Gaussian 09 GINC-KIMIK2065 CBGUSER 000266536 EM64L-G09RevD.01 3-Mar-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 167.14040319999992 0 1 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1974.inp" -scrdir="/scratch/" chk=000266536.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 000266536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 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 (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 1 1 2 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 6 7 10 9 7 9 14 7 11 8 12 13 15 16 17 10 11 18 1.8284 1.7593 1.3302 1.2078 1.3934 1.4532 1.0271 1.3284 1.3957 1.5106 1.1088 1.1088 1.0997 1.0997 1.1015 1.464 1.367 1.0978 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 6 7 7 9 7 1 1 1 8 8 12 1 1 4 6 6 6 15 15 16 3 3 4 2 2 9 5 5 10 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 14 14 11 8 12 13 12 13 13 4 5 5 15 16 17 16 17 17 4 10 10 9 11 11 10 18 18 103.8103 121.0431 121.4019 117.555 117.9944 105.3658 109.9148 109.9156 112.5822 112.5832 106.5045 115.6452 119.9732 124.3816 112.801 112.8054 110.3963 107.5393 106.4525 106.4467 117.5459 130.5079 111.9462 115.2527 121.1397 123.6075 121.0272 115.1142 123.8586 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 7 7 7 6 6 9 9 14 14 7 7 14 14 11 11 7 7 1 1 1 12 12 12 13 13 13 3 3 4 4 2 2 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 6 6 6 7 7 7 7 7 7 9 9 9 9 7 7 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 12 13 4 5 1 5 1 5 3 10 3 10 1 4 10 18 15 16 17 15 16 17 15 16 17 2 11 2 11 5 18 5 18 179.9865 -58.4708 58.4423 179.9945 -0.0006 -179.9962 -0.0013 -0.0024 179.9925 -179.9988 0.0038 0.0071 -179.9903 179.9918 -0.0029 0.0043 -179.9958 -61.0957 61.0035 179.9516 179.1109 -58.7899 60.1582 58.6992 -179.2017 -60.2535 -0.0024 -179.9993 179.9946 -0.0023 -179.9984 0.0018 -0.0016 179.9985 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 91 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3272 LenP2D= 11167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.20D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00626 0.00908 0.01121 0.01315 0.01418 0.01764 0.01873 0.01980 0.02217 0.02341 0.04655 0.05199 0.05545 0.05902 0.10929 0.13558 0.15412 0.15993 0.16000 0.16001 0.16087 0.17306 0.22271 0.23159 0.23921 0.24936 0.24984 0.25000 0.26051 0.27885 0.30304 0.32591 0.32728 0.33529 0.33601 0.33719 0.33954 0.34822 0.35783 0.38177 0.43294 0.44392 0.46269 0.51144 0.56591 0.58273 0.96499 RFO step: Lambda=-6.95241223D-06. 1 2 3 0.00222424 0.00000341 0.00000000 0.00000260 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.59315 3.43429 2.63579 2.37965 2.62251 2.72238 1.94179 2.51356 2.63060 2.90038 2.07932 2.07930 2.08661 2.08662 2.08832 2.76960 2.60930 2.06781 1.74518 2.17258 2.10910 2.00150 2.04419 1.89552 1.86358 1.86435 1.96928 1.96934 1.89591 2.02224 2.11932 2.14162 1.95131 1.95104 1.90072 1.89361 1.88235 1.88236 2.11483 2.24145 1.92690 2.03830 2.10731 2.13758 2.14350 2.03441 2.10527 -3.13433 -1.00600 1.02000 3.13568 -0.00553 -3.14097 0.00023 -0.00028 3.14093 3.14111 0.00002 0.00036 -3.14073 3.14091 -0.00028 0.00008 3.14129 -1.06439 1.06245 3.14054 -3.12693 -1.00008 1.07801 0.99913 3.12597 -1.07912 0.00036 -3.14125 3.14140 -0.00021 -3.14144 0.00055 0.00017 -3.14103 0.00084 -0.00062 -0.00055 -0.00053 0.00019 0.00033 -0.00010 -0.00024 0.00012 -0.00075 0.00005 0.00006 -0.00005 -0.00005 0.00005 -0.00040 0.00018 -0.00007 -0.00052 -0.00025 0.00005 0.00020 0.00001 -0.00047 0.00005 0.00006 0.00020 0.00019 -0.00004 0.00002 -0.00019 