Gaussian 09 GINC-KIMIK2123 CBGUSER 000072874 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.97756999999996 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26689.inp" -scrdir="/scratch/" chk=000072874.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 6 15 11 16 11 6 7 11 8 9 12 10 13 10 14 2.0777 1.363 0.9725 1.3605 0.981 1.2343 1.3949 1.3948 1.4563 1.3949 1.3949 1.0869 1.3948 1.0878 1.3948 1.0871 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 6 11 6 6 7 2 2 5 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 4 5 5 109.1347 111.8536 120.0062 120.8939 119.0997 120.8668 119.1403 119.9929 119.9958 121.7542 118.2451 120.0049 119.6191 120.376 120.0038 118.8255 121.1705 120.0041 119.9993 119.9965 122.2434 112.4071 125.3495 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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 7 7 14 14 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 8 4 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 8 -179.9965 0.0091 -0.005 -179.9458 -179.9951 -0.0008 0.1847 -179.821 0.0146 -179.1696 179.8379 0.6537 -150.2338 29.8277 29.9445 -149.9941 179.9858 0.0177 -0.0086 -179.9767 -0.0189 -179.8529 179.1937 -0.6404 -179.892 0.0043 0.0759 179.9722 179.9058 0.0094 -0.2642 179.8395 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 81 100 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2763 LenP2D= 10091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 5.69D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.01876 0.02054 0.02145 0.02156 0.02157 0.02157 0.02157 0.02162 0.02178 0.02189 0.02214 0.06187 0.13833 0.15088 0.15860 0.16008 0.16084 0.16783 0.21613 0.21741 0.22986 0.24640 0.24871 0.25014 0.25971 0.29954 0.34654 0.35118 0.35280 0.36227 0.42061 0.42690 0.43800 0.46307 0.46596 0.47098 0.49843 0.50930 0.52804 0.52928 0.91450 RFO step: Lambda=-5.13085101D-07. 1 2 3 0.00142739 0.00000209 0.00000000 0.00000196 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 4.06126 2.62774 1.87346 2.67994 1.87897 2.36412 2.69979 2.68644 2.80711 2.68477 2.65905 2.06464 2.65749 2.07102 2.67196 2.06441 1.93634 1.87949 2.05938 2.13007 2.09373 2.08046 2.10435 2.09838 2.13559 2.05599 2.09161 2.09167 2.08862 2.10290 2.06565 2.10372 2.11382 2.07807 2.08941 2.11570 2.10389 1.93778 2.24151 3.14060 -0.00212 -0.00099 3.14112 3.14017 -0.00030 -0.00250 3.14022 0.00058 -3.14070 -3.13996 0.00194 3.13360 -0.00742 -0.00909 3.13308 -3.14064 0.00059 -0.00019 3.14104 -0.00035 3.14136 3.14092 -0.00056 3.14052 0.00043 -0.00070 -3.14079 -3.14025 -0.00017 0.00123 3.14131 0.00008 0.00013 0.00006 -0.00028 0.00000 0.00004 0.00013 0.00000 0.00014 -0.00009 0.00003 0.00000 -0.00002 -0.00002 -0.00011 -0.00002 -0.00003 0.00004 -0.00003 0.00010 -0.00008 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00002 -0.00010 0.00006 0.00003 -0.00008 0.00006 0.00001 -0.00011 -0.00005 0.00017 -0.00005 0.00000 0.00005 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00052 0.00019 0.00005 -0.00044 0.00013 0.00002 -0.00001 -0.00010 0.00025 -0.00014 0.00011 0.00005 -0.00001 -0.00007 -0.00009 -0.00006 -0.00018 0.00009 0.00009 0.00000 -0.00009 -0.00052 0.00042 0.00010 -0.00002 -0.00020 0.00022 -0.00033 0.00015 0.00018 -0.00028 0.00030 -0.00002 -0.00029 -0.00015 0.00044 0.00026 -0.00005 -0.00020 -0.00029 0.00031 0.00086 0.00044 0.00093 0.00033 0.00174 0.00114 -0.00045 -0.00053 -0.00123 -0.00132 0.00339 0.00294 0.00421 0.00376 -0.00060 -0.00047 0.00000 0.00014 0.00022 0.00034 0.00031 0.00042 -0.00018 -0.00024 -0.00031 -0.00037 0.00007 0.00013 -0.00005 0.00001 0.00020 0.00017 0.00011 -0.00043 -0.00009 0.00009 0.00034 0.00005 0.00029 -0.00009 0.00000 -0.00001 -0.00004 -0.00001 -0.00020 0.00000 -0.00004 0.00025 -0.00010 0.00050 -0.00040 0.00044 -0.00049 0.00005 0.00009 -0.00005 -0.00004 -0.00024 0.00023 0.00000 -0.00021 0.00014 0.00006 -0.00030 -0.00010 0.00040 -0.00027 -0.00007 0.00034 0.00055 0.00002 0.00012 -0.00006 -0.00007 0.00046 0.00014 0.00067 -0.00012 0.00010 -0.00033 -0.00011 -0.00091 -0.00110 -0.00069 -0.00088 0.00018 0.00014 -0.00036 -0.00040 -0.00032 0.00002 -0.00054 -0.00020 -0.00019 -0.00010 -0.00015 -0.00006 0.00053 0.00043 0.00018 0.00009 0.00072 0.00036 0.00016 -0.00087 0.00004 0.00010 0.00034 -0.00005 0.00053 -0.00023 0.00011 0.00004 -0.00004 -0.00008 -0.00029 -0.00006 -0.00022 0.00034 -0.00001 0.00050 -0.00049 -0.00008 -0.00007 0.00015 0.00007 -0.00025 0.00018 -0.00057 0.00038 0.00019 -0.00049 0.00045 0.00004 -0.00059 -0.00025 0.00084 -0.00001 -0.00012 0.00013 0.00026 0.00032 0.00097 0.00039 0.00086 0.00079 0.00188 0.00181 -0.00057 -0.00044 -0.00157 -0.00143 0.00249 0.00184 0.00352 0.00288 -0.00042 -0.00033 -0.00036 -0.00026 -0.00010 0.00036 -0.00024 0.00022 -0.00037 -0.00034 -0.00047 -0.00044 0.00060 0.00056 0.00013 0.00010 4.06198 2.62810 1.87362 2.67907 1.87901 2.36423 2.70012 2.68640 2.80764 2.68454 2.65915 2.06468 2.65744 2.07094 2.67167 2.06435 1.93612 1.87983 2.05937 2.13058 2.09324 2.08038 2.10427 2.09853 2.13566 2.05574 2.09178 2.09110 2.08900 2.10309 2.06516 2.10416 2.11386 2.07748 2.08916 2.11654 2.10388 1.93766 2.24165 3.14086 -0.00179 -0.00002 3.14151 3.14103 0.00049 -0.00062 -3.14116 0.00001 -3.14113 -3.14153 0.00052 3.13609 -0.00558 -0.00556 3.13595 -3.14107 0.00026 -0.00055 3.14078 -0.00045 -3.14146 3.14068 -0.00033 3.14015 0.00009 -0.00117 -3.14123 -3.13965 0.00040 0.00136 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000062 0.008501 0.001427 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.386807e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 5 5 5 6 7 7 8 8 9 9 10 6 15 11 16 11 6 7 11 8 9 12 10 13 10 14 2.1491 1.3905 0.9914 1.4182 0.9943 1.251 1.4287 1.4216 1.4855 1.4207 1.4071 1.0926 1.4063 1.0959 1.4139 1.0924 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-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 6 11 6 6 7 2 2 5 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 7 11 11 5 8 8 9 12 12 10 13 13 10 14 14 8 9 9 4 5 5 110.9442 107.687 117.9939 122.0441 119.9619 119.2015 120.5702 120.2282 122.3605 117.7994 119.8402 119.8437 119.6692 120.4871 118.3531 120.534 121.1129 119.0648 119.7146 121.2205 120.5442 111.0265 128.4293 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 2 2 5 5 5 5 12 12 6 6 13 13 7 7 14 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 8 4 5 2 8 2 8 9 12 9 12 3 4 3 4 10 13 10 13 10 14 10 14 1 9 1 9 1 8 1 179.9434 -0.1214 -0.0568 179.9729 179.9184 -0.0171 -0.1432 -180.0787 0.0331 -179.9488 -179.9067 0.1114 179.5421 -0.4252 -0.5207 179.512 -179.9455 0.0336 -0.011 179.9682 -0.0201 -180.0134 179.9615 -0.0318 179.9388 0.0248 -0.0402 -179.9542 -179.923 -0.0095 0.0703 -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 0 258.97756999999996 