Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 60 (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=512 362.27239999999983 0 1 AuxInfo=1/0/N:46,23,24,29,39,41,37,38,13,14,3,4,15,17,5,7,33,43,36,12,2,19,9,1,22,60,32;50,54/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3;/rA:60nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHCHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;;s29;s29;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;;s50;s50;s50;s50;s54;s1;s23;s24;s29;s9s29;/rC:-.5295,-.3891,-1.0843;-1.9373,-.5234,-.5271;-2.9928,.1078,-1.2074;-2.2224,-1.1577,.6848;-4.2857,.0879,-.7033;-2.7868,.6493,-2.1271;-3.5184,-1.1905,1.2068;-1.4238,-1.6449,1.2359;-4.5601,-.5678,.5078;-5.1026,.5736,-1.2281;-3.6988,-1.6974,2.1475;.4467,-1.5079,-.7448;1.7987,-1.24,-.5015;.0545,-2.8524,-.7618;2.7165,-2.2577,-.258;2.1425,-.2104,-.4992;.9588,-3.8843,-.5302;-.9844,-3.1064,-.954;2.3247,-3.6166,-.274;3.7457,-1.9844,-.0589;.5918,-4.9034,-.5468;3.239,-4.6402,-.0609;4.5631,-4.3079,.4435;2.7463,-5.9918,.1606;4.5303,-3.7948,1.418;5.1006,-3.6631,-.2613;2.0824,-6.0644,1.0369;2.1952,-6.3566,-.7138;-6.2012,-1.183,2.1382;-5.9801,-2.2574,2.1015;-5.6723,-.7334,2.9883;.0356,.91,-.7596;.0396,1.2679,.6384;-.9834,1.5086,.9527;.3863,.4181,1.2374;.9562,2.4501,.7993;2.2186,2.3104,1.3834;.5693,3.7132,.3291;3.0739,3.4079,1.503;2.5375,1.3354,1.7451;1.4284,4.8039,.4434;-.3983,3.831,-.1522;2.6931,4.6724,1.038;4.0517,3.2786,1.9617;1.1139,5.7752,.0677;3.6028,5.8687,1.1915;3.5382,6.5346,.3239;3.3287,6.4614,2.0743;4.6481,5.5659,1.3122;-.3724,3.3206,-3.1401;-.8567,4.0674,-3.7776;.4506,3.8111,-2.5982;.0605,2.5442,-3.7901;-1.3585,2.8009,-2.2588;-.903,2.1401,-1.6953;-.6105,-.3247,-2.1767;5.1439,-5.2248,.5571;3.5945,-6.6609,.3156;-7.2755,-1.0388,2.2634;-5.8615,-.5394,.9134; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-214848.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 1 14 12 12 1 1 1 1 12 1 1 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 12 1 1 1 16 1 1 1 1 1 16 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 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 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 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 1 2 0 0 1 1 1 1 0 1 1 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 1 1 0 1 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 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 60 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= 824 RedAO= T EigKep= 1.32D-06 NBF= 824 NBsUse= 817 1.00D-06 EigRej= 9.17D-07 NBFU= 817 Grimme-D3 -0.0637925955 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 0 362.27239999999983 