Gaussian 09 GINC-KIMIK2064 CBGUSER 000095941 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.059 0 1 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29451.inp" -scrdir="/scratch/" chk=000095941.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000095941 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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 3 3 3 4 4 4 6 6 8 8 8 5 7 5 7 10 5 6 8 7 9 11 12 13 1.2187 1.2184 1.3657 1.3647 1.0136 1.476 1.3367 1.4803 1.4707 1.0773 1.0945 1.0949 1.0944 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 5 5 7 5 5 6 1 1 3 4 4 7 2 2 3 4 4 4 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 10 10 6 8 8 3 4 4 7 9 9 3 6 6 11 12 13 12 13 13 111.3651 124.3125 124.3224 108.0409 123.0024 128.9567 128.7035 125.2094 106.087 108.2768 127.4685 124.2548 129.0739 124.6959 106.2302 110.5088 111.4479 110.5047 107.9244 108.4245 107.9194 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 D26 7 7 10 10 5 5 10 10 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 1 4 1 4 2 6 2 6 1 3 1 3 7 9 7 9 11 12 13 11 12 13 2 3 2 3 179.8817 -0.0356 -0.0503 -179.9677 -179.9062 0.0307 0.0258 179.9628 -179.8944 0.0266 0.0413 179.9623 -0.0084 179.9588 -179.9391 0.0281 -59.9335 -179.9328 60.0769 119.9879 -0.0115 -120.0017 179.9277 -0.0127 -0.0408 -179.9812 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 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= 1711 NPrTT= 8961 LenC2= 1667 LenP2D= 6454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 1.89D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01027 0.01458 0.01565 0.01613 0.01758 0.02039 0.02152 0.02322 0.07001 0.07249 0.14647 0.16000 0.16004 0.16079 0.16166 0.18882 0.24018 0.24541 0.25049 0.26095 0.31914 0.34292 0.34304 0.34314 0.34895 0.35071 0.36425 0.42834 0.45431 0.50325 0.57690 0.95053 0.96350 RFO step: Lambda=-3.10322089D-06. 1 2 3 0.00149031 0.00000152 0.00000000 0.00000132 0.00000044 0.00000044 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 A21 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 2.37117 2.37069 2.67167 2.68697 1.92792 2.87921 2.58133 2.82701 2.84048 2.05991 2.09006 2.08199 2.09006 1.94019 2.17200 2.17099 1.88195 2.11516 2.28608 2.20616 2.22980 1.84723 1.91453 2.24337 2.12529 2.19250 2.24981 1.84088 1.93002 1.94965 1.93002 1.90031 1.85057 1.90027 -3.14149 -0.00007 0.00019 -3.14157 3.14155 0.00005 -0.00014 3.14154 3.14149 0.00007 -0.00006 -3.14148 -0.00004 -3.14155 3.14151 0.00000 -1.02171 -3.14113 1.02269 2.11994 0.00052 -2.11885 -3.14150 0.00000 0.00001 3.14152 -0.00029 -0.00054 -0.00070 0.00051 -0.00002 0.00003 -0.00012 -0.00008 -0.00049 -0.00006 -0.00004 -0.00006 -0.00004 -0.00018 0.00019 -0.00001 -0.00001 -0.00023 0.00024 0.00022 -0.00037 0.00015 -0.00005 0.00000 0.00005 -0.00006 -0.00003 0.00009 -0.00005 0.00010 -0.00005 -0.00002 0.00004 -0.00002 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00027 0.00016 0.00004 0.00135 -0.00015 -0.00013 -0.00041 -0.00008 -0.00143 -0.00009 0.00006 -0.00036 0.00006 -0.00030 0.00035 -0.00006 0.00011 -0.00118 0.00107 0.00021 -0.00006 -0.00015 0.00049 0.00039 -0.00087 -0.00066 0.00080 -0.00015 -0.00039 0.00069 -0.00042 0.00040 -0.00073 0.00040 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00006 0.00000 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00069 -0.00002 -0.00071 0.00070 0.00000 -0.00070 0.00003 0.00000 0.00004 0.00001 -0.00039 -0.00065 -0.00149 0.00069 0.00007 0.00029 -0.00004 -0.00023 -0.00073 -0.00006 -0.00011 