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.396058 0.000000 6.945656 4.092620 0.000000 7.117947 2.757445 2.272998 0.000000 4.867393 2.398790 2.341446 2.392531 0.000000 4.341499 1.362967 3.587598 2.947542 1.394891 0.000000 4.341475 3.667030 2.729539 3.569179 1.394769 2.415992 0.000000 3.026658 2.378021 4.714613 4.320622 2.415938 1.394894 2.789702 0.000000 3.026619 4.152568 4.099641 4.766438 2.415872 2.789705 1.394899 2.415865 0.000000 2.077698 3.653503 4.918947 5.067888 2.789696 2.416011 2.416034 1.394806 1.394843 0.000000 6.323535 2.843003 1.360550 1.234308 1.456282 2.480419 2.458004 3.755758 3.740998 4.245857 0.000000 5.160643 4.566341 2.465917 3.855240 2.173089 3.412400 1.086883 3.876159 2.135889 3.388791 2.697610 0.000000 3.105526 2.607713 5.672105 5.014661 3.399162 2.151451 3.877441 1.087755 3.404184 2.159426 4.629491 4.963908 0.000000 3.119881 5.239607 4.733252 5.681358 3.393024 3.876684 2.142412 3.408825 1.087145 2.167304 4.599381 2.433450 4.313893 0.000000 5.223724 0.972514 5.038404 3.699041 3.197713 1.916360 4.332313 2.379919 4.556285 3.769298 3.804214 5.313086 2.177277 5.627903 0.000000 7.912326 4.654606 0.981026 2.387979 3.208679 4.366992 3.689639 5.582474 5.070188 5.872178 1.951200 3.349625 6.494490 5.684836 5.619813 0.000000 2.2739539 0.2700407 0.2434182 -9.96955 -9.93369 -9.93210 -9.92971 -9.92317 -1.03264 -1.01341 -0.94110 -0.81925 -0.74250 -0.70596 -0.66774 -0.61584 -0.59217 -0.55563 -0.51817 -0.49154 -0.45405 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0.08575 -0.03280 -0.20450 -0.33195 0.10256 -0.08322 -0.03487 0.04586 0.07915 -0.00240 -0.04680 0.02044 -0.02343 -0.01187 0.00160 -0.00632 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03504 0.96610 0.71213 1.07565 1.05861 0.26474 0.83060 0.84311 0.00755 0.03571 0.02599 1.13227 0.85942 0.95236 0.88452 1.18789 0.98533 1.30208 0.37936 0.18579 0.50336 1.13227 0.85947 0.94920 0.87009 1.07438 1.15902 1.24792 0.27521 0.36840 0.48434 1.13251 0.85917 0.97584 0.85286 1.22060 1.13466 1.03138 0.34043 0.31573 0.35216 1.17418 0.81394 0.75381 0.39108 0.90349 0.92661 0.84645 -0.05255 -0.15449 0.23493 1.17438 0.81383 0.77879 0.28369 0.92091 0.84020 0.80535 0.02283 -0.03879 0.17562 1.17438 0.81397 0.75914 0.53286 0.93167 0.94829 0.74083 0.02701 0.13764 0.21694 1.17426 0.81407 0.74703 0.51141 0.90604 0.93237 0.82863 -0.03999 0.21552 0.25058 1.17433 0.81409 0.75290 0.50307 0.92362 0.92844 0.79116 -0.04238 0.10519 0.22116 1.17448 0.81398 0.74904 0.65408 0.81028 0.94952 0.79996 0.00835 0.12145 0.27983 1.17451 0.81387 0.80614 0.18981 0.93418 0.79789 0.76091 0.15371 0.11076 0.15371 0.51350 0.20900 0.51561 0.23796 0.51656 0.22675 0.49290 0.14553 0.47650 0.13749 1.4052 0.4244 -0.6668 1.6122 -76.9981 -66.7815 -80.6035 -10.4280 2.7068 2.9189 -2.2038 8.0128 -5.8091 -10.4280 2.7068 2.9189 -189.4797 -25.3390 0.6689 -50.8281 31.9372 -12.5385 -66.8921 -2.8640 -0.4808 -1.0803 -2920.7192 -476.4921 -118.5176 -132.0946 47.2114 -23.8675 14.0303 -3.2766 -2.3873 -630.6510 -579.1435 -126.4718 1.4279 -0.9407 -3.1494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.97756999999996 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.519881 0.000000 7.085884 4.293157 0.000000 7.332751 2.763199 2.319391 0.000000 4.988910 2.431697 2.393633 2.466135 0.000000 4.432353 1.390538 3.741647 3.029877 1.428666 0.000000 4.421138 3.713951 2.705872 