Gaussian 09 GINC-KIMIK2028 CBGUSER 000174666 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.97816999999992 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16325.inp" -scrdir="/scratch/" chk=000174666.chk nprocshared=4 mem=7500MB #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 000174666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 23 10 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 2.1381 1.3588 0.981 1.223 1.5305 1.5291 1.0968 1.0968 1.5328 1.0966 1.0967 1.5278 1.0972 1.0972 1.5296 1.0977 1.0974 1.5114 1.0955 1.0957 1.0959 1.096 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 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 1 7 7 21 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 23 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 7 21 22 21 22 22 3 8 8 111.8684 111.3311 109.6319 109.5012 109.6628 109.4603 107.1597 111.1868 109.7306 109.6813 109.5652 109.3645 107.2263 111.3511 109.7512 109.6234 109.7287 109.5964 106.677 113.2559 108.8019 109.2183 109.4087 109.4161 106.5166 111.9363 109.8427 109.7865 108.1669 107.9858 109.0545 112.4436 109.2699 108.7868 109.6038 109.6 106.9826 123.0965 111.4142 125.4892 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|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 23 23 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 3 8 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 3 0.0033 179.9727 178.012 -60.6172 56.9264 -60.4662 60.9046 178.4482 56.8328 178.2035 -64.2529 -178.681 59.6198 -57.2353 59.8152 -61.884 -178.7391 -57.478 -179.1771 63.9677 -179.4638 -57.5667 58.3285 59.0687 -179.0341 -63.139 -58.1925 63.7046 179.5998 178.4165 -61.4067 58.5055 -59.8712 60.3055 -179.7822 56.9551 177.1319 -62.9559 176.478 -61.7763 55.3496 54.9208 176.6666 -66.2076 -61.4247 60.3211 177.4469 -179.019 0.9495 59.8307 -120.2008 -58.0595 121.909 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|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-06 125 138 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 23 23 23 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= 17812 LenC2= 3405 LenP2D= 11671. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.04D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00361 0.00371 0.00382 0.00396 0.00615 0.00982 0.02237 0.03532 0.03544 0.03575 0.03687 0.03982 0.04168 0.04829 0.04840 0.04871 0.04898 0.05297 0.05439 0.08031 0.08279 0.08281 0.08344 0.09599 0.11550 0.11999 0.12160 0.12167 0.12207 0.12935 0.15909 0.16004 0.16127 0.21789 0.21877 0.21893 0.21903 0.22139 0.23201 0.24601 0.26281 0.28817 0.29386 0.29437 0.29581 0.30608 0.32454 0.33948 0.33955 0.33993 0.34009 0.34035 0.34042 0.34053 0.34092 0.34133 0.34140 0.34175 0.34576 0.48212 0.51319 0.92898 RFO step: Lambda=-5.14949952D-06. 1 2 3 0.00295692 0.00000718 0.00000000 0.00000461 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 4.20775 2.65462 1.88286 2.36495 2.92299 2.91849 2.09793 2.09784 2.93116 2.09704 2.09697 2.91079 2.09192 2.09182 2.89521 2.09154 2.09180 2.86643 2.09429 2.09394 2.08116 2.08118 1.90522 1.96534 1.90575 1.90595 1.91339 1.91345 1.85678 1.96026 1.90699 1.90706 1.91420 1.91391 1.85861 1.95592 1.91880 1.91925 1.90842 1.90851 1.84991 1.93605 1.91404 1.91415 1.91646 1.91631 1.86552 1.97425 1.94061 1.94164 1.88020 1.88127 1.83942 1.95804 1.81843 1.81914 1.96741 1.96767 1.92202 2.12453 1.93730 2.22136 0.00089 -3.14094 3.14108 -1.01394 1.01321 -1.01244 1.11572 -3.14031 1.01120 3.13937 -1.11666 3.13940 1.01322 -1.01718 1.01406 -1.11212 3.14067 -1.01815 3.13885 1.10845 3.13732 -1.02601 1.01756 1.01325 3.13311 -1.10650 -1.02191 1.09794 3.14152 3.13978 -1.02511 1.01934 -1.01129 1.10700 -3.13174 1.00704 3.12533 -1.11340 -3.14016 -1.09385 1.09563 1.02459 3.07090 -1.02281 -1.02167 1.02464 -3.06907 -3.13360 0.00775 0.99757 -2.14427 -0.97950 2.16184 -0.00007 0.00032 -0.00041 -0.00159 -0.00024 -0.00013 -0.00019 -0.00016 0.00008 -0.00018 -0.00017 -0.00010 -0.00011 -0.00007 -0.00018 -0.00007 -0.00016 -0.00039 -0.00014 -0.00012 -0.00008 -0.00009 -0.00016 -0.00014 0.00005 0.00004 0.00004 0.00004 -0.00001 -0.00015 0.00007 0.00005 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00015 -0.00010 -0.00012 0.00001 0.00004 0.00002 0.00001 -0.00007 -0.00008 0.00004 0.00002 0.00009 -0.00015 -0.00004 -0.00008 0.00016 0.00016 -0.00009 0.00021 -0.00023 0.00003 -0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00005 0.00002 0.00002 -0.00002 0.00005 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00006 -0.00004 0.00002 0.00007 -0.00004 0.00001 0.00005 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00006 0.00008 0.00000 -0.00004 0.00010 -0.00005 -0.00009 0.00005 -0.00001 0.00002 0.00004 0.00007 -0.00009 -0.00006 0.00211 0.00071 0.00009 -0.00018 -0.00011 -0.00020 -0.00012 -0.00013 0.00010 -0.00014 -0.00014 -0.00021 -0.00011 -0.00010 -0.00053 -0.00020 -0.00021 -0.00048 -0.00003 -0.00004 -0.00029 -0.00031 -0.00048 0.00012 0.00001 -0.00006 0.00003 -0.00006 -0.00004 0.00018 0.00002 -0.00004 -0.00009 -0.00010 0.00002 0.00020 0.00001 -0.00006 -0.00001 -0.00010 -0.00004 0.00001 -0.00010 -0.00010 -0.00012 0.00017 0.00015 0.00033 0.00006 0.00003 -0.00006 -0.00010 -0.00031 -0.00017 -0.00064 -0.00077 0.00039 0.00037 0.00067 -0.00066 0.00031 0.00035 0.00003 -0.00006 0.00050 0.00053 0.00054 0.00063 0.00066 0.00067 0.00055 0.00057 0.00058 -0.00023 -0.00036 -0.00027 -0.00035 -0.00047 -0.00039 -0.00027 -0.00040 -0.00031 0.00033 0.00011 0.00017 0.00024 0.00002 0.00008 0.00033 0.00011 0.00017 0.00054 0.00075 0.00041 0.00068 0.00088 0.00055 0.00056 0.00077 0.00043 0.00091 0.00024 0.00175 0.00111 0.00045 0.00195 0.00090 0.00024 0.00175 -0.00013 -0.00023 -0.00039 -0.00049 0.00006 -0.00004 -0.00097 0.00053 -0.00081 -0.00158 -0.00068 -0.00021 -0.00045 -0.00038 0.00041 -0.00043 -0.00037 -0.00011 -0.00023 -0.00012 -0.00030 -0.00007 -0.00033 -0.00101 -0.00035 -0.00027 -0.00006 -0.00010 -0.00085 -0.00072 0.00019 0.00006 0.00017 0.00013 0.00022 -0.00086 0.00037 0.00034 -0.00027 0.00000 0.00048 -0.00011 0.00001 -0.00042 0.00032 0.00028 -0.00008 0.00076 -0.00086 -0.00106 0.00068 0.00077 -0.00033 -0.00022 -0.00059 -0.00087 0.00052 0.00008 0.00123 -0.00101 -0.00071 -0.00123 0.00133 0.00113 0.00015 0.00116 -0.00116 0.00000 -0.00172 0.00163 0.00003 -0.00063 0.00035 -0.00011 -0.00076 0.00022 0.00029 -0.00036 0.00062 0.00154 0.00120 0.00154 0.00167 0.00133 0.00166 0.00123 0.00089 0.00122 0.00305 0.00382 0.00230 0.00335 0.00412 0.00260 0.00292 0.00369 0.00217 0.00122 0.00131 0.00192 0.00138 0.00147 0.00208 0.00162 0.00171 0.00232 -0.00114 -0.00184 0.00036 -0.00101 -0.00170 0.00049 -0.00146 -0.00216 0.00004 -0.00258 0.00100 -0.00206 0.00152 -0.00378 -0.00020 0.00114 0.00124 -0.00072 -0.00176 -0.00079 -0.00040 -0.00057 -0.00051 0.00051 -0.00057 -0.00052 -0.00032 -0.00034 -0.00022 -0.00083 -0.00027 -0.00055 -0.00149 -0.00038 -0.00031 -0.00035 -0.00041 -0.00133 -0.00059 0.00020 -0.00001 0.00020 0.00007 0.00018 -0.00068 0.00039 