0.00003 -0.00011 -0.00082 0.00107 -0.00024 -0.00019 -0.00052 0.00071 0.00079 -0.00151 0.00072 -0.00044 -0.00022 0.00066 -0.00027 -0.00048 0.00074 -0.00024 0.00041 -0.00023 -0.00020 0.00045 -0.00020 -0.00026 0.00025 -0.00030 0.00021 0.00006 -0.00020 0.00011 -0.00015 0.00031 -0.00022 0.00031 -0.00021 0.00010 -0.00001 0.00010 -0.00001 -0.00016 -0.00003 0.00011 -0.00016 -0.00003 0.00011 -0.00022 0.00005 -0.00012 0.00015 -0.00013 -0.00049 -0.00145 0.00204 -0.00009 0.00016 -0.00045 -0.00031 -0.00216 -0.00015 -0.00005 -0.00032 -0.00005 -0.00112 0.00142 -0.00030 -0.00008 -0.00170 0.00178 0.00100 -0.00157 0.00057 0.00004 0.00017 -0.00021 -0.00092 0.00033 0.00059 -0.00063 0.00110 -0.00065 0.00020 -0.00028 0.00020 -0.00020 0.00025 -0.00027 0.00018 0.00003 -0.00020 0.00011 -0.00012 0.00025 -0.00021 0.00026 -0.00020 0.00009 -0.00002 0.00007 -0.00004 0.00052 -0.00005 -0.00061 0.00054 -0.00003 -0.00058 -0.00019 0.00006 -0.00008 0.00016 2.37104 2.37020 2.67023 2.68900 1.92783 2.87937 2.58088 2.82670 2.83832 2.05976 2.09000 2.08167 2.09001 1.93907 2.17342 2.17069 1.88186 2.11346 2.28786 2.20716 2.22823 1.84779 1.91457 2.24354 2.12508 2.19158 2.25013 1.84147 1.92939 1.95075 1.92937 1.90051 1.85030 1.90048 3.14150 0.00019 -0.00008 -3.14139 3.14159 -0.00015 -0.00003 3.14142 -3.14145 -0.00015 0.00020 3.14151 0.00006 -3.14157 3.14158 -0.00004 -1.02119 -3.14117 1.02208 2.12048 0.00049 -2.11944 3.14150 0.00005 -0.00007 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000698 0.000174 0.005668 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982249e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 4 6 6 8 8 8 5 7 5 7 10 5 6 8 7 9 11 12 13 1.2548 1.2545 1.4138 1.4219 1.0202 1.5236 1.366 1.496 1.5031 1.0901 1.106 1.1017 1.106 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 5 5 7 5 5 6 1 1 3 4 4 7 2 2 3 4 4 4 11 11 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 7 10 10 6 8 8 3 4 4 7 9 9 3 6 6 11 12 13 12 13 13 111.165 124.4464 124.3887 107.8276 121.1897 130.9827 126.4037 127.7581 105.8383 109.6946 128.5355 121.7699 125.6209 128.9045 105.4746 110.5819 111.7066 110.582 108.8799 106.03 108.8776 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 10 10 5 5 10 10 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 1 4 1 4 2 6 2 6 1 3 1 3 7 9 7 9 11 12 13 11 12 13 2 3 2 180.0057 -0.0039 0.0112 -179.9985 179.9976 0.0027 -0.0078 179.9972 -180.0061 0.0038 -0.0037 180.0062 -0.0022 -179.9975 179.9951 -0.0002 -58.5395 -179.9733 58.5956 121.4635 0.0297 -121.4014 180.0051 -0.0001 0.0008 -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 0 106.059 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.588260 0.000000 2.330620 2.333032 0.000000 2.395436 3.439754 2.271710 0.000000 1.218729 3.440377 1.365668 1.475984 0.000000 3.443857 2.384827 2.268764 1.336747 2.277606 0.000000 3.439098 1.218397 1.364702 2.276601 2.255085 1.470695 0.000000 2.995009 4.853137 3.687818 1.480253 2.598022 2.542876 3.733055 0.000000 4.462440 2.772857 3.299641 2.167851 3.331560 1.077311 2.259905 2.937739 0.000000 2.701515 2.706403 1.013627 3.254358 2.110247 3.250960 2.109454 4.622745 4.247139 0.000000 3.022852 5.439807 4.084946 2.127021 2.903079 3.241762 4.301030 1.094470 3.681445 4.940587 0.000000 4.057669 5.103262 4.403034 2.138939 3.507151 2.721126 4.127251 1.094854 2.689210 5.392857 1.770352 0.000000 3.024949 5.440778 4.085685 2.126930 2.903939 3.241743 4.301574 1.094417 3.681290 4.941715 1.775601 1.770252 0.000000 3.9291300 1.8698280 1.2770897 -9.94632 -9.92920 -9.91156 -1.01927 -0.99897 -0.91867 -0.77756 -0.68115 -0.62955 -0.58221 -0.54550 -0.46922 -0.45366 -0.42841 -0.40150 -0.39448 -0.39392 -0.37401 -0.37081 -0.35708 -0.27461 -0.26459 -0.25076 -0.22923 -0.13079 0.01149 0.02151 0.05718 0.08523 0.11060 0.13163 0.13687 0.14773 0.16577 0.17853 0.19927 0.21649 0.22509 0.25660 0.25931 0.26247 0.28940 0.32462 0.33357 0.33868 0.36760 0.37137 0.38769 0.41938 0.44613 0.46324 0.48500 0.49341 0.53326 0.53533 0.58666 0.65474 0.69783 0.72453 0.73936 0.74770 0.77776 0.81120 0.81454 0.85811 0.90338 0.91348 0.93915 0.97543 1.06098 1.06959 1.09449 1.24026 1.27363 1.35994 1.64699 1.66889 22.27738 22.43814 22.51335 22.61079 22.71317 31.45015 41.52171 41.52948 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 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 -18.77819 -18.77398 -14.05733 -10.03137 -10.03010 -9.94632 -9.92920 -9.91156 -1.01927 -0.99897 -0.91867 -0.77756 -0.68115 -0.62955 -0.58221 -0.54550 -0.46922 -0.45366 -0.42841 -0.40150 -0.39448 -0.39392 -0.37401 -0.37081 -0.35708 -0.27461 -0.26459 -0.25076 -0.22923 -0.13079 0.01149 0.02151 0.05718 0.08523 0.11060 0.13163 0.13687 0.14773 0.16577 0.17853 0.19927 0.21649 0.22509 0.25660 0.25931 0.26247 0.28940 0.32462 0.33357 0.33868 0.36760 0.37137 0.38769 0.41938 0.44613 0.46324 0.48500 0.49341 0.53326 0.53533 0.58666 0.65474 0.69783 0.72453 0.73936 0.74770 0.77776 0.81120 0.81454 0.85811 0.90338 0.91348 0.93915 0.97543 1.06098 1.06959 1.09449 1.24026 1.27363 1.35994 1.64699 1.66889 22.27738 22.43814 22.51335 22.61079 22.71317 31.45015 41.52171 41.52948 0.58054 -0.00010 0.00000 -0.00007 0.00000 0.00000 0.00000 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-0.07898 -0.22766 0.00007 0.02744 -0.00055 0.13540 0.21118 -0.38822 1.12539 -1.07981 0.25428 -0.66851 -0.00720 1.62761 1.77002 0.66973 -0.05061 -0.19934 0.19703 0.13257 -0.07456 -0.03705 0.00915 -0.13463 0.06911 -0.02968 0.01804 0.01138 0.00007 0.00000 -0.00003 -0.00029 -0.00020 -0.00026 -0.00013 -0.00026 0.00164 -0.00034 0.00231 0.03329 0.09744 -0.03981 0.02530 0.07708 -0.03594 -0.04506 -0.03209 -0.07348 -0.01581 -0.18961 0.04981 0.08545 -0.12985 -0.03989 0.09413 0.01978 0.01199 -0.05248 -0.03901 -0.07285 0.00882 -0.02357 0.01699 0.07734 0.02597 -0.04740 0.11828 -0.00421 -0.00602 0.03474 -0.03795 -0.02435 0.00691 -0.02298 0.02094 0.03963 -0.06399 0.00684 0.05645 0.00520 0.01407 0.02984 0.06457 0.00387 -0.09131 -0.02120 -0.04138 -0.05707 -0.14713 0.01428 -0.01636 -0.07027 -0.03382 0.05179 0.04865 -0.17078 -0.10845 0.13733 -0.30599 0.07861 0.01393 -0.03346 1.05756 0.24837 0.54273 -0.79913 0.07077 -0.06923 -0.05712 -0.12578 0.02384 -0.00268 0.00199 0.00785 0.00143 0.00122 -0.00257 -0.00479 -0.00020 -0.00002 -0.00015 0.00103 0.00060 0.00018 0.00078 0.00333 -0.00181 -0.00124 -0.00937 -0.01427 0.01807 -0.01188 0.00468 0.03529 -0.01768 -0.02953 -0.00890 -0.05688 0.01248 -0.11392 0.02961 0.04930 -0.08374 -0.02918 0.09173 0.00484 0.01976 -0.06166 -0.23714 -0.16311 0.09092 -0.75675 0.02441 1.16582 0.27412 -0.23564 1.73209 -0.03706 -0.68463 -0.02008 -0.61451 -0.54437 -0.15082 0.04370 -0.08327 0.40634 0.04555 -0.34736 0.63886 -0.15376 -0.17911 -0.08184 0.00035 0.26927 -0.04089 -0.20412 -0.73578 -0.18285 -0.72388 0.13629 0.19422 -0.06821 -0.26278 0.27923 -0.14630 0.07680 0.08025 -0.51334 1.02568 -1.10637 -0.07869 -0.22600 -1.97465 -0.49122 -1.10369 0.70378 0.34250 0.04020 0.05565 0.17691 -0.09067 0.01660 0.00713 -0.11332 0.05140 0.00979 0.00431 0.00737 