Gaussian 09 GINC-KIMIK2070 CBGUSER 000115020 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.077 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31991.inp" -scrdir="/scratch/" chk=000115020.chk nprocshared=4 mem=3GB #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 000115020 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 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 0 2 2 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 6 6 7 7 8 8 9 5 3 4 5 6 7 8 10 9 11 9 12 13 1.2182 1.125 1.3225 1.4922 1.4478 1.4686 1.3542 1.0905 1.3499 1.0905 1.4503 1.0879 1.0925 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 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 118.6079 121.3061 120.0861 120.5515 124.2831 115.1655 120.5877 117.7691 121.6432 122.1391 114.9387 122.9222 120.5862 121.56 117.8538 121.4354 121.2818 117.2828 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 A19 A20 3 3 2 2 4 4 1 1 -1 -2 179.2751 estimate D2E/DX2|estimate D2E/DX2 180.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 2 6 6 2 2 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 13 0.0186 -179.986 -179.9804 0.015 179.9909 -0.0099 -0.0101 179.9892 179.985 -0.0154 -0.0102 179.9894 -0.0005 179.9979 -179.9998 -0.0014 0.0002 179.9994 -179.9994 -0.0001 0.0057 -179.9935 -179.9927 0.008 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 67 100 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1886 LenP2D= 7282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.23D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01020 0.01159 0.01215 0.01766 0.01817 0.02040 0.02079 0.02199 0.02392 0.02661 0.03101 0.14161 0.15598 0.16010 0.16064 0.17538 0.22064 0.22602 0.24664 0.25413 0.33865 0.34516 0.34736 0.34820 0.35020 0.35611 0.36805 0.38778 0.51794 0.54908 0.61254 0.82533 1.38126 RFO step: Lambda=-3.89058514D-07. 1 2 3 0.00095003 0.00000170 0.00000000 0.00000166 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 2.41108 2.22461 2.53586 2.86519 2.71632 2.76206 2.62007 2.06834 2.62196 2.06873 2.72702 2.06642 2.07157 1.98829 2.13829 2.15660 2.13883 2.18127 1.96308 2.07774 2.08279 2.12266 2.14347 2.01839 2.12133 2.09205 2.09772 2.09342 2.13343 2.07871 2.07105 2.85070 3.14097 0.00012 3.14152 -3.14140 -0.00001 -3.14156 0.00005 -0.00004 3.14157 3.14143 -0.00016 0.00005 -3.14154 0.00005 -3.14157 -3.14156 0.00000 -0.00004 3.14158 3.14155 -0.00001 -0.00002 3.14155 -3.14158 -0.00002 -0.00022 -0.00011 -0.00013 0.00028 0.00000 0.00012 0.00003 0.00003 -0.00001 0.00003 0.00009 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00006 0.00003 -0.00009 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00004 -0.00005 -0.00005 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00026 -0.00033 -0.00012 0.00044 -0.00016 0.00003 -0.00007 0.00004 -0.00005 -0.00001 0.00005 -0.00001 0.00001 -0.00035 0.00041 -0.00007 -0.00002 0.00004 -0.00002 0.00004 0.00006 -0.00010 -0.00003 0.00001 0.00002 0.00004 0.00009 -0.00013 0.00004 0.00013 -0.00016 -0.00052 -0.00017 0.00004 -0.00002 0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00013 0.00010 -0.00006 0.00064 -0.00005 0.00020 0.00013 0.00004 0.00003 0.00008 0.00008 0.00004 0.00003 -0.00035 0.00022 0.00013 0.00004 0.00027 -0.00031 -0.00003 0.00007 -0.00004 0.00018 -0.00032 0.00014 0.00001 0.00009 -0.00010 0.00002 0.00012 -0.00014 -0.00077 0.00318 -0.00055 0.00036 -0.00089 0.00001 -0.00015 -0.00028 0.00022 0.00009 0.00072 0.00070 -0.00021 -0.00023 -0.00026 -0.00014 -0.00013 -0.00001 0.00017 0.00005 0.00020 0.00007 0.00008 0.00020 -0.00004 0.00008 -0.00039 -0.00023 -0.00018 0.00108 -0.00020 0.00023 0.00006 0.00008 -0.00002 0.00008 0.00014 0.00003 0.00004 -0.00070 0.00063 0.00007 0.00002 0.00032 -0.00033 0.00002 0.00013 -0.00014 0.00014 -0.00031 0.00017 0.00005 0.00018 -0.00024 0.00005 0.00025 -0.00030 -0.00129 0.00301 -0.00052 0.00033 -0.00084 0.00001 -0.00014 -0.00027 0.00021 0.00008 0.00068 0.00066 -0.00020 -0.00021 -0.00025 -0.00014 -0.00012 -0.00001 0.00017 0.00005 0.00019 0.00007 0.00007 0.00019 -0.00004 0.00008 2.41069 2.22438 2.53568 2.86627 2.71612 2.76229 2.62013 2.06842 2.62194 2.06881 2.72716 2.06645 2.07161 1.98760 2.13892 2.15667 2.13885 2.18158 1.96275 2.07775 2.08291 2.12252 2.14361 2.01808 2.12150 2.09211 2.09790 2.09318 2.13348 2.07896 2.07075 2.84940 3.14398 -0.00039 -3.14134 3.14094 0.00000 3.14149 -0.00022 0.00017 -3.14153 -3.14107 0.00050 -0.00015 3.14143 -0.00020 3.14148 3.14151 0.00000 0.00013 -3.14156 -3.14145 0.00005 0.00006 -3.14144 3.14157 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000062 0.004286 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.428333e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 4 4 5 6 6 7 7 8 8 9 5 3 4 5 6 7 8 10 9 11 9 12 13 1.2759 1.1772 1.3419 1.5162 1.4374 1.4616 1.3865 1.0945 1.3875 1.0947 1.4431 1.0935 1.0962 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-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 2 2 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 6 6 4 7 7 8 10 10 9 11 11 9 12 12 8 13 13 113.9209 122.5148 123.5643 122.5461 124.9775 112.4765 119.0455 119.335 121.6195 122.8115 115.645 121.5435 119.8659 120.1902 119.9439 122.2363 119.1012 118.6626 -DE/DX = 0.0|-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 = 0.0|-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 A19 3 2 4 1 -1 163.333 -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 2 2 6 6 2 2 5 5 1 1 4 4 4 4 10 10 5 5 11 11 6 6 12 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 1 7 1 7 8 10 8 10 9 11 9 11 9 12 9 12 8 13 8 13 7 13 7 0.0071 -180.0044 180.0109 -0.0006 180.0019 0.0031 -0.0022 -180.001 -180.0091 -0.009 0.0028 180.0029 0.0031 180.0015 180.0018 0.0003 -0.0021 -180.0006 -180.0023 -0.0008 -0.001 -180.0025 180.0005 -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 0 116.077 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 0.000000 2.746895 0.000000 3.452821 1.125047 0.000000 2.357653 1.322490 2.447488 0.000000 1.218197 2.421835 3.417118 1.492164 0.000000 3.653447 2.415523 3.435656 1.447765 2.547253 0.000000 2.378287 3.709874 4.782817 2.499406 1.468597 2.843454 0.000000 4.105251 3.639400 4.718077 2.434140 2.887588 1.354168 2.442935 0.000000 3.588093 4.151268 5.276105 2.828857 2.467451 2.436384 1.349916 1.450341 0.000000 4.529570 2.648183 3.427468 2.180941 3.521484 1.090542 3.933924 2.138356 3.440573 0.000000 2.614657 4.574756 5.583861 3.470046 2.167151 3.933590 1.090511 3.452460 2.147477 5.023923 0.000000 5.192124 4.545051 5.568293 3.435195 3.974091 2.135316 3.399636 1.087945 