Gaussian 09 GINC-KIMIK2024 CBGUSER 000259260 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.9945731999999 0 1 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16783.inp" -scrdir="/scratch/" chk=000259260.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 8 9 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 2.123 1.3314 1.2107 1.4234 1.4235 1.0235 1.4179 1.4055 1.3878 1.089 1.3941 1.0988 1.391 1.4011 1.0903 1.5011 1.0987 1.1049 1.0987 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 2 2 7 8 8 9 3 3 4 11 11 11 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 7 10 10 9 16 16 4 12 12 17 18 19 18 19 19 126.1058 115.6526 118.2417 117.1847 122.5284 120.287 118.9584 120.5275 120.5142 117.7073 121.0152 121.2775 118.58 118.6775 122.7425 118.2057 118.0224 123.772 116.5329 122.1003 121.3668 122.2005 124.4686 113.3309 112.74 109.6954 112.7421 106.6092 108.0839 106.6113 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 2 2 7 7 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 2 10 2 10 9 16 9 16 8 16 8 16 17 18 19 17 18 19 -179.9712 0.0321 0.0178 -179.979 0.0001 -180.0 -179.9886 0.0114 -179.9957 0.0048 0.0011 -179.9984 179.995 -0.0076 -0.0016 179.9958 -179.9989 0.0006 0.0006 -179.9999 -179.9992 0.0004 0.0034 -179.9969 179.9978 -0.002 -0.0017 179.9985 -179.9992 0.0006 0.0012 -179.999 118.6109 -0.0238 -118.6625 -61.389 179.9763 61.3376 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|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 97 114 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 19 19 19 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= 3655 NPrTT= 18594 LenC2= 3458 LenP2D= 12220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 5.30D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00752 0.01005 0.01381 0.01382 0.01382 0.01780 0.01953 0.02053 0.02085 0.02116 0.02120 0.02153 0.02192 0.02230 0.07091 0.07494 0.13662 0.14483 0.15090 0.16000 0.16000 0.16001 0.16028 0.16061 0.19469 0.22919 0.23604 0.23675 0.24454 0.24914 0.25004 0.25019 0.31206 0.33108 0.33708 0.33826 0.33930 0.34804 0.35043 0.35934 0.38212 0.40545 0.42216 0.43600 0.43829 0.45728 0.47223 0.47848 0.50443 0.57042 0.89363 RFO step: Lambda=-8.66107385D-07. 1 2 0.00098340 0.00000081 0.00000081 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 4.06707 2.65748 2.38723 2.68169 2.65294 1.93312 2.69254 2.68195 2.65846 2.06858 2.64897 2.06115 2.66613 2.65894 2.06301 2.88782 2.08976 2.07661 2.08976 2.24461 2.01541 2.02317 2.04431 2.14166 2.09722 2.08694 2.09662 2.09962 2.04823 2.11207 2.12289 2.07533 2.07996 2.12790 2.05446 2.05275 2.17597 2.03011 2.14734 2.10574 2.15353 2.14917 1.98048 1.94163 1.89541 1.94168 1.89815 1.88793 1.89818 -3.14157 0.00003 0.00006 -3.14152 0.00000 3.14158 3.14155 -0.00005 -3.14157 0.00004 0.00001 -3.14157 3.14158 -0.00001 0.00000 -3.14158 3.14159 -0.00001 -0.00002 3.14156 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00002 0.00001 -3.14157 3.14158 -0.00002 0.00000 3.14158 2.08782 -0.00064 -2.08915 -1.05377 3.14097 1.05245 -0.00004 0.00006 -0.00046 0.00016 -0.00010 -0.00003 -0.00006 0.00013 0.00004 0.00002 -0.00005 -0.00001 0.00003 0.00006 -0.00001 -0.00016 0.00000 0.00007 0.00000 -0.00018 0.00000 0.00017 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00007 -0.00005 0.00013 -0.00001 0.00003 -0.00002 0.00002 -0.00008 0.00006 -0.00002 