Gaussian 09 GINC-KIMIK2019 CBGUSER 000254248 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30051.inp" -scrdir="/scratch/" chk=000254248.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 6 6 8 9 10 10 10 7 10 7 5 9 8 9 6 7 8 11 12 13 14 15 16 1.3625 1.4575 1.211 1.3595 1.3636 1.3557 1.3688 1.4038 1.5075 1.4077 1.0923 1.0985 1.1032 1.0942 1.0942 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 5 8 3 3 6 5 5 8 1 1 2 4 4 6 3 3 4 1 1 1 14 14 15 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 9 6 7 7 8 11 11 2 5 5 6 12 12 4 13 13 14 15 16 15 16 16 115.8899 116.7531 117.2263 122.2294 119.3987 118.3719 117.0979 120.9406 121.9615 123.0484 111.9377 125.0139 121.7212 116.7817 121.4971 124.9721 117.4347 117.5932 109.7243 109.7252 101.8649 110.9383 112.1045 112.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 10 10 7 7 7 9 9 5 5 9 9 8 8 3 3 7 7 3 3 6 6 5 5 11 11 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 10 10 10 5 5 9 9 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 2 5 14 15 16 6 7 4 13 6 12 3 13 8 11 8 11 1 2 1 2 4 12 4 12 0.0086 179.9813 61.0694 -61.0612 -179.9965 0.0034 179.9964 -0.0049 -179.9894 -0.0024 179.9981 0.0045 179.9889 -0.0016 179.9959 -179.9947 0.0029 0.1419 -179.8861 -179.8649 0.1072 0.0011 -179.9994 -179.9964 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2498 LenP2D= 9123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.91D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00931 0.01586 0.02011 0.02043 0.02074 0.02144 0.02167 0.02182 0.02188 0.05666 0.10102 0.10655 0.13261 0.15973 0.16000 0.16006 0.16023 0.16330 0.22036 0.22307 0.22917 0.24542 0.24854 0.26236 0.27528 0.29678 0.33506 0.33786 0.33870 0.34204 0.34329 0.34592 0.37087 0.42392 0.43759 0.48317 0.49943 0.50461 0.51969 0.53561 0.78952 RFO step: Lambda=-1.34131088D-07. 1 2 0.00025298 0.00000008 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 2.60694 2.80523 2.37595 2.58777 2.57773 2.58714 2.58576 2.67652 2.85024 2.66924 2.06485 2.06921 2.06758 2.08421 2.08421 2.07506 2.01294 2.02428 2.02046 2.13027 2.09241 2.06050 2.04199 2.10081 2.14039 2.16452 1.97334 2.14533 2.13452 2.02753 2.12114 2.21485 2.03505 2.03329 1.92273 1.92274 1.82350 1.90635 1.94374 1.94374 0.00018 3.14145 1.05217 -1.05213 -3.14158 0.00009 -3.14154 -0.00019 -3.14127 -0.00007 3.14150 0.00018 3.14126 0.00001 3.14156 -3.14155 0.00000 0.00061 -3.14130 -3.14102 0.00026 -0.00002 -3.14158 -3.14156 0.00006 -0.00020 0.00013 0.00004 0.00002 0.00001 0.00000 -0.00004 0.00003 0.00008 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00013 0.00004 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00013 -0.00005 0.00000 0.00000 0.00001 -0.00005 -0.00005 -0.00001 0.00008 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00003 -0.00007 0.00004 -0.00004 0.00010 -0.00005 -0.00001 -0.00006 0.00007 -0.00002 0.00001 0.00001 -0.00006 -0.00006 -0.00009 0.00003 0.00008 0.00008 -0.00016 0.00015 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00017 0.00013 -0.00016 0.00014 -0.00001 0.00000 -0.00001 0.00000 -0.00039 0.00032 