Gaussian 09 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 64 64 (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=512 372.29039999999986 0 1 AuxInfo=1/0/N:50,23,24,30,31,43,45,41,42,13,14,3,4,15,17,5,7,37,47,40,12,2,19,9,1,22,29,36;54,58/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(21,22)(23,24)(26,27);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:64nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHNCCHHHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHH/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;s9;s29;s29;s30;s30;s31;s31;s1;s36;s37;s37;s37;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s50;s50;s50;;s54;s54;s54;s54;s58;s1;s23;s24;s30;s31;/rC:-.2976,-.3292,-1.1005;-1.7087,-.3803,-.5459;-2.7249,.3279,-1.2018;-2.043,-1.0181,.6551;-4.0189,.3893,-.6987;-2.4917,.8686,-2.1161;-3.3324,-.9714,1.1751;-1.2827,-1.5754,1.195;-4.3614,-.258,.5139;-4.7642,.9452,-1.2544;-3.5342,-1.4943,2.1021;.594,-1.5249,-.7901;1.9579,-1.3677,-.5195;.1027,-2.8349,-.8559;2.7931,-2.4596,-.2986;2.3782,-.3678,-.4765;.9235,-3.9391,-.6484;-.9503,-3.0016,-1.066;2.3016,-3.7837,-.3668;3.8366,-2.271,-.0764;.4807,-4.9264,-.703;3.1343,-4.8807,-.1791;4.4661,-4.666,.3674;2.5362,-6.1963,-.0058;4.4466,-4.189,1.3606;5.0662,-4.0363,-.2993;1.8614,-6.2467,.8639;1.9652,-6.4865,-.8952;-5.6429,-.1872,1.0342;-6.7118,.3779,.224;-6.003,-1.0352,2.1605;-6.8656,-.1734,-.7168;-6.5042,1.425,-.0264;-5.8889,-2.1072,1.9356;-5.3883,-.8056,3.0391;.366,.917,-.7438;.3776,1.2456,.6604;-.6278,1.5608,.9662;.6457,.3595,1.247;1.3837,2.3469,.8582;2.6189,2.0958,1.4624;1.11,3.6451,.4039;3.5581,3.118,1.6176;2.8505,1.0922,1.8125;2.0521,4.6601,.5534;.1644,3.8492,-.0921;3.2904,4.4166,1.1683;4.5127,2.9019,2.092;1.8248,5.6599,.1896;4.2905,5.533,1.3574;4.3218,6.1939,.4839;4.0277,6.1555,2.223;5.2999,5.1443,1.5273;.1603,3.364,-3.0754;-.245,4.1578,-3.7113;1.0217,3.7702,-2.5233;.5234,2.5545,-3.7279;-.8781,2.9342,-2.2064;-.4918,2.2253,-1.6491;-.3705,-.2301,-2.1911;4.9758,-5.6269,.4571;3.3283,-6.9349,.1299;-7.643,.3537,.7921;-7.0441,-.8504,2.4301; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-165972.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 61 62 63 64 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 14 12 12 1 1 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 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 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 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 1.0078250 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 2 0 0 1 1 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 64 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= 864 RedAO= T EigKep= 1.23D-06 NBF= 864 NBsUse= 857 1.00D-06 EigRej= 7.89D-07 NBFU= 857 Grimme-D3 -0.0679363362 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 0 372.29039999999986 