2.182097 2.495716 4.321083 0.000000 4.502713 5.242514 6.367510 3.920028 3.467284 3.396495 2.132473 2.179384 1.092516 4.309164 2.509961 2.459455 0.000000 3.0618653 1.5415478 1.0253287 -9.94252 -9.92948 -9.92247 -9.91469 -1.10361 -0.97225 -0.83955 -0.77385 -0.69391 -0.63401 -0.57247 -0.52849 -0.48878 -0.48862 -0.45627 -0.42377 -0.42333 -0.40785 -0.37817 -0.37653 -0.34762 -0.33192 -0.31243 -0.26389 -0.20747 -0.20206 -0.12397 -0.11607 -0.03331 -0.01878 0.08685 0.09909 0.10157 0.12146 0.13777 0.14628 0.16018 0.19019 0.21556 0.24322 0.24743 0.25738 0.26890 0.30164 0.30469 0.31520 0.34439 0.34828 0.35706 0.36148 0.36690 0.37574 0.39391 0.42981 0.43010 0.43688 0.46507 0.47467 0.48544 0.48868 0.52832 0.57533 0.58069 0.59979 0.61059 0.68632 0.69729 0.74169 0.78120 0.80003 0.84842 0.87071 0.91146 0.92209 0.95888 0.98059 1.08270 1.09756 1.16584 1.24311 1.25526 1.34415 1.43109 1.69496 22.24105 22.52319 22.53086 22.58930 22.64743 22.74249 31.22164 31.53021 41.56906 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 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 -18.74066 -14.17622 -14.13470 -9.99080 -9.98010 -9.94252 -9.92948 -9.92247 -9.91469 -1.10361 -0.97225 -0.83955 -0.77385 -0.69391 -0.63401 -0.57247 -0.52849 -0.48878 -0.48862 -0.45627 -0.42377 -0.42333 -0.40785 -0.37817 -0.37653 -0.34762 -0.33192 -0.31243 -0.26389 -0.20747 -0.20206 -0.12397 -0.11607 -0.03331 -0.01878 0.08685 0.09909 0.10157 0.12146 0.13777 0.14628 0.16018 0.19019 0.21556 0.24322 0.24743 0.25738 0.26890 0.30164 0.30469 0.31520 0.34439 0.34828 0.35706 0.36148 0.36690 0.37574 0.39391 0.42981 0.43010 0.43688 0.46507 0.47467 0.48544 0.48868 0.52832 0.57533 0.58069 0.59979 0.61059 0.68632 0.69729 0.74169 0.78120 0.80003 0.84842 0.87071 0.91146 0.92209 0.95888 0.98059 1.08270 1.09756 1.16584 1.24311 1.25526 1.34415 1.43109 1.69496 22.24105 22.52319 22.53086 22.58930 22.64743 22.74249 31.22164 31.53021 41.56906 0.58053 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00341 -0.11587 -0.02903 0.00915 -0.02238 -0.02868 -0.02384 -0.01767 0.00666 0.00004 -0.02631 0.00934 -0.00605 0.00662 0.04538 0.00010 0.03711 0.01428 0.00000 0.00000 0.00147 0.00000 0.00206 0.00000 0.00000 0.00000 0.01035 0.00004 0.01400 0.00014 -0.01550 -0.00789 -0.02206 -0.03159 -0.01341 0.01699 -0.00002 -0.02250 0.02808 0.00000 0.00524 -0.00001 0.01342 -0.00081 0.00550 -0.00943 -0.00001 0.00001 0.01736 0.00995 -0.00025 -0.01126 0.00999 0.00045 0.00602 0.00001 0.03224 -0.01041 0.00002 -0.00819 -0.01565 0.00573 0.00436 -0.00717 0.01310 -0.00003 -0.00311 0.00884 -0.00343 -0.00222 0.01060 0.00468 0.00288 -0.00105 -0.00125 -0.00115 0.00362 0.00332 -0.00101 0.15260 -0.00425 0.00539 0.00469 0.00507 0.00139 -0.00092 0.00019 -0.00056 -1.73067 0.45927 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00452 -0.15402 -0.03883 0.01222 -0.03000 -0.03841 -0.03204 -0.02377 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13242 0.85925 0.96962 0.84174 1.24953 1.15163 1.01106 0.36612 0.26803 0.36125 1.15943 0.83051 0.89655 0.48787 1.05853 0.97084 1.01676 -0.02864 0.30004 0.29825 1.16047 0.82946 0.96104 0.82393 1.00209 0.71606 0.95754 0.14222 0.14095 0.21474 1.17415 0.81420 0.75136 0.32938 0.75863 0.95085 0.94622 0.01371 -0.12465 0.24233 1.17448 0.81389 0.79357 0.27464 0.92634 0.86177 