AuxInfo=1/0/N:46,23,24,29,39,41,37,38,13,14,3,4,15,17,5,7,33,43,36,12,2,19,9,1,22,60,32;50,54/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3;/rA:60nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHCHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s22;s22;s23;s23;s24;s24;;s29;s29;s1;s32;s33;s33;s33;s36;s36;s37;s37;s38;s38;s39s41;s39;s41;s43;s46;s46;s46;;s50;s50;s50;s50;s54;s1;s23;s24;s29;s9s29;/rC:-.5295,-.3891,-1.0843;-1.9373,-.5234,-.5271;-2.9928,.1078,-1.2074;-2.2223,-1.1577,.6848;-4.2857,.0879,-.7033;-2.7868,.6493,-2.1271;-3.5184,-1.1905,1.2068;-1.4238,-1.6449,1.2359;-4.5601,-.5678,.5078;-5.1026,.5736,-1.2281;-3.6988,-1.6974,2.1475;.4467,-1.5079,-.7448;1.7987,-1.24,-.5015;.0545,-2.8524,-.7618;2.7165,-2.2577,-.258;2.1425,-.2104,-.4992;.9588,-3.8843,-.5302;-.9844,-3.1064,-.954;2.3247,-3.6166,-.274;3.7457,-1.9844,-.0589;.5919,-4.9034,-.5468;3.239,-4.6401,-.0609;4.5631,-4.3078,.4435;2.7463,-5.9918,.1606;4.5303,-3.7948,1.418;5.1006,-3.6632,-.2613;2.0824,-6.0644,1.0369;2.1952,-6.3566,-.7139;-6.2012,-1.183,2.1382;-5.9801,-2.2574,2.1015;-5.6723,-.7334,2.9883;.0356,.91,-.7596;.0396,1.2679,.6384;-.9834,1.5086,.9527;.3863,.4181,1.2374;.9562,2.4501,.7993;2.2186,2.3104,1.3834;.5693,3.7132,.3291;3.0739,3.4079,1.503;2.5376,1.3354,1.7451;1.4284,4.8039,.4434;-.3983,3.831,-.1522;2.6931,4.6724,1.038;4.0517,3.2786,1.9617;1.1139,5.7752,.0677;3.6028,5.8687,1.1915;3.5382,6.5346,.3239;3.3287,6.4614,2.0743;4.6481,5.5659,1.3122;-.3724,3.3206,-3.1401;-.8567,4.0674,-3.7776;.4506,3.8111,-2.5982;.0605,2.5442,-3.7901;-1.3585,2.8009,-2.2588;-.903,2.1401,-1.6953;-.6105,-.3247,-2.1767;5.1439,-5.2248,.5571;3.5944,-6.6609,.3156;-7.2755,-1.0388,2.2634;-5.8615,-.5394,.9134; 0.1281558 0.1187184 0.0713722 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= 799 799 799 799 800 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 1 1 -1251.41033149682 -1251.73955558562 -0.329224088797 -1252.10715285720 -0.367597271583 -1252.12205827520 -0.014905417999 -1252.12866748364 -0.006609208442 -1252.12895424020 -0.000286756561 -1252.12903675076 -0.000082510553 -1252.12903881128 -0.000002060526 -1252.12903902761 -0.000000216330 -1252.12903904801 -0.000000020401 -1252.12903905138 -0.000000003372 -1252.12903905163 -0.000000000242 -1252.12903905154 0.000000000083 -1252.12903905159 -0.000000000048 -1252.12903905 14 1.246417526443e+03 -8.287359854731e+03 3.102542794140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2474767 IEndB= 2474767 NGot= 5502926848 MDV= 5501443712 LenX= 5501443712 LenY= 5500715250 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. PT5290.100S 2024-07-12T09:25:22.000 -10.23896 -10.22578 -10.22398 -10.21716 -10.20206 -10.20009 -10.20002 -10.18831 -10.18402 -10.18316 -10.18174 -10.18034 -10.18033 -10.17927 -10.17656 -10.17617 -10.17603 -10.17559 -10.17532 -10.17506 -10.17320 -10.17068 -10.16983 -10.16866 -1.07631 -1.04590 -1.00655 -0.95180 -0.86810 -0.86332 -0.85073 -0.79896 -0.78002 -0.75941 -0.75480 -0.75218 -0.75030 -0.72750 -0.72221 -0.70871 -0.68197 -0.67188 -0.66031 -0.63450 -0.61919 -0.61559 -0.60686 -0.59050 -0.57992 -0.56959 -0.54202 -0.53247 -0.51868 -0.50732 -0.50215 -0.49490 -0.48443 -0.48114 -0.47983 -0.47465 -0.46679 -0.46404 -0.45451 -0.45239 -0.44987 -0.43420 -0.43185 -0.43149 -0.42487 -0.42280 -0.42215 -0.42042 -0.41989 -0.41748 -0.41287 -0.40732 -0.39701 -0.39516 -0.38677 -0.38519 -0.38179 -0.37364 -0.36842 -0.36306 -0.35883 -0.35029 -0.34355 -0.34278 -0.33791 -0.33549 -0.32979 -0.32077 -0.28773 -0.28208 -0.26990 -0.26431 -0.25983 -0.25665 -0.24980 -0.23096 -0.19914 -0.02678 -0.02430 -0.02056 -0.01459 -0.01060 -0.00614 -0.00117 0.00596 0.00678 0.01662 0.01853 0.02125 0.02420 0.02513 0.03211 0.03450 0.03558 0.03762 0.03889 0.04326 0.04555 0.04845 0.04926 0.05514 0.05680 0.05722 0.06084 0.06387 0.06949 0.07156 0.07533 0.07811 0.07885 0.08242 0.08663 0.08805 0.08970 0.09383 0.09756 0.10227 0.10627 0.10695 0.10756 0.10916 0.11170 0.11382 0.11588 0.11924 0.12414 0.12694 0.12994 0.13181 0.13530 0.13605 0.13751 0.13886 0.13928 0.14592 0.14674 0.14784 0.14974 0.15364 0.15625 0.15705 0.16059 0.16241 0.16515 0.16726 0.16816 0.16991 0.17367 0.17587 0.18008 0.18281 0.18398 0.18601 0.18848 0.19158 0.19240 0.19732 0.19870 0.20138 0.20274 0.20434 0.20668 0.20688 0.20719 0.21006 0.21030 0.21343 0.21640 0.21889 0.21933 0.22026 0.22244 0.22327 0.22721 0.22942 0.23065 0.23192 0.23578 0.23615 0.23736 0.24206 0.24247 0.24637 0.24711 0.24936 0.25266 0.25531 0.25568 0.25917 0.26043 0.26342 0.26613 0.26813 0.26927 0.26983 0.27256 0.27399 0.27797 0.27993 0.28239 0.28532 0.28744 0.28770 0.28921 0.29229 0.29621 0.29792 0.30050 0.30505 0.30819 0.31040 0.31153 0.31210 0.31483 0.31873 0.31993 0.32287 0.32418 0.32886 0.33137 0.33295 0.33844 0.34110 0.34404 0.34506 0.34802 0.35264 0.35485 0.35608 0.36119 0.36220 0.36447 0.36793 0.37170 0.37642 0.38088 0.38746 0.38851 0.39422 0.39626 0.40557 0.41281 0.41910 0.42472 0.42559 0.42991 0.44186 0.44367 0.44658 0.45226 0.45685 0.45898 0.47218 0.47583 0.47719 0.48820 0.49435 0.50217 0.50753 0.51157 0.51425 0.52073 0.52340 0.52768 0.53196 0.54148 0.54236 0.54512 0.55048 0.55366 0.55860 0.56030 0.56690 0.56986 0.57314 0.57698 0.58406 0.58826 0.58855 0.59534 0.59856 0.60914 0.61604 0.61901 0.62209 0.62352 0.62680 0.63200 0.63447 0.63853 0.63941 0.64192 0.64624 0.64785 0.65116 0.65768 0.65931 0.66203 0.66367 0.66636 0.66916 0.67395 0.67747 0.68081 0.68446 0.68560 0.68900 0.69436 0.69616 0.70081 0.70376 0.70752 0.70948 0.71348 0.71748 0.71794 0.72286 0.72566 0.72597 0.73292 0.73750 0.73792 0.74443 0.74641 0.74913 0.75200 0.75638 0.76120 0.76686 0.76737 0.76990 0.77286 0.77962 0.78005 0.78419 0.78852 0.79227 0.80090 0.80704 0.81244 0.81827 0.82396 0.82841 0.83676 0.84402 0.84743 0.85538 0.86621 0.87205 0.87888 0.88574 0.89004 0.89140 0.89517 0.89788 0.90501 0.90993 0.91387 0.91822 0.92261 0.92665 0.93257 0.94210 0.95614 0.95749 0.96272 0.97257 0.97411 0.97580 0.98607 0.99279 1.00031 1.00392 1.01030 1.01248 1.01467 1.02101 1.02498 1.03005 1.03260 1.03875 1.04490 1.04624 1.05040 1.06039 1.06792 1.06883 1.07547 1.07817 1.08318 1.09114 1.09574 1.10194 1.10262 1.11030 1.11429 1.12291 1.13986 1.14252 1.14682 1.16254 1.16675 1.16884 1.17920 1.18588 1.20715 1.21544 1.23047 1.25333 1.26240 1.26999 1.27649 1.28896 1.30006 1.30664 1.32020 1.33836 1.34742 1.34930 1.35583 1.36769 1.37390 1.38775 1.39779 1.40750 1.41822 1.42640 1.43558 1.44100 1.45292 