AuxInfo=1/0/N:50,23,24,30,31,43,45,41,42,13,14,3,4,15,17,5,7,37,47,40,12,2,19,9,1,22,29,36;54,58/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15,16,17)(21,22)(23,24)(26,27);/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3;/rA:64nCC3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHNCCHHHHNCCHHHHOCHHC3C3C3C3HC3HC3HHCHHHCHHHOHHHHHH/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;s9;s29;s29;s30;s30;s31;s31;s1;s36;s37;s37;s37;s40;s40;s41;s41;s42;s42;s43s45;s43;s45;s47;s50;s50;s50;;s54;s54;s54;s54;s58;s1;s23;s24;s30;s31;/rC:-.2976,-.3292,-1.1005;-1.7087,-.3803,-.5459;-2.7249,.3279,-1.2018;-2.043,-1.0181,.6551;-4.0189,.3893,-.6987;-2.4917,.8686,-2.1161;-3.3324,-.9714,1.1751;-1.2827,-1.5754,1.195;-4.3614,-.258,.5139;-4.7642,.9452,-1.2544;-3.5342,-1.4943,2.1021;.594,-1.5249,-.7901;1.9579,-1.3676,-.5195;.1026,-2.8349,-.8559;2.7931,-2.4596,-.2986;2.3782,-.3678,-.4765;.9235,-3.9391,-.6484;-.9503,-3.0016,-1.066;2.3016,-3.7837,-.3668;3.8366,-2.271,-.0764;.4807,-4.9264,-.703;3.1343,-4.8807,-.1791;4.4661,-4.666,.3674;2.5362,-6.1963,-.0058;4.4466,-4.189,1.3606;5.0662,-4.0363,-.2993;1.8614,-6.2467,.8639;1.9652,-6.4865,-.8952;-5.6429,-.1872,1.0342;-6.7118,.3779,.224;-6.003,-1.0352,2.1605;-6.8656,-.1734,-.7168;-6.5042,1.425,-.0264;-5.8889,-2.1072,1.9356;-5.3883,-.8056,3.0391;.366,.917,-.7438;.3776,1.2456,.6604;-.6278,1.5608,.9662;.6457,.3595,1.247;1.3837,2.3469,.8582;2.6189,2.0958,1.4624;1.11,3.6451,.4039;3.5581,3.118,1.6176;2.8505,1.0922,1.8125;2.0521,4.6601,.5534;.1644,3.8492,-.0921;3.2904,4.4166,1.1683;4.5127,2.9019,2.092;1.8248,5.6599,.1896;4.2905,5.533,1.3574;4.3218,6.1939,.4839;4.0277,6.1555,2.223;5.2999,5.1443,1.5273;.1603,3.364,-3.0754;-.245,4.1579,-3.7113;1.0217,3.7702,-2.5233;.5234,2.5545,-3.7279;-.8781,2.9342,-2.2064;-.4918,2.2253,-1.6491;-.3705,-.2301,-2.1911;4.9758,-5.6269,.4571;3.3283,-6.9349,.1299;-7.643,.3537,.7921;-7.0441,-.8504,2.4301; 0.1181898 0.1097831 0.0653885 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= 833 833 833 833 833 MxSgAt= 64 MxSgA2= 64. 1 Closed 1 1 1 -1270.80750882490 -1271.16114217764 -0.353633352740 -1271.55799296509 -0.396850787452 -1271.57225879232 -0.014265827233 -1271.57979591058 -0.007537118255 -1271.58015146261 -0.000355552026 -1271.58025058137 -0.000099118764 -1271.58025263640 -0.000002055036 -1271.58025288388 -0.000000247473 -1271.58025291063 -0.000000026757 -1271.58025291448 -0.000000003841 -1271.58025291499 -0.000000000513 -1271.58025291511 -0.000000000122 -1271.58025291492 0.000000000190 -1271.58025291 14 1.265645979902e+03 -8.637116934614e+03 3.260238675855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2690886 IEndB= 2690886 NGot= 5502926848 MDV= 5501299261 LenX= 5501299261 LenY= 5500499131 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. PT7319.200S 2024-07-12T09:12:51.000 -10.22155 -10.21820 -10.21569 -10.20127 -10.20033 -10.19985 -10.19917 -10.19913 -10.18736 -10.18272 -10.17811 -10.17514 -10.17507 -10.17476 -10.17437 -10.17358 -10.17313 -10.17302 -10.17151 -10.17112 -10.16959 -10.16930 -10.16877 -10.16848 -10.16813 -1.04219 -1.00530 -0.95264 -0.95053 -0.86517 -0.85540 -0.84584 -0.79561 -0.77483 -0.75290 -0.75145 -0.74924 -0.74710 -0.72521 -0.72169 -0.72080 -0.69254 -0.67082 -0.66262 -0.65826 -0.62210 -0.61404 -0.60912 -0.60407 -0.58017 -0.57744 -0.56555 -0.53261 -0.52815 -0.51608 -0.50139 -0.49970 -0.49072 -0.48149 -0.47969 -0.47461 -0.46672 -0.46575 -0.46299 -0.45280 -0.44994 -0.44904 -0.43313 -0.43089 -0.42476 -0.42406 -0.42182 -0.42136 -0.41936 -0.41869 -0.41617 -0.41176 -0.40782 -0.40618 -0.39831 -0.39497 -0.38936 -0.38444 -0.38212 -0.38127 -0.37060 -0.36897 -0.36073 -0.35692 -0.34929 -0.34301 -0.34168 -0.33617 -0.33483 -0.31973 -0.29265 -0.28546 -0.27734 -0.26869 -0.25875 -0.25822 -0.25384 -0.24741 -0.20058 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2.15314 2.16045 2.16336 2.17022 2.18101 2.18609 2.18992 2.19132 2.19764 2.21793 2.22551 2.23620 2.24610 2.25105 2.25305 2.26384 2.27798 2.28744 2.31673 2.31926 2.32973 2.33438 2.34796 2.35227 2.36846 2.39442 2.39661 2.39844 2.40492 2.41606 2.42096 2.42442 2.42582 2.43418 2.43759 2.44326 2.44668 2.45110 2.45201 2.45570 2.46187 2.47930 2.48907 2.49334 2.49699 2.50128 2.50753 2.51205 2.51428 2.51942 2.52860 2.53237 2.54055 2.54730 2.55251 2.55528 2.56141 2.58195 2.59294 2.60095 2.61211 2.61514 2.62085 2.63232 2.63309 2.64079 2.64644 2.64856 2.65578 2.66043 2.66218 2.68154 2.68375 2.69015 2.69361 2.70372 2.70848 2.72463 2.72764 2.73295 2.73580 2.73993 2.74353 2.74725 2.75143 2.76245 2.76805 2.77792 2.78016 2.78418 2.79153 2.79195 2.80463 2.80670 2.81184 2.82169 2.82557 2.82605 2.84279 2.84622 2.85162 2.85330 2.86671 2.87400 2.87681 2.88520 2.89792 2.90408 2.91105 2.92320 2.93185 2.93492 2.94075 2.94569 2.95304 2.95616 2.95993 2.96453 2.96976 2.97072 2.97659 2.98080 2.99444 3.00567 3.00810 3.03194 3.04761 3.06229 3.07060 3.07643 3.09245 3.10462 3.11358 3.12113 3.14141 3.14736 3.15611 3.17474 3.18770 3.20139 3.20316 3.21518 3.22932 3.24062 3.25370 3.27160 3.28592 3.29286 3.33115 3.36875 3.37701 3.38365 3.38796 3.41565 3.44153 3.46580 3.52184 3.52737 3.53312 3.54108 3.54955 3.57527 3.59440 3.59675 3.63393 3.64659 3.64904 3.67266 3.67891 3.70277 3.72566 3.75310 3.75736 3.76440 3.78425 3.78630 3.79075 3.79636 3.80531 3.80670 3.80714 3.82299 3.83606 3.83992 3.85220 3.93811 3.94814 3.96008 3.99784 4.00116 4.02347 4.04088 4.05146 4.06178 4.09626 4.10810 4.16335 4.16924 4.17851 4.18646 4.20933 4.24372 4.28310 4.32138 4.40741 4.47244 4.84958 4.85303 4.86763 4.91075 4.91319 5.05917 5.06676 5.09746 5.29228 5.42439 5.47905 5.67483 5.75055 23.61311 23.65910 23.69004 23.86519 23.90309 23.90538 23.90833 23.92373 23.92506 23.95525 23.95806 23.96015 23.96095 23.96490 23.96851 23.97987 23.99455 24.04448 24.06710 24.07257 24.09880 24.11740 24.11967 24.18142 24.18503 24.19037 35.60924 35.61386 49.95683 50.00158 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 64 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 N C C H H 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 H 0.006540 0.750816 0.039323 -0.500255 -0.238159 0.153548 -0.247664 0.141565 -0.202879 0.131419 0.128324 0.560194 -0.379384 -0.649972 -0.283746 0.148866 -0.334938 