0.00005 0.00006 0.00002 0.00001 -0.00009 0.00009 0.00032 0.00000 0.00002 -0.00003 -0.00006 0.00004 0.00004 -0.00002 -0.00010 -0.00003 0.00003 -0.00005 0.00007 -0.00003 0.00004 -0.00006 0.00003 0.00015 0.00001 -0.00016 -0.00004 0.00003 0.00001 0.00005 -0.00011 0.00006 -0.00016 -0.00016 -0.00001 0.00017 0.00007 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00023 -0.00024 0.00064 -0.00085 0.00019 0.00028 -0.00062 0.00087 -0.00012 -0.00002 -0.00011 -0.00001 -0.00019 -0.00013 -0.00019 -0.00014 0.00014 0.00005 0.00004 -0.00005 -0.00049 0.00046 0.00009 0.00005 0.00004 0.00002 -0.00011 0.00008 0.00019 -0.00005 0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00007 0.00001 0.00006 0.00006 -0.00013 0.00007 0.00010 0.00010 -0.00021 -0.00005 -0.00002 0.00008 0.00003 -0.00010 0.00007 -0.00021 -0.00022 -0.00009 0.00019 0.00015 0.00015 -0.00018 0.00018 -0.00002 0.00002 0.00000 -0.00022 -0.00022 0.00061 -0.00083 0.00019 0.00027 -0.00059 0.00085 -0.00011 -0.00001 -0.00012 -0.00002 -0.00036 0.00000 -0.00035 0.00000 0.00013 0.00005 0.00003 -0.00006 2.60645 2.80569 2.37605 2.58782 2.57777 2.58716 2.58565 2.67660 2.85043 2.66919 2.06488 2.06919 2.06753 2.08420 2.08420 2.07503 2.01292 2.02427 2.02050 2.13020 2.09242 2.06056 2.04205 2.10067 2.14046 2.16462 1.97344 2.14512 2.13447 2.02750 2.12121 2.21487 2.03495 2.03336 1.92252 1.92252 1.82341 1.90654 1.94389 1.94389 0.00000 -3.14155 1.05215 -1.05211 -3.14158 -0.00014 3.14142 0.00042 3.14108 0.00012 -3.14142 -0.00041 -3.14108 -0.00010 3.14154 3.14152 -0.00002 0.00025 -3.14130 -3.14137 0.00026 0.00011 -3.14153 -3.14154 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000034 0.000902 0.000253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.372424e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 5 5 6 6 8 9 10 10 10 7 10 7 5 9 8 9 6 7 8 11 12 13 14 15 16 1.3795 1.4845 1.2573 1.3694 1.3641 1.3691 1.3683 1.4164 1.5083 1.4125 1.0927 1.095 1.0941 1.1029 1.1029 1.0981 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 5 8 3 3 6 5 5 8 1 1 2 4 4 6 3 3 4 1 1 1 14 14 15 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 9 9 6 7 7 8 11 11 2 5 5 6 12 12 4 13 13 14 15 16 15 16 16 115.3329 115.983 115.7636 122.0554 119.8865 118.0581 116.9975 120.3673 122.6352 124.0177 113.0639 122.9184 122.2991 116.1688 121.5321 126.9014 116.5995 116.4991 110.1643 110.1648 104.4787 109.2256 111.368 111.3681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 10 10 7 7 7 9 9 5 5 9 9 8 8 3 3 7 7 3 3 6 6 5 5 11 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 10 10 10 5 5 9 9 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 2 5 14 15 16 6 7 4 13 6 12 3 13 8 11 8 11 1 2 1 2 4 12 4 0.0101 -180.0081 60.2847 -60.2826 -179.9991 0.0049 180.0027 -0.011 180.0184 -0.0038 -180.0055 0.0104 -180.0189 0.0005 179.9979 180.0027 0.0 0.0348 -179.9832 -179.9673 0.0147 -0.0011 -179.9993 -179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.263267 0.000000 2.684997 3.601461 0.000000 4.951351 5.055055 2.423340 0.000000 2.379803 2.415297 1.359470 2.761662 0.000000 3.666935 2.879645 