0.00016 0.00008 0.00006 0.00004 -0.00004 -0.00008 -0.00007 -0.00016 0.00009 0.00007 0.00006 -0.00019 0.00013 -0.00012 -0.00005 0.00017 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00010 0.00015 0.00013 -0.00015 -0.00010 -0.00013 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00134 0.00051 0.00032 0.00020 -0.00002 -0.00054 0.00001 -0.00002 -0.00006 -0.00002 -0.00008 -0.00008 -0.00014 -0.00014 -0.00004 -0.00042 -0.00007 0.00004 0.00045 -0.00005 -0.00001 0.00006 0.00010 0.00018 -0.00072 -0.00071 0.00031 0.00030 0.00053 0.00010 -0.00003 -0.00006 0.00001 0.00000 0.00000 0.00006 -0.00004 -0.00004 -0.00042 0.00028 0.00014 0.00031 -0.00046 0.00015 -0.00028 0.00036 -0.00008 0.00031 0.00036 0.00026 0.00002 0.00000 -0.00005 -0.00003 -0.00007 -0.00005 -0.00001 0.00005 0.00001 0.00007 0.00000 -0.00002 0.00004 0.00002 -0.00005 0.00004 0.00000 0.00054 0.00063 0.00058 -0.00063 -0.00054 -0.00058 0.00003 0.00004 -0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00426 -0.00188 -0.00068 -0.00031 0.00045 0.00095 -0.00026 -0.00043 0.00028 -0.00239 0.00010 0.00013 -0.00013 -0.00015 0.00018 -0.00120 0.00046 -0.00027 -0.00219 -0.00091 0.00003 0.00088 0.00001 -0.00266 -0.00119 -0.00114 0.00167 0.00154 0.00143 0.00015 -0.00074 0.00058 0.00057 0.00047 0.00004 0.00016 -0.00069 -0.00063 -0.00045 0.00016 0.00029 0.00031 -0.00081 0.00050 -0.00047 -0.00039 0.00086 0.00032 0.00013 0.00064 0.00033 0.00039 0.00009 0.00004 0.00001 -0.00004 0.00113 -0.00051 0.00120 -0.00044 0.00024 0.00030 -0.00010 -0.00019 -0.00038 0.00057 0.00010 0.00182 0.00278 0.00231 -0.00262 -0.00166 -0.00213 -0.00118 -0.00110 0.00061 0.00069 -0.00036 -0.00027 -0.00044 -0.00035 0.00560 -0.00137 -0.00036 -0.00011 0.00043 0.00042 -0.00025 -0.00046 0.00022 -0.00241 0.00002 0.00004 -0.00027 -0.00029 0.00014 -0.00162 0.00039 -0.00022 -0.00174 -0.00096 0.00001 0.00095 0.00012 -0.00247 -0.00191 -0.00185 0.00197 0.00183 0.00194 0.00025 -0.00077 0.00052 0.00058 0.00047 0.00004 0.00022 -0.00073 -0.00067 -0.00087 0.00045 0.00043 0.00062 -0.00127 0.00065 -0.00075 -0.00003 0.00078 0.00062 0.00048 0.00091 0.00035 0.00038 0.00004 0.00001 -0.00006 -0.00009 0.00112 -0.00046 0.00121 -0.00037 0.00025 0.00028 -0.00006 -0.00016 -0.00043 0.00061 0.00010 0.00237 0.00341 0.00289 -0.00325 -0.00221 -0.00272 -0.00115 -0.00106 0.00057 0.00067 -0.00036 -0.00025 -0.00046 -0.00034 3.59875 3.43291 2.63543 2.37954 2.62294 2.72280 1.94153 2.51310 2.63082 2.89798 2.07934 2.07934 2.08634 2.08633 2.08846 2.76799 2.60969 2.06758 1.74343 2.17162 2.10912 2.00245 2.04431 1.89305 1.86168 1.86250 1.97125 1.97117 1.89785 2.02249 2.11855 2.14214 1.95189 1.95151 1.90076 1.89383 1.88162 1.88169 2.11396 2.24190 1.92733 2.03892 2.10604 2.13823 2.14275 2.03438 2.10605 -3.13370 -1.00551 1.02091 3.13603 -0.00515 -3.14093 0.00024 -0.00034 3.14084 -3.14096 -0.00044 0.00157 -3.14109 3.14115 0.00000 0.00003 3.14113 -1.06483 1.06306 3.14064 -3.12456 -0.99667 1.08091 0.99588 3.12377 -1.08184 -0.00080 3.14088 -3.14121 0.00046 3.14139 0.00030 -0.00029 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000836 0.000213 0.007124 0.002227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.623259e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 4 5 5 6 6 6 8 8 8 9 10 11 6 7 10 9 7 9 14 7 11 8 12 13 15 16 17 10 11 18 1.9014 1.8173 1.3948 1.2593 1.3878 1.4406 1.0275 1.3301 1.3921 1.5348 1.1003 1.1003 1.1042 1.1042 1.1051 1.4656 1.3808 1.0942 -DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001 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 6 