Gaussian 09 GINC-KIMIK2064 CBGUSER 000262208 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 132.0797 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20787.inp" -scrdir="/scratch/" chk=000262208.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 000262208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 R15 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 7 9 6 9 7 10 8 10 8 13 14 7 8 11 12 1.3792 1.4426 1.4096 1.3125 1.3531 1.3749 1.3909 1.361 1.3657 1.009 1.0091 1.4372 1.4207 1.0736 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 6 7 8 8 8 13 2 2 7 1 1 3 4 4 5 1 1 2 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 9 10 10 13 14 14 7 8 8 3 6 6 5 6 6 2 11 11 4 12 12 103.6676 105.5015 112.5626 119.1414 120.4341 120.8276 118.7383 108.516 134.6385 116.8455 126.0062 108.1291 125.8647 118.4618 118.1526 123.3856 114.1857 112.2081 133.6062 127.4332 116.1835 116.3833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 9 9 7 7 9 9 6 6 10 10 7 7 10 10 8 8 13 13 14 14 2 2 8 8 2 2 7 7 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 9 9 6 6 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 8 3 6 2 11 7 8 1 11 1 6 4 12 5 6 3 12 4 6 4 6 1 3 1 3 4 5 4 5 -179.9949 0.0051 -0.0109 -179.9981 -0.0078 179.9949 0.0116 179.9952 179.9971 -0.003 0.0067 179.9929 179.9991 0.0015 -0.0062 -179.9923 179.9983 -0.0042 0.0029 -179.9997 0.0013 -179.9987 179.9991 -0.0008 179.9988 0.0013 0.0017 -179.9958 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 2263 LenP2D= 8576. 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 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01663 0.01709 0.01843 0.01889 0.01961 0.01996 0.02117 0.02142 0.02145 0.02145 0.02196 0.11255 0.16003 0.16016 0.16188 0.19604 0.23613 0.24882 0.25000 0.25062 0.27086 0.29683 0.33546 0.36685 0.37466 0.41168 0.42347 0.45405 0.46094 0.46277 0.47019 0.49364 0.51617 0.51935 0.56295 0.59798 RFO step: Lambda=-1.05293242D-05. 1 2 3 0.00153061 0.00000343 0.00000000 0.00000444 0.00000269 0.00000269 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 D27 D28 2.67531 2.70336 2.68077 2.49878 2.54671 2.59708 2.60315 2.58119 2.58264 1.92352 1.92519 2.66712 2.69271 2.05271 2.06548 1.80179 1.81275 1.93658 2.06900 2.10188 2.06931 2.11200 1.92946 2.31903 2.03470 2.18826 1.86923 2.22570 2.07476 2.06274 2.14568 2.01155 2.02271 2.24892 2.23765 2.02258 2.02295 3.14085 -0.00098 0.00183 -3.14142 0.00108 -3.14092 -0.00182 -3.14150 -3.14159 0.00030 -0.00067 -3.14090 3.14149 -0.00014 0.00062 3.14085 -3.14159 0.00005 -0.00001 -3.14156 -0.00001 3.14133 -3.14127 0.00007 -3.14133 0.00022 -0.00016 3.14139 0.00020 -0.00165 -0.00031 0.00044 -0.00030 -0.00003 0.00033 -0.00017 -0.00009 -0.00022 -0.00039 0.00070 0.00007 -0.00029 0.00022 0.00010 -0.00021 0.00018 0.00013 -0.00011 0.00043 -0.00032 -0.00020 0.00048 -0.00028 0.00014 -0.00019 0.00006 0.00005 0.00002 -0.00007 0.00050 -0.00041 -0.00009 -0.00011 0.00008 0.00003 0.00004 0.00005 -0.00010 -0.00001 -0.00006 -0.00004 0.00010 -0.00001 0.00000 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00321 -0.00336 0.00087 0.00107 -0.00009 -0.00009 -0.00021 0.00042 0.00004 -0.00062 -0.00042 -0.00112 0.00056 -0.00048 0.00049 0.00025 -0.00081 -0.00029 0.00027 -0.00061 0.00006 0.00055 0.00062 -0.00002 -0.00060 -0.00008 -0.00096 0.00105 0.00043 0.00000 -0.00044 0.00091 0.00151 -0.00242 -0.00043 0.00025 0.00018 -0.00027 -0.00036 0.00067 0.00007 0.00040 0.00025 -0.00067 0.00003 0.00001 0.00011 -0.00025 0.00026 -0.00004 -0.00006 0.00024 -0.00028 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00010 0.00012 0.00003 0.00010 0.00008 -0.00006 -0.00008 -0.00006 -0.00383 -0.00092 0.00047 -0.00076 -0.00007 0.00055 -0.00051 -0.00019 0.00004 -0.00048 0.00212 0.00012 -0.00029 0.00014 -0.00027 -0.00109 0.00050 0.00032 -0.00049 0.00249 -0.00200 -0.00033 0.00133 -0.00100 0.00022 -0.00038 0.00016 0.00001 0.00034 -0.00036 0.00208 -0.00202 -0.00005 -0.00032 0.00039 -0.00007 0.00278 0.00379 -0.00697 -0.00066 -0.00404 -0.00257 0.00687 -0.00042 0.00012 -0.00110 0.00236 -0.00237 0.00034 0.00047 -0.00215 0.00258 -0.00002 -0.00016 0.00003 -0.00011 -0.00005 0.00099 -0.00125 -0.00021 -0.00098 -0.00084 0.00056 0.00069 0.00315 -0.00719 -0.00005 0.00155 -0.00085 -0.00016 0.00033 -0.00008 -0.00015 -0.00057 -0.00090 0.00100 0.00068 -0.00077 0.00063 -0.00003 -0.00190 0.00021 0.00059 -0.00110 0.00255 -0.00145 0.00029 0.00131 -0.00160 0.00014 -0.00134 0.00120 0.00045 0.00035 -0.00079 0.00298 -0.00052 -0.00247 -0.00075 0.00064 0.00011 0.00251 0.00343 -0.00630 -0.00059 -0.00363 -0.00232 0.00621 -0.00038 0.00012 -0.00099 0.00210 -0.00211 0.00030 0.00042 -0.00191 0.00230 -0.00001 -0.00014 0.00003 -0.00010 -0.00005 0.00090 -0.00113 -0.00018 -0.00088 -0.00075 0.00049 0.00062 2.67846 2.69617 2.68072 2.50033 2.54586 2.59692 2.60349 2.58110 2.58249 1.92295 1.92429 2.66812 2.69339 2.05194 2.06611 1.80176 1.81085 1.93679 2.06958 2.10078 2.07185 2.11055 1.92975 2.32034 2.03310 2.18839 1.86789 2.22690 2.07521 2.06309 2.14488 2.01453 2.02219 2.24645 2.23690 2.02322 2.02306 -3.13982 0.00245 -0.00447 3.14118 -0.00255 3.13995 0.00439 3.14130 -3.14146 -0.00069 0.00144 3.14017 -3.14140 0.00028 -0.00129 -3.14003 3.14158 -0.00009 0.00002 3.14153 -0.00006 -3.14096 3.14079 -0.00011 3.14098 -0.00053 0.00034 -3.14117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001647 0.000289 0.004512 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159145e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 5 5 6 6 9 10 7 9 6 9 7 10 8 10 8 13 14 7 8 11 12 1.4157 1.4306 1.4186 1.3223 1.3477 1.3743 1.3775 1.3659 1.3667 1.0179 1.0188 1.4114 1.4249 1.0862 1.093 -DE/DX = 0.0002|-DE/DX = -0.0016|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 7 6 7 8 8 8 13 2 2 7 1 1 3 4 4 5 1 1 2 3 3 4 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 9 10 10 13 14 14 7 8 8 3 6 6 5 6 6 2 11 11 4 12 12 103.235 103.8629 110.9578 118.5447 120.4289 118.5625 121.0087 110.5497 132.8705 116.5798 125.3778 107.0991 127.5231 118.8752 118.1866 122.9382 115.2532 115.8928 128.8539 128.208 115.8853 115.9066 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D26 D27 9 9 7 7 9 9 6 6 10 