0.00001 0.00000 -0.00009 -0.00004 0.00013 0.00012 -0.00004 0.00012 -0.00006 -0.00009 -0.00006 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 0.00000 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 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00042 -0.00004 -0.00040 0.00020 -0.00019 0.00005 -0.00025 0.00017 -0.00013 -0.00014 -0.00032 -0.00001 0.00003 -0.00012 -0.00020 -0.00047 -0.00014 -0.00001 -0.00014 -0.00086 -0.00005 0.00092 0.00006 -0.00022 0.00016 0.00009 -0.00004 -0.00005 -0.00035 -0.00015 0.00050 0.00004 0.00013 -0.00017 -0.00007 -0.00023 0.00031 -0.00003 -0.00002 0.00006 -0.00024 -0.00032 0.00055 0.00063 -0.00040 0.00063 -0.00043 -0.00005 -0.00043 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00001 0.00038 -0.00042 -0.00002 0.00037 -0.00076 0.00019 -0.00019 0.00041 -0.00008 -0.00012 0.00002 0.00025 0.00021 0.00019 0.00015 -0.00006 0.00002 0.00023 0.00016 -0.00024 0.00012 0.00028 0.00012 0.00014 -0.00029 0.00015 -0.00019 0.00020 -0.00002 0.00004 0.00000 -0.00004 -0.00008 -0.00037 0.00045 -0.00008 0.00003 0.00005 0.00016 -0.00026 0.00011 -0.00010 0.00013 -0.00003 -0.00004 -0.00005 0.00009 0.00040 -0.00007 0.00040 -0.00021 -0.00035 -0.00020 -0.00004 -0.00003 -0.00004 -0.00004 0.00002 -0.00009 0.00002 -0.00009 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00018 -0.00012 -0.00008 -0.00008 -0.00002 0.00002 -0.00034 0.00015 -0.00060 0.00061 -0.00027 -0.00007 -0.00023 0.00042 0.00008 0.00004 -0.00017 -0.00007 0.00005 0.00011 -0.00004 -0.00071 -0.00003 0.00027 -0.00003 -0.00072 -0.00035 0.00107 -0.00013 -0.00001 0.00014 0.00013 -0.00004 -0.00009 -0.00043 -0.00052 0.00095 -0.00004 0.00016 -0.00012 0.00008 -0.00050 0.00041 -0.00013 0.00011 0.00002 -0.00028 -0.00037 0.00064 0.00103 -0.00047 0.00103 -0.00063 -0.00041 -0.00062 -0.00004 -0.00003 -0.00004 -0.00004 0.00003 -0.00006 0.00003 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 -0.00059 -0.00014 0.00030 -0.00049 -0.00004 0.00040 4.06673 2.65763 2.38663 2.68230 2.65266 1.93304 2.69231 2.68237 2.65854 2.06862 2.64880 2.06108 2.66617 2.65905 2.06297 2.88711 2.08973 2.07687 2.08973 2.24388 2.01506 2.02424 2.04418 2.14164 2.09736 2.08707 2.09658 2.09953 2.04780 2.11155 2.12384 2.07529 2.08012 2.12778 2.05454 2.05225 2.17639 2.02997 2.14745 2.10577 2.15325 2.14880 1.98113 1.94266 1.89494 1.94272 1.89752 1.88752 1.89756 3.14157 0.00000 0.00002 -3.14155 0.00003 3.14152 3.14159 -0.00011 -3.14156 0.00004 0.00002 -3.14157 3.14157 -0.00002 -0.00001 3.14159 3.14158 -0.00002 -0.00002 3.14157 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00002 0.00001 -3.14157 3.14158 -0.00003 0.00000 3.14158 2.08723 -0.00077 -2.08885 -1.05426 3.14092 1.05284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000075 0.003782 0.000983 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.849345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 8 9 11 5 11 15 6 7 8 13 9 14 10 10 16 12 17 18 19 2.1522 1.4063 1.2633 1.4191 1.4039 1.023 1.4248 1.4192 1.4068 1.0946 1.4018 1.0907 1.4109 1.4071 1.0917 1.5282 1.1059 1.0989 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 11 4 4 6 5 5 8 5 5 9 1 1 6 2 2 7 8 8 9 3 3 4 11 11 11 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 15 15 6 7 7 8 13 13 9 14 14 6 10 10 7 10 10 9 16 16 4 12 12 17 18 19 18 19 19 128.6066 115.4744 115.9191 117.1302 122.7078 120.162 119.573 120.1274 