7 7 9 7 1 1 1 8 8 12 1 1 4 6 6 6 15 15 16 3 3 4 2 2 9 5 5 10 1 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 7 9 14 14 11 8 12 13 12 13 13 4 5 5 15 16 17 16 17 17 4 10 10 9 11 11 10 18 18 99.9912 124.4795 120.8427 114.6778 117.1234 108.6056 106.7755 106.8194 112.8312 112.8348 108.6275 115.866 121.4282 122.7058 111.8019 111.7861 108.9032 108.4959 107.8506 107.8513 121.1708 128.4259 110.4033 116.7859 120.7399 122.4742 122.8138 116.5632 120.623 -DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 7 7 7 6 6 9 9 14 14 7 7 14 14 11 11 7 7 1 1 1 12 12 12 13 13 13 3 3 4 4 2 2 9 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 6 6 6 7 7 7 7 7 7 9 9 9 9 7 7 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 12 13 4 5 1 5 1 5 3 10 3 10 1 4 10 18 15 16 17 15 16 17 15 16 17 2 11 2 11 5 18 5 -179.5837 -57.6394 58.4419 179.6614 -0.3168 -179.9646 0.0133 -0.016 179.9619 -180.0278 0.001 0.0207 -179.9504 179.9608 -0.0159 0.0048 179.9829 -60.9853 60.874 179.9399 -179.1597 -57.3003 61.7655 57.2458 179.1051 -61.829 0.0204 180.0198 -180.0111 -0.0118 180.009 0.0318 0.0096 -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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.14040319999992 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.812655 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-1.12041 1.00860 -0.00120 -2.33162 -0.80960 0.21335 -0.00006 -0.64987 0.90263 0.31449 -0.64345 -0.04763 -0.97434 0.71429 0.00059 0.28282 0.66287 -0.94283 -1.07669 -0.00517 -0.31581 -0.01731 1.56923 -0.64829 -3.37964 0.46363 -1.24342 -2.03589 -0.88541 -0.26322 0.00002 0.05376 -0.15281 -0.22914 -0.07714 -0.11547 0.02371 0.14896 -0.02577 -0.01682 0.00511 -0.10323 -0.08342 -0.03891 -0.04693 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22738 0.97725 1.00799 1.08362 0.81365 1.78941 1.79802 1.80994 0.21156 0.21054 0.20901 0.59470 0.70103 0.84804 0.26059 0.54062 0.89698 1.13093 0.86134 1.02715 0.90365 1.14945 1.39665 1.39703 0.32039 0.46184 0.48767 1.13244 0.85922 0.97392 0.83417 1.20527 1.17089 1.03556 0.32266 0.29906 0.35818 1.15925 0.83101 0.83559 0.72957 0.97348 0.99002 1.13226 0.06245 0.20371 0.45140 1.15967 0.83042 0.87977 0.72475 1.04188 0.99589 0.91694 0.12901 0.00096 0.31154 1.17430 0.81422 0.72755 0.74260 0.84917 0.84445 0.96988 0.05766 0.10638 0.29712 1.17437 0.81433 0.77711 0.44886 0.88036 0.88601 0.80785 0.04375 0.12887 0.22317 1.17418 0.81437 0.72174 0.68700 0.86447 0.92896 0.93826 0.11474 0.22416 0.20735 1.17444 0.81404 0.79131 0.19596 0.82500 0.92333 0.78656 0.07794 0.13774 0.16435 1.17432 0.81411 0.77499 0.27790 0.75103 0.91513 0.89419 0.00345 -0.02113 0.20556 1.17437 0.81416 0.76463 0.49426 0.85719 0.96684 0.77979 0.11154 0.16320 0.22972 0.50469 0.21146 0.50469 0.21142 0.48160 0.17028 0.51008 0.25433 0.51008 0.25435 0.50915 0.25629 0.50717 0.22685 -5.1308 1.0109 0.3373 5.2404 -75.8768 -69.5611 -71.0878 3.8236 0.3995 -0.0118 -3.7016 2.6141 1.0874 3.8236 0.3995 -0.0118 -21.5233 25.4924 -9.4121 18.7579 32.7318 4.1612 28.2256 7.3042 -2.2466 -1.9988 -2637.4104 -482.1351 -95.3288 -16.0021 58.9559 6.3742 -14.8272 61.1240 -18.1631 -579.8274 -455.0932 -105.4598 -10.5529 25.9289 -10.0617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.14040319999992 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.956544 0.000000 5.064993 2.888421 0.000000 2.725664 3.671158 2.353523 0.000000 2.755513 3.704406 4.179183 2.385351 0.000000 1.901413 6.626521 6.478149 4.161702 2.935005 0.000000 1.817347 4.141271 3.635640 1.387771 1.330118 2.849065 0.000000 2.798790 