10 7 7 10 10 8 8 13 13 14 14 2 2 8 8 2 2 7 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 7 7 9 9 6 6 9 9 7 7 10 10 8 8 10 10 8 8 8 8 7 7 7 7 8 8 8 3 6 2 11 7 8 1 11 1 6 4 12 5 6 3 12 4 6 4 6 1 3 1 3 4 5 4 -180.0423 -0.0564 0.1049 180.0101 0.0619 180.0388 -0.1041 180.0055 -179.9997 0.0172 -0.0382 180.0395 -180.0059 -0.0082 0.0354 -180.0423 180.0003 0.0027 -0.0004 180.002 -0.0005 -180.015 180.0185 0.004 180.0152 0.0128 -0.009 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 132.0797 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.314167 0.000000 2.434656 3.618015 0.000000 4.092134 3.791906 2.452995 0.000000 4.733995 3.165581 4.240973 2.368648 0.000000 2.280685 1.409572 2.485016 2.411969 2.453335 0.000000 1.379243 2.310672 1.353128 2.726532 3.718702 1.437221 0.000000 3.596879 2.611371 2.876621 1.390915 1.365736 1.420665 2.434748 0.000000 1.442613 1.312532 3.544019 4.503879 4.378437 2.167618 2.218950 3.576081 0.000000 3.596400 4.101899 1.374871 1.360961 3.608810 2.724706 2.269108 2.372866 4.425169 0.000000 2.098698 2.195244 4.455363 5.575931 5.353932 3.234915 3.189953 4.633312 1.073597 5.441486 0.000000 4.519652 5.205419 2.110280 2.100253 4.468027 3.829838 3.270674 3.355702 5.471997 1.105371 6.460561 0.000000 4.869515 2.910667 4.859008 3.290918 1.009048 2.677357 4.089330 2.068707 4.214073 4.434231 5.075688 5.368921 0.000000 5.627283 4.171706 4.807787 2.570533 1.009091 3.363615 4.507421 2.072676 5.367197 3.924300 6.355822 4.594521 1.736544 0.000000 2.3123979 1.5027447 0.9108293 -10.01811 -10.01398 -10.01211 -9.97986 -9.96564 -1.06415 -0.92611 -0.89171 -0.87240 -0.81172 -0.72711 -0.63775 -0.61668 -0.57720 -0.53668 -0.51345 -0.48339 -0.47623 -0.44906 -0.43585 -0.40065 -0.38398 -0.36779 -0.34272 -0.30082 -0.27924 -0.26575 -0.25320 -0.21988 -0.21597 -0.08719 -0.06199 -0.03596 0.04574 0.05774 0.07957 0.09086 0.09394 0.10591 0.14133 0.16727 0.18218 0.19812 0.21295 0.23147 0.23627 0.24194 0.25259 0.26945 0.27607 0.28913 0.30236 0.31868 0.32620 0.35253 0.35421 0.37373 0.39390 0.41277 0.41450 0.42338 0.44756 0.48908 0.49115 0.53598 0.55783 0.56964 0.57140 0.58626 0.61836 0.64244 0.66938 0.68667 0.71480 0.73929 0.75405 0.79436 0.80900 0.81380 0.85119 0.91556 0.94349 0.96960 1.02646 1.06348 1.08543 1.14109 1.17343 1.29047 1.39073 1.39802 1.45683 1.70339 22.31081 22.41463 22.46000 22.52243 22.64794 31.43028 31.48397 31.50869 31.52186 41.47329 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85656 -14.04231 -14.04224 -14.01655 -14.01504 -10.01811 -10.01398 -10.01211 -9.97986 -9.96564 -1.06415 -0.92611 -0.89171 -0.87240 -0.81172 -0.72711 -0.63775 -0.61668 -0.57720 -0.53668 -0.51345 -0.48339 -0.47623 -0.44906 -0.43585 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-0.10961 -0.67386 0.55403 0.18208 0.00021 -0.73407 0.59837 -0.24864 0.00018 0.54988 0.02705 0.14110 -0.00004 0.17172 0.00014 0.39059 -0.05473 -0.05190 -0.11131 0.00018 0.53246 0.27554 -0.06750 0.00010 -0.18796 0.13166 0.18068 -0.00064 -0.00004 -0.01825 0.07126 -0.10256 -0.00065 1.42015 -0.00100 0.24043 -0.67160 -1.49708 -0.47883 