0.00030 -0.00035 -0.00010 0.00050 0.00010 0.00001 -0.00048 0.00031 0.00017 -0.00012 0.00077 -0.00097 -0.00116 0.00055 0.00094 -0.00018 0.00011 -0.00053 -0.00084 0.00046 -0.00002 0.00092 -0.00117 -0.00135 -0.00200 0.00171 0.00150 0.00080 0.00049 -0.00085 0.00035 -0.00169 0.00157 0.00053 -0.00009 0.00089 0.00052 -0.00010 0.00089 0.00084 0.00021 0.00120 0.00131 0.00084 0.00126 0.00132 0.00085 0.00128 0.00096 0.00049 0.00091 0.00338 0.00393 0.00248 0.00359 0.00414 0.00269 0.00325 0.00380 0.00234 0.00176 0.00205 0.00233 0.00206 0.00235 0.00263 0.00218 0.00248 0.00275 -0.00023 -0.00160 0.00211 0.00011 -0.00126 0.00245 -0.00056 -0.00192 0.00179 -0.00271 0.00077 -0.00245 0.00104 -0.00372 -0.00024 4.20889 2.65586 1.88214 2.36319 2.92221 2.91808 2.09736 2.09734 2.93166 2.09647 2.09645 2.91047 2.09158 2.09160 2.89438 2.09127 2.09125 2.86494 2.09391 2.09363 2.08081 2.08077 1.90390 1.96474 1.90595 1.90594 1.91359 1.91352 1.85695 1.95959 1.90738 1.90736 1.91385 1.91382 1.85911 1.95601 1.91881 1.91877 1.90873 1.90868 1.84978 1.93682 1.91307 1.91300 1.91701 1.91725 1.86534 1.97436 1.94009 1.94080 1.88066 1.88124 1.84034 1.95687 1.81708 1.81714 1.96912 1.96916 1.92282 2.12502 1.93645 2.22171 -0.00080 -3.13936 -3.14158 -1.01403 1.01411 -1.01192 1.11562 -3.13942 1.01204 3.13958 -1.11546 3.14071 1.01406 -1.01592 1.01539 -1.11127 -3.14124 -1.01720 3.13934 1.10936 3.14070 -1.02208 1.02004 1.01684 3.13725 -1.10381 -1.01867 1.10174 -3.13932 3.14154 -1.02306 1.02167 -1.00923 1.10935 -3.12910 1.00923 3.12781 -1.11065 -3.14039 -1.09545 1.09774 1.02470 3.06964 -1.02036 -1.02223 1.02271 -3.06728 -3.13631 0.00852 0.99513 -2.14323 -0.98322 2.16160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001593 0.000180 0.009754 0.002958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.754519e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 23 10 5 6 11 12 7 13 14 8 15 16 9 17 18 10 19 20 21 22 2.2266 1.4048 0.9964 1.2515 1.5468 1.5444 1.1102 1.1101 1.5511 1.1097 1.1097 1.5403 1.107 1.1069 1.5321 1.1068 1.1069 1.5168 1.1083 1.1081 1.1013 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 1 1 1 7 7 21 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 23 23 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 19 19 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 3 8 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 21 22 1 21 22 1 21 22 2 3 2 3 2 0.051 -179.9623 -180.0296 -58.0945 58.0529 -58.0088 63.9262 -179.9263 57.9374 179.8725 -63.9801 179.8745 58.053 -58.2801 58.1014 -63.72 -180.0531 -58.3358 179.8428 63.5097 179.755 -58.7862 58.3021 58.0552 179.5141 -63.3977 -58.5513 62.9075 -180.0042 179.8962 -58.7346 58.4038 -57.9429 63.4264 -179.4352 57.6992 179.0684 -63.7932 -179.9179 -62.6729 62.7749 58.7046 175.9496 -58.6025 -58.5377 58.7073 -175.8448 -179.5418 0.444 57.1567 -122.8576 -56.1212 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.465935 0.000000 9.701050 2.270920 0.000000 5.580804 4.896531 4.340032 0.000000 4.489176 6.211018 5.221500 1.530485 0.000000 6.945461 3.720304 2.823811 1.529086 2.526469 0.000000 3.067338 7.422082 6.672681 2.527328 1.532762 3.887549 0.000000 8.097578 2.372812 2.434390 2.524522 3.885036 1.527762 5.051179 0.000000 2.138146 8.746696 7.739078 3.906065 2.557434 5.083245 1.529606 6.396037 0.000000 9.425616 1.358812 1.223023 3.873359 5.044542 2.518627 6.363432 1.511371 7.600166 0.000000 5.678972 5.048137 4.779956 1.096831 2.161808 2.160974 2.769680 2.763621 4.199408 4.175572 