Gaussian 09 11-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 63 (5D, 7F) 6-311+G(d,p) UB3LYP 6-311+G(d,p) SP #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generic,read) 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:-.0914,-.017,1.24;-.019,-1.2865,.5254;.7079,-1.4236,-.6849;-.668,-2.4526,.9923;.7801,-2.6255,-1.3675;1.2543,-.5685,-1.0707;-.6115,-3.6593,.3042;-1.2598,-2.3986,1.9008;.1158,-3.7803,-.8966;1.393,-2.6855,-2.2617;-1.1668,-4.5035,.6969;-.1963,.0008,2.6994;-.9385,.9974,3.3774;.4338,-.978,3.505;-1.043,1.0088,4.7637;-1.4562,1.7551,2.7973;.3264,-.9572,4.891;1.0263,-1.7523,3.0276;-.412,.0357,5.5532;-1.6368,1.783,5.2456;.8329,-1.7231,5.4749;-.065,1.2415,.4983;.5417,2.4065,1.019;-.6473,1.3665,-.7881;.5652,3.6073,.3181;1.0111,2.3643,1.997;-.6226,2.5571,-1.4942;-1.1349,.504,-1.2317;-.0155,3.716,-.9612;-1.0661,2.5889,-2.4846;-.3073,-6.2052,-.9823;-.043,-4.9673,-3.0437;.2259,-7.4373,-1.7127;-1.4116,-6.2167,-1.0067;.0116,-6.2523,.0635;.4834,-6.2388,-3.7016;-1.1295,-4.8885,-3.2239;.4354,-4.1003,-3.5028;-.2388,-8.3432,-1.3125;1.3166,-7.5041,-1.5673;.2033,-6.2634,-4.7588;1.5827,-6.2668,-3.6236;.2328,-4.9948,-1.5992;-.0806,-7.4003,-3.1018;.0267,4.9016,-1.7204;-1.2387,5.3748,-2.3024;.8243,6.0179,-1.2146;-.9609,6.4232,-3.3747;-1.8778,5.8175,-1.5184;-1.7849,4.5416,-2.748;1.0295,7.0488,-2.3238;.3407,6.5047,-.3488;1.8034,5.6481,-.895;-1.8997,6.8414,-3.7496;-.4181,5.9574,-4.2138;-.2094,7.5119,-2.8487;1.5522,7.9259,-1.9311;1.6384,6.6036,-3.1277;1.0369,4.4661,.7819;-.4991,.0718,7.0598;.3367,.6388,7.4925;-1.4244,.5517,7.3968;-.4617,-.9357,7.4886; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-157818.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp 6-311+G(d,p) empiricaldispersion=gd3 scrf=(pcm,solvent=generi 1/38=1,40=2/1 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=2203,72=-2,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5/2 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 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= 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= 890 RedAO= T EigKep= 1.01D-06 NBF= 890 NBsUse= 882 1.00D-06 EigRej= 5.73D-07 NBFU= 882 Grimme-D3 -0.0659751942 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection PMMA 3.900000 2.222000 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:-.0914,-.017,1.24;-.019,-1.2865,.5254;.7079,-1.4236,-.6849;-.668,-2.4526,.9923;.7801,-2.6255,-1.3675;1.2543,-.5685,-1.0707;-.6114,-3.6593,.3042;-1.2598,-2.3986,1.9008;.1158,-3.7803,-.8966;1.393,-2.6855,-2.2617;-1.1668,-4.5035,.6969;-.1963,.0008,2.6994;-.9385,.9974,3.3774;.4338,-.978,3.505;-1.043,1.0088,4.7637;-1.4562,1.7551,2.7973;.3264,-.9572,4.891;1.0263,-1.7523,3.0276;-.412,.0357,5.5532;-1.6368,1.783,5.2456;.8329,-1.7231,5.4749;-.065,1.2415,.4983;.5417,2.4065,1.019;-.6473,1.3665,-.7881;.5652,3.6073,.3181;1.0111,2.3643,1.997;-.6226,2.5571,-1.4942;-1.1349,.504,-1.2317;-.0155,3.716,-.9612;-1.0661,2.5889,-2.4846;-.3073,-6.2052,-.9823;-.043,-4.9673,-3.0437;.2259,-7.4373,-1.7127;-1.4116,-6.2167,-1.0067;.0116,-6.2523,.0635;.4834,-6.2388,-3.7016;-1.1295,-4.8885,-3.2239;.4354,-4.1003,-3.5028;-.2388,-8.3432,-1.3125;1.3166,-7.5041,-1.5673;.2033,-6.2634,-4.7588;1.5827,-6.2668,-3.6236;.2328,-4.9948,-1.5992;-.0806,-7.4003,-3.1018;.0267,4.9016,-1.7204;-1.2387,5.3748,-2.3024;.8243,6.0179,-1.2146;-.9609,6.4232,-3.3747;-1.8778,5.8175,-1.5184;-1.7849,4.5416,-2.748;1.0295,7.0488,-2.3238;.3407,6.5047,-.3488;1.8034,5.6481,-.895;-1.8997,6.8413,-3.7496;-.4181,5.9574,-4.2138;-.2094,7.5119,-2.8487;1.5522,7.9259,-1.9311;1.6384,6.6036,-3.1277;1.0369,4.4661,.7819;-.4991,.0718,7.0598;.3367,.6388,7.4925;-1.4244,.5517,7.3968;-.4617,-.9357,7.4886; 