1.35960 0.15635 1.46205 -0.25748 0.57932 -0.52293 -0.28261 -0.08305 -0.01586 0.30694 0.26139 0.16805 0.52333 -0.00056 -0.02038 -0.03041 -0.03727 -0.05350 -0.04040 -0.02181 -0.00001 0.01250 -0.01082 0.00735 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13245 0.85917 0.96667 0.88557 1.07482 1.12086 1.21281 0.22410 0.26560 0.44943 1.15980 0.83030 0.89075 0.75209 0.90668 1.14418 0.86517 -0.05961 0.28661 0.28716 1.15976 0.83033 0.88942 0.73978 0.93252 1.11327 0.88092 -0.07040 0.23388 0.29519 1.15974 0.83038 0.88555 0.73278 1.13528 0.90973 0.88714 0.30260 -0.09924 0.31388 1.15904 0.83136 0.82201 0.73022 1.00189 0.97140 1.19193 0.19954 0.17321 0.51944 1.17421 0.81412 0.75482 0.36900 0.89405 0.86290 0.88601 -0.05192 0.12554 0.26019 1.17433 0.81409 0.77839 0.27049 0.78451 0.93948 0.83052 -0.03661 0.13423 0.19714 1.17442 0.81412 0.77793 0.24730 0.90962 0.85920 0.77568 0.15501 -0.06767 0.17330 1.17455 0.81402 0.80033 0.44583 0.98308 0.70842 0.82068 0.10641 0.09350 0.20053 1.17450 0.81427 0.78321 0.48063 0.88415 0.91449 0.74498 0.18057 0.16523 0.20789 0.51121 0.21182 0.50882 0.24251 0.49184 0.16506 0.48952 0.17040 0.3554 -3.6388 -0.0001 3.6561 -49.9848 -56.3688 -58.1986 -2.0953 -0.0008 0.0003 4.8659 -1.5181 -3.3479 -2.0953 -0.0008 0.0003 -28.2705 -23.6357 0.0123 33.9415 -18.5782 0.0030 -3.4306 3.8783 0.0017 0.0017 -766.4154 -573.7011 -57.0816 -6.1612 0.0036 -35.0360 -0.0081 0.0112 -0.0145 -199.7244 -165.5484 -118.5696 -0.0014 -0.0034 0.9676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.325721 0.000000 2.455536 3.633219 0.000000 4.107650 3.784953 2.465071 0.000000 4.726601 3.135003 4.243086 2.362974 0.000000 2.274031 1.418600 2.474916 2.404638 2.452742 0.000000 1.415712 2.325946 1.347663 2.707526 3.693467 1.411379 0.000000 3.602884 2.606398 2.877134 1.377529 1.366675 1.424921 2.412902 0.000000 1.430559 1.322298 3.546118 4.496292 4.354407 2.158654 2.231163 3.568794 0.000000 3.607215 4.096680 1.374313 1.365905 3.602912 2.703852 2.242735 2.358279 4.413160 0.000000 2.140935 2.174981 4.504433 5.582370 5.306602 3.230356 3.242848 4.623755 1.086245 5.463457 0.000000 4.522745 5.188351 2.096418 2.089234 4.450735 3.796607 3.235925 3.326977 5.450121 1.093004 6.478632 0.000000 4.848462 2.863625 4.859275 3.291222 1.017883 2.675965 4.062902 2.076776 4.176662 4.429891 4.998055 5.354544 0.000000 5.618255 4.149070 4.792746 2.538164 1.018768 3.358584 4.471309 2.058417 5.347626 3.896706 6.316963 4.552871 1.772687 0.000000 2.3106393 1.5094692 0.9130209 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= 107 107 107 108 108 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 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= 2263 LenP2D= 8580. 