0.000000 5.600287 5.004322 4.754403 1.096820 2.160130 2.158380 2.738626 2.741893 4.171825 4.143290 1.765198 0.000000 4.821355 6.422370 5.222516 2.162927 1.096642 2.772724 2.162816 4.193766 2.796359 5.197008 2.499008 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3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03422 0.95718 0.81612 0.96669 1.06114 0.46140 0.70413 0.84808 0.03054 0.03107 0.03900 1.13229 0.85943 0.95212 0.86750 1.00310 1.20790 1.26668 0.18562 0.41282 0.50868 1.13248 0.85921 0.97517 0.83888 1.31180 1.07300 1.01486 0.44109 0.20288 0.36685 1.17426 0.81421 0.72494 0.60723 0.86533 0.88533 0.92531 0.04351 0.13263 0.19537 1.17427 0.81421 0.72615 0.60583 0.85856 0.88782 0.92795 0.04532 0.13792 0.20372 1.17425 0.81424 0.72431 0.60646 0.85404 0.88811 0.93753 0.04418 0.10507 0.23514 1.17428 0.81420 0.72672 0.59334 0.84486 0.88841 0.93802 0.00363 0.13058 0.18914 1.17420 0.81417 0.72854 0.62095 0.85680 0.90925 0.94056 0.07477 0.15018 0.22935 1.17437 0.81420 0.71609 0.85442 0.77773 0.88636 0.96138 0.10586 0.19397 0.33399 1.17461 0.81395 0.80959 0.20933 0.88001 0.85959 0.71594 0.10826 0.08878 0.18336 0.51860 0.28109 0.51857 0.28468 0.51812 0.27693 0.51806 0.27875 0.51641 0.26063 0.51621 0.26219 0.51628 0.25545 0.51661 0.25444 0.51157 0.23632 0.51158 0.23753 0.51263 0.20177 0.51265 0.20184 0.47831 0.14394 -2.1504 0.7216 0.1646 2.2742 -87.9435 -81.1636 -74.8441 -6.9424 0.7014 -0.2188 -6.6264 0.1535 6.4729 -6.9424 0.7014 -0.2188 -468.3403 -18.5567 6.0048 -68.4966 3.1323 1.2557 -100.0070 -7.7305 1.9070 -0.4083 -7301.9855 -319.4100 -134.9669 -63.5226 50.1333 -107.6948 1.8529 36.8033 2.7305 -1346.8431 -1265.8950 -67.7753 -8.5749 8.8613 -38.2917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.671158 0.000000 9.927857 2.321320 0.000000 5.709528 4.966915 4.441042 0.000000 4.570683 6.315687 5.358967 1.546781 0.000000 7.085242 3.785893 2.910114 1.544396 2.571799 0.000000 3.143529 7.539865 6.829146 2.573012 1.551102 3.953857 0.000000 8.264463 2.408596 2.483221 2.558339 3.941948 1.540323 5.131317 0.000000 2.226646 8.839070 7.853007 3.924720 2.539842 5.111624 1.532078 6.445566 0.000000 9.603361 1.404762 1.251479 3.919810 5.122655 2.551073 6.460443 1.516847 7.662477 0.000000 5.772461 5.092194 4.870312 1.110175 2.180367 2.183939 2.795995 2.789914 4.212939 4.208134 0.000000 5.774837 5.089709 4.871874 1.110130 2.180480 2.183948 2.795586 2.791808 4.215328 4.208363 1.777699 0.000000 4.869530 6.501563 5.322148 2.180937 1.109705 2.798924 2.190075 4.230486 2.769099 5.245107 2.533700 3.095524 0.000000 4.872657 6.499484 5.323157 2.180964 1.109669 2.798646 2.189840 4.231642 2.772810 5.245048 3.095468 2.534254 1.778174 0.000000 7.288358 4.084558 2.835541 2.185551 2.807483 1.106995 4.252276 2.174324 5.235697 2.784422 2.545400 3.101432 2.577789 3.127784 0.000000 7.292004 4.078836 2.837112 2.185844 2.809646 1.106943 4.253554 2.174345 5.239842 2.782590 3.101629 2.544378 3.131368 2.579878 1.768035 0.000000 3.264353 7.625221 7.117971 2.809388 2.187791 4.248056 1.106794 5.256376 2.172861 6.642443 3.130974 2.574934 3.103754 2.542045 4.790100 4.449656 0.000000 3.262626 7.623113 7.115541 2.805718 2.187979 4.245986 1.106932 5.251602 2.172857 6.639517 2.571279 3.124252 2.545743 3.103771 4.449333 4.789435 1.778213 0.000000 8.340263 2.625137 3.173417 2.817263 4.260141 2.198826 5.278028 1.108251 6.656401 2.133720 2.591506 3.141811 4.451865 4.793248 2.553047 3.105159 5.464387 5.162750 0.000000 8.341134 2.618065 3.178886 