120.2996 117.3547 121.0127 121.6326 118.9074 119.1729 121.9197 117.7119 117.6139 124.6741 116.3165 123.0334 120.6501 123.3882 123.1383 113.4734 111.2472 108.5987 111.2503 108.7561 108.1702 108.7577 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 11 11 15 15 5 5 15 15 4 4 7 7 4 4 6 6 5 5 13 13 5 5 14 14 1 1 6 6 2 2 7 7 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 3 12 3 12 8 13 8 13 9 14 9 14 1 10 1 10 2 10 2 10 9 16 9 16 8 16 8 16 17 18 19 17 18 180.0011 0.002 0.0035 -179.9957 0.0 179.9995 179.9976 -0.0029 -179.9987 0.0023 0.0005 -179.9986 179.999 -0.0005 -0.0001 180.0005 179.9996 -0.0006 -0.0014 179.9984 -179.9995 -0.0002 0.0 179.9993 -179.9999 0.0009 0.0004 -179.9989 179.9994 -0.0014 0.0 179.9993 119.623 -0.0364 -119.6998 -60.3765 179.9641 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.9945731999999 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03589 0.96126 0.85692 0.92145 1.06101 0.51204 0.60903 0.85495 0.01899 0.02578 0.02892 1.13092 0.86136 1.02466 0.90555 1.42654 1.13023 1.39110 0.48645 0.31249 0.49409 1.13242 0.85926 0.97158 0.83774 1.33212 1.07638 1.01095 0.43069 0.19088 0.36838 1.15916 0.83111 0.82279 0.75719 0.96147 0.97913 1.17065 0.11416 0.18833 0.49413 1.17440 0.81408 0.76968 0.27896 0.83317 0.94006 0.79992 -0.10456 -0.26195 0.19837 1.17427 0.81408 0.74527 0.53622 0.89780 0.93472 0.82616 0.04405 0.20709 0.24078 1.17424 0.81409 0.74376 0.58308 0.94078 0.92315 0.80324 0.13472 0.17584 0.24229 1.17449 0.81399 0.74850 0.62919 0.85684 0.88443 0.81074 0.01917 0.03410 0.27967 1.17443 0.81391 0.78565 0.26166 0.98015 0.71346 0.83245 -0.15476 0.00707 0.18994 1.17428 0.81412 0.74845 0.53589 0.94252 0.90073 0.81777 0.18937 0.02233 0.23262 1.17453 0.81414 0.79703 0.21637 0.88182 0.88035 0.73587 0.06462 0.04221 0.14807 1.17414 0.81429 0.72475 0.72226 0.89964 0.92749 0.93242 0.18782 0.22859 0.20641 0.51558 0.23470 0.49341 0.16965 0.49621 0.18926 0.50845 0.21069 0.50663 0.24756 0.50269 0.22907 0.50664 0.24759 -2.1477 4.2110 0.0068 4.7271 -78.6034 -83.4121 -86.1533 -10.7100 -0.0144 -0.0016 4.1196 -0.6891 -3.4304 -10.7100 -0.0144 -0.0016 -166.5783 -77.7966 -0.3340 -56.6610 -4.4151 -0.0395 -57.4097 -38.7232 -0.0250 0.0255 -3416.4752 -1245.1024 -112.1452 -381.3415 -1.9141 -292.3172 -1.5133 -2.1349 -1.6043 -780.1526 -641.3420 -230.1917 -0.4077 -0.5032 -118.9491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.9945731999999 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.497285 0.000000 7.418467 4.834713 0.000000 5.499879 4.892765 2.349172 0.000000 4.436158 3.689179 2.985020 1.419089 0.000000 3.088401 4.185545 4.386869 2.426528 1.424829 0.000000 4.984350 2.403329 2.890702 2.490897 1.419224 2.465032 0.000000 2.152202 3.675521 5.369515 3.719508 2.446984 1.406797 2.832214 0.000000 4.401320 1.406277 4.250517 3.736170 2.409866 2.779269 1.401775 2.393835 0.000000 3.095592 2.406598 5.355537 4.273797 2.856260 2.463416 2.487762 1.410854 1.407051 0.000000 6.864976 5.348827 1.263265 1.403874 2.543786 3.776989 3.063489 4.980593 4.457737 5.298743 0.000000 7.852112 6.875603 2.458003 2.452601 3.834324 4.837564 4.564162 6.167788 5.944020 6.677625 1.528168 0.000000 3.142959 5.280181 4.897529 2.640383 2.189538 1.094646 3.456503 2.175132 3.873908 3.450808 4.041305 4.794490 0.000000 6.075027 2.646748 2.192195 2.760207 2.190654 3.459620 1.090714 3.922855 2.181375 3.470942 