2.419569 2.413793 1.403786 0.000000 1.362492 1.210961 2.476399 4.269037 1.507454 2.500836 0.000000 4.777592 4.281998 2.771973 1.355653 2.398482 1.407749 3.778818 0.000000 4.048484 4.730091 1.363612 1.368762 2.318740 2.722116 3.710489 2.325763 0.000000 1.457543 2.675759 4.141807 6.387191 3.729081 4.886421 2.390620 6.110869 5.505414 0.000000 4.042575 2.596845 3.404902 3.407202 2.177268 1.092305 2.709864 2.191538 3.814370 5.033950 0.000000 5.784069 5.001973 3.869836 2.094386 3.413234 2.191858 4.687169 1.098478 3.311322 7.063110 2.559885 0.000000 4.670109 5.683796 2.112524 2.118839 3.313494 3.825334 4.586666 3.319072 1.103218 6.094713 4.917586 4.204505 0.000000 2.097210 2.675161 4.638052 6.759844 4.075893 5.095248 2.684551 6.371092 5.975391 1.094227 5.108185 7.262738 6.624428 0.000000 2.097223 2.674961 4.638898 6.759542 4.075671 5.093994 2.684506 6.370028 5.975906 1.094229 5.106210 7.261233 6.625530 1.802897 0.000000 1.996115 3.723437 4.471863 6.849892 4.372717 5.654779 3.236432 6.767504 5.805224 1.096692 5.942428 7.780106 6.215270 1.817471 1.817480 0.000000 3.6138950 0.8415631 0.6856397 -9.98506 -9.98419 -9.97213 -9.95542 -9.94571 -1.04612 -0.96263 -0.93314 -0.84125 -0.75265 -0.68907 -0.62745 -0.61635 -0.54089 -0.50396 -0.48612 -0.44876 -0.43826 -0.43172 -0.41778 -0.40582 -0.38545 -0.38170 -0.37408 -0.31349 -0.30446 -0.28201 -0.27097 -0.26280 -0.24868 -0.21112 -0.11778 -0.08783 -0.02086 0.04507 0.06736 0.08745 0.10229 0.12486 0.12920 0.13808 0.16183 0.17281 0.18107 0.18941 0.21315 0.21343 0.23055 0.24062 0.24291 0.25576 0.27085 0.28399 0.28665 0.30932 0.30941 0.31451 0.34604 0.36638 0.37945 0.39216 0.40816 0.40869 0.42660 0.44904 0.46981 0.51895 0.54442 0.56202 0.58362 0.59785 0.63428 0.64192 0.64375 0.67549 0.69960 0.75363 0.77004 0.79669 0.82368 0.82494 0.84157 0.86550 0.90160 0.94074 1.01857 1.04733 1.06797 1.09326 1.09811 1.15789 1.23540 1.27859 1.40727 1.42083 1.63253 1.73605 22.28889 22.43875 22.46888 22.50510 22.56896 22.67091 31.46635 31.50246 41.50023 41.53919 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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-0.00002 -0.00001 0.00001 -0.03116 -0.00017 -0.03190 -0.01096 -0.02145 0.00073 0.04053 0.14975 -0.00031 -0.05744 -0.03278 -0.00059 0.02009 -0.06584 0.00004 0.00282 0.07653 0.03754 0.00013 -0.01062 0.00153 0.00916 -0.02299 -0.09751 -0.00220 -0.00004 -0.01042 0.00013 0.00265 -0.02345 0.00996 -0.05406 -0.00159 -0.00001 0.00777 0.00552 0.04999 -0.01176 0.00008 -0.00230 0.13319 0.00030 0.16932 0.07745 0.19293 0.14383 0.00421 0.15113 -0.24533 -0.18476 0.13018 -0.00398 0.00011 -0.23378 -0.33711 1.22347 0.46661 0.29763 0.20164 0.14924 0.03560 0.14267 0.13065 0.00542 -0.00056 0.00498 0.02150 -0.00568 -0.00314 -0.00081 0.00105 0.00605 0.00505 -0.00041 -0.00031 -0.00011 -0.00006 -0.00061 0.00010 0.00109 0.00027 0.00242 0.00052 0.00234 0.00816 -0.00171 -0.00159 -0.00402 0.00475 -0.00495 -0.00472 0.02138 0.00846 -0.00076 0.00001 0.01231 0.06138 -0.05044 0.00001 -0.00153 0.15987 -0.00006 -0.11320 0.00008 -0.00006 -0.00002 0.01686 0.01143 -0.00116 -0.00007 -0.00002 0.00003 -0.19899 -0.00103 -0.41043 0.14839 -0.15966 -0.00703 0.22847 1.75133 -0.00429 -1.03004 -0.30887 -0.02184 0.78158 -0.42127 0.00011 0.04052 0.82806 0.08556 -0.00068 -0.31642 -0.08447 -0.54192 -0.10951 -1.09390 -0.46769 -0.00209 -0.60635 -0.02901 -0.52332 -0.20389 -0.19999 -0.34696 -0.23140 -0.00021 0.13938 -0.23326 0.14912 0.09343 0.00220 -0.33707 -0.04321 0.00133 0.39324 -0.64923 0.19470 -0.60775 -0.02406 -1.13877 0.59287 0.09247 -0.29941 0.30494 0.00007 0.40619 0.67751 -2.22786 -0.84834 -0.23802 -0.32711 -0.07143 -0.08379 0.23279 0.04619 -0.02511 0.01090 -0.02891 -0.11870 0.04613 0.01391 0.00588 0.00978 0.04078 0.00074 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13236 0.85927 0.95429 0.87780 1.01449 1.17473 1.24669 0.17119 0.33241 0.46028 1.13245 0.85922 0.97391 0.83732 1.27201 1.12193 1.01580 0.38076 0.24924 0.36854 1.15980 0.83022 0.89617 0.74799 1.03411 1.07528 0.80531 0.01076 0.14795 0.26772 1.15981 0.83031 0.89785 0.72688 1.17154 0.94066 0.80216 0.27302 -0.09938 0.28284 1.17439 0.81395 0.77269 0.39861 0.91493 0.89414 0.76974 0.00799 0.00875 0.21972 1.17437 0.81407 0.76046 0.50253 0.92594 0.96156 0.73737 -0.02151 0.16207 0.21692 1.17450 0.81390 0.80643 0.19016 0.91376 0.83171 0.75120 0.07662 0.07258 0.15811 1.17445 0.81416 0.77488 0.47987 0.94703 0.90371 0.72670 0.14932 0.08381 0.20732 1.17449 0.81422 0.78737 0.48896 0.85534 0.95545 0.73811 0.18926 0.15053 0.19971 1.17434 0.81429 0.75474 0.66808 0.67144 0.99193 0.98439 0.05140 0.19746 0.19540 0.50633 0.22001 0.51276 0.23032 0.50949 0.23535 0.51311 0.24457 0.51311 0.24459 0.51346 0.24536 1.1478 -0.6542 0.0038 1.3212 -53.2483 -57.9145 -56.9906 7.0077 0.0096 -0.0135 2.8029 -1.8634 -0.9395 7.0077 0.0096 -0.0135 64.7194 -0.7114 0.0808 -25.2843 6.8480 0.0408 2.3461 -1.3706 0.0620 -0.0118 -1552.9440 -381.2683 -61.1270 83.4101 0.2381 1.7024 -0.0795 0.1547 -0.0465 -300.7492 -270.7041 -81.8073 -0.0992 0.1114 -7.1392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.329085 0.000000 2.732300 3.645420 0.000000 5.014700 5.079867 2.444273 0.000000 2.410044 2.432460 1.369390 2.788965 0.000000 3.703647 2.864370 2.437226 2.436404 1.416354 0.000000 1.379533 1.257301 2.491684 4.297071 1.508284 2.508114 0.000000 4.821701 4.273336 2.786074 1.369054 2.411964 1.412500 3.789765 0.000000 4.095716 4.749265 1.364077 1.368327 2.317898 2.718835 3.716341 2.318434 0.000000 1.484464 2.734558 4.216720 6.469644 3.773445 4.926548 2.420582 6.163538 5.580174 0.000000 4.061350 2.547657 3.419073 3.433144 2.182832 1.092673 2.706188 2.203126 3.811352 5.045846 0.000000 5.823764 4.980768 3.880292 2.096552 3.424371 2.193596 4.695776 1.094978 3.300433 7.107379 2.574447 0.000000 4.710343 5.701715 2.096256 2.098899 3.301909 3.812949 4.584366 3.302083 1.094115 6.171507 4.905458 4.183981 0.000000 2.132795 2.719337 4.714832 6.837958 4.118342 5.126698 2.715410 6.415450 6.048523 1.102916 5.107720 7.296463 6.701892 0.000000 2.132801 2.719194 4.714981 6.837831 4.118255 5.126365 2.715402 6.415155 6.048556 1.102917 5.107236 7.296063 6.702132 1.798322 0.000000 