3.705429 1.421605 2.443084 0.000000 3.087521 2.441631 4.858679 4.444952 2.470477 1.420720 2.811328 0.000000 3.103294 4.236796 4.110309 4.932543 2.478358 2.846269 1.407106 2.457265 0.000000 2.149124 3.719991 4.991749 5.209886 2.839830 2.446336 2.422576 1.406281 1.413939 0.000000 6.474067 2.895584 1.418162 1.251041 1.485458 2.549443 2.517311 3.844548 3.825556 4.324944 0.000000 5.271762 4.585964 2.278818 3.942848 2.159489 3.425329 1.092560 3.903819 2.168767 3.417757 2.692168 0.000000 3.148103 2.681633 5.851303 5.137143 3.460787 2.181957 3.907263 1.095935 3.449923 2.177734 4.728090 4.999748 0.000000 3.182979 5.329207 4.717925 5.865964 3.464398 3.938690 2.176072 3.449699 1.092437 2.188367 4.693094 2.505766 4.356051 0.000000 5.386759 0.991394 5.268996 3.718521 3.268784 1.975353 4.417817 2.485343 4.686167 3.883731 3.880886 5.375839 2.293294 5.762487 0.000000 8.057235 4.808436 0.994309 2.359625 3.244063 4.489872 3.697074 5.708770 5.102848 5.946134 1.963837 3.238768 6.651999 5.704166 5.799794 0.000000 2.1878876 0.2586317 0.2312912 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= 120 120 120 120 120 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2756 LenP2D= 10009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 6.18D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 120 120 120 120 120 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -506.009734895761 -505.955829848192 0.053905047570 -506.125880955788 -0.170051107597 -506.146672968891 -0.020792013103 -506.222729850569 -0.076056881678 -506.225967463201 -0.003237612632 -506.226460217725 -0.000492754524 -506.226533208176 -0.000072990451 -506.226537490706 -0.000004282531 -506.226538196328 -0.000000705622 -506.226538238872 -0.000000042543 -506.226538252041 -0.000000013169 -506.226538252428 -0.000000000387 -506.226538252531 -0.000000000104 -506.226538252539 -0.000000000008 -506.226538253 15 4.967068788178e+02 -2.280562404586e+03 7.274351095057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28274084. IVT= 64199 IEndB= 64199 NGot= 4160749568 MDV= 4133442099 LenX= 4133442099 LenY= 4133427017 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.52857431e-01 1.66963849e-01 -2.62328916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 0.022217678 -0.001122845 -0.000210738 -0.022146386 -0.006069937 -0.001922821 0.000799459 0.032025010 -0.013832624 -0.022616455 -0.020307521 0.009965650 -0.012382031 0.010382375 -0.001967525 0.008917274 -0.002621887 0.003472012 0.010826622 0.006809725 -0.000149430 0.014045549 -0.003279622 -0.000477438 0.005087168 0.018347585 0.002487457 -0.006842944 -0.002778185 -0.000558110 0.004390067 -0.012248633 0.004441076 -0.005834586 0.001046786 -0.001357528 0.003290945 -0.005172773 -0.000588080 0.003929027 0.002758202 0.000498341 0.006721863 -0.015982369 -0.001821464 -0.010403251 -0.001785911 0.002021222 0.032025010 0.010340310 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -506.236467569857 -506.237504780408 -0.001037210551 -506.237488374917 0.000016405491 -506.237512775461 -0.000024400544 -506.237516077796 -0.000003302335 -506.237516446836 -0.000000369040 -506.237516453609 -0.000000006773 -506.237516456407 -0.000000002798 -506.237516456564 -0.000000000156 -506.237516456575 -0.000000000011 -506.237516456571 0.000000000004 -506.237516457 11 4.959858969352e+02 -2.259114647146e+03 