2.794153 4.313869 4.366816 0.000000 5.402311 5.740503 3.222285 1.022961 2.075816 2.532364 3.373468 3.935179 4.485674 4.771590 2.067066 2.506429 2.296712 3.765084 0.000000 3.203527 2.633364 6.354532 5.365398 3.947503 3.465615 3.464105 2.204894 2.176641 1.091700 6.369182 7.764039 4.369880 4.354555 5.848407 0.000000 7.849079 7.330767 3.181326 2.756650 4.123878 4.952132 4.994976 6.309144 6.324729 6.938870 2.187017 1.105853 4.765477 4.863036 2.557569 8.022559 0.000000 8.852587 7.337350 2.569278 3.371683 4.667650 5.796348 5.164273 7.075463 6.565964 7.446772 2.148032 1.098892 5.843206 4.697947 3.575775 8.516004 1.792193 0.000000 7.848291 7.330760 3.181760 2.756144 4.123457 4.951462 4.994853 6.308546 6.324550 6.938483 2.187055 1.105852 4.764609 4.863156 2.556621 8.022187 1.791237 1.792211 0.000000 1.0208543 0.2399015 0.1944939 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3655 NPrTT= 18594 LenC2= 3452 LenP2D= 12161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 5.90D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -549.422509998764 -549.376241962561 0.046268036203 -549.577370724063 -0.201128761503 -549.610544281042 -0.033173556978 -549.642539796966 -0.031995515924 -549.645551615524 -0.003011818559 -549.645839792634 -0.000288177109 -549.645869259350 -0.000029466716 -549.645871261479 -0.000002002129 -549.645871578371 -0.000000316892 -549.645871603898 -0.000000025527 -549.645871607948 -0.000000004050 -549.645871608247 -0.000000000299 -549.645871608272 -0.000000000025 -549.645871608278 -0.000000000005 -549.645871608 15 5.396853227992e+02 -2.533812366531e+03 8.181958634585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.44973480e-01 1.65674338e+00 2.66497645e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007983820 0.006889860 0.000021723 0.009523613 -0.057287974 -0.000129461 -0.007576326 -0.074145995 -0.000145442 -0.000959053 -0.004727037 -0.000005159 -0.010241478 0.010321565 0.000014669 -0.010318324 0.004271914 0.000001005 -0.008963843 -0.009853877 -0.000029071 0.008309965 0.007823470 0.000023551 -0.004581876 0.043339940 0.000099824 0.006627862 -0.008245429 -0.000014787 0.019102454 0.069736888 0.000141238 -0.020110333 0.003124312 -0.000010676 -0.001299948 0.003354685 0.000007658 0.005593108 0.003610674 0.000013048 -0.002178304 -0.001398606 -0.000005839 0.000247595 -0.002295305 -0.000003738 0.002634612 0.003228123 0.003432221 0.003565616 -0.000988860 0.000000139 0.002640838 0.003241652 -0.003410905 0.074145995 0.017522350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.655899428396 -549.655922415021 -0.000022986624 -549.655921632078 0.000000782943 -549.655922923646 -0.000001291568 -549.655922954617 -0.000000030971 -549.655922975595 -0.000000020978 -549.655922976941 -0.000000001346 -549.655922977121 -0.000000000179 -549.655922977149 -0.000000000028 -549.655922977140 0.000000000009 -549.655922977 10 5.391240921064e+02 -2.516866866042e+03 8.100650068642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473333. IVT= 74883 IEndB= 74883 NGot= 939524096 MDV= 897308424 LenX= 897308424 LenY= 897289758 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.49417 0.31948 -0.12343 -0.51517 1.91896 -0.51041 0.47120 -0.95178 0.18357 -0.33009 0.23225 -0.17377 0.29989 -0.22160 0.11368 -0.08039 -0.03133 -0.08014 -0.03959 -0.10430 -0.01383 0.01421 -0.12838 0.00340 -0.00709 -0.00502 0.00083 -0.00652 -0.00196 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.97476 0.86310 1.32672 1.03997 1.00962 0.44379 0.21419 0.38267 1.15915 0.83112 0.82433 0.74562 0.96694 0.98482 1.16809 0.09747 0.18817 0.48498 1.17440 0.81412 0.76885 0.28862 0.82902 0.93582 0.80196 -0.11032 -0.25327 0.20011 1.17430 0.81410 0.74561 0.54961 0.89132 0.93060 0.81939 0.04003 0.19539 0.24389 1.17427 0.81409 0.74614 0.58226 0.93790 0.91996 0.79641 0.13072 0.16904 0.23795 1.17454 0.81402 0.74778 0.64580 0.84839 0.86792 0.80485 0.02941 0.04947 0.27915 1.17454 0.81391 0.78287 0.32062 0.96644 0.68655 0.82805 -0.16267 -0.00123 0.19917 1.17431 0.81413 0.74995 0.54683 0.94301 0.89137 0.80886 0.17409 0.02207 0.23196 1.17459 0.81418 0.79535 0.24598 0.86891 0.86969 0.72576 0.08188 0.03628 0.16173 1.17418 0.81430 0.72473 0.72803 0.89689 0.91762 0.92690 0.19275 0.22137 0.20012 0.51304 0.24102 0.49653 0.16390 0.49668 0.18416 0.50673 0.21181 0.50448 0.25555 0.50443 0.22240 0.50449 0.25560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I F O N C C C C C C C C H H H H H H H 0.116266 -0.198521 -0.246533 -0.450705 0.550693 -0.404235 -0.508741 -0.261321 0.391744 -0.356584 0.225662 -0.796901 0.245938 0.339567 0.319160 0.281452 0.239972 0.273174 0.239914 0.00000 -6.68409018e-01 1.90202426e+00 3.83784767e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6989 4.8345 0.0098 5.1243 -79.6977 -84.3927 -86.4622 -10.5464 -0.0185 -0.0044 3.8198 -0.8752 -2.9447 -10.5464 -0.0185 -0.0044 -154.4163 -75.1426 -0.3026 -56.1936 0.2183 -0.0025 -56.8818 -39.0574 -0.0071 0.0318 -3471.5570 -1314.1467 -112.7020 -390.3980 -1.9280 -291.1825 -1.5329 -2.1158 -1.6141 -797.1605 -650.3520 -241.1868 -0.4295 -0.4825 -122.9776 0 -549.655923 4.596E-9 1.257E-4 2.8399637,-0.6506545,-2.1893092,-7.8410025,-0.0137502,-0.0032767 C01 [X(C8H7F1I1N1O1)] -0.668409 1.9020243 0.0038378 @ -0.000045810 0.000011296 -0.000000105 0.000070411 -0.000032750 -0.000000013 0.000068754 0.000442759 0.000002766 -0.000338246 0.000113613 -0.000000215 0.000199014 0.000067362 0.000000414 -0.000102734 -0.000045359 0.000000053 0.000061170 -0.000300637 -0.000000620 0.000078869 0.000065605 -0.000000222 -0.000139048 0.000172987 0.000000480 0.000094889 -0.000023453 -0.000000013 -0.000083385 -0.000372439 -0.000003753 0.000367479 -0.000145743 -0.000000423 -0.000013100 0.000024945 -0.000000199 -0.000037072 0.000070870 0.000000618 0.000079710 -0.000028385 0.000000217 -0.000000730 0.000022479 0.000000173 -0.000097009 0.000006645 -0.000022768 -0.000066954 -0.000056943 -0.000000296 -0.000096208 0.000007148 0.000023905 271.9945731999999 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000259260 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7FINO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.9945731999999 0 1 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17189.inp" -scrdir="/scratch/" chk=000259260-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 000259260 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000519 0.000135 0.003433 0.001118 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.300947e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.0218602599 135 311 135 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.9945731999999 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.497285 0.000000 7.418467 4.834714 0.000000 5.499879 