2.815505 4.260618 2.199428 5.276962 1.108067 6.658255 2.134387 3.135286 2.591770 4.792594 4.455963 3.105538 2.556278 5.166661 5.455117 1.762918 0.000000 2.715320 9.047356 7.913542 4.278989 2.843838 5.307458 2.205382 6.697625 1.101305 7.823796 4.457937 4.807454 2.620818 3.179224 5.198526 5.502035 3.109206 2.541197 6.845031 7.076722 0.000000 2.715950 9.050336 7.917262 4.282374 2.844881 5.310426 2.205573 6.702537 1.101315 7.827618 4.808362 4.465314 3.174625 2.625944 5.498826 5.205772 2.540832 3.109338 7.079741 6.854348 1.805644 0.000000 11.521057 0.996369 2.393086 5.813273 7.082191 4.514378 8.379135 3.276282 9.620564 1.971022 5.984480 5.982126 7.196402 7.194240 4.686625 4.681237 8.500208 8.498620 3.540003 3.535514 9.783063 9.785737 0.000000 5.6604922 0.1219765 0.1199456 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= 124 124 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 17812 LenC2= 3388 LenP2D= 11586. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.08D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -435.597796441595 -435.584163488006 0.013632953589 -435.794518127764 -0.210354639758 -435.657737019213 0.136781108551 -435.851183153748 -0.193446134535 -435.879367368179 -0.028184214432 -435.879917922188 -0.000550554009 -435.879986275520 -0.000068353332 -435.879991245119 -0.000004969599 -435.879991347310 -0.000000102191 -435.879991389269 -0.000000041958 -435.879991389881 -0.000000000613 -435.879991390000 -0.000000000118 -435.879991390015 -0.000000000016 -435.879991390 14 4.263083403879e+02 -1.974700208969e+03 6.312712504249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 983040000 MDV= 949935238 LenX= 949935238 LenY= 949918668 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.46050853e-01 2.83884498e-01 6.47590085e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015139157 0.006111277 -0.000545741 -0.014461251 0.027661307 -0.000096072 -0.007884909 -0.044200195 -0.001239689 -0.001546017 -0.006389530 -0.000131289 0.005130598 0.002796404 0.000601960 -0.000128239 0.002370894 0.000116932 0.004245139 0.004342632 -0.000668913 -0.000246970 -0.007975839 -0.000390059 -0.023543224 -0.011259129 0.001401556 0.024755419 0.019537297 0.001808682 0.000974838 0.005237710 0.005949814 0.001105178 0.005535716 -0.005798646 -0.001301459 -0.005588194 0.005739494 -0.001434291 -0.005293796 -0.005894260 -0.000931086 -0.004413242 0.003908595 -0.000743026 -0.004207527 -0.004121114 0.000471988 0.004239064 -0.004862556 0.000760170 0.004403595 0.004958970 -0.001052047 0.007793160 0.003174704 -0.000740962 0.007966026 -0.002690505 0.006178290 -0.000794452 0.005199441 0.005283513 -0.001062495 -0.005860263 -0.010030810 -0.006810685 -0.000561042 0.044200195 0.009294523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -435.887216720785 -435.887420561728 -0.000203840943 -435.887395108736 0.000025452992 -435.887428388328 -0.000033279593 -435.887429929440 -0.000001541112 -435.887430095199 -0.000000165759 -435.887430108958 -0.000000013759 -435.887430109485 -0.000000000527 -435.887430109494 -0.000000000008 -435.887430109501 -0.000000000007 -435.887430110 10 4.257526125350e+02 -1.959411581848e+03 6.239474457681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153275. IVT= 68507 IEndB= 68507 NGot= 983040000 MDV= 949935238 LenX= 949935238 LenY= 949918668 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= 8128 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 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 