Gaussian 09 GINC-KIMIK2028 CBGUSER 000239692 EM64L-G09RevD.01 4-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 136.0651 0 1 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20629.inp" -scrdir="/scratch/" chk=000239692.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 000239692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 4 5 5 6 6 7 7 9 10 14 8 10 6 9 12 8 9 7 10 8 11 13 1.379 0.9986 1.2049 1.2015 1.4056 1.4191 1.0214 1.4438 1.3021 1.3547 1.4999 1.488 1.0935 1.1038 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 10 6 6 9 8 4 4 7 6 6 8 2 2 5 4 4 5 1 1 3 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 9 12 12 9 7 10 10 8 11 11 5 7 7 5 13 13 3 6 6 112.6167 117.8346 119.5754 122.59 121.8827 121.106 117.9146 120.9793 120.873 122.5931 116.5339 120.6109 124.4496 114.9396 123.364 115.4292 121.2067 120.8394 109.8171 129.3436 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 D26 14 14 9 9 12 12 6 6 12 12 9 9 8 8 4 4 10 10 4 4 7 7 6 6 11 11 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 6 6 6 6 9 9 9 9 8 8 9 9 7 7 7 7 10 10 10 10 8 8 8 8 3 6 7 10 7 10 5 13 5 13 2 7 4 13 8 11 8 11 1 3 1 3 2 5 2 5 -0.0133 -179.9855 0.0068 -179.9899 -179.9873 0.016 -0.0083 179.989 179.9856 -0.017 -179.9981 0.0105 -0.0008 -179.998 0.0032 -179.9967 179.9998 -0.0001 -0.03 -179.9992 179.9733 0.0041 179.9972 -0.0116 -0.0028 179.9883 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 70 100 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2226 LenP2D= 8330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.24D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00997 0.01245 0.01521 0.01651 0.01745 0.01912 0.01967 0.02117 0.02266 0.05948 0.14557 0.14731 0.16044 0.16346 0.20339 0.22395 0.23574 0.23903 0.25020 0.25699 0.29125 0.32471 0.33347 0.33793 0.34428 0.38345 0.39821 0.43417 0.44161 0.48121 0.49543 0.51420 0.61188 0.80456 1.00998 RFO step: Lambda=-7.58219536D-07. 1 2 3 0.00080709 0.00000142 0.00000000 0.00000199 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 D26 2.66095 1.87760 2.38479 2.35484 2.64157 2.63045 1.93378 2.73857 2.48934 2.60569 2.81402 2.79934 2.06513 2.07293 1.92518 2.07819 2.07339 2.13160 2.08015 2.08693 2.05899 2.13726 2.10742 2.09537 2.08040 2.11273 2.13974 2.03072 2.18296 2.01539 2.08484 2.15283 1.92172 2.20863 0.00012 3.14148 0.00013 -3.14141 3.14157 0.00002 -0.00015 3.14141 -3.14158 -0.00002 3.14085 0.00048 -0.00017 3.14145 0.00020 -3.14148 -3.14144 0.00006 0.00012 3.14147 -3.14142 -0.00007 -3.14085 -0.00050 0.00083 3.14118 -0.00002 -0.00008 -0.00027 -0.00025 0.00007 -0.00007 0.00001 -0.00020 -0.00012 -0.00020 0.00011 0.00024 0.00003 -0.00003 -0.00001 0.00001 -0.00005 0.00004 0.00006 -0.00002 -0.00005 0.00007 -0.00001 0.00009 -0.00008 0.00011 -0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00018 -0.00010 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00012 -0.00002 -0.00022 -0.00006 -0.00011 0.00016 -0.00002 0.00019 -0.00022 -0.00002 0.00037 0.00023 0.00002 -0.00001 0.00021 -0.00003 -0.00005 0.00008 0.00014 0.00003 0.00009 -0.00012 0.00008 0.00001 -0.00010 0.00006 0.00018 -0.00023 0.00001 -0.00017 0.00016 0.00011 0.00008 -0.00018 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00011 -0.00028 -0.00044 0.00038 -0.00019 0.00001 -0.00087 0.00004 -0.00049 0.00009 0.00057 0.00008 -0.00006 -0.00002 0.00001 -0.00028 0.00027 0.00019 -0.00009 -0.00028 0.00037 -0.00002 0.00074 -0.00072 0.00039 -0.00039 0.00000 -0.00008 0.00020 -0.00012 0.00030 -0.00030 0.00000 0.00007 -0.00004 -0.00060 -0.00082 0.00012 -0.00011 0.00070 0.00081 -0.00005 0.00007 0.00369 -0.00226 0.00082 0.00070 -0.00095 -0.00052 -0.00071 -0.00028 0.00011 0.00000 -0.00012 -0.00023 -0.00369 0.00235 -0.00412 0.00192 -0.00019 -0.00013 -0.00050 -0.00050 0.00027 -0.00003 0.00000 -0.00069 -0.00018 -0.00051 0.00047 0.00079 0.00009 -0.00007 0.00018 -0.00002 -0.00033 0.00035 0.00033 -0.00006 -0.00018 0.00025 0.00006 0.00075 -0.00081 0.00044 -0.00022 -0.00023 -0.00007 0.00003 0.00004 0.00041 -0.00023 -0.00018 0.00003 0.00001 -0.00060 -0.00082 0.00012 -0.00011 0.00070 0.00081 -0.00005 0.00007 0.00369 -0.00225 0.00082 0.00070 -0.00095 -0.00051 -0.00071 -0.00028 0.00006 0.00004 -0.00017 -0.00019 -0.00370 0.00235 -0.00412 0.00192 2.66076 1.87746 2.38428 2.35434 2.64184 2.63041 1.93378 2.73788 2.48916 2.60517 2.81449 2.80013 2.06523 2.07285 1.92537 2.07817 2.07306 2.13196 2.08048 2.08686 2.05881 2.13751 2.10748 2.09612 2.07958 2.11317 2.13952 2.03049 2.18289 2.01542 2.08488 2.15324 1.92150 2.20845 0.00015 3.14148 -0.00047 3.14095 -3.14150 -0.00009 0.00054 -3.14096 3.14156 0.00005 -3.13864 -0.00177 0.00065 -3.14104 -0.00074 3.14119 3.14103 -0.00022 0.00018 3.14151 -3.14159 -0.00026 3.13864 0.00184 -0.00329 -3.14009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000084 0.003598 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.433173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 4 4 5 5 6 6 7 7 9 10 14 8 10 6 9 12 8 9 7 10 8 11 13 1.4081 0.9936 1.262 1.2461 1.3979 1.392 1.0233 1.4492 1.3173 1.3789 1.4891 1.4813 1.0928 1.0969 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 10 6 6 9 8 4 4 7 6 6 8 2 2 5 4 4 5 1 1 3 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 9 12 12 9 7 10 10 8 11 11 5 7 7 5 13 13 3 6 6 110.3048 119.0717 118.7965 122.1318 119.1839 119.5722 117.9716 122.4562 120.7462 120.0558 119.1979 121.0502 122.5981 116.3516 125.0744 115.4731 119.4526 123.3482 110.1067 126.5451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 14 14 9 9 12 12 6 6 12 12 9 9 8 8 4 4 10 10 4 4 7 7 6 6 11 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 10 10 6 6 6 6 9 9 9 9 8 8 9 9 7 7 7 7 10 10 10 10 8 8 8 3 6 7 10 7 10 5 13 5 13 2 7 4 13 8 11 8 11 1 3 1 3 2 5 2 0.0067 179.9933 0.0076 180.0102 -180.0015 0.0011 -0.0088 -180.0103 180.0006 -0.0009 -180.0424 0.0277 -0.01 -180.0084 0.0116 180.0063 180.0088 0.0035 0.0071 179.9932 -179.9902 -0.004 180.0424 -0.0289 0.0476 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; 0.000000 5.939680 0.000000 2.245925 5.273846 0.000000 2.626013 4.049737 3.638503 0.000000 4.895110 2.303879 5.167611 2.396212 0.000000 2.356641 3.585632 2.445032 1.405623 2.795854 0.000000 3.625836 2.386284 2.968016 2.403889 2.471989 1.354746 0.000000 4.824709 1.204851 4.452878 2.845450 1.443811 2.473564 1.488049 0.000000 4.044940 3.482281 4.850824 1.419105 1.302116 2.419173 2.769755 2.401265 0.000000 1.379038 4.869485 1.201515 2.489845 4.294280 1.499862 2.485299 3.863111 