Gaussian 09 GINC-KIMIK2019 CBGUSER 000073784 EM64L-G09RevD.01 6-Jun-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 186.95796999999993 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9038.inp" -scrdir="/scratch/" chk=000073784.chk nprocshared=4 mem=7GB #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 000073784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 3 4 7 5 8 9 6 10 11 6 12 13 14 15 2.1453 1.5259 1.5261 1.0952 1.527 1.0977 1.0945 1.5269 1.0946 1.0977 1.5276 1.0949 1.0961 1.0961 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 6 6 12 4 4 4 5 5 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 111.8745 111.8682 108.3416 102.8645 110.9355 110.931 105.4762 109.1144 114.2243 108.6465 112.0371 107.2262 105.4687 114.2205 109.1116 112.0467 108.652 107.2258 106.331 111.148 110.6209 111.6762 109.9539 107.1517 106.3301 110.6173 111.1488 109.9471 111.6795 107.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 5 8 9 5 8 9 5 8 9 6 10 11 6 10 11 6 10 11 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 15 -84.8302 158.6139 38.6392 35.3947 -81.1613 158.864 154.0614 37.5055 -82.4692 84.8226 -38.6509 -158.6204 -35.4066 -158.8801 81.1504 -154.0764 82.45 -37.5195 -22.093 -143.8305 97.2615 94.7809 -26.9566 -145.8646 -146.9394 91.3231 -27.5849 22.1208 -97.2231 143.8622 146.9632 27.6194 -91.2954 -94.7485 145.9076 26.9929 -0.0198 119.7607 -121.4226 121.3806 -118.8389 -0.0222 -119.8088 -0.0283 118.7884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 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= 1431 NPrTT= 6808 LenC2= 1432 LenP2D= 5594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.60D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00529 0.01982 0.02108 0.03122 0.04169 0.04220 0.04967 0.05319 0.05456 0.05657 0.05717 0.06864 0.07162 0.07217 0.07279 0.07344 0.08298 0.09018 0.09649 0.11351 0.12075 0.13353 0.20599 0.21163 0.27460 0.27659 0.28864 0.29719 0.31775 0.33873 0.33941 0.34117 0.34141 0.34233 0.34250 0.34269 0.34292 0.34481 RFO step: Lambda=-2.98822057D-06. 1 2 3 0.00096648 0.00000262 0.00000000 0.00000845 0.00000811 0.00000811 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 4.26540 2.91089 2.91085 2.07973 2.94287 2.09893 2.08250 2.94282 2.08250 2.09893 2.96550 2.08693 2.08601 2.08601 2.08693 1.92518 1.92518 1.78042 1.81204 2.01159 2.01160 1.83046 1.86462 1.98198 1.92677 1.98101 1.87608 1.83041 1.98201 1.86460 1.98103 1.92675 1.87610 1.84904 1.94034 1.91941 1.95654 1.92442 1.87471 1.84901 1.91936 1.94038 1.92441 1.95657 1.87472 -1.41833 2.81931 0.75410 0.64410 -1.40145 2.81653 2.86076 0.81521 -1.25000 1.41810 -0.75434 -2.81959 -0.64432 -2.81677 1.40117 -2.86098 1.24976 -0.81548 -0.39524 -2.52495 1.68424 1.60732 -0.52239 -2.59639 -2.56829 1.58519 -0.48881 0.39582 -1.68360 2.52558 2.56889 0.48947 -1.58454 -1.60669 2.59708 0.52307 -0.00035 2.07574 -2.11973 2.11896 -2.08814 -0.00041 -2.07652 -0.00043 2.08729 0.00015 -0.00051 -0.00051 -0.00007 -0.00007 -0.00004 -0.00012 -0.00007 -0.00011 -0.00004 -0.00001 -0.00017 -0.00008 -0.00008 -0.00017 -0.00013 -0.00013 0.00003 0.00023 -0.00002 -0.00002 0.00001 0.00000 0.00013 -0.00006 -0.00003 -0.00005 0.00001 0.00013 0.00000 -0.00003 -0.00006 -0.00005 -0.00006 0.00000 0.00006 0.00010 -0.00005 -0.00005 -0.00006 0.00006 0.00000 -0.00005 0.00010 -0.00005 -0.00003 0.00004 0.00002 -0.00012 -0.00005 -0.00006 0.00004 0.00010 0.00009 0.00003 -0.00002 -0.00004 0.00012 0.00006 0.00005 -0.00004 -0.00009 -0.00010 0.00013 0.00005 0.00007 0.00011 0.00003 0.00005 -0.00002 -0.00011 -0.00009 -0.00013 -0.00007 -0.00005 0.00002 0.00009 0.00011 -0.00011 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00416 -0.00089 -0.00089 -0.00029 -0.00035 0.00004 -0.00022 -0.00035 -0.00022 0.00004 -0.00009 -0.00018 -0.00018 -0.00018 -0.00018 -0.00100 -0.00099 -0.00234 0.00020 0.00197 0.00198 -0.00040 -0.00016 0.00024 -0.00059 0.00058 0.00026 -0.00040 0.00024 -0.00016 0.00058 -0.00059 0.00025 -0.00013 0.00026 -0.00020 -0.00018 -0.00032 0.00056 -0.00013 -0.00020 0.00026 -0.00032 -0.00018 0.00056 0.00267 0.00361 0.00327 0.00114 0.00208 0.00173 0.00509 0.00603 0.00568 -0.00267 -0.00327 -0.00362 -0.00114 -0.00173 -0.00208 -0.00508 -0.00567 -0.00602 -0.00057 -0.00041 -0.00113 -0.00124 -0.00109 -0.00181 -0.00094 -0.00078 -0.00151 0.00056 0.00113 0.00041 0.00094 0.00151 0.00079 0.00124 0.00181 0.00109 0.00000 -0.00049 -0.00012 0.00013 -0.00036 0.00000 0.00049 0.00000 0.00036 -0.00004 -0.00133 -0.00131 -0.00002 0.00015 -0.00003 -0.00017 0.00015 -0.00017 -0.00003 0.00034 -0.00036 -0.00008 -0.00008 -0.00037 -0.00141 -0.00141 -0.00067 0.00196 0.00060 0.00060 0.00090 -0.00004 0.00177 -0.00112 -0.00005 -0.00147 0.00090 0.00177 -0.00003 -0.00006 -0.00110 -0.00148 0.00018 -0.00003 0.00039 0.00086 -0.00032 -0.00105 0.00018 0.00038 -0.00003 -0.00032 0.00086 -0.00105 -0.00356 -0.00269 -0.00187 -0.00480 -0.00393 -0.00312 -0.00211 -0.00124 -0.00043 0.00358 0.00191 0.00273 0.00481 0.00315 0.00397 0.00213 0.00046 0.00128 0.00315 0.00200 0.00307 0.00306 0.00191 0.00299 0.00032 -0.00083 0.00024 -0.00320 -0.00312 -0.00204 -0.00038 -0.00030 0.00078 -0.00312 -0.00304 -0.00197 0.00003 0.00042 -0.00056 0.00061 0.00100 0.00002 -0.00037 0.00002 -0.00096 0.00411 -0.00221 -0.00219 -0.00031 -0.00020 0.00001 -0.00039 -0.00020 -0.00039 0.00001 0.00024 -0.00055 -0.00026 -0.00026 -0.00055 -0.00240 -0.00241 -0.00298 0.00215 0.00253 0.00254 0.00050 -0.00020 0.00201 -0.00171 0.00053 -0.00121 0.00050 0.00200 -0.00020 0.00052 -0.00170 -0.00122 0.00004 0.00023 0.00019 0.00068 -0.00064 -0.00050 0.00005 0.00018 0.00023 -0.00065 0.00068 -0.00049 -0.00089 0.00092 0.00139 -0.00366 -0.00186 -0.00139 0.00299 0.00479 0.00526 0.00091 -0.00135 -0.00088 0.00368 0.00142 0.00189 -0.00296 -0.00522 -0.00475 0.00258 0.00159 