Gaussian 09 15-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UCAM-B3LYP TD-FC 6-311+G(d,p) SP #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate,pcm) nosymm scf=maxcyc=512 empiricaldispersion=gd3 396.3117999999998 0 2 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:.0366,-.0115,1.2387;.0624,-1.2831,.5243;.7344,-1.4313,-.7161;-.58,-2.4405,1.0211;.7624,-2.6351,-1.3988;1.2736,-.5837,-1.1276;-.5681,-3.649,.3339;-1.1314,-2.3783,1.9542;.1053,-3.7813,-.8971;1.3347,-2.703,-2.3188;-1.1164,-4.4853,.7524;-.0044,.0098,2.7013;-.7035,1.0169,3.4093;.6474,-.976,3.4809;-.7473,1.0317,4.7989;-1.2362,1.7807,2.8511;.6009,-.9519,4.8703;1.2084,-1.7589,2.9799;-.095,.0515,5.5622;-1.3094,1.8143,5.3046;1.1223,-1.7236,5.433;.0458,1.2454,.4936;.6883,2.4042,.9845;-.5903,1.375,-.7668;.6956,3.6033,.2805;1.1993,2.3587,1.9414;-.5824,2.564,-1.4761;-1.1069,.5178,-1.1871;.0611,3.7168,-.9729;-1.0688,2.5989,-2.446;-.3591,-6.1993,-.961;-.1464,-4.9705,-3.0347;.1283,-7.4416,-1.7061;-1.4635,-6.1929,-.9459;-.0039,-6.2501,.0727;.3366,-6.252,-3.7062;-1.2369,-4.8744,-3.178;.3304,-4.1133,-3.5131;-.3367,-8.3385,-1.2867;1.2222,-7.526,-1.5986;.0206,-6.2739,-4.7532;1.4373,-6.2981,-3.6654;.1776,-4.9986,-1.6;-.2256,-7.403,-3.0841;.0851,4.9002,-1.7357;-1.1971,5.3845,-2.2704;.9131,6.0097,-1.2645;-.9507,6.4275,-3.3554;-1.8012,5.835,-1.4636;-1.7683,4.5561,-2.693;1.0852,7.0359,-2.3836;.4686,6.5029,-.3817;1.9004,5.6315,-.9827;-1.8993,6.8535,-3.6949;-.4451,5.9548,-4.2135;-.1687,7.5103,-2.8615;1.6317,7.9083,-2.0135;1.6579,6.583,-3.2095;1.1973,4.4572,.7215;-.1159,.0909,7.071;.7453,.6476,7.4656;-1.0192,.5834,7.447;-.0726,-.9164,7.4997; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24093.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=ar3m2_rad_MeButa_cam #p td=nstates=66 cam-b3lyp 6-311+g(d,p) scrf=(solvent=methylbutanoate, 1/38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=9,16=1,25=1,30=1,70=2201,72=132,74=-40,124=31/1,2,8,3 4//1 5/5=2,7=512,38=5,53=132/2 8/6=1,10=2,108=66/1 9/41=66,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 UV/Vis 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=20419 DFT=T Ex+Corr=CAM-B3LYP ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 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= 1.01D-06 NBF= 890 NBsUse= 882 1.00D-06 EigRej= 5.73D-07 NBFU= 882 Grimme-D3 -0.0460346978 