8.142539 7.780352 5.428131 4.464395 1.534817 4.224990 0.000000 4.116480 2.436387 1.259258 1.440623 2.922820 5.346375 2.502980 6.719419 0.000000 4.561745 1.394800 2.455160 2.386541 2.434667 5.302546 2.746825 6.800905 1.465610 0.000000 4.032915 2.412643 3.683239 2.715551 1.392054 4.311956 2.322789 5.845547 2.495532 1.380780 0.000000 2.456379 6.368862 6.494644 4.280956 2.756764 1.100328 2.952525 2.208383 5.323449 5.110850 4.033975 0.000000 2.456995 6.381906 6.507304 4.291100 2.765287 1.100316 2.960782 2.208418 5.335591 5.123221 4.044725 1.787415 0.000000 2.810204 4.500208 2.525515 1.027549 3.307568 4.542286 2.108066 5.608944 2.089822 3.315288 3.743085 4.785323 4.794650 0.000000 3.002780 8.548457 7.980763 5.651602 4.952230 2.198574 4.560892 1.104185 6.987813 7.191403 6.326674 3.127992 2.565234 5.714556 0.000000 3.001503 8.538262 7.969698 5.643173 4.947117 2.198381 4.554934 1.104192 6.977877 7.182099 6.319458 2.565274 3.127872 5.705883 1.792215 0.000000 3.788912 8.699925 8.630145 6.297549 4.997649 2.162377 5.009048 1.105093 7.508433 7.414300 6.323864 2.549452 2.549904 6.580268 1.785649 1.785663 0.000000 4.876007 2.663556 4.598997 3.809282 2.120733 4.791333 3.296336 6.309234 3.488564 2.154803 1.094237 4.394733 4.404280 4.836719 6.856338 6.850006 6.618642 0.000000 2.5296715 0.4573950 0.3892855 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3261 LenP2D= 11081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -914.515897255087 -914.297622279140 0.218274975948 -914.675335273890 -0.377712994750 -914.695331915155 -0.019996641265 -914.742749015833 -0.047417100679 -914.754227170296 -0.011478154463 -914.756277527133 -0.002050356837 -914.756366095432 -0.000088568299 -914.756376409565 -0.000010314133 -914.756377367357 -0.000000957791 -914.756430364397 -0.000052997041 -914.756430325334 0.000000039064 -914.756430322453 0.000000002880 -914.756430496473 -0.000000174020 -914.756430515605 -0.000000019132 -914.756430516319 -0.000000000714 -914.756430516348 -0.000000000028 -914.756430516351 -0.000000000003 -914.756430516353 -0.000000000003 -914.756430516 19 9.119792057446e+02 -3.517741877308e+03 1.010351695518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.01862953e+00 3.97731815e-01 1.32693738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.006515357 -0.028460631 -0.002270969 0.051894458 0.018546848 -0.000801662 0.063914879 -0.046564738 -0.007273816 -0.004275862 0.024695578 0.002431449 0.002568662 0.003985025 0.000231463 0.000132334 0.025066012 0.002274237 0.011010593 0.003303773 -0.000241760 -0.018462279 0.000921576 0.000967925 -0.061673729 0.026070506 0.005323682 -0.029163482 -0.015589277 -0.000006354 -0.018661332 0.000738682 0.000966324 0.000147836 -0.004322596 -0.002854447 0.000374978 -0.004738569 0.002023827 0.002985661 0.000656402 -0.000105237 0.000996902 -0.001717283 -0.003387257 0.001318808 -0.002296680 0.002923043 -0.000475161 0.003124679 0.000297231 0.003882090 -0.003419307 -0.000497680 0.063914879 0.018283973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.769729806668 -914.769766855913 -0.000037049245 -914.769752507801 0.000014348113 -914.769780040200 -0.000027532400 -914.769782853501 -0.000002813301 -914.769782954362 -0.000000100861 -914.769782990628 -0.000000036266 -914.769782992850 -0.000000002222 -914.769782992999 -0.000000000149 -914.769782993019 -0.000000000020 -914.769782993030 -0.000000000011 -914.769782993 11 9.114132249079e+02 -3.495880047223e+03 9.997485608247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.123959 -24.292997 -18.760286 -14.084924 -14.030590 -10.036330 -10.034828 -10.010871 -9.973260 -9.951572 -9.915083 -7.725494 -5.748935 -5.743156 -5.735086 -1.123947 -0.981246 -0.936050 -0.855483 -0.773265 -0.732813 -0.679721 -0.637958 -0.611134 -0.560564 -0.537197 -0.518021 -0.468291 -0.457767 -0.441898 -0.428684 -0.414341 -0.391663 -0.379675 -0.368787 -0.355613 -0.355171 -0.344734 -0.335930 -0.314144 -0.300718 -0.251250 -0.246890 -0.234009 -0.216885 -0.096250 -0.060340 -0.036073 -0.001836 0.022019 0.051957 0.061421 0.091465 0.097963 0.123546 0.132986 0.147605 0.150102 0.168560 0.169492 0.177578 0.202072 0.222590 0.224459 0.237045 0.251664 0.255246 0.261039 0.268710 0.273329 0.294772 0.304335 0.314350 0.329920 0.335476 0.359282 0.380458 0.396108 0.402058 0.420768 0.446177 0.467466 0.497796 0.513489 0.516590 0.528739 0.580079 0.597096 0.620955 0.637222 0.689539 0.703365 0.713178 0.746540 0.769496 0.799972 0.814559 0.853412 0.875016 0.889102 0.906924 0.914696 0.942465 0.969070 0.994589 1.038015 1.051047 1.064058 1.080423 1.099327 1.114417 1.210519 1.252095 1.315082 1.430177 1.683519 1.918583 5.094094 5.111726 5.221464 7.385616 22.288743 22.384093 22.499510 22.501911 22.601186 22.609101 31.419237 31.497064 41.541715 52.970499 191.638393 121.096016 37.167700 29.117416 22.044028 22.045825 15.956936 15.957349 15.956501 15.954974 15.957737 15.957173 18.391981 17.451388 17.460659 17.472198 3.659431 2.313270 2.162295 2.144939 1.855209 1.782688 1.911703 1.679377 1.850289 1.639992 2.010981 1.715146 2.230616 1.554941 1.291089 1.038902 1.511042 2.265673 2.422488 1.350597 1.601031 1.575088 3.041273 1.133592 1.700720 1.841164 2.026062 1.967473 2.417059 2.024597 1.883351 2.120532 1.838563 2.684517 2.494133 2.314777 1.686023 1.245875 1.126369 1.646748 2.513981 1.141856 1.139659 0.962121 1.456717 1.319904 1.538672 1.334519 1.211627 1.896289 1.296833 1.836758 1.768229 1.846930 1.235525 1.541950 1.848862 1.333013 1.405120 2.179219 2.734198 1.788022 1.434226 2.839914 2.693362 2.017746 2.135824 3.275526 2.883355 2.134874 3.227587 2.618378 2.498746 2.382868 2.153343 2.206999 2.369598 2.616126 2.745992 2.622567 2.907443 2.686662 2.723516 3.042301 2.987913 2.922056 3.276223 2.898872 3.033941 2.894239 2.785382 2.519703 2.571008 2.602072 3.276345 2.679579 2.957493 2.599171 3.610928 3.943825 5.185394 6.414223 13.840345 13.879929 13.882314 29.761580 57.404403 57.400213 57.402001 57.399796 57.387696 57.384936 80.074770 80.071160 105.843301 135.434971 495.221403 9.114132249079D+02 PT311.400S Sat Mar 3 21:20:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O N N C C C C C C H H H H H H H 0.278656 -0.136099 -0.191379 -0.368722 0.009158 -0.583333 -0.184675 -0.675239 0.109317 0.210446 -0.355700 0.283851 0.283892 0.348126 0.235588 0.235571 0.234565 0.265976 0.00000 -10.03633 -10.03483 -10.01087 -9.97326 -9.95157 -9.91508 -7.72549 -5.74893 -5.74316 -5.73509 -1.12395 -0.98125 -0.93605 -0.85548 -0.77327 -0.73281 -0.67972 -0.63796 -0.61113 -0.56056 -0.53720 -0.51802 -0.46829 -0.45777 -0.44190 -0.42868 -0.41434 -0.39166 -0.37967 -0.36879 -0.35561 -0.35517 -0.34473 -0.33593 -0.31414 -0.30072 -0.25125 -0.24689 -0.23401 -0.21689 -0.09625 -0.06034 -0.03607 -0.00184 0.02202 0.05196 0.06142 0.09146 0.09796 0.12355 0.13299 0.14760 0.15010 0.16856 0.16949 0.17758 0.20207 0.22259 0.22446 0.23704 0.25166 0.25525 0.26104 0.26871 0.27333 0.29477 0.30434 0.31435 0.32992 0.33548 0.35928 0.38046 0.39611 0.40206 0.42077 0.44618 0.46747 0.49780 0.51349 0.51659 0.52874 0.58008 0.59710 0.62096 0.63722 0.68954 0.70336 0.71318 0.74654 