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= 107 107 107 108 108 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.435815623654 -486.415659611108 0.020156012547 -486.518797678122 -0.103138067014 -486.517986740277 0.000810937845 -486.537650677200 -0.019663936923 -486.540442895843 -0.002792218643 -486.540706863392 -0.000263967549 -486.540719559763 -0.000012696371 -486.540723027466 -0.000003467703 -486.540746795530 -0.000023768065 -486.540746719130 0.000000076401 -486.540746887302 -0.000000168173 -486.540746902752 -0.000000015450 -486.540746909718 -0.000000006966 -486.540746910151 -0.000000000432 -486.540746910191 -0.000000000040 -486.540746910192 -0.000000000001 -486.540746910 17 4.845377322921e+02 -2.122295087508e+03 6.579293063139e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18320320. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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. 1.39808611e-01 -1.43162204e+00 -3.34854822e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 7 7 7 7 6 6 6 6 6 1 1 1 1 -0.012921922 -0.000539121 0.000014893 -0.000149117 -0.014033860 0.000019694 -0.004737157 0.002370778 0.000007015 -0.000828455 -0.009014494 0.000007191 -0.004134781 0.001342629 0.000002477 -0.009366259 0.017818513 -0.000006722 0.032617429 -0.004883631 -0.000000030 0.007294353 0.008348794 -0.000003585 0.005221426 0.013807484 -0.000026403 -0.002640848 0.001288764 -0.000023828 -0.007420351 -0.008222369 0.000001647 -0.005034050 -0.006131340 0.000008430 -0.006318076 -0.005791652 -0.000000861 0.008417807 0.003639504 0.000000081 0.032617429 0.007986218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -486.543253961045 -486.543314826285 -0.000060865240 -486.543299956649 0.000014869636 -486.543317820942 -0.000017864293 -486.543318506992 -0.000000686050 -486.543318530689 -0.000000023698 -486.543318536053 -0.000000005363 -486.543318536233 -0.000000000180 -486.543318536296 -0.000000000064 -486.543318536297 0.000000000000 -486.543318536295 0.000000000002 -486.543318536 11 4.845140931541e+02 -2.122552999069e+03 6.580756712932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18320390. IVT= 54866 IEndB= 54866 NGot= 402653184 MDV= 385272878 LenX= 385272878 LenY= 385260773 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.856427 -14.043372 -14.041003 -14.020644 -14.016424 -10.016881 -10.013428 -10.012672 -9.980169 -9.964681 -1.056340 -0.930458 -0.888831 -0.871419 -0.815238 -0.727990 -0.633348 -0.617678 -0.577037 -0.536998 -0.512737 -0.480900 -0.473594 -0.447086 -0.431678 -0.401642 -0.384814 -0.367997 -0.341985 -0.298568 -0.280993 -0.268600 -0.256089 -0.220969 -0.220680 -0.087120 -0.061440 -0.039219 0.041625 0.056428 0.080488 0.088953 0.097586 0.101251 0.144389 0.165814 0.173959 0.196898 0.214879 0.231543 0.233521 0.238915 0.252811 0.269721 0.273563 0.293561 0.302621 0.319208 0.322496 0.352250 0.356108 0.370871 0.400324 0.410849 0.414841 0.423386 0.446254 0.486078 0.490470 0.544122 0.557352 0.569826 0.571984 0.586003 0.615091 0.639458 0.666133 0.687250 0.714657 0.736642 0.752220 0.799235 0.804513 0.814884 0.848682 0.912887 0.938781 0.972479 1.026096 1.063030 1.092417 1.134300 1.175867 1.292132 1.390494 1.406003 1.458725 1.695109 22.309672 22.411694 22.461601 22.527883 22.654663 31.429762 31.484463 31.508392 31.521319 41.469342 29.115589 22.045873 22.046781 22.046114 22.046202 15.956739 15.953464 15.955238 15.956806 15.951550 2.359930 1.854865 2.060733 