Gaussian 09 1-Aug-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 36 (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 222.17729999999997 0 2 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV: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/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1234,-.4163,1.3558;-.0304,-1.6918,.7047;.4985,-1.9045,-.6001;-.4411,-2.8537,1.4083;.5674,-3.1694,-1.1588;.9019,-1.0682,-1.1589;-.3785,-4.1275,.8542;-.833,-2.742,2.4167;.1198,-4.2958,-.447;.9838,-3.3178,-2.1509;-.7168,-4.9764,1.4374;-.0741,.9044,.8122;.109,2.0085,1.6904;-.2519,1.2403,-.5579;.1663,3.317,1.2475;.218,1.8142,2.7554;-.2009,2.5476,-1.0126;-.4884,.4612,-1.2736;.037,3.6329,-.1308;-.3681,2.7288,-2.0678;-.2009,-6.6673,-.4154;-1.2674,-6.6188,-.1603;.3819,-6.8358,.4995;.1329,4.9349,-.589;-.2023,5.2342,-1.9734;.1531,6.0311,.3686;-1.2509,5,-2.214;.439,4.671,-2.6612;-.758,6.0679,.9856;1.016,5.9503,1.0398;.3121,4.1035,1.9783;-.0322,-7.4934,-1.1084;.2415,6.9757,-.1701;-.0358,6.2961,-2.1612;-.2534,-.4637,2.4367;.2261,-5.4921,-1.0967; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-400561.inp" -scrdir="/scratch/" nprocshared=36 mem=41GB chk=UVar2dmnome_rad_MeButa #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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 14 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 0 1 1 2 0 0 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) 0.10000e-02 0.10000e-05 F 36 1.00e+00 60 F 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= 504 RedAO= T EigKep= 1.19D-06 NBF= 504 NBsUse= 500 1.00D-06 EigRej= 8.91D-07 NBFU= 500 Grimme-D3 -0.0207778362 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 0 222.17729999999997 AuxInfo=1/0/N:25,26,21,13,14,3,4,15,17,5,7,1,12,2,19,9,24,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV: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/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHNCCHHHHHHHHHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s19;s24;s24;s25;s25;s26;s26;s15;s21;s26;s25;s1;s9s21;/rC:-.1234,-.4163,1.3558;-.0304,-1.6917,.7047;.4985,-1.9045,-.6001;-.4411,-2.8537,1.4083;.5674,-3.1694,-1.1588;.9019,-1.0682,-1.1589;-.3785,-4.1275,.8542;-.833,-2.742,2.4167;.1198,-4.2958,-.447;.9838,-3.3178,-2.1509;-.7168,-4.9764,1.4374;-.0741,.9044,.8122;.109,2.0085,1.6904;-.2519,1.2403,-.5579;.1664,3.317,1.2475;.218,1.8142,2.7554;-.2009,2.5476,-1.0126;-.4884,.4612,-1.2736;.037,3.6329,-.1308;-.3681,2.7288,-2.0678;-.2009,-6.6673,-.4154;-1.2674,-6.6188,-.1603;.3819,-6.8358,.4995;.1329,4.9349,-.589;-.2023,5.2342,-1.9734;.1531,6.0311,.3686;-1.2509,5,-2.214;.439,4.671,-2.6612;-.758,6.0679,.9856;1.016,5.9503,1.0398;.3121,4.1035,1.9783;-.0322,-7.4934,-1.1084;.2415,6.9757,-.1701;-.0358,6.2961,-2.1612;-.2534,-.4637,2.4367;.2261,-5.4921,-1.0967; 0.000000 1.435011 0.000000 2.535118 1.423864 0.000000 2.458521 1.419106 2.411927 0.000000 3.792061 2.452218 1.384519 2.776102 0.000000 2.792829 2.175111 1.083778 3.403314 2.127742 0.000000 3.753598 2.465044 2.797425 1.390561 