 0.5941 60.4639 12.0908 -643.7425 -20306.1075 -7413.4529 2.6878 41.7802 319.1771 15.8231 52.1649 39.1074 -3414.8208 -1582.6322 -5115.7798 6.3130 13.7442 -150.4573 GINC-KIMIK2093 EGARCIAP 2024-05-15T00:00:00.000 0 Single point 1 1 Version=EM64L-G09RevD.01 HF=-1345.8238166 RMSD=8.453e-09 Dipole=-0.0166675,-0.0183895,0.3278513 Quadrupole=-29.2812865,21.470371,7.8109155,1.0689495,0.5974531,0.2151934 PG=C01 [X(C28H31N2O2)] 0 -0.170023 0.00305 1.170917 0 -0.190552 -1.238785 0.456385 0 0.35303 -1.37088 -0.854203 0 -0.750972 -2.417911 1.025156 0 0.336734 -2.563026 -1.536768 0 0.857969 -0.522322 -1.303298 0 -0.794238 -3.610439 0.343124 0 -1.219321 -2.3612 2.001704 0 -0.244142 -3.737745 -0.968521 0 0.828474 -2.606614 -2.499866 0 -1.302128 -4.44578 0.806809 0 -0.122601 -0.015001 2.637364 0 -0.88554 0.895966 3.399959 0 0.682426 -0.946864 3.327177 0 -0.850001 0.864028 4.787987 0 -1.535057 1.601792 2.892243 0 0.72797 -0.955557 4.715748 0 1.29511 -1.642035 2.762303 0 -0.037854 -0.054723 5.472499 0 -1.465854 1.557685 5.354238 0 1.369581 -1.669975 5.224604 0 -0.197101 1.262638 0.486911 0 0.397322 2.430294 1.046488 0 -0.835603 1.426279 -0.774806 0 0.387694 3.639871 0.395276 0 0.92569 2.352673 1.990441 0 -0.872758 2.637356 -1.425035 0 -1.37522 0.589326 -1.205111 0 -0.244593 3.795712 -0.875637 0 -1.442287 2.708071 -2.342297 0 -0.689533 -6.186672 -1.020677 0 -0.145477 -5.036366 -3.098301 0 0.197648 -7.339159 -1.502748 0 -1.73756 -6.383412 -1.286228 0 -0.60835 -6.128686 0.064173 0 0.729114 -6.227826 -3.484725 0 -1.155982 -5.184501 -3.505082 0 0.260318 -4.125399 -3.532673 0 -0.199081 -8.286812 -1.128935 0 1.217795 -7.201888 -1.109623 0 0.721406 -6.357876 -4.570114 0 1.765242 -6.052391 -3.153732 0 -0.251602 -4.926772 -1.635663 0 0.224208 -7.430671 -2.919612 0 -0.2402 4.988942 -1.537403 0 -0.769433 5.141506 -2.898989 0 -0.066396 6.284072 -0.861413 0 0.071734 6.15724 -3.678162 0 -1.815887 5.474829 -2.855393 0 -0.726142 4.190917 -3.429932 0 0.753415 7.238177 -1.727607 0 -1.061046 6.718828 -0.687359 0 0.419416 6.160284 0.103911 0 -0.393056 6.347739 -4.649145 0 1.080201 5.744741 -3.842591 0 0.154313 7.405018 -3.005694 0 0.787619 8.225721 -1.260059 0 1.78211 6.857441 -1.831514 0 0.912623 4.468719 0.851971 0 0.028857 -0.053693 6.978189 0 0.783051 0.663364 7.328559 0 -0.928442 0.239951 7.420569 0 0.305959 -1.03753 7.36927