2.150561 2.142033 1.892317 1.817488 1.770946 1.769934 1.466962 1.863311 1.736258 1.647361 1.315814 1.615604 1.529327 1.421775 2.291685 1.392009 1.917417 2.051150 1.523669 1.970174 1.931540 1.689828 1.851630 1.978545 2.005829 1.736946 2.131679 2.287089 1.734591 1.993344 1.507718 1.597498 1.895226 1.972205 1.727562 1.592501 1.232368 1.878807 1.579344 1.314424 1.264052 1.025221 1.886928 1.585419 1.377629 2.496106 1.317281 2.198379 2.629371 2.127938 2.553590 1.506339 2.304317 2.996905 2.651446 2.014969 2.843842 2.645385 2.054094 2.939644 2.061725 2.761249 1.971482 2.126743 2.244796 2.623331 2.437899 2.366668 2.428184 2.751829 2.740191 2.639722 2.367713 3.061455 2.691601 2.867545 2.947053 2.556969 2.680472 2.714666 3.566756 3.923571 4.089352 3.963901 5.354806 57.407526 57.400317 57.397719 57.402498 57.392885 80.071332 80.069916 80.069267 80.071040 105.844750 4.845140931541D+02 PT217.700S Wed Mar 7 19:36:59 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.191463 -0.063133 -0.004669 -0.057837 -0.600031 -0.088913 0.113415 0.181079 -0.147355 -0.349920 0.276976 0.248673 0.343099 0.340078 0.00000 -10.01688 -10.01343 -10.01267 -9.98017 -9.96468 -1.05634 -0.93046 -0.88883 -0.87142 -0.81524 -0.72799 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13249 0.85914 0.96797 0.89176 1.06663 1.11216 1.21582 0.24287 0.25807 0.45293 1.15986 0.83023 0.89438 0.76853 0.90188 1.12999 0.86634 -0.05322 0.28233 0.29115 1.15978 0.83030 0.89210 0.74411 0.93248 1.10870 0.88211 -0.06866 0.22533 0.29250 1.15973 0.83038 0.88578 0.73110 1.13634 0.91155 0.88798 0.29823 -0.09855 0.31237 1.15905 0.83135 0.82133 0.73820 0.99751 0.96847 1.19001 0.20494 0.17482 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-3.4278 3.7093 0.0001 0.0030 -768.2284 -575.2273 -57.0787 -2.2431 0.0798 -33.1838 -0.0006 0.0458 -0.0081 -200.2290 -165.0497 -118.6114 0.0092 0.0200 0.7404 0 -486.5433185 3.752E-9 5.287E-4 3.4712006,-1.074602,-2.3965986,-1.2637518,0.0036172,0.0004249 C01 [X(C5H4N4O1)] 0.1656359 -1.4064923 -0.0003827 @ -0.000846861 -0.001703993 -0.000156597 0.000279278 -0.000194536 -0.000183990 -0.000091611 -0.000448939 -0.000037281 -0.000014032 0.000411862 -0.000043789 0.000319023 0.000390276 0.000000458 -0.000154086 -0.001325582 0.000070120 0.000183215 0.001166992 0.000036206 -0.000145804 -0.000148561 0.000002504 0.000256387 0.001842787 0.000228700 0.000010205 -0.000122118 0.000129304 0.000248562 0.000223668 -0.000002618 0.000163597 0.000151771 -0.000044021 0.000216518 0.000117089 0.000001747 -0.000424392 -0.000360717 -0.000000743 132.0797 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000262208 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H4N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0797 0 1 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26800.inp" -scrdir="/scratch/" chk=000262208-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 000262208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 14 14 14 14 12 12 12 12 12 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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| 