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 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 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13248 0.85918 0.97741 0.83577 1.16609 1.24585 0.98303 0.29140 0.33470 0.34537 1.13248 0.85918 0.97852 0.83078 1.07808 1.33644 0.97913 0.19988 0.43047 0.34547 1.15906 0.83110 0.83502 0.66345 0.99832 1.00864 1.16988 0.03773 0.18632 0.45921 1.17440 0.81398 0.77023 0.33472 0.95520 0.90328 0.73993 -0.13965 -0.07689 0.21553 1.17443 0.81402 0.79848 0.17993 0.86165 0.93783 0.74868 0.10352 0.15241 0.15678 1.17433 0.81402 0.75571 0.56929 0.92616 0.95161 0.77011 0.03897 0.22273 0.22136 1.17444 0.81411 0.79887 0.17691 0.90246 0.89482 0.74879 0.05927 0.13954 0.15805 1.17412 0.81435 0.72563 0.71032 0.89616 0.92693 0.94199 0.15331 0.20143 0.22105 0.51423 0.19412 0.48449 0.15918 0.50770 0.24019 0.51190 0.25447 0.50773 0.24020 1.2756 1.3696 -0.0031 1.8716 -57.0551 -41.7959 -45.2547 8.4660 0.0034 0.0054 -9.0198 6.2393 2.7805 8.4660 0.0034 0.0054 21.9281 -2.6024 -0.0019 -16.3156 4.8920 -0.0288 -1.5439 -3.8846 -0.0044 0.0071 -788.4836 -331.6214 -49.3808 11.6438 0.0404 8.0567 0.0236 -0.0076 -0.0124 -180.5202 -114.9784 -72.6174 0.0008 -0.0115 -6.4112 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.703547 0.000000 2.383034 2.381883 0.000000 2.497420 3.562013 2.344349 0.000000 1.254768 3.543828 1.413789 1.523610 0.000000 3.549650 2.490318 2.328432 1.365980 2.337015 0.000000 3.548944 1.254517 1.421881 2.347160 2.339264 1.503117 0.000000 3.080142 5.005362 3.764817 1.495991 2.630620 2.604662 3.823343 0.000000 4.591530 2.865336 3.363109 2.215718 3.407666 1.090056 2.274409 3.038823 0.000000 2.740713 2.734546 1.020209 3.333884 2.161325 3.316992 2.168225 4.703619 4.314174 0.000000 3.076156 5.592106 4.150936 2.150481 2.917470 3.313921 4.394909 1.106010 3.799552 5.007462 0.000000 4.154718 5.289117 4.501452 2.161251 3.558729 2.799337 4.234218 1.101742 2.816113 5.495130 1.796022 0.000000 3.076818 5.591843 4.151072 2.150485 2.917860 3.313627 4.394758 1.106013 3.799027 5.007683 1.766948 1.796000 0.000000 3.7371739 1.7669127 1.2087299 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= 88 88 88 88 88 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 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= 1711 NPrTT= 8961 LenC2= 1657 LenP2D= 6394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.14D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -398.029884372564 -397.933216104808 0.096668267757 -398.193579126109 -0.260363021301 -398.234744088379 -0.041164962270 -398.238866300517 -0.004122212138 -398.239721429425 -0.000855128907 -398.239859184798 -0.000137755374 -398.239873153825 -0.000013969027 -398.239873664284 -0.000000510459 -398.239930979156 -0.000057314872 -398.239931047422 -0.000000068266 -398.239931034553 0.000000012869 -398.239931051095 -0.000000016542 -398.239931051713 -0.000000000618 -398.239931051727 -0.000000000014 -398.239931051742 -0.000000000015 -398.239931051741 0.000000000001 -398.239931052 17 3.972827654777e+02 -1.634485754307e+03 4.875019989452e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01865738e-01 5.38851154e-01 -1.21241054e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 7 6 6 6 6 6 1 1 1 1 1 0.041094031 -0.043547111 0.000005202 -0.061961803 -0.005994219 0.000019917 -0.016900564 -0.047945604 -0.000062684 0.020711283 0.020766872 0.000022328 0.005179585 0.023381379 0.000049535 -0.004166243 0.016476614 -0.000038040 0.011117984 0.033359691 0.000031752 