0.00194 0.00182 0.00083 0.00118 -0.00063 -0.00162 -0.00127 -0.00263 -0.00198 -0.00163 0.00057 0.00121 0.00156 -0.00188 -0.00124 -0.00089 0.00003 -0.00007 -0.00068 0.00074 0.00064 0.00003 0.00012 0.00002 -0.00059 4.26952 2.90868 2.90865 2.07942 2.94266 2.09893 2.08211 2.94262 2.08211 2.09894 2.96574 2.08638 2.08575 2.08575 2.08638 1.92277 1.92277 1.77743 1.81418 2.01411 2.01413 1.83096 1.86441 1.98399 1.92506 1.98154 1.87487 1.83091 1.98401 1.86441 1.98155 1.92505 1.87489 1.84908 1.94057 1.91960 1.95722 1.92378 1.87421 1.84906 1.91954 1.94062 1.92376 1.95725 1.87422 -1.41922 2.82023 0.75549 0.64044 -1.40331 2.81514 2.86374 0.82000 -1.24473 1.41901 -0.75570 -2.82047 -0.64064 -2.81535 1.40307 -2.86394 1.24454 -0.82023 -0.39266 -2.52336 1.68618 1.60913 -0.52156 -2.59521 -2.56892 1.58357 -0.49008 0.39319 -1.68558 2.52394 2.56946 0.49069 -1.58297 -1.60857 2.59584 0.52218 -0.00032 2.07566 -2.12041 2.11970 -2.08750 -0.00039 -2.07640 -0.00042 2.08670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000108 0.003938 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.613478e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 2 3 4 7 5 8 9 6 10 11 6 12 13 14 15 2.2572 1.5404 1.5404 1.1005 1.5573 1.1107 1.102 1.5573 1.102 1.1107 1.5693 1.1044 1.1039 1.1039 1.1044 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 3 3 4 2 2 2 5 5 8 2 2 2 6 6 10 3 3 3 6 6 12 4 4 4 5 5 14 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 3 4 7 4 7 7 5 8 9 8 9 9 6 10 11 10 11 11 6 12 13 12 13 13 5 14 15 14 15 15 110.3045 110.3044 102.0104 103.822 115.2554 115.2559 104.8774 106.8346 113.5592 110.3957 113.5032 107.4915 104.8749 113.5607 106.8339 113.5046 110.3944 107.4928 105.9421 111.1731 109.9739 112.1013 110.2613 107.4127 105.9405 109.9713 111.1758 110.2603 112.1031 107.4133 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 1 1 1 4 4 4 7 7 7 1 1 1 3 3 3 7 7 7 2 2 2 8 8 8 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 5 8 9 5 8 9 5 8 9 6 10 11 6 10 11 6 10 11 6 12 13 6 12 13 6 12 13 5 14 15 5 14 15 5 14 15 4 14 15 4 14 15 4 14 -81.2643 161.5345 43.2069 36.9041 -80.2971 161.3753 163.9092 46.7081 -71.6196 81.2514 -43.2207 -161.5504 -36.9171 -161.3891 80.2812 -163.9219 71.606 -46.7237 -22.6456 -144.6689 96.4997 92.0925 -29.9308 -148.7622 -147.1523 90.8244 -28.007 22.6789 -96.4629 144.705 147.1866 28.0448 -90.7873 -92.0565 148.8017 29.9696 -0.0203 118.9309 -121.4514 121.4074 -119.6414 -0.0236 -118.9761 -0.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.95796999999993 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.145331 0.000000 3.061055 1.525889 0.000000 3.061141 1.526147 2.386300 0.000000 3.615057 2.429723 1.527001 2.444745 0.000000 3.614861 2.429753 2.444812 1.526933 1.527600 0.000000 2.698284 1.095228 2.173052 2.173223 3.365075 3.365117 0.000000 4.011463 2.151783 1.097677 2.786811 2.146731 2.968078 2.371085 0.000000 