3.785878 0.000000 4.069916 2.658143 2.753129 3.412237 3.452038 2.151046 1.093483 2.205399 3.861815 2.740163 0.000000 2.227442 5.071085 3.849273 1.021390 3.317557 2.106236 3.317469 3.866840 2.149075 2.648228 4.245330 0.000000 4.616398 4.398710 5.761606 2.139517 2.098416 3.393591 3.871284 3.414839 1.103824 4.628488 4.964134 2.447027 0.000000 0.998555 6.801478 2.381518 3.624288 5.879127 3.256042 4.438358 5.726964 5.043013 1.989468 4.716067 3.165756 5.588616 0.000000 2.8343321 0.9400772 0.7059359 -10.07939 -10.01176 -10.01115 -10.00782 -9.94426 -1.07588 -0.98984 -0.98568 -0.94103 -0.84608 -0.76411 -0.67290 -0.62531 -0.58992 -0.55751 -0.52060 -0.46545 -0.45711 -0.45365 -0.44571 -0.41398 -0.41297 -0.38066 -0.36231 -0.36063 -0.32011 -0.30567 -0.27826 -0.23687 -0.23650 -0.20994 -0.12454 -0.08045 -0.01874 -0.00124 0.03993 0.06419 0.08479 0.10753 0.12298 0.13718 0.16012 0.18715 0.19995 0.21674 0.21984 0.22306 0.24564 0.25995 0.27168 0.28832 0.31129 0.32276 0.33063 0.36080 0.37450 0.38028 0.38539 0.41501 0.42924 0.47419 0.48669 0.50287 0.54461 0.55809 0.58183 0.59178 0.61112 0.64045 0.64746 0.67970 0.71877 0.73138 0.75220 0.75836 0.78010 0.78469 0.78516 0.82627 0.84696 0.88198 0.93813 0.95953 0.97978 1.05611 1.09335 1.19028 1.28049 1.34719 1.37442 1.56371 1.67340 1.68846 22.25696 22.41721 22.45770 22.51494 22.67052 31.43459 31.48743 41.42653 41.50010 41.55196 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 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 -18.84701 -18.80437 -18.74733 -14.08873 -14.01127 -10.07939 -10.01176 -10.01115 -10.00782 -9.94426 -1.07588 -0.98984 -0.98568 -0.94103 -0.84608 -0.76411 -0.67290 -0.62531 -0.58992 -0.55751 -0.52060 -0.46545 -0.45711 -0.45365 -0.44571 -0.41398 -0.41297 -0.38066 -0.36231 -0.36063 -0.32011 -0.30567 -0.27826 -0.23687 -0.23650 -0.20994 -0.12454 -0.08045 -0.01874 -0.00124 0.03993 0.06419 0.08479 0.10753 0.12298 0.13718 0.16012 0.18715 0.19995 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0.00000 -0.03523 0.01881 -0.02606 0.00001 -0.03122 -0.06869 -0.07565 -0.00013 0.00006 -0.00612 -0.08191 -0.14999 -0.00640 0.12234 -0.00014 -0.10493 -0.07168 0.22430 -0.11957 -0.00024 0.00051 0.11658 -0.00184 -0.24494 0.31215 0.00033 -0.10774 0.52391 0.00838 0.32131 -0.17240 0.48139 -0.28259 -0.29237 -0.25539 0.33509 0.41024 -0.36665 -0.51687 -0.10638 -0.03399 -0.33469 0.40354 -0.50227 0.02242 -0.00473 -0.00051 0.00357 0.00269 -0.00637 0.00275 0.00143 -0.02718 0.01415 -0.00384 0.00035 -0.00011 -0.00003 0.00038 -0.00013 -0.00114 0.00047 0.00046 0.00129 0.00020 0.01173 -0.00623 0.00234 -0.00268 0.00295 -0.01049 0.04560 -0.01431 0.06715 0.06122 0.01310 -0.04802 0.00002 0.01027 -0.04349 -0.00016 0.02447 0.07958 -0.02583 -0.00002 0.00002 -0.00002 0.02099 0.00012 0.01239 -0.02125 0.00000 -0.00006 -0.00107 1.20958 -0.66915 0.00053 -0.09970 0.31416 -0.37619 -0.76268 0.16063 -0.21626 -0.28868 -0.26519 0.00093 0.42380 -0.00015 -0.05790 -0.22521 0.34505 -0.00014 0.06046 -0.41195 -0.34465 -0.00049 0.00034 0.03717 -0.50458 -0.08974 0.34621 0.13732 -0.00036 0.08092 -0.07717 0.04054 -0.20700 -0.00010 -0.00002 -0.04994 -0.29803 0.80031 -0.33605 -0.00094 0.12615 -1.26250 -0.00880 -0.29480 0.30026 -1.06788 0.67848 0.41459 0.48894 -0.68017 