2.055357 3.797662 4.609343 6.997317 4.464947 5.741082 3.294774 6.875912 5.952737 1.098075 5.990172 7.877688 6.373281 1.817891 1.817892 0.000000 3.5609935 0.8259300 0.6733428 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2495 LenP2D= 9088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.401377004247 -491.442789585079 -0.041412580832 -491.477572239988 -0.034782654909 -491.227423049757 0.250149190231 -491.523613508057 -0.296190458300 -491.539766099003 -0.016152590947 -491.547527857568 -0.007761758565 -491.547747424886 -0.000219567318 -491.547755865043 -0.000008440157 -491.547761101421 -0.000005236378 -491.547747012426 0.000014088994 -491.547746960944 0.000000051482 -491.547747070263 -0.000000109319 -491.547747082907 -0.000000012644 -491.547747092973 -0.000000010066 -491.547747093410 -0.000000000437 -491.547747093427 -0.000000000017 -491.547747093426 0.000000000001 -491.547747093 18 4.897504791377e+02 -2.131088326940e+03 6.586892531356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031585. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51580079e-01 -2.57394497e-01 1.48742602e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.008707548 0.015734354 0.000017902 0.023031378 -0.065685155 -0.000115099 -0.002395652 0.012221927 0.000005211 -0.010822871 0.012125304 0.000008309 0.004501674 -0.000673687 -0.000018071 -0.001209256 -0.010123090 0.000000294 -0.027873721 0.048945018 0.000113402 -0.000759580 -0.006124705 0.000007312 0.001602470 -0.004118221 -0.000025431 0.002292070 0.009180888 0.000011264 0.001061368 -0.000125927 -0.000002901 0.001052036 0.001997727 -0.000002228 0.001870700 -0.006326585 0.000011509 0.004783191 -0.003127961 -0.003259493 0.004781657 -0.003140009 0.003249271 0.006792084 -0.000759879 -0.000001251 0.065685155 0.013855727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -491.552651993998 -491.552807401122 -0.000155407125 -491.552771344314 0.000036056808 -491.552811890261 -0.000040545947 -491.552813264445 -0.000001374184 -491.552817605419 -0.000004340974 -491.552817620813 -0.000000015394 -491.552817650093 -0.000000029280 -491.552817671699 -0.000000021607 -491.552817678393 -0.000000006694 -491.552817679032 -0.000000000639 -491.552817679039 -0.000000000007 -491.552817679052 -0.000000000013 -491.552817679 13 4.894075030740e+02 -2.121916592779e+03 6.543304343636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21030948. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823654 -18.777594 -14.031720 -14.031021 -10.047365 -9.988112 -9.983808 -9.973218 -9.960620 -9.948080 -1.027558 -0.947466 -0.930522 -0.840459 -0.750806 -0.685803 -0.628483 -0.615218 -0.542986 -0.501295 -0.484715 -0.440713 -0.438647 -0.429343 -0.418049 -0.403639 -0.383913 -0.381172 -0.367545 -0.316302 -0.302677 -0.281826 -0.271359 -0.263453 -0.247998 -0.216213 -0.123747 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13242 0.85923 0.95746 0.89079 1.00428 1.16084 1.24450 0.18302 0.33557 0.46034 1.13255 0.85914 0.97716 0.85963 1.27536 1.08454 1.01111 0.40466 0.25825 0.38092 1.15984 0.83019 0.89833 