0.75036 0.09528 0.10706 0.16917 1.17437 0.81410 0.75705 0.51221 0.93763 0.90842 0.77783 0.08386 0.11784 0.23961 1.17437 0.81408 0.75582 0.52520 0.89358 0.95857 0.77765 0.05727 0.09702 0.24505 1.17433 0.81422 0.75109 0.51482 0.92532 0.92354 0.78738 0.00263 0.08127 0.24578 1.17444 0.81410 0.76162 0.51586 0.95472 0.92099 0.73021 0.13276 -0.06022 0.22880 0.51511 0.23757 0.51126 0.22579 0.51664 0.24087 0.51629 0.24923 -1.9213 3.7380 0.0001 4.2029 -47.9723 -52.9209 -52.5918 3.2872 0.0018 0.0026 3.1894 -1.7593 -1.4301 3.2872 0.0018 0.0026 -24.9251 24.0741 0.0139 -6.3495 0.5224 -0.0021 9.4355 -3.1891 0.0077 -0.0031 -883.4231 -471.7928 -53.6906 -9.4289 -0.0299 23.9187 -0.0231 -0.0498 -0.0428 -203.9047 -161.9458 -91.0025 -0.0042 -0.0100 3.0930 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 0.000000 2.750860 0.000000 3.181604 1.177212 0.000000 2.451153 1.341920 2.492648 0.000000 1.275889 2.397822 3.257734 1.516191 0.000000 3.761858 2.437325 3.593644 1.437417 2.602857 0.000000 2.429465 3.674482 4.656783 2.475803 1.461618 2.873749 0.000000 4.224604 3.675911 4.852925 2.433858 2.949266 1.386480 2.478634 0.000000 3.682832 4.143326 5.270665 2.802969 2.501851 2.448976 1.387484 1.443077 0.000000 4.639602 2.700778 3.708761 2.192190 3.581112 1.094521 3.968102 2.170602 3.456030 0.000000 2.667459 4.553870 5.421052 3.468079 2.172498 3.968473 1.094725 3.477152 2.170889 5.062822 0.000000 5.317796 4.582852 5.746541 3.433257 4.042212 2.154740 3.456401 1.093503 2.203077 2.510238 4.366183 0.000000 4.571014 5.239556 6.364516 3.899054 3.484004 3.428687 2.146233 2.191290 1.096229 4.349421 2.493463 2.514748 0.000000 3.0585603 1.5189879 1.0149355 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1953 NPrTT= 10354 LenC2= 1885 LenP2D= 7255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.94D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.894311513993 -414.837207372978 0.057104141015 -414.923832210042 -0.086624837064 -412.614783273999 2.309048936043 -415.086942843653 -2.472159569654 -415.078832572341 0.008110271312 -415.124687525598 -0.045854953257 -415.156329096644 -0.031641571046 -415.157360226572 -0.001031129928 -415.157460662524 -0.000100435952 -415.157481599991 -0.000020937468 -415.157485160074 -0.000003560082 -415.157483867004 0.000001293069 -415.157483442834 0.000000424170 -415.157483926106 -0.000000483272 -415.157483968997 -0.000000042891 -415.157483995050 -0.000000026053 -415.157483997313 -0.000000002263 -415.157483997376 -0.000000000064 -415.157483997384 -0.000000000008 -415.157483997378 0.000000000006 -415.157483997 21 4.138070276406e+02 -1.739732936850e+03 5.250279641338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736924. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.55907491e-01 1.47066161e+00 2.39374180e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 8 7 7 6 6 6 6 6 6 1 1 1 1 0.043133037 -0.073820564 -0.000001000 -0.105429083 0.003390012 0.000002192 0.117835506 0.000595223 0.000002507 -0.026036084 0.009260511 -0.000003845 -0.030713603 0.047714896 0.000003013 0.031503307 0.006785567 0.000004748 0.014251449 -0.020017172 -0.000009156 -0.026438761 -0.004992096 -0.000003398 -0.014639094 0.026168043 0.000002646 0.000370008 0.004427629 0.000000038 -0.001319043 -0.002648869 0.000001215 0.000086246 