0.73819 0.14298 -0.30355 0.07541 0.14596 -0.23900 -0.28321 0.32731 -0.12810 -0.00963 -0.00191 -0.04972 -0.06106 0.04024 -0.02013 0.00981 -0.00163 0.00178 -0.00077 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13227 0.85950 0.94461 0.88196 1.02886 1.17531 1.26977 0.26052 0.39047 0.52310 1.13246 0.85920 0.97746 0.82704 1.19955 1.22226 0.98319 0.29564 0.32396 0.34101 1.13247 0.85918 0.97784 0.83245 1.25616 1.13365 1.01653 0.36827 0.24464 0.35015 1.15914 0.83115 0.82747 0.74437 0.99892 0.97967 1.13662 0.12553 0.13627 0.45229 1.15976 0.83033 0.89198 0.71478 1.14496 0.94465 0.84334 0.24463 -0.07661 0.28813 1.17436 0.81406 0.76681 0.31593 0.91916 0.84652 0.82394 -0.04513 -0.11840 0.22021 1.17436 0.81403 0.75647 0.56248 0.90884 0.96572 0.74928 0.01990 0.20347 0.20881 1.17446 0.81411 0.79294 0.25953 0.90792 0.86128 0.75973 0.15376 0.06283 0.17505 1.17449 0.81428 0.78447 0.43569 0.81302 0.97866 0.75744 0.15517 0.11932 0.19341 1.17453 0.81394 0.80823 0.16864 0.90720 0.82949 0.75097 0.14563 0.08682 0.15705 0.50320 0.21211 0.48121 0.16301 0.50830 0.24837 0.46246 0.13361 6.3485 -4.6724 0.0003 7.8825 -66.0358 -54.2003 -56.3945 -1.7185 0.0039 0.0000 -7.1589 4.6766 2.4823 -1.7185 0.0039 0.0000 102.8197 -25.1508 -0.0015 -2.8904 -31.2741 0.0063 -1.0688 3.6130 0.0028 0.0045 -1207.9620 -423.8923 -52.6959 -43.8712 0.0968 11.6828 0.0190 0.0368 0.0258 -348.7075 -216.6618 -92.1885 0.0123 0.0248 -0.7723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; 0.000000 6.016536 0.000000 2.337694 5.291928 0.000000 2.630288 4.088552 3.651267 0.000000 4.928051 2.362059 5.196255 2.404213 0.000000 2.375269 3.642717 2.445443 1.397860 2.831816 0.000000 3.679723 2.408577 2.975540 2.399537 2.490047 1.378869 0.000000 4.852799 1.261974 4.453361 2.826641 1.449190 2.486796 1.481346 0.000000 4.021002 3.535446 4.839831 1.391972 1.317302 2.404687 2.754777 2.386875 0.000000 1.408112 4.921273 1.246129 2.474699 4.318545 1.489116 2.514472 3.874954 3.754663 0.000000 4.100885 2.696548 2.713969 3.393605 3.483897 2.145913 1.092822 2.228920 3.847514 2.742991 0.000000 2.206100 5.111820 3.868901 1.023313 3.321911 2.092671 3.317349 3.849936 2.121312 2.622820 4.225809 0.000000 4.570545 4.443216 5.746474 2.110518 2.087966 3.370449 3.849849 3.391286 1.096945 4.585094 4.942661 2.411199 0.000000 0.993582 6.852527 2.440369 3.623547 5.900434 3.249493 4.464986 5.734758 5.014529 1.985191 4.713527 3.155672 5.546135 0.000000 2.7735865 0.9325232 0.6978837 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2222 LenP2D= 8310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -527.200774794375 -527.160450252068 0.040324542307 -527.172814501946 -0.012364249878 -525.242226774106 1.930587727840 -527.351983344676 -2.109756570571 -527.398444187391 -0.046460842715 -527.442417569317 -0.043973381926 -527.465128101447 -0.022710532130 -527.466215331560 -0.001087230114 -527.466702392332 -0.000487060772 -527.466771404540 -0.000069012208 -527.466791204792 -0.000019800251 -527.466791566622 -0.000000361830 -527.466768478665 0.000023087957 -527.466768497374 -0.000000018709 -527.466768535530 -0.000000038156 -527.466768580523 -0.000000044993 -527.466768591600 -0.000000011077 -527.466768592304 -0.000000000704 -527.466768592372 -0.000000000068 -527.466768592384 -0.000000000012 -527.466768592384 0.000000000000 -527.466768592 22 5.256436733377e+02 -2.222880377601e+03 6.760238750262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18316539. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49768208e+00 -1.83826664e+00 1.30476479e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 7 7 6 6 6 6 6 1 1 1 1 0.012122162 -0.028676356 -0.000004409 -0.057912621 0.057180421 0.000009596 0.019590493 0.071048704 -0.000038259 -0.013993983 0.003902029 0.000000384 -0.012586187 -0.006853267 0.000001976 0.018601022 -0.014674233 -0.000020722 -0.020989216 0.015364389 0.000003768 0.057595629 -0.051233799 -0.000017304 0.022162854 -0.000831495 0.000001813 -0.024909908 -0.049870778 0.000068292 0.004418886 -0.001282922 -0.000000801 0.001408415 0.000047099 -0.000003794 0.000896690 0.004217644 0.000002518 -0.006404236 0.001662564 -0.000003057 0.071048704 0.024056488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -527.476806824079 -527.476998295968 -0.000191471889 -527.476987124041 0.000011171928 -527.477000256236 -0.000013132195 -527.477004291915 -0.000004035679 -527.477002478957 0.000001812957 -527.477004515474 -0.000002036517 -527.477004545583 -0.000000030109 -527.477004566421 -0.000000020838 -527.477004571700 -0.000000005278 -527.477004571894 -0.000000000195 -527.477004571911 -0.000000000016 -527.477004571918 -0.000000000008 -527.477004572 13 5.252426718749e+02 -2.214901501893e+03 6.722418829307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18316206. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -18.856180 -18.809940 -18.745106 -14.096033 -14.019477 -10.085221 -10.014265 -10.013149 -10.012728 -9.952742 -1.060023 -0.982697 -0.963604 -0.940032 -0.848176 -0.766993 -0.678274 -0.628829 -0.593912 -0.560927 -0.523288 -0.466884 -0.454702 -0.453280 -0.450491 -0.415151 -0.412550 -0.384448 -0.354665 -0.353166 -0.322764 -0.305087 -0.279829 -0.239855 -0.235045 -0.206629 -0.137122 -0.085275 -0.031943 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13233 0.85944 0.94810 0.89254 1.03041 1.15205 1.27145 0.26376 0.39178 0.52447 1.13256 0.85912 0.98025 0.85688 1.18505 1.19625 0.97860 0.32208 0.34098 0.35671 1.13257 0.85910 0.98202 0.85508 1.26445 1.08945 1.01187 0.39086 0.24894 0.36135 1.15912 0.83115 0.82913 0.73111 1.00626 0.98883 1.13410 0.11557 0.13216 0.44387 1.15984 0.83024 0.89738 0.73704 1.12711 0.93656 0.84200 0.23226 -0.06411 0.28742 1.17437 0.81408 0.76782 0.31859 0.91851 0.84334 0.82378 -0.06083 -0.11170 0.22496 1.17440 0.81402 0.75997 0.56176 0.90450 0.96526 0.73535 0.01504 0.20265 0.20221 1.17453 0.81414 0.79159 0.28342 0.89222 0.85206 0.75046 0.14774 0.05358 0.19039 1.17446 0.81429 0.78446 0.42564 0.82193 0.98091 0.75826 0.15945 0.12197 0.19428 1.17461 0.81396 0.80660 0.20816 0.89444 0.81626 0.73989 0.14323 0.07620 0.16858 0.50288 0.20942 0.48016 0.15739 0.51122 0.24161 0.46599 0.12801 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C H H H H -0.466325 -0.208488 -0.195693 -0.371298 0.014268 0.287088 -0.335169 0.049874 -0.235659 0.158077 0.287697 0.362456 0.247167 0.406004 0.00000 2.62504080e+00 -1.95783911e+00 5.99180123e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6722 -4.9763 0.0015 