0.76950 0.79997 0.81456 0.85341 0.87502 0.88910 0.90692 0.91470 0.94246 0.96907 0.99459 1.03802 1.05105 1.06406 1.08042 1.09933 1.11442 1.21052 1.25210 1.31508 1.43018 1.68352 1.91858 5.09409 5.11173 5.22146 7.38562 22.28874 22.38409 22.49951 22.50191 22.60119 22.60910 31.41924 31.49706 41.54171 52.97050 191.63839 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12396 -24.29300 -18.76029 -14.08492 -14.03059 -10.03633 -10.03483 -10.01087 -9.97326 -9.95157 -9.91508 -7.72549 -5.74893 -5.74316 -5.73509 -1.12395 -0.98125 -0.93605 -0.85548 -0.77327 -0.73281 -0.67972 -0.63796 -0.61113 -0.56056 -0.53720 -0.51802 -0.46829 -0.45777 -0.44190 -0.42868 -0.41434 -0.39166 -0.37967 -0.36879 -0.35561 -0.35517 -0.34473 -0.33593 -0.31414 -0.30072 -0.25125 -0.24689 -0.23401 -0.21689 -0.09625 -0.06034 -0.03607 -0.00184 0.02202 0.05196 0.06142 0.09146 0.09796 0.12355 0.13299 0.14760 0.15010 0.16856 0.16949 0.17758 0.20207 0.22259 0.22446 0.23704 0.25166 0.25525 0.26104 0.26871 0.27333 0.29477 0.30434 0.31435 0.32992 0.33548 0.35928 0.38046 0.39611 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-0.00454 0.00658 0.00264 -0.34790 -0.12843 -0.84519 0.04085 0.00138 0.31379 0.00660 -1.46719 0.17958 0.10466 0.00459 -0.10616 0.95747 0.00248 -0.00325 -1.28406 0.64292 -1.52377 -0.00398 -0.49142 0.67412 -0.43425 1.28576 1.25912 1.08213 -0.02002 0.69962 -0.00012 -1.27656 0.95129 0.00920 -1.63889 -1.56607 0.49875 0.00863 -0.69991 0.61138 0.72550 -0.46886 -0.02333 -0.59580 1.03452 -0.00737 0.55388 0.45861 -1.01379 -0.95574 0.01379 -0.25551 0.01849 1.89539 -0.90225 -3.13047 -0.43827 -1.18424 -2.15852 -0.86254 -0.48198 0.00037 0.05149 -0.14052 -0.24401 -0.07580 -0.12657 0.08981 0.12169 -0.01804 -0.02437 0.00183 -0.11381 -0.07961 -0.05476 -0.05022 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22732 0.97804 1.00763 1.08678 0.83763 1.78824 1.79679 1.81015 0.21209 0.21105 0.20926 0.57399 0.67998 0.84673 0.29066 0.55218 0.91642 1.13100 0.86129 1.02967 0.91396 1.13328 1.38086 1.39839 0.35077 0.46698 0.49751 1.13255 0.85913 0.97841 0.85818 1.15671 1.17456 1.03640 0.32441 0.33063 0.37362 1.15923 0.83103 0.83563 0.72481 0.97277 1.00048 1.12919 0.03787 0.21292 0.44546 1.15968 0.83041 0.88119 0.72925 1.04045 0.99936 0.91161 0.12714 -0.00721 0.30905 1.17438 0.81420 0.72903 0.75283 0.84513 0.80693 0.97155 0.06394 0.12000 0.28076 1.17442 0.81435 0.77252 0.47363 0.86232 0.88197 0.80066 0.04127 0.12794 0.22058 1.17422 0.81439 0.72196 0.69568 0.85024 0.92883 0.93618 0.10969 0.22109 0.20797 1.17449 0.81410 0.78897 0.21841 0.81868 0.91037 0.77900 0.07553 0.13609 0.17520 1.17442 0.81411 0.77308 0.32033 0.73657 0.89973 0.87821 -0.00249 -0.02471 0.21153 1.17438 0.81417 0.76608 0.49091 0.85538 0.97033 0.77425 0.10472 0.16433 0.22881 0.50814 0.20565 0.50820 0.20560 0.48194 0.16708 0.50828 0.25908 0.50826 0.25903 0.50693 0.26001 0.50872 0.22476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O N N C C C C C C H H H H H H H 0.233991 -0.163707 -0.224605 -0.349391 0.019070 -0.558762 -0.169656 -0.660237 0.109160 0.219213 -0.343370 0.286208 0.286196 0.350979 0.232635 0.232710 0.233051 0.266513 0.00000 -2.29162120e+00 4.11438095e-01 1.45230675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8247 1.0458 0.3691 5.9294 -77.5012 -69.9879 -71.3361 3.5200 0.3462 0.0074 -4.5594 2.9538 1.6056 3.5200 0.3462 0.0074 -36.8584 29.7145 -8.4699 17.3170 35.0064 4.8882 27.2297 9.0223 -2.0601 -2.0250 -2737.0384 -501.4364 -95.7479 -23.7780 58.1647 -4.6376 -15.1312 60.6007 -18.8574 -601.1805 -469.9305 -108.9377 -10.9543 