4.892765 2.349172 0.000000 4.436158 3.689178 2.985020 1.419090 0.000000 3.088400 4.185544 4.386869 2.426528 1.424830 0.000000 4.984350 2.403329 2.890703 2.490897 1.419224 2.465031 0.000000 2.152201 3.675521 5.369516 3.719509 2.446984 1.406797 2.832214 0.000000 4.401320 1.406277 4.250517 3.736170 2.409866 2.779268 1.401775 2.393836 0.000000 3.095591 2.406598 5.355538 4.273797 2.856260 2.463415 2.487762 1.410854 1.407051 0.000000 6.864975 5.348827 1.263265 1.403873 2.543785 3.776989 3.063488 4.980593 4.457737 5.298742 0.000000 7.852111 6.875603 2.458003 2.452601 3.834324 4.837565 4.564162 6.167789 5.944020 6.677625 1.528169 0.000000 3.142959 5.280181 4.897529 2.640384 2.189538 1.094646 3.456503 2.175131 3.873907 3.450807 4.041305 4.794490 0.000000 6.075027 2.646748 2.192196 2.760207 2.190654 3.459620 1.090715 3.922856 2.181375 3.470942 2.794153 4.313869 4.366816 0.000000 5.402311 5.740503 3.222285 1.022961 2.075817 2.532364 3.373468 3.935179 4.485673 4.771590 2.067066 2.506429 2.296713 3.765084 0.000000 3.203527 2.633364 6.354533 5.365399 3.947503 3.465615 3.464106 2.204894 2.176642 1.091700 6.369182 7.764039 4.369880 4.354555 5.848407 0.000000 7.849078 7.330767 3.181326 2.756650 4.123879 4.952132 4.994976 6.309144 6.324728 6.938870 2.187017 1.105853 4.765477 4.863036 2.557569 8.022559 0.000000 8.852587 7.337350 2.569277 3.371683 4.667650 5.796348 5.164274 7.075464 6.565963 7.446772 2.148032 1.098892 5.843206 4.697947 3.575775 8.516004 1.792193 0.000000 7.848290 7.330760 3.181759 2.756144 4.123457 4.951463 4.994853 6.308546 6.324549 6.938483 2.187055 1.105852 4.764609 4.863157 2.556620 8.022187 1.791236 1.792210 0.000000 C8H7FINO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.9945731999999 AuxInfo=1/0/N:12,10,7,6,11,9,8,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19IFO1NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s4;s5;s5;s1s6;s2s7;s8s9;s3s4;s11;s6;s7;s4;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.0208543 0.2399015 0.1944939 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= 3655 NPrTT= 18594 LenC2= 3452 LenP2D= 12161. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 5.90D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -549.434726516724 -549.096574996330 0.338151520395 -549.418956220905 -0.322381224576 -549.625843900014 -0.206887679109 -549.645611082997 -0.019767182983 -549.655074668229 -0.009463585232 -549.655821910942 -0.000747242713 -549.655877882866 -0.000055971924 -549.655888650248 -0.000010767382 -549.655889955140 -0.000001304893 -549.655890125421 -0.000000170281 -549.655890169791 -0.000000044370 -549.655890171422 -0.000000001631 -549.655890171546 -0.000000000125 -549.655890171558 -0.000000000011 -549.655890171550 0.000000000008 -549.655890172 16 5.391240801861e+02 -2.516866790974e+03 8.100649603567e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473553. IVT= 75103 IEndB= 75103 NGot= 939524096 MDV= 897308204 LenX= 897308204 LenY= 897289538 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523767 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43404365. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.59D-15 1.67D-09 XBig12= 3.89D+02 1.04D+01. AX will form 60 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.59D-15 1.67D-09 XBig12= 7.97D+01 2.57D+00. 57 vectors produced by pass 2 Test12= 6.59D-15 1.67D-09 XBig12= 5.93D-01 2.18D-01. 