7.171771112915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28272816. IVT= 64199 IEndB= 64199 NGot= 4160749568 MDV= 4133442099 LenX= 4133442099 LenY= 4133427017 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= 7381 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 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 -18.817429 -18.806643 -18.763801 -10.039868 -10.005662 -9.980037 -9.945918 -9.940981 -9.935521 -9.932090 -1.012998 -1.000496 -0.931815 -0.811608 -0.734180 -0.703743 -0.660545 -0.608061 -0.588149 -0.547891 -0.511942 -0.484550 -0.446348 -0.420333 -0.416452 -0.407016 -0.400507 -0.373413 -0.361331 -0.348118 -0.334406 -0.327772 -0.320227 -0.275378 -0.272440 -0.250821 -0.236380 -0.228042 -0.224111 -0.098441 -0.082845 -0.057097 -0.012997 0.009505 0.031321 0.040651 0.041480 0.046247 0.089629 0.094015 0.135524 0.139896 0.151844 0.154608 0.178407 0.185449 0.226285 0.244585 0.249822 0.255580 0.271361 0.293402 0.311468 0.328351 0.333693 0.347707 0.354584 0.371603 0.373897 0.382013 0.391144 0.403304 0.411642 0.419208 0.445844 0.453234 0.476666 0.488687 0.498736 0.537986 0.595412 0.603061 0.619727 0.628182 0.652328 0.676764 0.695426 0.700196 0.755386 0.776379 0.789059 0.796003 0.824251 0.854172 0.876143 0.922837 0.936553 0.963158 0.991996 1.026239 1.043847 1.105564 1.114814 1.165944 1.222923 1.281488 1.417163 1.582512 1.707626 1.720474 12.876310 22.223357 22.466925 22.538129 22.551264 22.643572 22.655740 22.746017 41.458123 41.497643 41.545820 29.116211 29.116455 29.116830 15.957210 15.956413 15.957753 15.953843 15.953843 15.954493 15.954847 2.491046 2.586146 2.857994 1.541079 1.521865 1.735980 0.875533 1.681130 1.524550 1.704890 1.608723 1.571128 1.548695 1.645544 1.369396 1.329435 2.032333 1.536852 1.553259 1.917997 2.005607 1.385832 1.790646 1.374252 2.091021 0.578124 1.075724 2.528429 1.491840 1.790119 1.281701 1.617106 1.909733 1.308224 0.406211 0.281882 1.597221 0.391570 1.686987 1.986878 1.646218 1.752459 1.889091 2.260543 1.378577 1.493921 1.236624 1.390185 1.227481 1.475548 1.623945 1.299468 1.352113 1.819414 2.347182 1.719649 1.920660 1.478615 1.477773 2.130259 2.134506 1.879850 1.495815 1.946409 2.256751 1.935598 1.810251 1.569958 2.821740 2.595822 2.729072 2.564139 2.699456 2.590780 2.670435 2.293690 2.525618 2.509175 1.245696 2.573614 2.560402 2.603051 2.896872 3.135278 2.280371 2.838836 2.828748 2.910354 2.380218 2.487300 2.871748 2.715531 2.885910 2.596497 2.682175 2.692386 2.881013 4.853443 5.061530 5.202088 2.843649 57.394505 57.386593 57.388529 57.403940 57.393396 57.395650 57.381836 105.853353 105.846175 105.841507 4.959858969352D+02 PT659.400S Wed Jun 7 11:49:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O O C C C C C C C H H H H H 0.144756 -0.372373 -0.420302 -0.215321 0.162535 0.223201 -0.282741 -0.339920 -0.171576 -0.360957 0.104496 0.277498 0.246429 0.256696 0.361571 0.386008 0.00000 -9.98004 -9.94592 -9.94098 -9.93552 -9.93209 -1.01300 -1.00050 -0.93182 -0.81161 -0.73418 -0.70374 -0.66054 -0.60806 -0.58815 -0.54789 -0.51194 -0.48455 -0.44635 -0.42033 -0.41645 -0.40702 -0.40051 -0.37341 -0.36133 -0.34812 -0.33441 -0.32777 -0.32023 -0.27538 -0.27244 -0.25082 -0.23638 -0.22804 -0.22411 -0.09844 -0.08285 -0.05710 -0.01300 0.00951 0.03132 0.04065 0.04148 0.04625 0.08963 0.09401 0.13552 0.13990 0.15184 0.15461 0.17841 0.18545 0.22628 0.24458 0.24982 