2.421679 3.879643 0.000000 2.652880 2.162921 3.402241 1.087619 3.863668 4.312406 2.137243 0.000000 4.284812 2.851341 2.425908 2.415939 1.405554 3.396492 1.403494 3.394605 0.000000 4.684139 3.439033 2.153582 3.861832 1.086142 2.460005 3.397325 4.949276 2.146163 0.000000 4.599230 3.434663 3.881317 2.140744 3.413847 4.963411 1.084074 2.442362 2.171237 4.303342 0.000000 1.429124 2.598778 3.195700 3.822759 4.570824 2.954469 5.041314 4.055487 5.354031 5.265555 5.948794 0.000000 2.458863 3.831866 4.550825 4.901361 5.927840 4.267713 6.211927 4.897188 6.656840 6.625004 7.038130 1.422652 0.000000 2.534368 3.200025 3.233403 4.545596 4.525278 2.649837 5.551881 5.004465 5.549691 4.984087 6.545594 1.421741 2.403160 0.000000 3.746147 5.041932 5.548711 6.202608 6.929995 5.055837 7.474792 6.251196 7.799267 7.499191 8.342466 2.463309 1.382611 2.783312 0.000000 2.655376 4.069289 5.016684 4.902911 6.346647 4.908962 6.266971 4.688124 6.899129 7.141153 6.980234 2.165505 1.088063 3.395302 2.129548 0.000000 3.794793 4.577192 4.525602 5.923922 5.770303 3.783063 6.933542 6.335632 6.874256 6.091182 7.929689 2.458855 2.773640 1.385099 2.415531 3.861546 0.000000 2.795900 2.959505 2.650318 4.264186 3.782732 2.070039 5.059202 4.898753 4.866410 4.149407 6.080219 2.172238 3.396601 1.084136 3.865303 4.308502 2.122304 0.000000 4.316503 5.390250 5.576422 6.683823 6.899998 4.889298 7.833716 6.920003 7.935460 7.299978 8.783390 2.888977 2.441460 2.447526 1.419932 3.416260 1.418447 3.412055 0.000000 4.655341 5.228920 4.936851 6.576637 6.040696 4.105558 7.452937 7.089153 7.225604 6.196410 8.472158 3.421772 3.856206 2.123394 3.409171 4.943998 1.083562 2.405646 2.175628 0.000000 6.497551 5.102955 4.817417 4.234123 3.657596 5.754965 2.845023 4.881501 2.393318 3.954046 2.560956 7.671678 8.933157 7.909093 10.128539 9.064588 9.234297 7.185723 10.306928 9.541737 0.000000 6.486780 5.153127 5.053387 4.161703 4.032603 6.042640 2.833021 4.675438 2.720879 4.464007 2.356582 7.679147 8.930364 7.934469 10.137003 9.045700 9.267602 7.209229 10.334463 9.582545 1.097728 0.000000 6.496022 5.164632 5.053728 4.166625 4.028217 6.023828 2.835297 4.680931 2.723268 4.445562 2.354606 7.759970 8.928343 8.169666 10.182629 8.940889 9.522348 7.559573 10.493359 9.931477 1.097724 1.789540 0.000000 5.699409 6.753696 6.849160 8.061030 8.135904 6.078851 9.190805 8.300700 9.231767 8.442153 10.151922 4.272059 3.709417 3.714664 2.447695 4.575027 2.447387 4.568231 1.383544 2.702700 11.608291 11.646157 11.823517 0.000000 6.558845 7.427705 7.303332 8.769667 8.478033 6.450000 9.781000 9.126393 9.656843 8.635687 10.777522 5.150028 4.891384 4.237621 3.766389 5.851066 2.853207 4.832542 2.452870 2.512689 12.003074 12.038140 12.334573 1.455535 0.000000 6.528431 7.732337 8.001978 8.965117 9.335636 7.300233 10.184087 9.062803 10.359111 9.718008 11.093423 5.150830 4.234410 4.896308 2.852871 4.845955 3.763964 5.842298 2.452366 4.136751 12.727528 12.740428 12.869609 1.455710 2.499253 0.000000 6.584185 7.401909 7.303271 8.686620 8.435591 6.524613 9.668829 