0.1419733 0.0615658 0.0441998 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= 866 866 870 871 871 MxSgAt= 63 MxSgA2= 63. 1 open 1 1 1 -1345.26185471879 -1345.58841092445 -0.326556205668 -1345.93295517167 -0.344544247217 -1345.95560218105 -0.022647009377 -1345.96696652394 -0.011364342893 -1345.96785392262 -0.000887398675 -1345.96812745146 -0.000273528848 -1345.96815917493 -0.000031723468 -1345.96817926801 -0.000020093084 -1345.96818343857 -0.000004170558 -1345.96818462924 -0.000001190665 -1345.96818494977 -0.000000320529 -1345.96818501877 -0.000000068999 -1345.96818503065 -0.000000011882 -1345.96818503137 -0.000000000727 -1345.96818503140 -0.000000000030 -1345.96818503157 -0.000000000164 -1345.96818503162 -0.000000000054 -1345.96818503160 0.000000000021 -1345.96818503168 -0.000000000079 -1345.96818502968 0.000000001996 -1345.96818502963 0.000000000050 -1345.96818502954 0.000000000092 -1345.96818502981 -0.000000000268 -1345.96818502951 0.000000000295 -1345.96818502949 0.000000000021 -1345.96818503 26 0.7753 1.339764445366e+03 -9.019130862309e+03 3.388736295545e+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. 0.7753 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 C C C C C H C H C H H C C C C H C H C H H C C C C H C H C H C C C H H C H H H H H H N O N C C C H H C H H H H O H H H C H H H 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 13 13 1 1 13 1 1 1 1 1 1 14 17 14 13 13 13 1 1 13 1 1 1 1 17 1 1 1 13 1 1 1 0.04139 -0.02621 0.01346 0.01460 -0.00660 -0.00153 -0.00737 -0.00174 0.00808 0.00082 0.00077 -0.02603 0.01364 0.01339 -0.00815 -0.00165 -0.00818 -0.00161 0.00946 0.00084 0.00084 -0.02593 0.01337 0.01275 -0.00824 -0.00170 -0.00789 -0.00149 0.00759 0.00079 -0.00105 0.00641 0.00108 0.00074 0.00005 -0.00032 0.00070 0.00020 0.00004 0.00000 -0.00004 -0.00001 0.00938 -0.00007 0.00901 0.00521 -0.00087 -0.00029 0.00059 0.00014 0.00071 0.00060 0.00010 -0.00003 -0.00001 -0.00008 0.00005 0.00001 0.00073 -0.00414 0.00386 0.00084 0.00118 46.53327 -29.46672 15.12779 16.40819 -7.42221 -6.81944 -8.28436 -7.78954 9.08651 3.68209 3.45758 -29.26771 15.32895 15.05408 -9.16059 -7.35398 -9.19720 -7.20687 10.63130 3.73536 3.76789 -29.15396 15.02969 14.33869 -9.26172 -7.61119 -8.87178 -6.64108 8.53675 3.51340 -1.17671 7.20333 1.21808 3.31603 0.20196 -0.35580 3.11493 0.90554 0.19082 -0.00499 -0.15774 -0.06141 3.03156 0.04227 2.90968 5.85689 -0.97459 -0.33028 2.63839 0.63614 0.80363 2.70013 0.42549 -0.14144 -0.04985 0.04891 0.23747 0.02916 3.27800 -4.64988 17.26354 3.75419 5.28972 16.60423 -10.51446 5.39797 5.85485 -2.64843 -2.43335 -2.95606 -2.77950 3.24229 1.31386 1.23375 -10.44345 5.46975 5.37167 -3.26873 -2.62408 -3.28179 -2.57159 3.79351 1.33287 1.34448 -10.40286 5.36297 5.11640 -3.30481 -2.71586 -3.16567 -2.36970 3.04612 1.25367 -0.41988 2.57033 0.43464 1.18324 0.07207 -0.12696 1.11148 0.32312 0.06809 -0.00178 -0.05629 -0.02191 1.08174 0.01508 1.03825 2.08988 -0.34776 -0.11785 0.94144 0.22699 0.28676 0.96347 0.15183 -0.05047 -0.01779 0.01745 0.08474 0.01041 1.16967 -1.65919 6.16006 1.33959 1.88750 15.52183 -9.82904 5.04609 5.47318 -2.47578 -2.27472 -2.76336 -2.59831 3.03093 1.22821 1.15333 -9.76266 5.11319 5.02150 -3.05565 -2.45303 -3.06786 -2.40395 3.54622 1.24598 1.25683 -9.72471 5.01337 4.78287 -3.08938 -2.53882 -2.95931 -2.21523 2.84755 1.17194 -0.39251 2.40277 0.40631 1.10611 0.06737 -0.11868 1.03903 0.30206 0.06365 -0.00167 -0.05262 -0.02048 1.01122 0.01410 0.97056 1.95365 -0.32509 -0.11017 0.88007 0.21220 0.26806 0.90067 0.14193 -0.04718 -0.01663 0.01631 0.07921 0.00973 1.09342 -1.55103 5.75850 1.25226 1.76446 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 0.682910 -0.045145 0.019209 0.030625 -0.026896 -0.001189 -0.027376 -0.000704 0.077720 -0.001954 -0.001815 -0.046002 0.023883 0.027529 -0.027979 -0.001575 -0.028640 -0.000926 0.078906 -0.001903 -0.001643 -0.052300 0.047060 0.036835 -0.032682 -0.002290 -0.034037 -0.002220 0.082336 -0.001763 -0.001329 -0.004096 -0.001080 -0.000247 -0.001203 -0.000380 -0.000423 -0.001316 -0.000404 -0.000415 -0.000371 -0.000413 0.081761 -0.000501 -0.002429 0.002811 -0.000951 -0.000377 0.000403 0.000473 -0.000737 -0.000890 0.000131 -0.000225 -0.000552 -0.000591 -0.000267 -0.000283 -0.001863 -0.000681 -0.000931 -0.000797 -0.001220 -0.343855 0.038570 -0.048920 -0.033234 0.024284 0.000639 0.021738 -0.003692 -0.053138 0.003066 0.001133 -0.000799 0.033931 0.032971 -0.002759 0.003991 -0.001743 0.003912 -0.009822 -0.001196 -0.001156 0.035718 -0.023945 -0.048859 0.021953 -0.003116 0.022517 0.000769 -0.052436 0.002862 0.001942 -0.002622 0.001771 0.001030 0.001582 -0.000376 -0.000530 -0.000551 0.000777 0.001072 -0.000024 0.000016 -0.036936 0.000605 -0.033308 -0.001506 0.001762 -0.000002 0.000395 -0.000737 0.001357 0.001458 0.000695 0.000147 -0.000043 0.000841 0.000581 0.000387 0.001071 -0.001234 -0.001284 -0.000913 -0.000738 -0.339054 0.006575 0.029711 0.002609 0.002612 0.000550 0.005638 0.004397 -0.024582 -0.001111 0.000682 0.046801 -0.057814 -0.060500 0.030738 -0.002416 0.030384 -0.002986 -0.069084 0.003099 0.002799 0.016582 -0.023115 0.012024 0.010729 0.005406 0.011521 0.001450 -0.029900 -0.001099 -0.000613 0.006718 -0.000691 -0.000784 -0.000379 0.000756 0.000953 0.001867 -0.000373 -0.000657 0.000395 0.000397 -0.044825 -0.000104 0.035737 -0.001305 -0.000811 0.000380 -0.000798 0.000264 -0.000620 -0.000568 -0.000826 0.000078 0.000595 -0.000250 -0.000314 -0.000104 0.000792 0.001914 0.002214 0.001711 0.001958 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 0.018855 0.023045 -0.030471 -0.056702 0.016449 0.003642 0.014930 0.000671 -0.045797 0.001165 -0.000424 -0.051762 0.092775 0.094518 -0.037162 -0.004189 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-59.9046 -57.2581 -133.0673 GINC-KIMIK2202 EGARCIAP 2024-07-11T00:00:00.000 0 Single point 0 2 Version=EM64L-G09RevD.01 HF=-1345.968185 S2=0.775329 S2-1=0. 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