0.75665 1.02281 1.07394 0.80665 0.00705 0.15695 0.26880 1.15986 0.83024 0.90179 0.74010 1.16024 0.93595 0.80141 0.26886 -0.09315 0.28292 1.17442 0.81396 0.77264 0.40835 0.90797 0.89135 0.76654 -0.00844 0.01209 0.22196 1.17439 0.81407 0.76087 0.50710 0.92166 0.95820 0.73479 -0.02034 0.15890 0.21697 1.17460 0.81391 0.80573 0.22939 0.90036 0.81737 0.73736 0.06828 0.06139 0.16914 1.17447 0.81416 0.77543 0.48353 0.94390 0.90240 0.72305 0.14892 0.08210 0.21099 1.17448 0.81421 0.78861 0.48074 0.85883 0.95836 0.73689 0.19247 0.15463 0.20078 1.17437 0.81431 0.75278 0.67704 0.66196 0.98716 0.98051 0.05522 0.19903 0.19889 0.50518 0.21797 0.51401 0.22741 0.51399 0.22813 0.50917 0.24582 0.50917 0.24582 0.51229 0.24465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.228466 -0.243313 0.018798 0.011771 0.039165 -0.226605 0.222468 -0.258954 -0.359997 -0.501264 0.276844 0.258587 0.257881 0.245009 0.245007 0.243066 0.00000 5.14666547e-01 -2.41227388e-01 1.64091849e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3082 -0.6131 0.0004 1.4447 -52.2128 -58.4342 -57.2718 7.2613 0.0027 -0.0038 3.7601 -2.4612 -1.2989 7.2613 0.0027 -0.0038 73.1657 -2.7312 0.0474 -24.6879 7.5807 0.0116 2.6592 -1.6403 0.0258 -0.0074 -1557.3626 -388.3442 -61.6927 86.2211 0.1333 0.9532 -0.0421 0.1103 -0.0377 -304.6057 -276.8566 -82.6879 -0.0395 0.0580 -7.8026 0 -491.5528177 7.344E-9 6.82E-5 2.7955571,-1.8298582,-0.9656989,5.398588,0.0020304,-0.0028268 C01 [X(C6H6N2O2)] 0.5146665 -0.2412274 0.0001641 @ -0.000244167 -0.000150075 -0.000009897 -0.000012158 -0.000054690 -0.000011368 -0.000000792 0.000030132 0.000013963 0.000040497 0.000040341 0.000013266 -0.000036593 0.000002735 -0.000007506 -0.000047742 -0.000005783 -0.000002653 0.000212686 0.000209953 0.000030777 -0.000008617 -0.000016905 0.000007258 -0.000063629 -0.000027245 -0.000048180 0.000171620 -0.000009724 -0.000000809 0.000008838 -0.000003012 0.000000036 0.000002206 0.000010134 -0.000003165 0.000020242 -0.000009582 0.000018138 -0.000016879 -0.000004008 -0.000013554 -0.000017947 -0.000004331 0.000013909 -0.000007567 -0.000007942 -0.000000214 132.07639999999998 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000254248 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30449.inp" -scrdir="/scratch/" chk=000254248-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000070 0.001025 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.002250e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.6258208805 112 264 112 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.329085 0.000000 2.732300 3.645420 0.000000 5.014700 5.079867 2.444273 0.000000 2.410045 2.432461 1.369390 2.788964 0.000000 3.703648 2.864371 2.437227 2.436403 1.416355 0.000000 1.379534 1.257301 2.491684 4.297071 1.508284 2.508114 0.000000 4.821702 4.273336 2.786074 1.369055 2.411964 1.412500 3.789765 0.000000 4.095716 4.749265 1.364077 1.368327 2.317897 2.718835 3.716341 2.318434 0.000000 1.484464 2.734558 4.216720 6.469643 3.773446 4.926548 2.420582 6.163538 5.580174 0.000000 4.061351 2.547657 3.419074 3.433144 