V -18.814681 -18.772621 -10.043619 -9.947729 -9.924173 -9.912503 -9.907810 -9.905704 -9.905595 -1.020569 -0.940423 -0.751450 -0.729383 -0.685203 -0.636803 -0.594706 -0.554926 -0.534876 -0.525652 -0.450037 -0.449390 -0.434557 -0.416242 -0.401500 -0.386954 -0.379080 -0.365944 -0.344557 -0.340816 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03600 0.95315 0.79598 0.97565 1.05842 0.46643 0.73802 0.86013 0.02891 0.03366 0.04226 1.13238 0.85936 0.95493 0.89022 0.99077 1.18425 1.26691 0.20489 0.41462 0.51786 1.13255 0.85916 0.97824 0.85366 1.30407 1.05666 1.01206 0.44503 0.21603 0.37428 1.17430 0.81423 0.72342 0.62370 0.85518 0.87893 0.91884 0.04383 0.13522 0.19363 1.17431 0.81423 0.72453 0.62322 0.84734 0.88094 0.92173 0.04480 0.13899 0.20047 1.17428 0.81426 0.72331 0.62034 0.84523 0.88293 0.93364 0.04717 0.10888 0.22247 1.17431 0.81423 0.72644 0.60772 0.83760 0.88359 0.93609 0.01143 0.12445 0.18006 1.17424 0.81419 0.72685 0.63655 0.84946 0.90368 0.93554 0.06761 0.15014 0.22854 1.17448 0.81418 0.72438 0.83490 0.74587 0.87184 0.95986 0.13640 0.19682 0.32915 1.17473 0.81393 0.81095 0.24724 0.86753 0.84122 0.69911 0.10654 0.07460 0.19038 0.51312 0.29217 0.51314 0.29196 0.51271 0.28703 0.51273 0.28676 0.51188 0.26950 0.51191 0.26953 0.51171 0.26228 0.51165 0.26249 0.50566 0.24127 0.50573 0.24107 0.51020 0.20229 0.51020 0.20233 0.47283 0.15012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O C C C C C C C H H H H H H H H H H H H H 0.011394 -0.416176 -0.231743 -0.361291 -0.370577 -0.372519 -0.295923 -0.486788 -0.787876 0.173765 0.194712 0.194902 0.200262 0.200505 0.218620 0.218554 0.226010 0.225862 0.253071 0.253199 0.287508 0.287477 0.377052 0.00000 -8.22744088e-01 2.59756061e-01 -2.53805886e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0912 0.6602 -0.0065 2.1930 -92.5871 -81.2900 -75.1965 -7.3271 -0.2073 -0.0618 -9.5625 1.7345 7.8280 -7.3271 -0.2073 -0.0618 -483.8005 -15.4730 -7.1838 -70.0767 1.1534 -3.7550 -101.1750 -6.9820 -2.3494 0.1273 -7775.3348 -322.4367 -134.1052 -64.4180 -30.2632 -97.0264 -2.0783 -27.3313 -1.6901 -1410.7698 -1321.3033 -67.6274 -0.4964 -8.5392 -34.5507 0 -435.8874301 6.55E-9 3.407E-4 -7.1094967,1.2895582,5.8199385,-5.4475355,-0.1541446,-0.0459746 C01 [X(C7H13I1O2)] -0.8227441 0.2597561 -0.0025381 @ -0.000071975 -0.000017426 -0.000023641 -0.000487865 0.000244845 0.000031884 0.000318505 0.001563002 0.000040744 0.000163457 0.000214189 0.000009564 -0.000484893 -0.000237327 -0.000019657 -0.000009834 -0.000039132 0.000054326 0.000551027 0.000078237 0.000073101 -0.000444888 0.000216087 0.000089595 -0.000440813 -0.000092012 0.000003994 0.000180951 -0.001860528 -0.000107804 -0.000008631 -0.000121151 -0.000142320 -0.000010441 -0.000110273 0.000122074 0.000052062 0.000153119 -0.000110584 0.000043657 0.000111055 0.000122804 0.000017878 0.000054306 -0.000093635 0.000056803 0.000046627 0.000052413 -0.000106075 -0.000017292 0.000072458 -0.000126272 -0.000090096 -0.000125508 0.000069062 -0.000159401 -0.000056348 0.000050361 -0.000192640 -0.000003892 0.000136331 0.000049227 -0.000064239 0.000158281 0.000072280 0.000072088 0.000393313 0.000134304 0.000002583 242.97816999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000174666 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13IO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.97816999999992 0 1 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16701.inp" -scrdir="/scratch/" chk=000174666-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 