8.3236 -67.2419 -54.7852 -56.6609 -1.3906 -0.0038 0.0013 -7.6792 4.7775 2.9018 -1.3906 -0.0038 0.0013 106.7973 -26.1524 -0.0073 -1.4476 -32.8935 0.0054 -0.7423 3.2132 0.0028 -0.0027 -1232.3360 -434.3550 -53.2100 -36.6018 -0.0412 17.4463 0.0257 0.0020 0.0294 -357.5396 -220.3100 -93.6470 0.0314 -0.0034 0.8014 0 -527.4770046 9.459E-9 1.708E-4 -5.7093303,3.5519379,2.1573924,-1.0339036,-0.0028163,0.0009931 C01 [X(C5H4N2O3)] 2.6250408 -1.9578391 0.0005992 @ -0.000019283 -0.000031661 0.000008959 0.000251439 -0.000131733 0.000057547 -0.000201793 -0.000189845 0.000011534 -0.000134189 -0.000127776 0.000002881 0.000218051 0.000116683 0.000046653 -0.000228325 0.000211034 0.000010418 0.000455808 -0.000149070 0.000053093 -0.000597060 -0.000082132 -0.000158765 -0.000053850 0.000070271 0.000008112 0.000415460 0.000216994 -0.000036144 -0.000072424 0.000054086 0.000001009 0.000039898 0.000027508 -0.000001290 0.000009211 0.000030486 -0.000005128 -0.000082945 -0.000014844 0.000001121 136.0651 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000239692 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21018.inp" -scrdir="/scratch/" chk=000239692-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 000239692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 14 14 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000581 0.000173 0.002419 0.000694 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -9.965086e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 489.9399547559 108 256 108 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; 0.000000 6.016536 0.000000 2.337694 5.291927 0.000000 2.630288 4.088552 3.651267 0.000000 4.928051 2.362059 5.196255 2.404213 0.000000 2.375269 3.642717 2.445442 1.397860 2.831817 0.000000 3.679723 2.408577 2.975539 2.399537 2.490047 1.378870 0.000000 4.852799 1.261974 4.453361 2.826641 1.449190 2.486796 1.481347 0.000000 4.021002 3.535446 4.839830 1.391971 1.317302 2.404687 2.754777 2.386874 0.000000 1.408112 4.921273 1.246128 2.474699 4.318544 1.489115 2.514472 3.874954 3.754662 0.000000 4.100885 2.696548 2.713969 3.393605 3.483897 2.145913 1.092822 2.228920 3.847514 2.742991 0.000000 2.206100 5.111819 3.868902 1.023312 3.321911 2.092671 3.317349 3.849937 2.121312 2.622820 4.225809 0.000000 4.570545 4.443216 5.746474 2.110518 2.087967 3.370449 3.849850 3.391286 1.096946 4.585094 4.942661 2.411199 0.000000 0.993582 6.852527 2.440369 3.623548 5.900434 3.249493 4.464987 5.734758 5.014530 1.985191 4.713527 3.155673 5.546135 0.000000 C5H4N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,9,6,8,10,4,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.1,10.1/rA:14OO1O1NN2C3C3C3C3C3HHHH/rB:;;;;s4;s6;s2s5s7;s4s5;s1s3s6;s7;s4;s9;s1;/rC:;;;;;;;;;;;;;; 2.7735867 0.9325232 0.6978838 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= 2346 NPrTT= 12468 LenC2= 2222 LenP2D= 8310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.32D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -527.199119498405 -527.161390193359 0.037729305045 -527.181834263306 -0.020444069947 -525.102384625663 2.079449637643 -527.370174239856 -2.267789614192 -527.396620803770 -0.026446563914 -527.447338691304 -0.050717887534 -527.475119782975 -0.027781091670 -527.476163792830 -0.001044009856 -527.476865038591 -0.000701245761 -527.476928243016 -0.000063204425 -527.476959574096 -0.000031331079 -527.476991905250 -0.000032331154 -527.476990440077 0.000001465172 -527.476992143494 -0.000001703417 -527.476992183732 -0.000000040238 -527.476992190111 -0.000000006379 -527.476992199438 -0.000000009327 -527.476992199653 -0.000000000215 -527.476992199692 -0.000000000039 -527.476992199694 -0.000000000002 -527.476992199695 0.000000000000 -527.476992200 22 5.252427835951e+02 -2.214901732999e+03 6.722420024479e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18316382. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18306009. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 3.48D+02 1.11D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 1.74D+02 2.80D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 1.41D+00 2.15D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 9.96D-04 4.93D-03. 39 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 7.93D-07 1.19D-04. 10 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 7.09D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 1.14D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.357 -11.306 87.570 -0.003 0.008 31.586 248.494 -71.008 216.766 -0.027 0.037 45.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT296.600S Sun Feb 4 12:30:39 2018 -18.85618 -18.80994 -18.74510 -14.09603 -14.01947 -10.08522 -10.01426 -10.01315 -10.01272 -9.95274 -1.06002 -0.98270 -0.96360 -0.94003 -0.84817 -0.76699 -0.67827 -0.62883 -0.59391 -0.56093 -0.52329 -0.46688 -0.45470 -0.45328 -0.45049 -0.41515 -0.41255 -0.38445 -0.35466 -0.35317 -0.32276 -0.30509 -0.27983 -0.23985 -0.23504 -0.20663 -0.13712 -0.08527 -0.03194 -0.00552 0.03677 0.05457 0.08662 0.09758 0.11506 0.12635 0.15370 0.17999 0.19335 0.21485 0.21843 0.22174 0.24693 0.25700 0.26644 0.28493 0.31009 0.31832 0.32855 0.35590 0.37498 0.37867 0.38034 0.40606 0.41330 0.44238 0.48136 0.49840 0.51503 0.53496 0.55830 0.58659 0.60588 0.63758 0.64211 0.67007 0.71324 0.73400 0.74928 0.75010 0.77265 0.77639 0.78089 0.82725 0.84732 0.87574 0.93361 0.95703 0.97383 1.04712 1.08869 1.19050 1.27611 1.35156 1.36340 1.56606 1.66133 1.69163 22.24415 22.41565 22.44314 22.51361 22.65386 31.42698 31.48198 41.41768 41.48943 41.55149 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N C C C C C H H H H -0.466331 -0.208491 -0.195695 -0.371324 0.014239 0.287125 -0.335196 0.049903 -0.235620 0.158075 0.287706 0.362451 0.247159 0.406000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.060330 -0.208491 -0.195695 -0.008873 0.014239 0.287125 -0.047491 0.049903 0.011539 0.158075 0.00000 -2.68838817e+00 1.86991934e+00 5.98573312e-04 1.10356543e+02 -1.13059201e+01 8.75702253e+01 -2.89386599e-03 8.32672794e-03 3.15859322e+01 0.0012 0.0012 0.0014 6.2818 9.3479 12.4574 66.9330 123.7603 144.9118 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 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 66.9309 123.7517 144.9116 177.5170 348.1627 412.0143 426.9656 488.3478 521.7984 545.6995 592.7143 612.1227 705.2529 731.5054 736.4732 740.6481 810.9934 916.8941 926.9176 961.3200 1013.9201 1086.1898 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