Gaussian 09 27-Feb-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UM062X TD-FC 6-311+G(d,p) SP #p td=nstates=20 m062x 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nosymm scf=maxcyc=512 396.3117999999998 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:-.0893,-.016,1.2397;-.0201,-1.2856,.5244;.7034,-1.4243,-.6879;-.6695,-2.4517,.9918;.7729,-2.6261,-1.3714;1.249,-.5702,-1.0769;-.6162,-3.6585,.3037;-1.2595,-2.3986,1.9015;.1091,-3.7817,-.8992;1.3821,-2.6833,-2.268;-1.1722,-4.5011,.6987;-.1902,.0007,2.6998;-.9284,.9983,3.3815;.4399,-.9802,3.5032;-1.0287,1.0089,4.7684;-1.4461,1.7584,2.8045;.3368,-.9606,4.8898;1.0289,-1.7563,3.0242;-.3973,.0335,5.5555;-1.6191,1.7841,5.2526;.8431,-1.7285,5.4712;-.0642,1.2429,.4984;.5416,2.4091,1.0185;-.6478,1.3687,-.7877;.5629,3.6105,.3185;1.0122,2.3686,1.9961;-.6264,2.5599,-1.4932;-1.1352,.5066,-1.2324;-.0198,3.7203,-.9607;-1.0731,2.59,-2.482;-.3426,-6.2012,-.9911;-.0123,-4.9702,-3.0497;.1908,-7.4414,-1.707;-1.4459,-6.1975,-1.0382;-.0464,-6.2532,.0607;.5139,-6.2498,-3.6911;-1.0924,-4.8774,-3.2576;.4901,-4.1128,-3.5003;-.2955,-8.3392,-1.3148;1.2767,-7.5232,-1.5366;.2618,-6.2711,-4.7552;1.61,-6.2937,-3.5839;.2246,-4.9969,-1.5976;-.0821,-7.4033,-3.1041;.022,4.9057,-1.7176;-1.2378,5.3673,-2.3223;.8034,6.0296,-1.201;-.9528,6.4185,-3.3895;-1.8938,5.803,-1.5488;-1.7688,4.5306,-2.779;1.0156,7.0626,-2.3065;.3037,6.5103,-.3414;1.7819,5.6703,-.8689;-1.89,6.8261,-3.7793;-.3915,5.9595,-4.2197;-.2203,7.5154,-2.8504;1.5252,7.9431,-1.9048;1.6397,6.6238,-3.102;1.0343,4.4689,.7832;-.48,.0683,7.0623;.3586,.6329,7.4926;-1.4029,.5505,7.4022;-.4429,-.9397,7.4898; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3473.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB chk=uvvis_frag1rad #p td=nstates=20 m062x 6-311+g(d,p) scrf=(solvent=ethanol,pcm) nosymm 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=4,74=-55/1,2,8,3 4//1 5/5=2,7=512,38=5,53=4/2 8/6=1,10=2,108=20/1 9/41=20,42=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= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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:-.0893,-.016,1.2397;-.0201,-1.2856,.5244;.7034,-1.4243,-.6879;-.6695,-2.4517,.9918;.7729,-2.6261,-1.3714;1.2491,-.5702,-1.0769;-.6162,-3.6585,.3037;-1.2595,-2.3986,1.9015;.1091,-3.7817,-.8992;1.3821,-2.6833,-2.268;-1.1722,-4.5011,.6987;-.1902,.0007,2.6998;-.9283,.9983,3.3815;.4399,-.9802,3.5032;-1.0287,1.0089,4.7684;-1.4461,1.7584,2.8046;.3368,-.9606,4.8898;1.0289,-1.7563,3.0242;-.3973,.0335,5.5555;-1.6191,1.7841,5.2526;.8431,-1.7285,5.4712;-.0642,1.2429,.4984;.5416,2.4091,1.0185;-.6478,1.3687,-.7877;.5629,3.6105,.3186;1.0122,2.3686,1.9961;-.6264,2.5599,-1.4932;-1.1352,.5066,-1.2324;-.0198,3.7203,-.9607;-1.0731,2.59,-2.482;-.3426,-6.2012,-.9911;-.0123,-4.9702,-3.0497;.1908,-7.4414