0.004981792 0.000000221 -0.002603886 -0.001844970 0.000000820 0.117835506 0.031879078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -415.172017548602 -415.172065462737 -0.000047914135 -415.172055433221 0.000010029516 -415.172067524217 -0.000012090996 -415.172068197481 -0.000000673264 -415.172068425451 -0.000000227971 -415.172068589694 -0.000000164243 -415.172068594656 -0.000000004961 -415.172068595347 -0.000000000691 -415.172068595394 -0.000000000047 -415.172068595395 -0.000000000002 -415.172068595 11 4.131882766111e+02 -1.730578859534e+03 5.208821356534e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12736646. IVT= 48564 IEndB= 48564 NGot= 402653184 MDV= 390836095 LenX= 390836095 LenY= 390826050 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.750598 -14.165468 -14.134416 -9.997251 -9.991013 -9.949178 -9.937711 -9.930093 -9.924582 -1.063692 -0.944547 -0.829976 -0.768618 -0.694117 -0.636978 -0.571305 -0.530276 -0.478072 -0.466273 -0.455257 -0.426871 -0.410298 -0.407563 -0.379489 -0.366662 -0.349341 -0.335149 -0.308937 -0.263881 -0.216171 -0.204729 -0.139815 -0.127115 -0.043455 -0.030979 0.080907 0.084738 0.111380 0.114081 0.125033 0.142450 0.153141 0.184479 0.203425 0.236222 0.242363 0.247672 0.259030 0.303430 0.313623 0.314432 0.337923 0.343183 0.348445 0.362913 0.365032 0.375814 0.388283 0.411931 0.420805 0.435080 0.441952 0.463386 0.481011 0.487823 0.519204 0.574706 0.577290 0.582167 0.589246 0.653759 0.668668 0.713477 0.769248 0.788129 0.812732 0.855465 0.894641 0.910904 0.948812 0.973861 1.077450 1.094784 1.161314 1.233924 1.244824 1.314621 1.422238 1.693476 22.233216 22.512627 22.526539 22.567622 22.629802 22.720585 31.237355 31.484315 41.556168 29.117485 22.039894 22.048131 15.956461 15.954949 15.955481 15.956270 15.956077 15.954930 2.426130 2.585647 1.904066 1.648687 1.707746 1.730714 1.473639 1.579284 1.462017 1.565151 1.354530 1.901126 1.597753 1.535337 1.846746 1.289157 1.734027 1.595812 1.386663 1.273401 2.345606 1.711222 2.278944 1.944193 1.685856 1.831510 1.561997 2.015243 1.467702 1.244114 1.651393 1.364600 1.827536 1.576967 1.349051 1.313082 1.795379 1.273005 1.378825 1.366876 1.296136 1.341412 2.347136 1.687888 1.991589 1.678706 1.508944 1.460604 1.929629 1.971681 2.371901 1.618551 2.645261 2.143907 1.602105 2.171889 2.182522 1.988339 1.862203 2.786932 2.133306 3.568085 2.562664 2.141740 2.546843 2.626935 3.051813 2.750408 2.911869 2.953021 2.930428 2.957349 2.981069 2.631166 2.549489 3.600166 2.844337 3.833706 2.859716 5.211752 57.417351 57.413768 57.403927 57.385370 57.396452 57.381063 80.077258 80.059068 105.842737 4.131882766111D+02 PT275.900S Wed Oct 4 02:17:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.210654 0.009838 0.051491 0.143818 0.033436 -0.322923 -0.298607 -0.220383 -0.173266 0.247325 0.262950 0.242497 0.234479 0.00000 -9.94918 -9.93771 -9.93009 -9.92458 -1.06369 -0.94455 -0.82998 -0.76862 -0.69412 -0.63698 -0.57130 -0.53028 -0.47807 -0.46627 -0.45526 -0.42687 -0.41030 -0.40756 -0.37949 -0.36666 -0.34934 -0.33515 -0.30894 -0.26388 -0.21617 -0.20473 -0.13982 -0.12712 -0.04346 -0.03098 0.08091 0.08474 0.11138 0.11408 0.12503 0.14245 0.15314 0.18448 0.20342 0.23622 0.24236 0.24767 0.25903 0.30343 0.31362 0.31443 0.33792 0.34318 0.34844 0.36291 0.36503 