0.25558 0.27136 0.29340 0.31147 0.32835 0.33369 0.34771 0.35458 0.37160 0.37390 0.38201 0.39114 0.40330 0.41164 0.41921 0.44584 0.45323 0.47667 0.48869 0.49874 0.53799 0.59541 0.60306 0.61973 0.62818 0.65233 0.67676 0.69543 0.70020 0.75539 0.77638 0.78906 0.79600 0.82425 0.85417 0.87614 0.92284 0.93655 0.96316 0.99200 1.02624 1.04385 1.10556 1.11481 1.16594 1.22292 1.28149 1.41716 1.58251 1.70763 1.72047 12.87631 22.22336 22.46693 22.53813 22.55126 22.64357 22.65574 22.74602 41.45812 41.49764 41.54582 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 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 -18.81743 -18.80664 -18.76380 -10.03987 -10.00566 -9.98004 -9.94592 -9.94098 -9.93552 -9.93209 -1.01300 -1.00050 -0.93182 -0.81161 -0.73418 -0.70374 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0.00011 0.04385 -0.49287 0.04223 0.17183 -0.00119 -0.00458 0.25768 -0.39803 0.08244 -0.00362 0.12132 0.31185 0.16399 0.55498 0.01081 0.25278 -0.01769 0.09182 0.05686 -0.05807 -0.17031 0.00395 -0.00093 -0.00916 0.11563 -0.00152 -0.83642 -0.27800 0.02866 -1.18347 1.05462 0.43239 -0.49096 -0.43813 0.53123 0.22742 0.51952 0.77747 -0.40372 -0.33460 -0.62601 -0.00528 -0.19121 0.16520 -0.15981 0.07193 -0.30808 -0.09599 -0.02917 0.05709 -0.06571 -0.00526 -0.03750 0.02944 -0.01650 -0.01342 0.00055 -0.00096 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03671 0.96049 0.69902 1.07380 1.05760 0.28546 0.83989 0.85035 0.00706 0.03555 0.02689 1.13233 0.85937 0.95483 0.89766 1.17688 0.97249 1.29907 0.38492 0.19162 0.50966 1.13237 0.85939 0.95167 0.89474 1.05907 1.10985 1.27391 0.29210 0.35623 0.52727 1.13256 0.85911 0.97954 0.85581 1.19398 1.16361 1.01074 0.32738 0.32161 0.37042 1.17427 0.81400 0.74882 0.45356 0.88381 0.90984 0.83809 -0.06101 -0.15548 0.25026 1.17448 0.81386 0.77709 0.34416 0.90816 0.82060 0.79020 0.02270 -0.04480 0.18463 1.17442 0.81399 0.75926 0.55603 0.92632 0.94657 0.72540 0.00465 0.14683 0.21746 1.17431 0.81411 0.74700 0.52355 0.89278 0.92850 0.82277 -0.03591 0.19739 0.25435 1.17436 0.81412 0.75278 0.52217 0.91438 0.92351 0.78702 -0.02988 0.10553 0.22747 1.17459 0.81398 0.75282 0.65286 0.78080 0.94126 0.78656 0.05988 0.07635 0.27366 1.17463 0.81389 0.80435 0.23438 0.91685 0.78922 0.73567 0.14182 0.09160 0.17681 0.50906 0.19974 0.51069 0.24195 0.51242 0.23063 0.48258 0.15410 0.47253 0.14284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O O C C C C C C C H H H H H 0.127175 -0.378830 -0.456607 -0.214765 0.143844 0.208919 -0.270940 -0.318856 -0.191461 -0.312741 0.120777 0.291203 0.247365 0.256959 0.363325 0.384634 0.00000 6.63545214e-01 5.10414650e-02 2.21162925e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6866 0.1297 0.0562 1.6925 -78.4530 -67.0242 -80.4997 -10.1925 -0.4146 0.1934 -3.1273 8.3014 -5.1741 -10.1925 -0.4146 0.1934 -188.7694 -31.2156 1.3758 -49.6456 32.7977 2.5850 -70.4819 -3.2270 -0.2166 2.0933 -3081.9957 -502.7202 -102.7062 -144.0446 -33.8181 -24.1080 -4.0432 -38.5704 -11.0817 -666.0947 -602.4006 -131.6157 -7.2103 -13.1924 -2.8277 0 -506.2375165 5.386E-9 1.105E-4 -2.3251051,6.1719143,-3.8468092,-7.5778812,-0.3082519,0.1437959 C01 [X(C7H5I1O3)] 0.6635452 0.0510415 0.0221163 @ 0.000077851 -0.000036056 0.000017849 -0.000123636 -0.000077458 -0.000034969 0.000065256 -0.000280125 -0.000058039 -0.000060756 0.000014506 -0.000047253 0.000033719 