3.090648 2.212856 1.094487 3.367234 2.187187 3.357808 2.715587 1.764758 0.000000 3.090763 2.213152 3.367346 1.094632 3.358052 2.187356 2.715673 3.846976 4.249500 0.000000 4.011539 2.151959 2.786702 1.097662 2.967777 2.146731 2.371270 2.749500 3.846799 1.764856 0.000000 4.689480 3.324939 2.176482 3.211131 1.094946 2.183595 4.115352 2.323284 2.749804 4.182126 3.437967 0.000000 3.514623 2.996604 2.170735 3.184842 1.096098 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0.12098 -0.48972 -0.05904 -0.07730 0.25667 -0.94682 0.49263 -0.44471 0.51946 0.52223 -0.90216 0.75947 0.93952 -1.05307 0.05908 -0.84705 -0.10301 0.77094 0.09240 -0.13709 0.59449 0.67193 1.48012 -0.18682 1.64421 0.26478 0.41413 -1.43627 -0.49301 -1.06597 -0.02853 0.25197 0.38699 -0.00698 1.47980 0.80864 -0.65745 -0.51972 1.06629 -1.12383 -0.79555 0.36997 -1.10089 -0.69293 -2.06195 0.69604 0.41256 0.03384 -0.06168 0.11975 0.06797 0.02177 -0.09643 -0.00001 -0.00025 -0.00008 -0.00041 -0.00008 0.03648 -0.05899 0.04751 0.04850 0.11299 0.03986 0.00399 -0.10589 0.08184 -0.11648 0.00754 0.03073 -0.07827 -0.04303 0.05716 -0.19246 -0.01831 0.01237 -0.00359 0.02516 -0.00088 0.01210 0.00332 -0.00288 0.02148 -0.02233 -0.09520 0.04049 -0.00500 0.03913 0.03621 0.05725 -0.04684 0.03732 0.07107 -0.03014 0.01316 -0.02538 -0.05680 -0.03667 -0.00257 0.09960 0.02648 -0.07205 -0.01284 -0.00327 0.01506 0.02950 0.03097 -0.04088 0.02729 -0.10474 0.18748 -0.03806 -0.10157 0.26968 -0.12580 0.49200 -0.12370 -0.34318 0.62991 -0.05927 0.16001 -0.70470 0.41086 -0.58044 -0.28352 0.60118 0.01052 0.01661 -0.01473 0.00950 -0.00083 0.00218 -0.00068 0.00032 0.00021 0.00292 0.00270 -0.00470 -0.00767 0.01508 0.01442 0.03634 0.00346 -0.01060 -0.06136 0.04584 -0.07071 0.00583 0.04122 -0.05934 -0.02383 0.05299 -0.11710 0.00164 0.04220 -0.01923 0.21301 -0.01412 0.12086 -0.48975 0.05840 -0.07669 -0.35237 -0.91452 0.49465 0.44469 0.51990 0.52549 0.89942 -0.92798 0.77660 1.05208 0.05680 0.84656 -0.10391 -0.77094 0.09075 0.13641 0.59551 0.67050 -1.47913 -0.18670 -1.64464 0.24665 0.44799 1.43085 0.49104 1.06588 -0.02984 0.25098 -0.38690 -0.00861 -1.48101 0.80560 -0.65785 0.52228 1.06651 -1.12196 0.79686 0.36879 1.09893 -0.69842 2.06124 0.69605 -0.41220 0.03422 -0.06169 0.11983 -0.06768 0.02195 0.09644 -0.00009 -0.00026 -0.00004 -0.00039 -0.00007 0.03565 -0.06292 0.04898 0.04342 0.11793 0.02122 -0.10762 0.02201 -0.05707 0.11218 0.06393 0.08484 -0.06666 -0.12306 -0.04009 0.14233 -0.00325 -0.02621 -0.01064 -0.02177 -0.00111 0.01176 -0.06345 -0.02722 -0.00449 -0.03720 0.02961 -0.06273 0.05416 0.05145 -0.00054 -0.02110 0.01757 -0.03375 0.04345 -0.03692 0.03143 0.00584 -0.02713 0.06540 -0.00550 -0.04653 -0.11703 0.09058 0.02750 0.04230 0.04449 0.00952 0.01208 -0.05049 -0.04187 -0.13247 0.19534 -0.02954 0.05818 0.30012 -0.25816 0.40228 -0.19859 0.08776 -0.54315 0.45614 0.70890 -0.01456 -0.08444 0.73948 -0.01939 0.63577 0.04977 0.01693 -0.01135 0.01053 -0.00355 0.00343 0.00057 0.00033 -0.00023 0.00257 0.00265 -0.00572 -0.01422 0.00261 0.00915 0.04432 0.01399 -0.06152 0.01158 -0.05017 0.06241 0.03334 0.06966 -0.06346 -0.10154 -0.02962 0.07881 0.00532 -0.04150 0.00630 -0.15467 0.03994 0.12080 -0.80964 0.07295 -0.43815 -0.28324 0.25309 -0.31793 0.58079 1.04759 0.14179 -0.44952 0.64247 -0.53431 1.37628 -0.42206 -0.01147 -0.12975 -0.65457 0.04582 -0.06986 -0.57497 -0.79630 1.92394 -0.44160 1.86053 0.38230 0.13643 -0.50885 -1.24749 -1.08008 -0.23030 0.24266 0.33015 0.01112 -1.38317 0.98243 -0.64643 0.92468 0.17973 1.20998 -0.50623 -1.19852 -0.31103 0.46605 -2.43753 -0.59230 -0.37860 -0.32126 -0.07123 0.07139 -0.07745 0.06212 0.08948 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03426 0.95093 0.87553 1.05987 0.91209 0.55534 0.84669 0.60425 0.03406 0.05134 0.03088 1.17447 0.81409 0.71975 0.76119 0.81750 0.89072 0.85951 0.12178 0.09742 0.29946 1.17429 0.81420 0.72946 0.59071 0.87289 0.89613 0.90465 0.12750 0.15726 0.17123 1.17429 0.81420 0.72946 0.59082 0.87286 0.89603 0.90464 0.12757 0.15732 0.17112 1.17425 0.81427 0.72669 0.58949 0.90512 0.86886 0.90715 0.17458 0.08574 0.18229 1.17425 0.81427 0.72669 0.58946 0.90517 0.86888 0.90714 0.17460 0.08574 0.18224 0.51680 0.17172 0.51723 0.25737 0.51646 0.21224 0.51641 0.21235 0.51724 0.25739 0.52020 0.25322 0.51921 0.23746 0.51920 0.23747 0.52022 0.25318 2.1133 -0.0004 -1.1782 2.4195 -55.9245 -52.3456 -50.7787 -0.0001 -0.1758 0.0002 -2.9082 0.6706 2.2376 -0.0001 -0.1758 0.0002 103.3328 -0.0056 -30.9387 33.5123 0.0003 -6.8926 28.6540 -0.0025 -10.4344 -0.0011 -896.7634 -271.9913 -224.0264 0.0066 38.4676 0.0089 -0.0055 59.5374 -0.0003 -201.7021 -177.1546 -86.0821 0.0034 21.1897 0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.95796999999993 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.257154 0.000000 3.143327 1.540374 0.000000 3.143311 1.540355 2.424699 0.000000 3.632634 2.455551 1.557298 2.496005 0.000000 3.632368 2.455476 2.496051 1.557274 1.569273 0.000000 2.709201 1.100545 2.242883 2.242872 3.455691 3.455654 0.000000 4.108319 2.144156 1.110704 2.793665 2.205548 3.019593 2.471045 0.000000 3.166167 2.223547 1.102011 3.411508 2.237950 3.428489 2.716889 1.784342 0.000000 3.166285 2.223546 3.411553 1.102009 3.428602 2.237943 2.716816 3.851514 4.299138 0.000000 4.108352 2.144132 2.793498 1.110707 3.019206 2.205514 2.471109 2.709793 3.851390 1.784359 0.000000 4.721260 3.362835 2.210682 3.272003 1.104353 2.233003 4.251545 2.403530 2.801947 4.262471 3.504077 0.000000 3.469562 3.011747 2.195025 3.236933 1.103869 2.209281 4.048249 3.065339 2.425176 3.989663 3.964879 1.779814 0.000000 3.468720 3.011317 3.236637 2.194970 2.209269 1.103870 4.047854 3.964975 3.989062 2.425262 3.065413 2.961471 2.333800 0.000000 4.720975 3.362958 3.272369 2.210696 2.233027 1.104354 4.251762 