0.37581 0.38828 0.41193 0.42081 0.43508 0.44195 0.46339 0.48101 0.48782 0.51920 0.57471 0.57729 0.58217 0.58925 0.65376 0.66867 0.71348 0.76925 0.78813 0.81273 0.85547 0.89464 0.91090 0.94881 0.97386 1.07745 1.09478 1.16131 1.23392 1.24482 1.31462 1.42224 1.69348 22.23322 22.51263 22.52654 22.56762 22.62980 22.72059 31.23736 31.48431 41.55617 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 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 -18.75060 -14.16547 -14.13442 -9.99725 -9.99101 -9.94918 -9.93771 -9.93009 -9.92458 -1.06369 -0.94455 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-0.06723 0.00003 -0.14407 0.00004 -0.02830 0.00001 -0.02601 -0.13256 -0.05059 0.00487 0.00002 0.00001 0.00838 0.05436 0.02367 -0.00004 -0.02808 -0.06420 0.00001 -0.04702 0.16486 0.00064 0.11706 0.03188 -0.01365 -0.09613 0.02793 -0.07767 0.07820 -0.00009 -0.09998 -0.01095 -0.20544 -0.07515 -0.12515 -0.06936 0.27952 0.87580 -0.70754 0.00421 0.47938 -0.25493 -0.86196 -0.00870 0.02446 0.01121 -0.00191 0.00614 -0.00194 -0.01235 0.00271 0.00128 0.00032 0.00043 0.00116 0.00056 -0.00022 -0.00071 -0.00032 0.00201 0.00214 0.00245 -0.01008 -0.00801 -0.00283 -0.00190 0.01191 -0.00461 0.01141 -0.00924 -0.03103 0.00002 -0.09521 -0.00363 -0.06450 0.03805 0.05134 0.00000 -0.18302 -0.01684 0.00000 -0.00001 0.06960 -0.00004 0.00353 0.00000 -0.00001 0.00003 -0.73945 0.00165 -0.06662 0.66069 0.30350 -0.53359 -0.80277 0.30894 -0.18351 0.50921 -0.67716 0.00028 -0.88098 -0.00010 0.37087 -0.00035 -0.15631 -1.40014 -1.81297 -1.09296 -0.00265 0.00024 0.14923 -1.21423 -0.15650 -0.00121 -0.05058 -0.53577 0.00123 -1.32093 1.86151 0.01310 1.97661 -1.77643 -1.12224 -1.25895 -0.42404 -0.92844 0.12641 -0.00021 -0.52529 -0.78534 0.54346 0.90308 0.65682 0.74982 -1.38073 -1.99904 2.30603 0.96682 -1.39907 1.10249 2.92614 -0.36128 -0.09529 -0.14230 0.03924 0.01414 -0.00532 0.05586 -0.07231 -0.02544 -0.04489 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13255 0.85914 0.97614 0.86986 1.21257 1.11591 1.03085 0.36926 0.28602 0.38156 1.15951 0.83053 0.89404 0.55095 1.03134 0.97637 0.99272 -0.03324 0.29165 0.30965 1.16065 0.82937 0.97470 0.87649 0.96421 0.70833 0.93683 0.14288 0.15433 0.22881 1.17430 0.81412 0.76058 0.35627 0.74848 0.93784 0.92711 -0.00977 -0.15005 0.23927 1.17456 0.81393 0.79093 0.30313 0.91221 0.84426 0.74532 0.10850 0.08859 0.18497 1.17439 0.81413 0.75625 0.53495 0.93081 0.91235 0.76823 0.08416 0.12056 0.23871 1.17439 0.81413 0.75482 0.53815 0.88309 0.94982 0.77725 0.03575 0.10204 0.25303 1.17437 0.81424 0.75160 0.52541 0.91567 0.92280 0.78017 0.01289 0.06939 0.25014 1.17447 0.81413 0.76218 0.52713 0.95125 0.91219 0.72379 0.12990 -0.04813 0.23160 0.51135 0.23466 0.50918 0.22856 0.51398 0.24503 0.51412 0.25239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.233853 -0.003514 0.023399 0.201840 0.033604 -0.334544 -0.282483 -0.216684 -0.178505 0.253993 0.262263 0.240994 0.233490 0.00000 -9.23520488e-01 1.56105950e+00 2.50517289e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3474 3.9678 0.0006 4.6102 -48.1532 -52.4751 -53.0805 4.3552 0.0004 0.0004 3.0831 -1.2389 -1.8442 4.3552 0.0004 0.0004 -26.2171 25.8678 0.0183 -8.0134 4.5701 -0.0021 8.9318 -2.6777 0.0136 -0.0040 -879.1462 -474.2735 -54.6467 27.8327 -0.0777 44.5252 -0.0507 -0.0656 -0.0568 -206.5929 -164.0904 -93.6730 -0.0108 -0.0126 10.5296 0 -415.1720686 8.729E-9 1.234E-4 2.292198,-0.9210637,-1.3711343,3.2379818,0.0002899,0.0003303 C01 [X(C6H4N2O1)] -0.9235205 1.5610595 0.0002505 @ -0.000135226 0.000171652 -0.000007340 -0.000012263 -0.000004777 0.000056213 -0.000114262 0.000009071 -0.000031680 0.000156343 0.000280495 -0.000021035 0.000221539 -0.000542983 0.000019868 0.000034249 -0.000024363 -0.000012931 -0.000140638 0.000155640 -0.000004698 0.000036483 0.000077519 0.000001984 -0.000029385 -0.000137503 -0.000000908 0.000001630 0.000033192 -0.000000343 0.000032050 -0.000053494 -0.000000944 -0.000033324 -0.000002356 0.000002143 -0.000017195 0.000037908 -0.000000331 116.077 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000115020 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H4N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.077 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3243.inp" -scrdir="/scratch/" chk=000115020-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 000115020 1 2 3 4 5 6 7 8 9 10 11 12 13 16 14 14 12 12 12 12 12 12 1 1 1 1 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 0 2 2 0 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 (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| 0.000474 0.000125 0.012838 0.002531 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.274528e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.3363752318 98 232 98 31 31 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 0.000000 2.750860 0.000000 3.181604 1.177213 0.000000 2.451153 1.341920 2.492648 0.000000 1.275889 2.397821 3.257735 1.516191 0.000000 3.761857 2.437324 3.593644 1.437417 2.602857 0.000000 2.429465 3.674482 4.656783 2.475803 1.461618 2.873749 0.000000 4.224604 3.675911 4.852925 2.433858 2.949266 1.386480 2.478634 0.000000 3.682833 4.143327 5.270666 2.802970 2.501852 2.448976 1.387484 1.443077 0.000000 4.639602 2.700778 3.708761 2.192190 3.581112 1.094521 3.968102 2.170602 3.456031 0.000000 2.667460 4.553870 5.421053 3.468080 2.172499 3.968473 1.094725 3.477152 2.170889 5.062822 0.000000 5.317796 4.582852 5.746541 3.433258 4.042212 2.154740 3.456401 1.093503 2.203078 2.510237 4.366183 0.000000 4.571015 5.239555 6.364516 3.899054 3.484004 3.428686 2.146233 2.191289 1.096229 4.349421 2.493463 2.514748 0.000000 C6H4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 116.077 AuxInfo=1/0/N:8,9,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.2,9.1/rA:13O1N2N1C3C3C3C3C3C3HHHH/rB:;s2;s2;s1s4;s4;s5;s6;s7s8;s6;s7;s8;s9;/rC:;;;;;;;;;;;;; 3.0585605 1.5189878 1.0149355 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= 1953 NPrTT= 10354 LenC2= 1885 LenP2D= 7255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 6.94D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -414.899531428735 -414.862131178470 0.037400250265 -414.944897918724 -0.082766740254 -412.552245659083 2.392652259641 -415.088664783457 -2.536419124373 -415.104140132055 -0.015475348599 -415.128926235953 -0.024786103898 -415.171017964589 -0.042091728635 -415.171933679745 -0.000915715156 -415.172035057682 -0.000101377937 -415.172071245511 -0.000036187829 -415.172076209010 -0.000004963499 -415.172077243291 -0.000001034281 -415.172061493631 