2.182832 1.092673 2.706188 2.203126 3.811352 5.045847 0.000000 5.823765 4.980768 3.880292 2.096552 3.424371 2.193595 4.695776 1.094978 3.300433 7.107380 2.574446 0.000000 4.710343 5.701715 2.096257 2.098898 3.301909 3.812949 4.584366 3.302083 1.094115 6.171507 4.905458 4.183981 0.000000 2.132795 2.719337 4.714831 6.837957 4.118342 5.126698 2.715409 6.415449 6.048523 1.102916 5.107720 7.296463 6.701892 0.000000 2.132801 2.719194 4.714981 6.837831 4.118255 5.126366 2.715402 6.415155 6.048556 1.102917 5.107237 7.296063 6.702132 1.798321 0.000000 2.055357 3.797662 4.609343 6.997316 4.464947 5.741082 3.294774 6.875913 5.952737 1.098075 5.990172 7.877689 6.373281 1.817891 1.817892 0.000000 C6H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:10,6,8,9,5,7,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.1/rA:16OO1N2N2C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s1s2s5;s4s6;s3s4;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 3.5609929 0.8259300 0.6733428 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2495 LenP2D= 9088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.99D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.404955561819 -491.440543260349 -0.035587698530 -491.462449958652 -0.021906698303 -491.231906622914 0.230543335738 -491.535042609749 -0.303135986835 -491.551187254919 -0.016144645170 -491.552747320452 -0.001560065533 -491.552818101411 -0.000070780958 -491.552827607940 -0.000009506529 -491.552829928815 -0.000002320875 -491.552823351860 0.000006576955 -491.552823286250 0.000000065610 -491.552823400716 -0.000000114466 -491.552823413416 -0.000000012700 -491.552823423416 -0.000000009999 -491.552823423562 -0.000000000146 -491.552823423572 -0.000000000011 -491.552823423569 0.000000000003 -491.552823424 18 4.894074759048e+02 -2.121916502676e+03 6.543303824675e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21031132. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21022109. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 2.09D+02 9.03D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 1.27D+02 2.73D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 8.42D-01 1.14D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 1.08D-03 4.22D-03. 37 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 2.65D-07 9.74D-05. 10 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 2.65D-11 9.20D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 3.58D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.141 1.023 87.663 0.002 0.002 39.516 201.784 -2.253 203.877 0.010 0.002 58.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT342.800S 2018-02-14T12:16:02.000+01:00 -18.82366 -18.77759 -14.03172 -14.03102 -10.04737 -9.98811 -9.98381 -9.97322 -9.96062 -9.94808 -1.02756 -0.94747 -0.93052 -0.84046 -0.75081 -0.68580 -0.62848 -0.61522 -0.54299 -0.50130 -0.48472 -0.44071 -0.43865 -0.42934 -0.41805 -0.40364 -0.38391 -0.38117 -0.36755 -0.31630 -0.30268 -0.28183 -0.27136 -0.26345 -0.24800 -0.21621 -0.12375 -0.08821 -0.02945 0.03123 0.06129 0.08425 0.10216 0.12448 