0.001866 0.000545 0.005344 0.001837 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.414141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 493.4198784301 108 256 108 35 35 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 0 132.0797 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; 0.000000 2.325722 0.000000 2.455537 3.633220 0.000000 4.107650 3.784953 2.465071 0.000000 4.726601 3.135003 4.243087 2.362974 0.000000 2.274031 1.418601 2.474916 2.404637 2.452742 0.000000 1.415712 2.325947 1.347664 2.707526 3.693468 1.411379 0.000000 3.602884 2.606398 2.877134 1.377528 1.366675 1.424921 2.412903 0.000000 1.430559 1.322298 3.546119 4.496292 4.354407 2.158654 2.231164 3.568794 0.000000 3.607215 4.096681 1.374313 1.365905 3.602913 2.703853 2.242735 2.358279 4.413160 0.000000 2.140935 2.174981 4.504434 5.582370 5.306602 3.230357 3.242849 4.623756 1.086246 5.463457 0.000000 4.522745 5.188351 2.096418 2.089234 4.450735 3.796607 3.235925 3.326977 5.450122 1.093004 6.478633 0.000000 4.848461 2.863625 4.859276 3.291222 1.017883 2.675965 4.062902 2.076776 4.176661 4.429891 4.998055 5.354544 0.000000 5.618254 4.149070 4.792746 2.538164 1.018768 3.358584 4.471309 2.058417 5.347625 3.896707 6.316963 4.552871 1.772687 0.000000 C5H4N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:10,9,6,8,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.2,9.2/rA:14ON2N2N2NC3C3C3C3C3HHHH/rB:;;;;s2;s1s3s6;s4s5s6;s1s2;s3s4;s9;s10;s5;s5;/rC:;;;;;;;;;;;;;; 2.3106384 1.5094692 0.9130208 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= 2263 LenP2D= 8580. 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= 108 108 108 108 108 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -486.441488898021 -486.423953434226 0.017535463795 -486.521624967914 -0.097671533689 -486.520132333626 0.001492634288 -486.540470566664 -0.020338233037 -486.543066159627 -0.002595592964 -486.543283816114 -0.000217656487 -486.543297554792 -0.000013738678 -486.543300773649 -0.000003218857 -486.543314543219 -0.000013769570 -486.543314503455 0.000000039764 -486.543314657316 -0.000000153861 -486.543314683660 -0.000000026344 -486.543314691335 -0.000000007675 -486.543314691693 -0.000000000358 -486.543314691726 -0.000000000033 -486.543314691727 0.000000000000 -486.543314692 17 4.845141086436e+02 -2.122552982128e+03 6.580756803623e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18320566. 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=18311418. 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= 5.68D-15 2.22D-09 XBig12= 2.86D+02 1.29D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.68D-15 2.22D-09 XBig12= 9.07D+01 1.77D+00. 42 vectors produced by pass 2 Test12= 5.68D-15 2.22D-09 XBig12= 6.38D-01 1.40D-01. 42 vectors produced by pass 3 Test12= 5.68D-15 2.22D-09 XBig12= 7.93D-04 3.67D-03. 38 vectors produced by pass 4 Test12= 5.68D-15 2.22D-09 XBig12= 2.22D-07 6.69D-05. 11 vectors produced by pass 5 Test12= 5.68D-15 2.22D-09 XBig12= 2.95D-11 9.27D-07. 