0.000035492 -0.000062198 0.000255245 0.000118824 0.000011935 -0.000005600 -0.000030784 0.000001492 0.000051288 -0.000177854 0.000015110 0.000174813 0.000020836 0.000000560 -0.000377831 0.000114011 0.000000417 -0.000136007 0.000328207 0.000152126 -0.000012285 -0.000010838 -0.000011360 -0.000008476 0.000019849 0.000003141 0.000022435 -0.000035074 0.000002885 0.000038598 -0.000037727 0.000007486 0.000005385 0.000034191 0.000000819 258.97756999999996 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000072874 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5IO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.97756999999996 0 1 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27625.inp" -scrdir="/scratch/" chk=000072874-Freq.chk nprocshared=8 mem=31GB #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 000072874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000379 0.000112 0.018910 0.003878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.7141084010 121 279 121 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.97756999999996 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; 0.000000 5.519881 0.000000 7.085885 4.293158 0.000000 7.332751 2.763199 2.319391 0.000000 4.988910 2.431697 2.393632 2.466135 0.000000 4.432354 1.390537 3.741647 3.029877 1.428666 0.000000 4.421139 3.713951 2.705872 3.705428 1.421605 2.443084 0.000000 3.087521 2.441631 4.858679 4.444952 2.470478 1.420721 2.811329 0.000000 3.103294 4.236796 4.110309 4.932543 2.478358 2.846269 1.407107 2.457265 0.000000 2.149124 3.719991 4.991749 5.209885 2.839831 2.446336 2.422577 1.406281 1.413938 0.000000 6.474068 2.895584 1.418162 1.251041 1.485458 2.549443 2.517310 3.844548 3.825556 4.324944 0.000000 5.271762 4.585964 2.278818 3.942848 2.159489 3.425330 1.092560 3.903820 2.168767 3.417757 2.692169 0.000000 3.148104 2.681633 5.851302 5.137142 3.460787 2.181957 3.907263 1.095934 3.449922 2.177735 4.728090 4.999748 0.000000 3.182980 5.329207 4.717925 5.865964 3.464398 3.938691 2.176072 3.449699 1.092437 2.188368 4.693094 2.505766 4.356052 0.000000 5.386760 0.991393 5.268996 3.718521 3.268784 1.975352 4.417818 2.485343 4.686166 3.883731 3.880885 5.375839 2.293294 5.762487 0.000000 8.057236 4.808436 0.994310 2.359625 3.244063 4.489872 3.697074 5.708771 5.102849 5.946134 1.963837 3.238769 6.652000 5.704166 5.799794 0.000000 C7H5IO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.97756999999996 AuxInfo=1/0/N:9,7,8,10,5,6,11,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16IOOO1C3C3C3C3C3C3C3HHHHH/rB:;;;;s2s5;s5;s6;s7;s1s8s9;s3s4s5;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;;;; 2.1878873 0.2586317 0.2312912 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= 2850 NPrTT= 14596 LenC2= 2756 LenP2D= 10009. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 6.18D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 120 120 120 120 120 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -506.027897037488 -505.900880741946 0.127016295542 -506.118927692558 -0.218046950612 -506.113059010336 0.005868682222 -506.214430927183 -0.101371916847 -506.235647723769 -0.021216796585 -506.237084344940 -0.001436621171 -506.237500600756 -0.000416255817 -506.237518490543 -0.000017889787 -506.237524165809 -0.000005675266 -506.237524249484 -0.000000083674 -506.237524279935 -0.000000030452 -506.237524282298 -0.000000002362 -506.237524282651 -0.000000000353 -506.237524282649 0.000000000002 -506.237524282656 -0.000000000007 -506.237524283 16 4.959858904597e+02 -2.259114639371e+03 7.171771162273e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=28273012. IVT= 64395 IEndB= 64395 NGot= 4160749568 MDV= 4133441903 LenX= 4133441903 LenY= 4133426821 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749283 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=28262318. 