25.4938 -12.9432 0 -914.769783 4.624E-9 4.019E-4 -3.3898289,2.1960935,1.1937353,2.6170473,0.2574049,0.0054755 C01 [X(C6H7F1N2O1S1)] -2.2916212 0.4114381 0.1452307 @ 0.000829282 -0.000679937 -0.000106107 -0.000547802 -0.000117625 0.000012320 -0.000453972 0.000291662 0.000013303 -0.000157356 -0.000685272 -0.000072574 -0.000267091 -0.000285881 -0.000005882 -0.001313488 0.001187489 0.000197359 -0.000471912 0.000299035 0.000037520 0.001004082 -0.000284730 -0.000081603 0.000773669 0.000442819 0.000059724 0.000484240 -0.000568032 -0.000088588 0.000211905 0.000424374 0.000028218 0.000144417 -0.000118497 0.000070807 0.000124856 -0.000089409 -0.000104020 -0.000056458 0.000108973 0.000006969 -0.000061008 0.000064671 0.000039097 -0.000052860 0.000065752 -0.000026099 -0.000072014 0.000004994 0.000004586 -0.000118490 -0.000060385 0.000014970 167.14040319999992 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266536 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7FN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.14040319999992 0 1 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11058.inp" -scrdir="/scratch/" chk=000266536-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 000266536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 2 2 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 (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| 0.001426 0.000412 0.017559 0.006007 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.218043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.9484836051 132 304 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.14040319999992 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.956545 0.000000 5.064993 2.888421 0.000000 2.725664 3.671159 2.353522 0.000000 2.755513 3.704406 4.179182 2.385350 0.000000 1.901413 6.626521 6.478148 4.161702 2.935005 0.000000 1.817346 4.141272 3.635640 1.387771 1.330118 2.849064 0.000000 2.798790 8.142539 7.780351 5.428130 4.464395 1.534817 4.224990 0.000000 4.116480 2.436388 1.259258 1.440624 2.922819 5.346375 2.502980 6.719419 0.000000 4.561746 1.394800 2.455160 2.386542 2.434666 5.302547 2.746826 6.800906 1.465611 0.000000 4.032915 2.412644 3.683238 2.715551 1.392054 4.311956 2.322789 5.845546 2.495532 1.380780 0.000000 2.456378 6.368863 6.494643 4.280956 2.756764 1.100328 2.952525 2.208383 5.323449 5.110851 4.033975 0.000000 2.456995 6.381906 6.507303 4.291100 2.765287 1.100316 2.960782 2.208417 5.335591 5.123222 4.044725 1.787415 0.000000 2.810204 4.500209 2.525515 1.027549 3.307568 4.542286 2.108066 5.608943 2.089822 3.315288 3.743085 4.785323 4.794649 0.000000 3.002781 8.548458 7.980762 5.651601 4.952230 2.198573 4.560891 1.104185 6.987813 7.191403 6.326674 3.127992 2.565234 5.714556 0.000000 3.001503 8.538262 7.969697 5.643173 4.947117 2.198381 4.554934 1.104192 6.977877 7.182099 6.319458 2.565273 3.127872 5.705883 1.792215 0.000000 3.788913 8.699926 8.630145 6.297549 4.997649 2.162378 5.009048 1.105094 7.508433 7.414301 6.323864 2.549452 2.549904 6.580269 1.785649 1.785662 0.000000 4.876007 2.663556 4.598997 3.809283 2.120733 4.791334 3.296337 6.309234 3.488564 2.154802 1.094237 4.394734 4.404281 4.836719 6.856339 6.850006 6.618642 0.000000 C6H7FN2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.14040319999992 AuxInfo=1/0/N:8,6,11,10,9,7,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,8.2,10.1/rA:18SFO1NN2CC3CC3C3C3HHHHHHH/rB:;;;;s1;s1s4s5;s6;s3s4;s2s9;s5s10;s6;s6;s4;s8;s8;s8;s11;/rC:;;;;;;;;;;;;;;;;;; 2.5296714 0.4573950 0.3892855 