1.46126 1.46561 1.47071 1.47290 1.47792 1.47995 1.49087 1.49499 1.49937 1.50309 1.51426 1.51684 1.52216 1.52851 1.53416 1.53645 1.54151 1.54553 1.54709 1.55176 1.55529 1.55787 1.56018 1.56284 1.56851 1.57378 1.57828 1.58085 1.58160 1.58932 1.59420 1.59690 1.59784 1.60189 1.60599 1.60722 1.61231 1.61990 1.62337 1.63858 1.64380 1.64887 1.65763 1.66008 1.66424 1.66936 1.67883 1.68248 1.69288 1.69617 1.69958 1.70218 1.70433 1.71082 1.71293 1.71550 1.72016 1.72423 1.73161 1.74012 1.74476 1.74490 1.75687 1.76257 1.77425 1.78598 1.79204 1.79362 1.79633 1.80159 1.81136 1.81942 1.82404 1.83502 1.83876 1.84489 1.85053 1.86137 1.86780 1.88098 1.88798 1.89409 1.90229 1.90892 1.91056 1.91750 1.92353 1.92932 1.93399 1.93463 1.93921 1.94976 1.95636 1.96069 1.97048 1.97658 1.98052 1.98915 1.99969 2.00556 2.00774 2.01074 2.02130 2.02181 2.03195 2.03499 2.04322 2.05098 2.06094 2.06709 2.07255 2.07754 2.08470 2.08937 2.09779 2.10832 2.11209 2.11567 2.12448 2.13143 2.14279 2.14970 2.15570 2.16118 2.16946 2.17995 2.18830 2.19349 2.20729 2.22007 2.22784 2.24253 2.24582 2.24885 2.25967 2.27674 2.29479 2.31704 2.32533 2.32908 2.33257 2.34532 2.35457 2.36838 2.39371 2.39490 2.41091 2.41365 2.41857 2.42328 2.43230 2.43427 2.43670 2.43976 2.44608 2.44859 2.45187 2.45323 2.46551 2.48135 2.48926 2.49430 2.50454 2.51215 2.51725 2.52093 2.52712 2.53089 2.54112 2.54871 2.55099 2.55333 2.55955 2.58102 2.59347 2.59999 2.61407 2.61694 2.62945 2.63028 2.63890 2.64099 2.65187 2.65835 2.65973 2.68135 2.68924 2.69369 2.69977 2.70367 2.71594 2.71645 2.72916 2.73052 2.73340 2.74122 2.74171 2.75146 2.75773 2.76526 2.77612 2.77711 2.78027 2.78887 2.79339 2.79972 2.80432 2.81303 2.81817 2.82101 2.83237 2.83846 2.84473 2.84945 2.85460 2.86475 2.87220 2.87585 2.88441 2.89534 2.89992 2.90968 2.92682 2.93181 2.93617 2.94506 2.94946 2.95468 2.95904 2.96269 2.97022 2.97281 2.97649 2.99472 3.00255 3.01429 3.04340 3.04751 3.05682 3.06384 3.07177 3.07901 3.09869 3.10451 3.10969 3.12341 3.13920 3.14723 3.15814 3.17783 3.19393 3.19847 3.21097 3.22118 3.22545 3.24040 3.25050 3.25750 3.27801 3.28913 3.32924 3.35076 3.37491 3.37851 3.38408 3.41486 3.44028 3.46388 3.48440 3.52062 3.52817 3.53490 3.53837 3.57809 3.59411 3.59936 3.63620 3.63892 3.64689 3.67309 3.70641 3.72450 3.75486 3.76284 3.76810 3.78411 3.78982 3.79704 3.80469 3.80599 3.82139 3.82944 3.83602 3.84926 3.94015 3.95591 3.98948 3.99969 4.00307 4.03662 4.05705 4.08337 4.09338 4.10320 4.15864 4.16168 4.16812 4.17248 4.18453 4.21401 4.24216 4.28088 4.31739 4.40460 4.46835 4.84761 4.84913 4.86412 4.91056 5.02208 5.06115 5.09475 5.28455 5.38938 5.41863 5.47569 5.67237 5.74913 5.77786 23.61040 23.63277 23.67557 23.85859 23.90277 23.90405 23.90561 23.92232 23.92376 23.95074 23.95713 23.95890 23.96360 23.96456 23.97209 23.99301 24.04187 24.06498 24.06998 24.09762 24.10559 24.11635 24.17884 24.18038 24.18699 35.61096 49.95347 49.95621 49.99693 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 C C C C C H C H C H H C C C C H C H C H H N C C H H H H C H H O