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:.0366,-.0115,1.2387;.0624,-1.2831,.5243;.7344,-1.4313,-.7161;-.58,-2.4405,1.0211;.7624,-2.6351,-1.3988;1.2736,-.5837,-1.1276;-.5681,-3.649,.3339;-1.1314,-2.3783,1.9542;.1053,-3.7813,-.8971;1.3347,-2.703,-2.3188;-1.1164,-4.4853,.7524;-.0044,.0098,2.7013;-.7035,1.0169,3.4092;.6474,-.976,3.4809;-.7473,1.0317,4.7989;-1.2362,1.7807,2.8511;.6009,-.9519,4.8703;1.2084,-1.7589,2.9799;-.095,.0515,5.5622;-1.3094,1.8143,5.3046;1.1223,-1.7236,5.433;.0458,1.2454,.4936;.6883,2.4042,.9845;-.5903,1.375,-.7667;.6956,3.6033,.2805;1.1993,2.3587,1.9414;-.5824,2.564,-1.4761;-1.1069,.5178,-1.1871;.0611,3.7168,-.9729;-1.0688,2.5989,-2.446;-.3591,-6.1993,-.961;-.1464,-4.9705,-3.0347;.1283,-7.4416,-1.7061;-1.4635,-6.1929,-.9459;-.0039,-6.2501,.0727;.3366,-6.252,-3.7062;-1.2369,-4.8744,-3.178;.3304,-4.1133,-3.5131;-.3367,-8.3385,-1.2867;1.2222,-7.526,-1.5986;.0206,-6.2739,-4.7532;1.4373,-6.2981,-3.6654;.1776,-4.9986,-1.6;-.2255,-7.403,-3.0841;.0851,4.9002,-1.7357;-1.1971,5.3844,-2.2704;.9131,6.0097,-1.2645;-.9507,6.4275,-3.3554;-1.8012,5.835,-1.4636;-1.7683,4.5561,-2.693;1.0852,7.0359,-2.3836;.4686,6.5029,-.3817;1.9004,5.6315,-.9827;-1.8993,6.8535,-3.6949;-.4451,5.9548,-4.2135;-.1687,7.5103,-2.8615;1.6317,7.9083,-2.0135;1.6579,6.583,-3.2095;1.1973,4.4572,.7215;-.1159,.0909,7.071;.7453,.6476,7.4656;-1.0192,.5834,7.447;-.0726,-.9164,7.4998; 0.1419192 0.0615604 0.0441896 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= 866 867 871 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1344.84185224883 -1345.00980403673 -0.167951787894 -1345.06409156788 -0.054287531151 -1345.21039423505 -0.146302667173 -1345.21841934155 -0.008025106495 -1345.21899067255 -0.000571330999 -1345.21926502895 -0.000274356407 -1345.21939992021 -0.000134891255 -1345.21943487843 -0.000034958225 -1345.21945102909 -0.000016150653 -1345.21945822337 -0.000007194286 -1345.21946067602 -0.000002452643 -1345.21946096321 -0.000000287198 -1345.21946098857 -0.000000025354 -1345.21946099315 -0.000000004582 -1345.21946099401 -0.000000000860 -1345.21946099428 -0.000000000275 -1345.21946099456 -0.000000000277 -1345.21946099464 -0.000000000076 -1345.21946099473 -0.000000000091 -1345.21946099379 0.000000000934 -1345.21946099370 0.000000000090 -1345.21946099388 -0.000000000173 -1345.21946099387 0.000000000010 -1345.21946099406 -0.000000000195 -1345.21946099398 0.000000000079 -1345.21946099399 -0.000000000007 -1345.21946099408 -0.000000000085 -1345.21946099 28 0.8093 1.339641157448e+03 -9.018348331915e+03 3.389061481830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2844268 IEndB= 2844268 NGot= 5502926848 MDV= 5501196755 LenX= 5501196755 LenY= 5500345749 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. 