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= 3570 NPrTT= 18017 LenC2= 3261 LenP2D= 11081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -914.523393919601 -913.841699400414 0.681694519187 -914.320310033649 -0.478610633235 -914.637461200498 -0.317151166849 -914.730627962505 -0.093166762007 -914.764652438966 -0.034024476461 -914.769222938934 -0.004570499968 -914.769671455299 -0.000448516364 -914.769739042816 -0.000067587518 -914.769760372587 -0.000021329770 -914.769762643364 -0.000002270777 -914.769753937182 0.000008706181 -914.769753885072 0.000000052110 -914.769753877524 0.000000007548 -914.769754030324 -0.000000152799 -914.769754046145 -0.000000015821 -914.769754046357 -0.000000000212 -914.769754046386 -0.000000000029 -914.769754046387 0.000000000000 -914.769754046 19 9.114133142062e+02 -3.495880291999e+03 9.997487401409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 4.04D+02 1.57D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 1.79D+02 4.60D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 9.82D-01 1.37D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 6.84D-04 5.37D-03. 43 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 1.92D-07 5.30D-05. 9 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 2.58D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 6.60D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.295 -6.535 100.559 0.084 -0.027 48.049 314.119 -29.002 224.269 0.426 -0.124 72.673 (Enter /mnt/data/applications/G09/g09/l716.exe) PT427.100S Sat Mar 3 21:23:47 2018 -88.12395 -24.29300 -18.76029 -14.08492 -14.03059 -10.03633 -10.03482 -10.01087 -9.97326 -9.95157 -9.91508 -7.72548 -5.74892 -5.74315 -5.73507 -1.12395 -0.98125 -0.93605 -0.85548 -0.77326 -0.73281 -0.67972 -0.63796 -0.61113 -0.56056 -0.53720 -0.51802 -0.46829 -0.45776 -0.44190 -0.42868 -0.41434 -0.39166 -0.37968 -0.36879 -0.35561 -0.35517 -0.34473 -0.33593 -0.31414 -0.30072 -0.25125 -0.24688 -0.23401 -0.21688 -0.09625 -0.06034 -0.03607 -0.00183 0.02202 0.05195 0.06142 0.09147 0.09796 0.12354 0.13299 0.14761 0.15011 0.16856 0.16948 0.17758 0.20206 0.22256 0.22439 0.23703 0.25166 0.25522 0.26104 0.26872 0.27333 0.29478 0.30432 0.31435 0.32994 0.33547 0.35928 0.38045 0.39610 0.40206 0.42078 0.44618 0.46749 0.49781 0.51349 0.51660 0.52874 0.58008 0.59711 0.62095 0.63718 0.68952 0.70338 0.71318 0.74653 0.76951 0.79997 0.81457 0.85340 0.87501 0.88911 0.90690 0.91469 0.94246 0.96907 0.99457 1.03800 1.05105 1.06406 1.08042 1.09934 1.11441 1.21049 1.25209 1.31504 1.43015 1.68353 1.91859 5.09408 5.11173 5.22145 7.38562 22.28874 22.38410 22.49950 22.50191 22.60118 22.60909 31.41924 31.49706 41.54171 52.97050 191.63841 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O N N C C C C C C H H H H H H H 0.233965 -0.163709 -0.224603 -0.349302 0.019085 -0.558705 -0.169713 -0.660153 0.109105 0.219259 -0.343419 0.286194 0.286173 0.350969 0.232613 0.232685 0.233025 0.266529 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S F O N N C C C C C C 0.233965 -0.163709 -0.224603 0.001667 0.019085 0.013663 -0.169713 0.038171 0.109105 0.219259 -0.076890 0.00000 -2.28166144e+00 4.85935866e-01 8.89685279e-04 1.64294751e+02 -6.53458211e+00 1.00559367e+02 8.35973894e-02 -2.70781055e-02 4.80491004e+01 -19.4316 -9.3307 -0.0025 -0.0025 -0.0011 4.9083 34.6735 45.3857 103.3404 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 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 34.6448 44.0845 103.3395 103.9623 157.8248 227.7586 251.7145 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