000174666 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.001861 0.000336 0.013919 0.005460 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.129291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.8241116358 127 287 127 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.671158 0.000000 9.927857 2.321319 0.000000 5.709528 4.966915 4.441042 0.000000 4.570684 6.315687 5.358967 1.546781 0.000000 7.085242 3.785893 2.910114 1.544397 2.571799 0.000000 3.143530 7.539865 6.829146 2.573012 1.551102 3.953857 0.000000 8.264464 2.408595 2.483220 2.558340 3.941948 1.540323 5.131317 0.000000 2.226647 8.839069 7.853007 3.924719 2.539842 5.111624 1.532078 6.445566 0.000000 9.603361 1.404763 1.251478 3.919810 5.122655 2.551073 6.460442 1.516846 7.662476 0.000000 5.772461 5.092194 4.870311 1.110175 2.180367 2.183938 2.795995 2.789915 4.212939 4.208133 0.000000 5.774838 5.089709 4.871874 1.110129 2.180479 2.183948 2.795585 2.791809 4.215328 4.208363 1.777699 0.000000 4.869531 6.501563 5.322148 2.180937 1.109705 2.798924 2.190076 4.230486 2.769099 5.245106 2.533700 3.095524 0.000000 4.872657 6.499484 5.323157 2.180965 1.109669 2.798647 2.189840 4.231643 2.772809 5.245048 3.095468 2.534255 1.778174 0.000000 7.288358 4.084558 2.835541 2.185552 2.807483 1.106996 4.252276 2.174324 5.235696 2.784422 2.545400 3.101432 2.577788 3.127785 0.000000 7.292004 4.078835 2.837112 2.185844 2.809646 1.106943 4.253554 2.174345 5.239841 2.782589 3.101628 2.544378 3.131368 2.579879 1.768035 0.000000 3.264353 7.625221 7.117972 2.809388 2.187791 4.248057 1.106794 5.256377 2.172861 6.642443 3.130975 2.574935 3.103755 2.542045 4.790101 4.449657 0.000000 3.262626 7.623113 7.115541 2.805718 2.187979 4.245986 1.106933 5.251603 2.172857 6.639517 2.571280 3.124252 2.545744 3.103771 4.449333 4.789435 1.778212 0.000000 8.340264 2.625137 3.173416 2.817262 4.260141 2.198826 5.278028 1.108251 6.656401 2.133720 2.591506 3.141811 4.451864 4.793248 2.553046 3.105158 5.464387 5.162751 0.000000 8.341134 2.618065 3.178886 2.815505 4.260618 2.199427 5.276962 1.108067 6.658254 2.134387 3.135286 2.591770 4.792594 4.455963 3.105538 2.556277 5.166661 5.455117 1.762917 0.000000 2.715320 9.047356 7.913543 4.278989 2.843839 5.307459 2.205382 6.697626 1.101305 7.823796 4.457938 4.807454 2.620818 3.179224 5.198526 5.502035 3.109206 2.541197 6.845031 7.076722 0.000000 2.715950 9.050336 7.917262 4.282374 2.844881 5.310426 2.205573 6.702538 1.101315 7.827618 4.808362 4.465314 3.174625 2.625944 5.498826 5.205772 2.540833 3.109338 7.079741 6.854348 1.805644 0.000000 11.521057 0.996368 2.393085 5.813273 7.082190 4.514378 8.379135 3.276281 9.620564 1.971022 5.984480 5.982125 7.196401 7.194240 4.686625 4.681236 8.500208 8.498620 3.540003 3.535514 9.783063 9.785737 0.000000 C7H13IO2 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 0 0 0 0 242.97816999999992 AuxInfo=1/0/N:4,5,6,7,8,9,10,1,2,3/CRV:7.3,10.1/rA:23IOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s2s3s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 5.6604930 0.1219765 0.1199456 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= 17812 LenC2= 3388 LenP2D= 11586. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 2.08D-03 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 124 124 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -435.619421385636 -435.578407830237 0.041013555399 -435.788370309731 -0.209962479494 -435.598599481818 0.189770827913 -435.864629527333 -0.266030045516 -435.886476614688 -0.021847087354 -435.887346091768 -0.000869477080 -435.887415906010 -0.000069814243 -435.887422500487 -0.000006594477 -435.887422702632 -0.000000202145 -435.887422747425 -0.000000044793 -435.887422748335 -0.000000000910 -435.887422748430 -0.000000000095 -435.887422748439 -0.000000000008 -435.887422748 14 4.257526484072e+02 -1.959411701111e+03 6.239475183192e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153487. IVT= 68719 IEndB= 68719 NGot= 939524096 MDV= 906419122 LenX= 906419122 LenY= 906402552 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523735 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=34091684. 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= 8128 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.77D-15 1.39D-09 XBig12= 1.67D+02 8.64D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.77D-15 1.39D-09 XBig12= 7.13D+01 2.94D+00. 69 vectors produced by pass 2 Test12= 4.77D-15 1.39D-09 XBig12= 1.71D-01 6.95D-02. 68 vectors produced by pass 3 Test12= 4.77D-15 1.39D-09 XBig12= 1.50D-04 1.70D-03. 32 vectors produced by pass 4 Test12= 4.77D-15 1.39D-09 XBig12= 1.08D-08 1.96D-05. 5 vectors produced by pass 5 Test12= 4.77D-15 1.39D-09 XBig12= 8.78D-13 1.43D-07. 1 vectors produced by pass 6 Test12= 4.77D-15 1.39D-09 XBig12= 2.04D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.635 -11.169 87.257 -0.079 0.005 64.779 212.454 -28.589 167.319 -0.166 -0.038 108.113 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.600S 2017-09-22T19:10:19.000+02:00 -18.81468 -18.77262 -10.04362 -9.94773 -9.92417 -9.91250 -9.90781 -9.90570 -9.90559 -1.02057 -0.94042 -0.75145 -0.72938 -0.68520 -0.63680 -0.59470 -0.55493 -0.53488 -0.52565 -0.45004 -0.44939 -0.43456 -0.41624 -0.40150 -0.38695 -0.37908 -0.36594 -0.34456 -0.34081 -0.33241 -0.31916 -0.30408 -0.30327 -0.29268 -0.28597 -0.28054 -0.23837 -0.22405 -0.22331 -0.07015 -0.05619 0.03375 0.03586 0.03815 0.04139 0.07183 0.08610 0.10291 0.11082 0.12944 0.13265 0.13318 0.15358 0.15538 0.16236 0.16428 0.17029 0.17116 0.17982 0.19510 0.21025 0.21968 0.22802 0.23326 0.23742 0.25663 0.27002 0.27574 0.29061 0.30240 0.31226 0.33089 0.33749 0.36521 0.36654 0.37973 0.42061 0.42285 0.43306 0.44009 0.45962 0.47493 0.48779 0.49361 0.51686 0.59412 0.60592 0.64480 0.66555 0.72948 0.75522 0.76234 0.78570 0.79879 0.80435 0.84352 0.86946 0.89716 0.93494 0.94874 0.97442 0.98241 1.00307 1.00891 1.05360 1.06372 1.08916 1.11725 1.13085 1.13682 1.16655 1.19366 1.24546 1.35965 1.48351 1.55993 1.67243 12.48008 22.37934 22.48299 22.54609 22.58910 22.63097 22.65873 22.66754 41.44738 41.51658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I O O C C C C C C C H H H H H H H H H H H H H 0.011406 -0.416177 -0.231746 -0.361273 -0.370558 -0.372494 -0.295910 -0.486783 -0.787876 0.173767 0.194703 0.194891 0.200252 0.200497 0.218611 0.218548 0.226001 0.225855 0.253066 0.253195 0.287504 0.287474 0.377049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I O O C C C C C C C 0.011406 -0.039128 -0.231746 0.028322 0.030191 0.064664 0.155946 0.019477 -0.212898 0.173767 0.00000 -8.14162204e-01 -2.85414598e-01 1.06872575e-03 1.59635410e+02 -1.11692322e+01 8.72569643e+01 -7.86184393e-02 5.25439536e-03 6.47791354e+01 -0.0002 0.0002 0.0003 3.4633 6.9974 18.6415 24.9862 33.6838 46.4841 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 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