9.030899 9.561017 8.612998 10.637053 5.226497 5.103243 4.228021 4.101597 6.082967 2.925759 4.697526 2.804892 2.441163 11.851752 11.798969 12.252159 2.135408 1.101082 3.115155 0.000000 6.506443 7.213501 6.891274 8.599814 7.984134 5.950579 9.510011 9.075038 9.241662 8.023621 10.545486 5.149251 5.112189 4.083035 4.145546 6.127821 2.763344 4.528613 2.764453 2.185385 11.576313 11.688780 11.933160 2.111248 1.096122 3.333351 1.778769 0.000000 6.525762 7.798792 8.225156 8.937246 9.575165 7.634004 10.203355 8.925740 10.499052 10.048051 11.053657 5.211482 4.210383 5.093550 2.913859 4.709466 4.086032 6.050834 2.794215 4.541472 12.824209 12.748611 12.963118 2.134686 3.124034 1.100935 3.408953 4.084515 0.000000 6.475503 7.720634 8.040855 8.931348 9.391734 7.355695 10.175527 8.992804 10.392141 9.802015 11.070380 5.167301 4.096749 5.132657 2.774744 4.548303 4.155899 6.143781 2.774734 4.685214 12.759434 12.831124 12.813228 2.112847 3.328190 1.096272 4.077963 3.958210 1.778720 0.000000 4.583281 5.943468 6.540621 7.021041 7.924819 6.077558 8.336112 6.954465 8.744619 8.519274 9.154033 3.426866 2.124418 3.866317 1.083524 2.419425 3.410247 4.948030 2.178466 4.327080 11.045581 11.047079 11.039082 2.704538 4.142402 2.516378 4.563183 4.675871 2.447347 2.187889 0.000000 7.494311 6.078314 5.636938 5.294119 4.365585 6.492943 3.911585 5.970192 3.268766 4.422019 3.644839 8.614703 9.906523 8.753763 11.065878 10.080818 10.042866 7.969305 11.169354 10.272534 1.091304 1.785905 1.785777 12.440162 12.758054 13.606121 12.601251 12.272131 13.741186 13.654504 12.005596 0.000000 7.556700 8.715735 8.894351 9.978682 10.198410 8.131284 11.167582 10.113349 11.275571 10.508617 12.097735 6.158309 5.305827 5.769622 3.924424 5.932956 4.529170 6.647547 3.349266 4.691412 13.652413 13.678042 13.828454 2.086228 2.545952 1.090984 3.210688 3.399480 1.777217 1.765006 3.587488 14.502040 0.000000 7.578488 8.486399 8.364960 9.829744 9.537531 7.491059 10.856384 10.162671 10.730821 9.667802 11.852535 6.157292 5.765343 5.308311 4.531545 6.657695 3.923941 5.919358 3.349665 3.583966 13.081469 13.126910 13.405230 2.086443 1.091121 2.550643 1.777370 1.765296 3.236648 3.387155 4.697271 13.829562 2.122151 0.000000 1.089683 2.134816 3.444247 2.608564 4.574009 3.824668 3.992902 2.350933 4.810385 5.542726 4.645158 2.131425 2.607727 3.445409 3.985510 2.347953 4.579138 3.831044 4.843418 5.522221 6.828028 6.757066 6.690275 6.200691 7.205399 6.828236 7.244048 7.268647 6.709912 6.685956 4.624887 7.876041 7.898418 8.178183 0.000000 5.648056 4.213514 3.632054 3.698881 2.348466 4.475739 2.456334 4.585741 1.365485 2.532425 2.752570 6.682061 8.002608 6.770879 9.115912 8.259652 8.051548 5.998643 9.177986 8.299361 1.423886 2.092113 2.092215 10.439771 10.770639 11.616251 10.654344 10.285081 11.787268 11.666965 10.076714 2.017850 12.502245 11.839083 6.164358 0.000000 1.5935616 0.1349987 0.1258800 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= 509 509 509 509 509 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -750.011860949980 -750.120959477925 -0.109098527944 -750.171499768165 -0.050540290240 -750.261061478754 -0.089561710589 -750.270985680797 -0.009924202043 -750.271649026982 -0.000663346185 -750.271866634886 -0.000217607904 -750.272023305567 -0.000156670682 -750.272056621646 -0.000033316079 -750.272069126399 -0.000012504752 -750.272073652270 -0.000004525871 -750.272075207249 -0.000001554979 -750.272075492610 -0.000000285361 -750.272075529154 -0.000000036543 -750.272075539873 -0.000000010719 -750.272075543478 -0.000000003605 -750.272075544699 -0.000000001222 -750.272075545202 -0.000000000502 -750.272075545391 -0.000000000190 -750.272075545419 -0.000000000028 -750.272075545429 -0.000000000010 -750.272075545413 0.000000000016 -750.272075545455 -0.000000000042 -750.272075545 23 0.8154 7.471412040356e+02 -4.089826485721e+03 1.419975050507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1105678 IEndB= 1105678 NGot= 5502926848 MDV= 5502357345 LenX= 5502357345 LenY= 5502084339 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. 0.8154 1 2.264-?Sym 2.6839 461.95 0.0445 1.031 -750.173442325 2 2.342-?Sym 3.0917 401.02 0.0262 1.122 3 2.326-?Sym 3.1757 390.42 0.0069 1.103 4 2.257-?Sym 3.3998 364.68 0.7835 1.023 5 2.759-?Sym 3.6084 343.60 0.2712 1.653 6 2.169-?Sym 4.0137 308.90 0.0038 0.926 7 2.628-?Sym 4.1593 298.09 0.0092 1.477 8 3.005-?Sym 4.2217 293.68 0.0397 2.007 9 3.147-?Sym 4.2994 288.37 0.0219 2.227 10 2.476-?Sym 4.4204 280.48 0.0067 1.283 11 2.450-?Sym 4.4295 279.91 0.0206 1.250 12 2.198-?Sym 4.5628 271.73 0.0106 0.958 13 2.311-?Sym 4.6826 264.78 0.0181 1.085 14 2.817-?Sym 4.7349 261.85 0.0626 1.734 15 3.121-?Sym 4.8416 256.08 0.0130 2.185 16 2.234-?Sym 4.8915 253.47 0.0052 0.997 17 2.251-?Sym 4.9831 248.81 0.0001 1.017 18 2.316-?Sym 5.0300 246.49 0.0035 1.091 19 3.000-?Sym 5.0809 244.02 0.0189 2.001 20 2.398-?Sym 5.1852 239.11 0.0367 1.187 21 2.554-?Sym 5.2546 235.96 0.0060 1.381 22 2.272-?Sym 5.2866 234.52 0.0391 1.041 23 2.792-?Sym 5.3167 233.20 0.0146 1.699 24 2.336-?Sym 5.3684 230.95 0.0040 1.114 25 2.267-?Sym 5.4247 228.55 0.0050 1.035 26 2.397-?Sym 5.4499 227.50 0.0024 1.186 27 2.251-?Sym 5.4936 225.69 0.0554 1.017 28 2.471-?Sym 5.5690 222.63 0.0073 1.277 29 2.262-?Sym 5.6762 218.43 0.0047 1.029 30 2.226-?Sym 5.7500 215.63 0.0069 0.988 31 2.353-?Sym 5.8046 213.60 0.0040 1.134 32 2.276-?Sym 5.8607 211.55 0.0059 1.045 33 2.852-?Sym 5.8996 210.16 0.0039 1.783 34 2.278-?Sym 5.9325 208.99 0.0028 1.047 35 2.859-?Sym 5.9795 207.35 0.0007 1.793 36 2.400-?Sym 6.0311 205.58 0.0067 1.190 37 2.452-?Sym 6.0336 205.49 0.0051 1.253 38 2.680-?Sym 6.0624 204.51 0.0021 1.546 39 2.997-?Sym 6.1439 201.80 0.0124 1.996 40 2.833-?Sym 6.1932 200.19 0.0097 1.756 41 2.561-?Sym 6.2027 199.89 0.0195 1.389 42 3.106-?Sym 6.2307 198.99 0.0303 2.162 43 2.839-?Sym 6.2336 198.90 0.0290 1.765 44 2.325-?Sym 6.2535 198.26 0.0258 1.102 45 2.711-?Sym 6.2964 196.91 0.0823 1.587 46 2.310-?Sym 6.3308 195.84 0.0068 1.084 47 2.469-?Sym 6.3493 195.27 0.0172 1.273 48 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