0.001494197 0.003171807 -0.000004300 -0.005735320 0.006743835 0.000000449 -0.002155506 -0.005268031 0.000001960 0.006367549 -0.003014549 0.003595905 -0.001448821 0.004880487 0.000006616 0.006403628 -0.003011171 -0.003628641 0.061961803 0.018451965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.253699893708 -398.253716443372 -0.000016549664 -398.253711315035 0.000005128338 -398.253719654542 -0.000008339507 -398.253720125308 -0.000000470767 -398.253720165959 -0.000000040650 -398.253720176267 -0.000000010308 -398.253720177606 -0.000000001339 -398.253720177777 -0.000000000171 -398.253720177793 -0.000000000016 -398.253720178 10 3.964674437331e+02 -1.615568549293e+03 4.785893225822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9341752. IVT= 43956 IEndB= 43956 NGot= 402653184 MDV= 394222669 LenX= 394222669 LenY= 394214128 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= 4095 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 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 -18.783045 -18.780513 -14.058028 -10.039390 -10.039207 -9.962171 -9.943578 -9.920612 -0.996094 -0.979940 -0.891608 -0.768231 -0.679917 -0.619235 -0.570680 -0.536115 -0.465421 -0.435364 -0.426296 -0.404055 -0.395499 -0.388963 -0.374964 -0.361287 -0.360943 -0.272199 -0.260923 -0.255048 -0.231233 -0.139158 -0.009063 0.006999 0.055174 0.077858 0.103656 0.123056 0.124783 0.137424 0.155457 0.164514 0.182422 0.210290 0.218352 0.229757 0.246136 0.265323 0.281293 0.317000 0.324916 0.330118 0.338490 0.367105 0.373737 0.417790 0.437710 0.443468 0.450085 0.467146 0.498378 0.531148 0.571891 0.632737 0.681415 0.715974 0.729367 0.746886 0.768778 0.799143 0.815127 0.851857 0.888975 0.899982 0.933444 0.975509 1.039560 1.061714 1.084323 1.228403 1.270586 1.348286 1.642429 1.668160 22.266374 22.424481 22.483634 22.597409 22.678323 31.443801 41.510475 41.522294 29.117100 29.117165 22.043830 15.957089 15.958063 15.955552 15.953769 15.955921 2.429713 2.671547 2.161597 1.658346 1.514364 1.927950 1.547811 1.552725 1.591842 1.203881 1.463060 1.957617 2.022838 1.103437 2.001518 1.720003 1.358948 1.891831 1.609760 2.332625 2.453820 1.964302 2.251189 1.866285 1.450531 1.163276 1.335673 1.403386 1.276312 1.880668 0.944426 1.532194 1.463083 1.592875 1.294983 2.325328 1.335589 1.315766 1.546210 2.718622 1.374222 1.639202 2.424334 1.315215 1.819526 1.488859 1.892716 2.656329 2.633753 2.585984 2.667367 2.122132 2.345026 2.793244 2.378192 2.646389 2.596867 2.357265 2.655671 2.568879 3.075489 2.722928 3.048909 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0.06331 -1.93372 0.33249 -1.10482 0.72846 0.35889 -0.01566 -0.00410 0.12377 -0.08909 0.01818 0.00903 -0.11148 0.05689 0.00806 -0.00170 0.00370 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 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 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13256 0.85911 0.98188 0.85014 1.16322 1.21561 0.98382 0.31178 0.33466 0.35670 1.13257 0.85911 0.98291 0.84758 1.04797 1.33310 0.97982 0.21047 0.44022 0.35600 1.15918 0.83110 0.83076 0.70709 0.97209 0.98972 1.15774 0.08252 0.20168 0.47546 1.17449 0.81404 0.76912 0.37895 0.94151 0.88084 0.73000 -0.14445 -0.07519 0.21793 1.17458 0.81407 0.79717 0.24610 0.83600 0.91396 0.72649 0.09060 0.13712 0.16652 1.17439 0.81408 0.75441 0.58762 0.90574 0.93789 0.76831 0.02905 0.20540 0.23139 1.17459 0.81415 0.79934 0.22625 0.87886 0.86828 0.72703 0.04717 0.12903 0.16706 1.17416 0.81437 0.72414 0.72525 0.88310 0.92612 