57 vectors produced by pass 3 Test12= 6.59D-15 1.67D-09 XBig12= 2.99D-04 2.60D-03. 49 vectors produced by pass 4 Test12= 6.59D-15 1.67D-09 XBig12= 6.33D-08 3.80D-05. 10 vectors produced by pass 5 Test12= 6.59D-15 1.67D-09 XBig12= 7.31D-12 5.52D-07. 2 vectors produced by pass 6 Test12= 6.59D-15 1.67D-09 XBig12= 1.53D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.077 1.848 124.138 -0.002 0.000 47.130 334.544 26.846 254.237 0.002 -0.001 68.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT639.100S 2018-02-21T06:48:46.000+01:00 -24.28096 -18.75842 -14.06490 -10.02885 -10.00584 -9.98622 -9.97658 -9.93709 -9.93323 -9.92401 -9.92075 -1.11027 -0.97244 -0.88687 -0.80758 -0.72595 -0.71254 -0.68046 -0.64879 -0.59903 -0.57965 -0.53572 -0.50845 -0.47131 -0.45852 -0.44439 -0.43475 -0.42640 -0.40200 -0.38860 -0.38095 -0.36905 -0.36854 -0.36366 -0.34502 -0.33530 -0.31806 -0.29798 -0.25994 -0.24852 -0.22774 -0.22368 -0.21907 -0.08248 -0.07386 -0.06014 -0.02511 0.01716 0.03513 0.03936 0.04601 0.05932 0.08329 0.08463 0.10465 0.11563 0.13447 0.14715 0.15352 0.16388 0.17298 0.17860 0.20530 0.22959 0.23597 0.24176 0.25663 0.25765 0.28303 0.28578 0.29435 0.29506 0.31606 0.32830 0.33911 0.35217 0.35678 0.36378 0.38262 0.38499 0.39559 0.41818 0.41957 0.42843 0.45317 0.45739 0.47950 0.49054 0.50312 0.55400 0.55894 0.59632 0.61225 0.63045 0.64915 0.65865 0.74745 0.75546 0.76090 0.79523 0.80548 0.85493 0.88742 0.89606 0.89845 0.91404 0.93533 0.96077 0.97022 1.02027 1.03447 1.03872 1.05545 1.09829 1.13370 1.15465 1.21026 1.22993 1.30955 1.35972 1.42165 1.64586 1.92629 12.91867 22.24361 22.38910 22.49173 22.53453 22.59401 22.62349 22.65364 22.74486 31.46876 41.52246 52.98322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I F O N C C C C C C C C H H H H H H H 0.116249 -0.198523 -0.246528 -0.450657 0.550493 -0.404282 -0.508635 -0.261301 0.391762 -0.356521 0.225711 -0.796943 0.245940 0.339549 0.319160 0.281442 0.239980 0.273184 0.239921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I F O N C C C C C C C C 0.116249 -0.198523 -0.246528 -0.131497 0.550493 -0.158342 -0.169086 -0.261301 0.391762 -0.075079 0.225711 -0.043858 0.00000 2.36298088e-02 -2.01584027e+00 -9.07077500e-06 1.95077112e+02 1.84753350e+00 1.24137789e+02 -1.92183078e-03 -2.23851620e-04 4.71301463e+01 -51.5668 -6.2265 -5.3224 -0.0001 0.0003 0.0005 8.3049 53.6548 82.7586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.5276 53.6522 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1.4303 3.3548 1.2605 1.0457 1.1055 1.3483 2.4666 1.2237 2.4273 4.5509 1.5249 4.5375 1.4183 4.5523 1.3298 2.7360 8.1636 10.6450 8.2580 5.4695 6.1183 6.3798 6.3824 6.5748 6.6096 7.8913 0.0213 7.4618 3.4265 2.7102 0.4035 1.6098 0.3232 0.4659 1.0302 3.4744 4.5636 1.7027 3.8214 0.0001 24.0932 1.8406 0.5296 79.1576 2.3395 22.9641 61.1035 33.9363 24.8311 49.6361 19.8782 17.9474 11.4625 53.1562 8.4304 6.5303 31.2864 148.8134 39.1610 2.2926 84.5291 75.7251 84.9827 47.4940 157.9677 20.8909 254.4228 281.9103 200.5758 119.9176 6.4343 13.3971 6.1765 5.8751 2.6747 23.8984 14.5957 53 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 -0.02 -0.38 -0.33 -0.35 0.00 0.00 0.49 0.37 0.33 -0.35 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.48 0.00 0.00 -0.27 0.00 0.00 -0.20 0.00 0.00 -0.20 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