0.138384 -0.221303 0.126934 0.128870 -0.027354 -0.318002 -0.321962 0.150051 0.148309 0.150123 0.148089 -0.030791 -0.304035 -0.307688 0.153188 0.149410 0.152415 0.147924 0.025167 -0.380637 0.207217 0.167998 0.144133 -0.177142 -0.101764 -0.712717 0.140557 -0.561371 0.163974 0.756492 0.131146 0.134612 -0.518382 0.150993 0.172087 0.145315 -0.303534 0.139488 0.139227 0.132186 -0.447435 0.374698 0.198665 0.147857 0.147585 0.148727 0.148699 0.00000 -0.0578 -3.9166 3.1658 5.0364 -138.8303 -161.0963 -184.5577 -0.5835 -2.6773 -4.1784 22.6645 0.3984 -23.0629 -0.5835 -2.6773 -4.1784 -154.4049 -94.8746 -19.0125 121.2585 -35.5577 71.8284 -17.3007 3.1601 14.2524 -0.2657 -9216.6753 -9104.5096 -1831.2894 -197.2684 -174.9400 -283.1911 -207.3990 -55.1836 -245.5635 -3214.7299 -2118.0525 -2105.2541 -114.6510 71.6972 54.5838 GINC-KIMIK2202 EGARCIAP 2024-07-12T00:00:00.000 0 Single point 0 1 Version=EM64L-G09RevD.01 HF=-1271.5802529 RMSD=7.253e-09 Dipole=-0.0227328,-1.5409096,1.245527 Quadrupole=16.8504709,0.2962312,-17.1467022,-0.4337935,-1.9904751,-3.1065356 PG=C01 [X(C26H34N2O2)] 0 -0.297608 -0.329229 -1.100463 0 -1.70865 -0.380259 -0.545889 0 -2.724941 0.327857 -1.20176 0 -2.042971 -1.018105 0.65514 0 -4.018906 0.389346 -0.698749 0 -2.491727 0.868574 -2.116104 0 -3.332386 -0.971394 1.175067 0 -1.282711 -1.575361 1.195023 0 -4.361379 -0.257961 0.513936 0 -4.764207 0.945236 -1.254394 0 -3.534195 -1.494318 2.102072 0 0.594016 -1.524868 -0.790063 0 1.957858 -1.367649 -0.51954 0 0.102648 -2.834874 -0.855867 0 2.793084 -2.459601 -0.298572 0 2.378175 -0.367811 -0.476541 0 0.9235 -3.93911 -0.648357 0 -0.950334 -3.001575 -1.066018 0 2.301586 -3.783707 -0.366807 0 3.836581 -2.270953 -0.076387 0 0.480744 -4.926366 -0.703047 0 3.134321 -4.880738 -0.179117 0 4.466073 -4.666036 0.36744 0 2.536248 -6.196286 -0.005826 0 4.446632 -4.189031 1.360619 0 5.066202 -4.036306 -0.299303 0 1.861439 -6.246689 0.86391 0 1.965202 -6.486512 -0.895157 0 -5.642926 -0.187228 1.034181 0 -6.711768 0.377875 0.22397 0 -6.003043 -1.035181 2.160521 0 -6.865586 -0.173411 -0.716834 0 -6.504195 1.42497 -0.026441 0 -5.888858 -2.107191 1.9356 0 -5.388332 -0.80561 3.0391 0 0.36603 0.916971 -0.743755 0 0.377596 1.245629 0.660391 0 -0.627788 1.560768 0.966176 0 0.645692 0.359497 1.246972 0 1.383693 2.346875 0.858232 0 2.618908 2.095763 1.462426 0 1.109964 3.645059 0.403865 0 3.558083 3.118034 1.617575 0 2.850482 1.09222 1.812464 0 2.052115 4.660098 0.553367 0 0.16444 3.849171 -0.092139 0 3.290385 4.416573 1.168338 0 4.512704 2.901947 2.092023 0 1.82478 5.659872 0.189576 0 4.290544 5.533026 1.357404 0 4.321772 6.193896 0.483887 0 4.02771 6.155476 2.223013 0 5.299889 5.144297 1.527255 0 0.160336 3.363989 -3.07538 0 -0.24498 4.157853 -3.711325 0 1.021674 3.770155 -2.523288 0 0.523373 2.554497 -3.727921 0 -0.878128 2.934227 -2.206352 0 -0.491844 2.225286 -1.64908 0 -0.370507 -0.230096 -2.19108 0 4.975759 -5.626937 0.457094 0 3.32829 -6.934856 0.129866 0 -7.643032 0.353657 0.792053 0 -7.044059 -0.850399 2.430091