0.8093 1 2.491-?Sym 2.7493 450.97 0.0003 1.302 -1345.11842667 2 2.486-?Sym 2.8142 440.57 0.0156 1.295 3 2.256-?Sym 3.0413 407.66 0.0112 1.022 4 2.112-?Sym 3.3980 364.87 0.6315 0.865 5 2.729-?Sym 3.4291 361.57 0.1027 1.612 6 2.672-?Sym 3.4507 359.31 0.0020 1.535 7 2.343-?Sym 3.6071 343.72 0.1913 1.122 8 2.478-?Sym 3.7023 334.88 0.4500 1.286 9 2.238-?Sym 4.1153 301.27 0.0007 1.002 10 3.185-?Sym 4.1571 298.24 0.0006 2.286 11 3.139-?Sym 4.1920 295.76 0.0043 2.213 12 2.697-?Sym 4.2490 291.80 0.0080 1.568 13 2.620-?Sym 4.2718 290.24 0.0115 1.466 14 2.984-?Sym 4.3614 284.27 0.0280 1.977 15 2.574-?Sym 4.4133 280.93 0.0084 1.406 16 2.278-?Sym 4.5875 270.27 0.0007 1.047 17 2.296-?Sym 4.6239 268.14 0.0147 1.068 18 2.685-?Sym 4.6439 266.98 0.0489 1.552 19 2.411-?Sym 4.6735 265.29 0.0021 1.203 20 2.983-?Sym 4.6942 264.12 0.0123 1.974 21 3.114-?Sym 4.8173 257.37 0.0003 2.175 22 3.148-?Sym 4.8522 255.52 0.0011 2.228 23 2.300-?Sym 5.0081 247.57 0.0020 1.072 24 2.229-?Sym 5.0134 247.30 0.0064 0.992 25 2.576-?Sym 5.0391 246.04 0.0199 1.409 26 2.797-?Sym 5.0806 244.03 0.0120 1.705 27 2.324-?Sym 5.1006 243.08 0.0129 1.100 28 2.283-?Sym 5.1034 242.95 0.0029 1.053 29 2.695-?Sym 5.1247 241.93 0.0012 1.566 30 2.458-?Sym 5.1494 240.77 0.0056 1.261 31 2.309-?Sym 5.2179 237.61 0.0278 1.082 32 2.574-?Sym 5.2554 235.92 0.0365 1.406 33 2.240-?Sym 5.3714 230.82 0.0086 1.005 34 2.267-?Sym 5.4036 229.45 0.0144 1.035 35 2.321-?Sym 5.4313 228.28 0.0435 1.096 36 2.290-?Sym 5.4580 227.16 0.0041 1.061 37 2.319-?Sym 5.5031 225.30 0.0135 1.095 38 2.784-?Sym 5.5368 223.93 0.0048 1.688 39 2.664-?Sym 5.5475 223.50 0.0257 1.524 40 2.359-?Sym 5.5935 221.66 0.0076 1.141 41 2.599-?Sym 5.6233 220.48 0.0240 1.439 42 2.261-?Sym 5.6326 220.12 0.0101 1.028 43 2.321-?Sym 5.6356 220.00 0.0298 1.097 44 2.937-?Sym 5.7066 217.27 0.0162 1.906 45 2.410-?Sym 5.7593 215.28 0.0025 1.203 46 3.140-?Sym 5.7657 215.04 0.0239 2.214 47 3.174-?Sym 5.7905 214.12 0.0367 2.268 48 2.575-?Sym 5.8049 213.58 0.0282 1.407 49 2.287-?Sym 5.8605 211.56 0.0081 1.057 50 2.282-?Sym 5.8851 210.67 0.0091 1.052 51 2.505-?Sym 5.9202 209.43 0.0002 1.318 52 2.238-?Sym 5.9802 207.32 0.0037 1.003 53 2.354-?Sym 5.9919 206.92 0.0016 1.135 54 2.540-?Sym 6.0716 204.20 0.0062 1.363 55 2.784-?Sym 6.0746 204.10 0.0096 1.687 56 2.888-?Sym 6.0912 203.55 0.0114 1.835 57 2.483-?Sym 6.1103 202.91 0.0037 1.291 58 2.453-?Sym 6.1116 202.87 0.0035 1.254 59 2.866-?Sym 6.1277 202.33 0.0339 1.804 60 2.870-?Sym 6.1391 201.96 0.0065 1.810 61 2.476-?Sym 6.1524 201.52 0.0014 1.283 62 2.774-?Sym 6.2049 199.82 0.0909 1.674 63 2.585-?Sym 6.2077 199.72 0.0230 1.420 64 2.745-?Sym 6.2322 198.94 0.0117 1.634 65 2.401-?Sym 6.2432 198.59 0.0386 1.191 66 2.783-?Sym 6.2466 198.48 0.0384 1.687 PT585393.900S 2024-07-15T20:16:13.000 -10.29479 -10.29463 -10.29459 -10.29301 -10.29299 -10.27838 -10.27829 -10.27713 -10.27709 -10.26264 -10.25939 -10.25787 -10.25466 -10.25458 -10.25127 -10.25124 -10.25117 -10.25116 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