0.000015749660 -415.172061467423 0.000000026208 -415.172061461556 0.000000005867 -415.172061524941 -0.000000063385 -415.172061580874 -0.000000055933 -415.172061583791 -0.000000002917 -415.172061583975 -0.000000000185 -415.172061584053 -0.000000000078 -415.172061584064 -0.000000000010 -415.172061584 22 4.131881299364e+02 -1.730578410696e+03 5.208818439433e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12736806. IVT= 48724 IEndB= 48724 NGot= 939524096 MDV= 927706847 LenX= 927706847 LenY= 927696802 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= 4851 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12727496. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 4.95D-15 2.38D-09 XBig12= 7.86D+02 1.71D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.95D-15 2.38D-09 XBig12= 6.43D+02 7.60D+00. 39 vectors produced by pass 2 Test12= 4.95D-15 2.38D-09 XBig12= 3.05D+00 2.45D-01. 39 vectors produced by pass 3 Test12= 4.95D-15 2.38D-09 XBig12= 1.39D-03 5.11D-03. 35 vectors produced by pass 4 Test12= 4.95D-15 2.38D-09 XBig12= 7.82D-07 1.08D-04. 8 vectors produced by pass 5 Test12= 4.95D-15 2.38D-09 XBig12= 9.23D-11 1.87D-06. 2 vectors produced by pass 6 Test12= 4.95D-15 2.38D-09 XBig12= 8.35D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 201 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.923 4.868 90.078 -0.003 0.000 31.058 419.317 60.530 260.820 -0.029 -0.003 43.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243S Wed Oct 4 02:18:51 2017 -18.75061 -14.16547 -14.13442 -9.99725 -9.99101 -9.94919 -9.93772 -9.93011 -9.92459 -1.06369 -0.94455 -0.82998 -0.76862 -0.69412 -0.63698 -0.57131 -0.53028 -0.47807 -0.46627 -0.45526 -0.42687 -0.41030 -0.40757 -0.37949 -0.36667 -0.34935 -0.33515 -0.30895 -0.26388 -0.21617 -0.20473 -0.13982 -0.12712 -0.04346 -0.03099 0.08090 0.08473 0.11138 0.11407 0.12503 0.14245 0.15314 0.18447 0.20341 0.23621 0.24236 0.24751 0.25902 0.30345 0.31360 0.31442 0.33793 0.34318 0.34844 0.36293 0.36501 0.37581 0.38825 0.41194 0.42080 0.43508 0.44198 0.46338 0.48100 0.48782 0.51920 0.57471 0.57734 0.58217 0.58927 0.65376 0.66870 0.71354 0.76924 0.78811 0.81272 0.85538 0.89462 0.91090 0.94881 0.97382 1.07742 1.09471 1.16131 1.23392 1.24483 1.31463 1.42225 1.69355 22.23321 22.51262 22.52653 22.56762 22.62979 22.72058 31.23736 31.48432 41.55615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C H H H H -0.233861 -0.003472 0.023359 0.201839 0.033657 -0.334650 -0.282489 -0.216680 -0.178491 0.254033 0.262264 0.241004 0.233487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N C C C C C C -0.233861 -0.003472 0.023359 0.201839 0.033657 -0.080618 -0.020225 0.024325 0.054996 0.00000 1.13254056e+00 -1.41686861e+00 -3.22842167e-05 1.34923261e+02 4.86801292e+00 9.00782891e+01 -3.43473318e-03 1.43114804e-04 3.10580193e+01 -8.6094 -0.0008 -0.0007 0.0006 3.0943 10.3473 82.5937 115.6775 203.0993 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 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 82.5932 115.6717 203.0985 381.2177 393.0868 439.0172 480.0727 545.9869 549.0283 578.1789 678.5443 723.2483 748.9151 843.3301 847.3956 946.9140 986.5997 992.9859 1096.6139 1141.4085 1196.5866 1238.4763 1288.6656 1369.3446 1450.7443 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