0.12923 0.13473 0.15648 0.16447 0.17810 0.18163 0.20840 0.21600 0.22524 0.24114 0.24148 0.25212 0.26125 0.28163 0.28602 0.30603 0.30957 0.31299 0.33602 0.36849 0.37862 0.38645 0.40248 0.40888 0.42190 0.44521 0.45692 0.49575 0.54309 0.54770 0.57864 0.59255 0.63170 0.63985 0.64106 0.66741 0.69402 0.74538 0.76751 0.79126 0.81904 0.82068 0.84216 0.86550 0.90397 0.94241 1.01466 1.03406 1.06136 1.08767 1.10105 1.16329 1.23176 1.28049 1.39976 1.42389 1.63214 1.72322 22.28259 22.43844 22.46386 22.49725 22.56619 22.66172 31.46450 31.49886 41.49202 41.53062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.228463 -0.243308 0.018824 0.011798 0.039152 -0.226593 0.222463 -0.258978 -0.360037 -0.501277 0.276854 0.258590 0.257884 0.245012 0.245010 0.243071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.228463 -0.243308 0.018824 0.011798 0.039152 0.050261 0.222463 -0.000389 -0.102153 0.231816 0.00000 -5.10216356e-01 2.50484845e-01 2.99733756e-04 1.14140838e+02 1.02251242e+00 8.76625122e+01 2.22316820e-03 2.43814431e-03 3.95163225e+01 -7.2296 -5.1107 -0.0005 -0.0003 0.0003 9.3218 42.6606 89.9469 111.0017 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.6566 89.9348 111.0010 150.0196 195.6822 294.9921 342.8324 347.0956 457.6560 467.5324 645.2020 681.4416 689.5869 782.6494 793.5962 870.2420 917.4753 941.3724 952.7925 999.5925 1049.1218 1100.1911 1113.1432 1144.0863 1153.7134 1223.0474 1270.2225 1281.5423 1375.4676 1419.6663 1429.0154 1453.3244 1459.1376 1515.5184 1540.5131 1607.6165 3007.0272 3109.4815 3148.6604 3157.8729 3167.7303 3186.7729 4.9124 1.2579 2.9780 4.4291 5.2084 4.8805 6.5308 2.8908 5.1157 8.7919 8.3527 7.2118 4.2488 6.3007 4.3095 1.5169 7.9077 9.7888 1.4258 1.4432 1.9068 4.5771 1.2656 2.2533 1.5742 12.0086 2.0909 4.0483 1.4859 1.3088 1.5909 1.0493 1.0521 5.8380 6.0125 9.8689 1.0297 1.1046 1.0912 1.1048 1.0930 1.0968 0.0053 0.0060 0.0216 0.0587 0.1175 0.2502 0.4522 0.2052 0.6313 1.1323 2.0486 1.9731 1.1904 2.2739 1.5991 0.6768 3.9218 5.1110 0.7626 0.8496 1.2365 3.2642 0.9239 1.7377 1.2346 10.5835 1.9877 3.9174 1.6563 1.5541 1.9141 1.3058 1.3198 7.9002 8.4068 15.0274 5.4858 6.2924 6.3739 6.4911 6.4618 6.5628 4.3207 0.6636 0.0419 3.4417 11.2677 22.9212 0.4084 2.4046 0.4435 1.3484 15.7048 14.7167 31.8891 3.1831 1.0839 27.2377 10.3781 0.4557 0.1488 0.8668 16.2840 117.2986 0.0172 15.2503 41.6019 8.3530 8.6563 222.3214 35.8171 29.1806 7.2563 16.0656 9.4278 29.6279 33.7647 137.8337 27.5303 24.1471 14.5719 12.4200 13.6427 2.6140 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.30 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 -0.26 0.00 0.00 -0.39 0.00 0.00 0.31 0.03 0.27 -0.02 -0.03 -0.27 -0.02 0.00 0.00 -0.49 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.03 0.02 -0.48 -0.40 -0.02 0.48 -0.40 0.00 0.00 0.42 0.00 0.00 0.17 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 0.15 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 -0.10 0.24 0.35 -0.02 -0.24 -0.35 -0.02 0.00 0.00 -0.65 0.14 0.04 0.00 -0.11 0.10 0.00 -0.13 0.11 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