,-1.707;-1.4459,-6.1975,-1.0382;-.0464,-6.2532,.0607;.5139,-6.2498,-3.691;-1.0924,-4.8774,-3.2576;.4901,-4.1128,-3.5003;-.2955,-8.3392,-1.3148;1.2767,-7.5232,-1.5366;.2618,-6.2711,-4.7552;1.61,-6.2937,-3.5839;.2246,-4.9969,-1.5976;-.0821,-7.4033,-3.1041;.022,4.9057,-1.7176;-1.2378,5.3673,-2.3223;.8034,6.0296,-1.201;-.9528,6.4185,-3.3895;-1.8938,5.803,-1.5487;-1.7688,4.5306,-2.779;1.0156,7.0626,-2.3065;.3037,6.5103,-.3414;1.7819,5.6703,-.8689;-1.89,6.8261,-3.7793;-.3915,5.9595,-4.2197;-.2203,7.5154,-2.8504;1.5252,7.9431,-1.9048;1.6397,6.6238,-3.102;1.0343,4.4689,.7832;-.48,.0682,7.0623;.3586,.6329,7.4926;-1.4029,.5505,7.4022;-.4429,-.9397,7.4898; 0.1419488 0.0615067 0.0441576 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= 866 866 867 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1344.64804065128 -1345.01433076697 -0.366290115689 -1345.32739160492 -0.313060837953 -1345.34058930105 -0.013197696128 -1345.34409728274 -0.003507981689 -1345.34436405661 -0.000266773870 -1345.34447379175 -0.000109735144 -1345.34453395655 -0.000060164801 -1345.34454081921 -0.000006862660 -1345.34454176899 -0.000000949776 -1345.34454189925 -0.000000130256 -1345.34454195116 -0.000000051911 -1345.34454197307 -0.000000021917 -1345.34454197922 -0.000000006149 -1345.34454198056 -0.000000001339 -1345.34454198053 0.000000000034 -1345.34454198068 -0.000000000156 -1345.34454198070 -0.000000000013 -1345.34454198070 -0.000000000002 -1345.34454198082 -0.000000000117 -1345.34454197918 0.000000001639 -1345.34454197922 -0.000000000041 -1345.34454197916 0.000000000059 -1345.34454197928 -0.000000000124 -1345.34454197907 0.000000000211 -1345.34454197926 -0.000000000184 -1345.34454198 26 0.7756 1.339269091367e+03 -9.015965743057e+03 3.387454929080e+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. 0.7756 1 2.258-?Sym 2.7282 454.46 0.0115 1.024 -1345.24428359 2 2.229-?Sym 2.8186 439.87 0.0224 0.992 3 2.151-?Sym 2.8890 429.17 0.0169 0.907 4 2.052-?Sym 3.2296 383.90 0.6451 0.803 5 2.193-?Sym 3.2983 375.90 0.2459 0.952 6 2.344-?Sym 3.4710 357.20 0.0746 1.123 7 2.228-?Sym 3.5347 350.76 0.1375 0.991 8 2.172-?Sym 3.7614 329.62 0.0396 0.930 9 2.438-?Sym 3.7993 326.33 0.2017 1.236 10 2.308-?Sym 4.1904 295.87 0.0050 1.082 11 2.368-?Sym 4.2153 294.13 0.0023 1.152 12 2.119-?Sym 4.2368 292.63 0.0089 0.872 13 2.133-?Sym 4.2442 292.12 0.0140 0.888 14 2.158-?Sym 4.2534 291.49 0.0008 0.915 15 2.380-?Sym 4.3798 283.08 0.0070 1.166 16 3.110-?Sym 4.4339 279.63 0.0005 2.168 17 3.246-?Sym 4.5502 272.48 0.0053 2.385 18 2.864-?Sym 4.5931 269.94 0.0236 1.800 19 3.081-?Sym 4.6050 269.24 0.0171 2.124 20 2.188-?Sym 4.6206 268.33 0.0078 0.947 PT418169.700S 2024-02-27T13:18:43.000 -10.59176 -10.58994 -10.58988 -10.58964 -10.58958 -10.57407 -10.57393 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