C H H C C C C H C H C H H C H H H C H H H O H H H H H O 0.052782 0.674847 0.028440 -0.274033 -0.305110 0.163265 -0.065939 0.150090 -0.327183 0.138868 0.138841 0.574300 -0.368659 -0.628481 -0.295846 0.149844 -0.357277 0.140882 -0.225331 0.127988 0.129752 -0.028316 -0.315334 -0.320527 0.150498 0.148653 0.150481 0.148574 -0.259951 0.157059 0.158541 0.017699 -0.365064 0.204193 0.171138 0.185652 -0.245844 -0.083101 -0.588731 0.141217 -0.627650 0.164813 0.710216 0.131397 0.135020 -0.525272 0.150529 0.172644 0.146081 -0.304381 0.140354 0.139531 0.132677 -0.448327 0.372874 0.201314 0.148328 0.148045 0.166866 -0.203938 0.00000 3.1205 -4.2970 3.8996 6.5885 -157.0257 -150.7224 -173.3333 3.7700 -7.2727 -6.0193 3.3348 9.6381 -12.9728 3.7700 -7.2727 -6.0193 26.2317 -76.2577 -7.6867 104.9859 -78.0001 96.6927 -40.2416 -2.4068 20.2024 7.7098 -8498.3161 -9111.7388 -1732.8446 -10.7800 -342.1353 -223.9515 -139.3237 -107.9667 -153.0928 -2849.4159 -1652.4983 -2072.6649 -140.6621 50.6961 75.2598 GINC-KIMIK2214 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1252.1290391 RMSD=6.339e-09 Dipole=1.2277177,-1.6905625,1.5342113 Quadrupole=2.479311,7.1656802,-9.6449912,2.8028745,-5.4070757,-4.4752204 PG=C01 [X(C25H31N1O3)] 0 -0.52949 -0.38909 -1.08428 0 -1.937315 -0.523361 -0.527088 0 -2.992815 0.107762 -1.207365 0 -2.222348 -1.157667 0.684841 0 -4.285679 0.087908 -0.703287 0 -2.786751 0.649262 -2.127091 0 -3.518397 -1.190453 1.206789 0 -1.423837 -1.644946 1.235935 0 -4.560097 -0.567835 0.507842 0 -5.102609 0.573593 -1.228058 0 -3.698815 -1.697358 2.147453 0 0.446748 -1.507933 -0.74477 0 1.798685 -1.239985 -0.501503 0 0.054467 -2.852439 -0.761837 0 2.716501 -2.257729 -0.258033 0 2.142534 -0.210444 -0.4992 0 0.95884 -3.884282 -0.530195 0 -0.98443 -3.106365 -0.953975 0 2.324695 -3.616644 -0.274008 0 3.7457 -1.984396 -0.058942 0 0.591853 -4.903368 -0.546823 0 3.238964 -4.640148 -0.060917 0 4.563074 -4.307846 0.4435 0 2.746344 -5.991763 0.160582 0 4.530305 -3.794777 1.418027 0 5.100632 -3.663154 -0.261338 0 2.082408 -6.064439 1.036872 0 2.195233 -6.356551 -0.713853 0 -6.201175 -1.182995 2.138162 0 -5.98008 -2.257412 2.101521 0 -5.672329 -0.733356 2.988282 0 0.035631 0.910005 -0.759589 0 0.039636 1.267885 0.638444 0 -0.983423 1.5086 0.95273 0 0.386317 0.418129 1.237388 0 0.956225 2.450098 0.799259 0 2.218606 2.310391 1.383373 0 0.569328 3.71322 0.329075 0 3.073946 3.407884 1.503008 0 2.537551 1.335382 1.745088 0 1.428401 4.803931 0.44338 0 -0.398302 3.83103 -0.152183 0 2.693116 4.672384 1.037963 0 4.05168 3.27859 1.961709 0 1.1139 5.775213 0.067728 0 3.602827 5.868666 1.191486 0 3.538167 6.534638 0.323869 0 3.328705 6.461382 2.074348 0 4.648099 5.565895 1.3122 0 -0.372431 3.320605 -3.140102 0 -0.85674 4.067403 -3.777607 0 0.450583 3.811085 -2.598218 0 0.060534 2.544197 -3.790144 0 -1.358525 2.800912 -2.258821 0 -0.903003 2.140104 -1.695348 0 -0.610516 -0.324671 -2.1767 0 5.143894 -5.224813 0.557059 0 3.594446 -6.660928 0.315631 0 -7.27549 -1.03876 2.263373 0 -5.861503 -0.539398 0.913362