2 vectors produced by pass 6 Test12= 5.68D-15 2.22D-09 XBig12= 3.49D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.083 -1.183 95.137 -0.001 0.000 34.496 238.836 18.314 220.053 0.004 0.005 50.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT299.400S Wed Mar 7 19:38:16 2018 -18.85643 -14.04337 -14.04100 -14.02064 -14.01642 -10.01688 -10.01343 -10.01267 -9.98016 -9.96468 -1.05634 -0.93045 -0.88883 -0.87142 -0.81523 -0.72799 -0.63335 -0.61768 -0.57704 -0.53700 -0.51274 -0.48090 -0.47359 -0.44709 -0.43168 -0.40164 -0.38481 -0.36800 -0.34198 -0.29857 -0.28099 -0.26860 -0.25609 -0.22097 -0.22068 -0.08712 -0.06144 -0.03922 0.04162 0.05642 0.08049 0.08895 0.09759 0.10125 0.14439 0.16581 0.17395 0.19691 0.21489 0.23158 0.23353 0.23893 0.25281 0.26973 0.27357 0.29355 0.30264 0.31923 0.32248 0.35224 0.35611 0.37087 0.40032 0.41085 0.41484 0.42337 0.44626 0.48608 0.49047 0.54413 0.55735 0.56983 0.57197 0.58601 0.61507 0.63949 0.66614 0.68726 0.71467 0.73666 0.75222 0.79925 0.80453 0.81489 0.84868 0.91291 0.93879 0.97253 1.02609 1.06305 1.09246 1.13433 1.17589 1.29214 1.39051 1.40601 1.45874 1.69509 22.30967 22.41169 22.46160 22.52788 22.65466 31.42976 31.48446 31.50839 31.52133 41.46934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N N N C C C C C H H H H -0.199812 -0.071463 0.001236 -0.054935 -0.604001 -0.086418 0.119715 0.179703 -0.141026 -0.356876 0.273117 0.253432 0.346740 0.340590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N C C C C C -0.199812 -0.071463 0.001236 -0.054935 0.083329 -0.086418 0.119715 0.179703 0.132091 -0.103445 0.00000 -2.60077028e-01 -1.39219899e+00 3.83062542e-04 1.09082568e+02 -1.18256246e+00 9.51374337e+01 -1.09197527e-03 4.39649733e-04 3.44958296e+01 -8.0521 -2.7407 0.0009 0.0010 0.0011 11.5050 159.0192 207.8457 260.8163 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 159.0138 207.8424 260.8162 289.7449 495.3787 504.6931 523.9370 539.7134 555.6021 587.7216 628.3711 663.8597 689.2234 788.8179 806.5836 818.6047 855.3346 932.4155 947.3116 963.1664 1043.9434 1184.0879 1220.1476 1274.2156 1297.5161 1311.2698 1373.1531 1424.4144 1455.9634 1552.3917 1582.3673 1638.6488 3181.3416 3270.9625 3535.3637 3690.2388 6.8074 5.4770 3.5440 7.1062 5.8630 8.2342 1.1803 2.8133 1.2126 6.8350 4.1255 10.0363 7.9962 2.3335 2.6952 9.4742 13.6850 1.4428 8.6273 2.3260 4.1546 3.3363 1.8486 2.6156 5.7697 8.2032 1.6800 3.8473 4.5023 9.8381 1.7127 2.9739 1.0925 1.1009 1.0445 1.1056 0.1014 0.1394 0.1420 0.3515 0.8477 1.2357 0.1909 0.4828 0.2205 1.3910 0.9598 2.6060 2.2380 0.8555 1.0331 3.7406 5.8989 0.7391 4.5615 1.2713 2.6677 2.7561 1.6215 2.5021 5.7231 8.3103 1.8664 4.5991 5.6232 13.9690 2.5266 4.7049 6.5148 6.9396 7.6921 8.8708 2.6787 2.3930 9.0834 3.0493 2.1592 4.3165 224.0481 0.4715 47.6787 1.3329 49.8155 16.5741 2.5264 29.7111 1.9368 8.3670 9.6209 12.6998 70.2838 7.8698 50.0192 3.2341 9.5092 26.2475 33.7112 83.9876 3.4603 42.5385 2.9449 88.0667 13.2581 556.1694 11.1546 2.7616 122.8589 53.6930 8 7 7 7 7 6 6 6 6 6 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.33 0.00 0.00 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