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= 7381 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. 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 50 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 4.54D+02 1.29D+01. AX will form 50 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 9.77D+01 2.57D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 1.10D+00 2.20D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 1.62D-03 6.67D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 3.78D-07 6.97D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 2.95D-11 6.24D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 2.34D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 252 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.440 -0.164 105.615 -0.033 -0.002 37.110 353.463 -18.811 235.506 -0.129 0.088 52.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.500S Wed Jun 7 11:50:59 2017 -18.81743 -18.80664 -18.76380 -10.03987 -10.00566 -9.98004 -9.94592 -9.94098 -9.93552 -9.93209 -1.01300 -1.00050 -0.93181 -0.81161 -0.73418 -0.70374 -0.66054 -0.60806 -0.58815 -0.54789 -0.51194 -0.48455 -0.44635 -0.42033 -0.41645 -0.40702 -0.40051 -0.37341 -0.36133 -0.34812 -0.33441 -0.32777 -0.32023 -0.27538 -0.27244 -0.25083 -0.23638 -0.22804 -0.22411 -0.09844 -0.08284 -0.05710 -0.01300 0.00951 0.03132 0.04067 0.04148 0.04626 0.08963 0.09402 0.13553 0.13990 0.15184 0.15461 0.17841 0.18545 0.22629 0.24459 0.24982 0.25558 0.27136 0.29340 0.31147 0.32835 0.33369 0.34770 0.35458 0.37160 0.37389 0.38201 0.39114 0.40331 0.41164 0.41920 0.44585 0.45323 0.47667 0.48869 0.49874 0.53799 0.59541 0.60306 0.61973 0.62818 0.65233 0.67676 0.69543 0.70020 0.75538 0.77637 0.78906 0.79599 0.82425 0.85417 0.87614 0.92284 0.93655 0.96316 0.99200 1.02624 1.04384 1.10556 1.11482 1.16595 1.22293 1.28149 1.41716 1.58251 1.70762 1.72048 12.87631 22.22336 22.46693 22.53813 22.55127 22.64357 22.65574 22.74602 41.45812 41.49764 41.54582 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O O C C C C C C C H H H H H 0.127185 -0.378830 -0.456611 -0.214767 0.143849 0.208907 -0.270926 -0.318822 -0.191482 -0.312759 0.120776 0.291201 0.247356 0.256961 0.363327 0.384634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O O C C C C C C C 0.127185 -0.015503 -0.071977 -0.214767 0.143849 0.208907 0.020275 -0.071466 0.065479 -0.312759 0.120776 0.00000 6.64354020e-01 -4.49945229e-02 -2.77805359e-03 1.93440011e+02 -1.63606871e-01 1.05614716e+02 -3.34766597e-02 -1.77315841e-03 3.71096292e+01 -11.2851 -7.0642 -0.0005 0.0004 0.0005 5.1347 34.9697 65.0135 136.0326 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 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 34.9658 65.0107 136.0307 177.2666 196.4946 235.3942 255.9813 354.2490 400.7920 417.0721 434.1820 509.7309 557.4193 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