0.93653 0.14958 0.20401 0.22032 0.50821 0.21016 0.48178 0.16594 0.50255 0.24422 0.50825 0.25812 0.50255 0.24422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.189484 -0.189728 -0.407342 0.312770 0.097394 -0.408279 0.168253 -0.757586 0.281628 0.352283 0.253233 0.233629 0.253229 0.00000 5.89821206e-01 6.98380619e-01 2.47173621e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4992 1.7751 0.0006 2.3235 -56.9777 -41.9631 -45.8984 8.3300 0.0000 0.0012 -8.6980 6.3166 2.3813 8.3300 0.0000 0.0012 27.0858 -1.0352 -0.0132 -16.3924 6.8632 0.0018 -1.0053 -3.7183 -0.0023 -0.0024 -830.7686 -346.4136 -50.6085 10.9256 -0.0461 7.9643 -0.0198 -0.0412 -0.0409 -188.8062 -121.8033 -76.2904 -0.0136 -0.0080 -7.1907 0 -398.2537202 8.807E-9 3.041E-4 -6.4667208,4.6962563,1.7704646,6.1931619,0.0000166,0.0008557 C01 [X(C5H5N1O2)] 0.5898212 0.6983806 0.0002472 @ -0.000060452 0.000377138 0.000008008 0.000536225 -0.000021888 0.000003550 0.000979911 -0.000504961 0.000009640 0.000039354 0.000277075 0.000004635 -0.000757102 -0.000445076 -0.000019918 -0.000339074 -0.000384159 -0.000000242 -0.000340077 0.000830780 -0.000006929 0.000022262 -0.000097416 0.000002301 0.000046813 -0.000045385 0.000000979 -0.000095029 0.000061534 -0.000000938 -0.000049318 0.000004513 -0.000011284 0.000065452 -0.000055429 -0.000000226 -0.000048966 0.000003275 0.000010423 106.059 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000095941 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29768.inp" -scrdir="/scratch/" chk=000095941-Freq.chk nprocshared=4 mem=3GB #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 000095941 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 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 (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| 0.000955 0.000298 0.009120 0.002999 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.989941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 342.2580510979 90 212 90 29 29 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 0 106.059 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.703548 0.000000 2.383034 2.381884 0.000000 2.497419 3.562014 2.344349 0.000000 1.254768 3.543828 1.413789 1.523610 0.000000 3.549650 2.490318 2.328432 1.365980 2.337014 0.000000 3.548944 1.254517 1.421881 2.347161 2.339264 1.503118 0.000000 3.080142 5.005362 3.764817 1.495991 2.630619 2.604662 3.823344 0.000000 4.591530 2.865336 3.363109 2.215719 3.407666 1.090056 2.274409 3.038823 0.000000 2.740713 2.734546 1.020209 3.333884 2.161325 3.316992 2.168225 4.703619 4.314174 0.000000 3.076155 5.592106 4.150936 2.150481 2.917469 3.313921 4.394909 1.106011 3.799553 5.007462 0.000000 4.154717 5.289117 4.501452 2.161251 3.558728 2.799337 4.234219 1.101742 2.816114 5.495130 1.796023 0.000000 3.076818 5.591843 4.151071 2.150485 2.917860 3.313626 4.394758 1.106012 3.799027 5.007684 1.766948 1.795999 0.000000 C5H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:8,6,4,7,5,3,2,1/CRV:2.3,3.3,4.3,5.3,7.1,8.1/rA:13O1O1NC3C3C3C3CHHHHH/rB:;;;s1s3s4;s4;s2s3s6;s4;s6;s3;s8;s8;s8;/rC:;;;;;;;;;;;;; 3.7371747 1.7669123 1.2087298 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= 1711 NPrTT= 8961 LenC2= 1657 LenP2D= 6394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.14D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 88 88 88 88 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -398.038512619828 -397.863224756899 0.175287862929 -398.185566090046 -0.322341333147 -398.247877757267 -0.062311667221 -398.251987231201 -0.004109473934 -398.253634622256 -0.001647391055 -398.253683952758 -0.000049330502 -398.253691406838 -0.000007454080 -398.253694432081 -0.000003025243 -398.253704501192 -0.000010069112 -398.253704258109 0.000000243083 -398.253704570726 -0.000000312617 -398.253704569914 0.000000000812 -398.253704587802 -0.000000017887 -398.253704588419 -0.000000000617 -398.253704588565 -0.000000000146 -398.253704588570 -0.000000000005 -398.253704588568 0.000000000002 -398.253704589 18 3.964674904291e+02 -1.615568694505e+03 4.785894483895e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9341900. IVT= 44104 IEndB= 44104 NGot= 402653184 MDV= 394222521 LenX= 394222521 LenY= 394213980 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= 4095 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= 402652960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9327973. 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= 4095 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= 4.21D-15 2.38D-09 XBig12= 3.52D+02 1.70D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.21D-15 2.38D-09 XBig12= 1.54D+02 2.85D+00. 39 vectors produced by pass 2 Test12= 4.21D-15 2.38D-09 XBig12= 5.21D-01 1.23D-01. 39 vectors produced by pass 3 Test12= 4.21D-15 2.38D-09 XBig12= 5.38D-04 3.22D-03. 29 vectors produced by pass 4 Test12= 4.21D-15 2.38D-09 XBig12= 1.20D-07 5.18D-05. 6 vectors produced by pass 5 Test12= 4.21D-15 2.38D-09 XBig12= 3.49D-11 9.83D-07. 2 vectors produced by pass 6 Test12= 4.21D-15 2.38D-09 XBig12= 1.28D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 193 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.324 9.958 64.281 0.001 0.000 32.269 252.151 67.349 124.969 0.002 0.002 47.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT187.100S 2017-06-29T17:29:48.000+02:00 -18.78304 -18.78051 -14.05803 -10.03939 -10.03921 -9.96216 -9.94358 -9.92061 -0.99609 -0.97994 -0.89161 -0.76823 -0.67991 -0.61923 -0.57068 -0.53611 -0.46542 -0.43536 -0.42629 -0.40405 -0.39550 -0.38896 -0.37496 -0.36128 -0.36094 -0.27220 -0.26092 -0.25504 -0.23123 -0.13915 -0.00906 0.00700 0.05517 0.07786 0.10366 0.12306 0.12479 0.13743 0.15546 0.16452 0.18244 0.21029 0.21836 0.22977 0.24613 0.26532 0.28130 0.31700 0.32492 0.33014 0.33848 0.36712 0.37374 0.41780 0.43772 0.44347 0.45009 0.46716 0.49837 0.53114 0.57191 0.63274 0.68143 0.71598 0.72936 0.74688 0.76877 0.79916 0.81511 0.85186 0.88896 0.89997 0.93343 0.97547 1.03956 1.06173 1.08433 1.22841 1.27057 1.34829 1.64245 1.66818 22.26638 22.42448 22.48364 22.59742 22.67833 31.44380 41.51048 41.52230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C H H H H H -0.189517 -0.189768 -0.407382 0.312826 0.097430 -0.408258 0.168286 -0.757636 0.281629 0.352276 0.253241 0.233635 0.253237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.189517 -0.189768 -0.055106 0.312826 0.097430 -0.126629 0.168286 -0.017522 0.00000 6.48696200e-01 -6.44048786e-01 -4.66061288e-05 9.63238500e+01 9.95814328e+00 6.42808473e+01 8.35101886e-04 8.49200313e-06 3.22686435e+01 -3.0904 -0.0010 -0.0002 0.0002 1.7274 7.6820 89.8510 162.5297 184.8784 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 89.8335 162.5272 184.8743 243.5682 361.0235 381.4247 540.6097 569.4752 613.1210 628.0206 680.6180 742.7451 750.3015 857.5847 912.9133 991.1842 1040.3149 1066.8571 1174.2647 1257.0308 1296.1556 1308.8785 1400.9719 1448.3594 1457.1691 1643.1506 1650.5701 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