3.504974 4.262698 2.801736 2.403684 2.400321 2.961238 1.779822 0.000000 4.2393816 1.0867604 1.0457986 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1431 NPrTT= 6808 LenC2= 1432 LenP2D= 5576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.44D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -206.924661923117 -206.950601597389 -0.025939674272 -207.068864117799 -0.118262520410 -207.070155920957 -0.001291803158 -207.072281769595 -0.002125848638 -207.072292324900 -0.000010555305 -207.072293184448 -0.000000859548 -207.072293210316 -0.000000025867 -207.072293214905 -0.000000004589 -207.072293214973 -0.000000000068 -207.072293214971 0.000000000002 -207.072293215 11 1.983358936136e+02 -9.255793551154e+02 2.948844951948e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931587. IVT= 38251 IEndB= 38251 NGot= 939524096 MDV= 934491466 LenX= 934491466 LenY= 934484784 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.31432878e-01 -1.62006895e-04 -4.63549248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 53 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016634940 0.000001545 0.012235920 0.012990650 0.000096593 -0.022384646 -0.000535758 -0.011597259 0.000347528 -0.000677238 0.011580071 0.000332208 0.007166536 -0.010307227 0.010271897 0.007124088 0.010294308 0.010305217 -0.010234442 0.000001212 -0.000367390 0.000131189 0.000129666 -0.008576666 -0.003856288 -0.004170397 -0.000908324 -0.003809990 0.004087068 -0.000924267 0.000140829 -0.000133943 -0.008585107 0.005126219 -0.003719495 -0.000279204 -0.001046429 -0.003120108 0.004408043 -0.001039693 0.003126687 0.004399171 0.005155268 0.003731281 -0.000274380 0.022384646 0.007227255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -207.078455123815 -207.078862905478 -0.000407781664 -207.078814011976 0.000048893502 -207.078882337890 -0.000068325914 -207.078884392287 -0.000002054397 -207.078884429542 -0.000000037255 -207.078884432723 -0.000000003181 -207.078884432748 -0.000000000025 -207.078884432749 -0.000000000001 -207.078884433 9 1.979424914635e+02 -9.178012506948e+02 2.912224809574e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5931587. IVT= 38251 IEndB= 38251 NGot= 939524096 MDV= 934491466 LenX= 934491466 LenY= 934484784 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= 3160 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 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 -9.953035 -9.907754 -9.907741 -9.896785 -9.896726 -0.771638 -0.659319 -0.650662 -0.605301 -0.513684 -0.504996 -0.445835 -0.433169 -0.380154 -0.360571 -0.321579 -0.319298 -0.304900 -0.302936 -0.280362 -0.277654 -0.218501 -0.218278 -0.067411 0.032437 0.041256 0.047827 0.094690 0.101870 0.106862 0.115809 0.118938 0.123391 0.152091 0.166616 0.198153 0.206223 0.226525 0.227188 0.252848 0.264600 0.276081 0.284135 0.290010 0.304108 0.306196 0.341184 0.357515 0.382045 0.393184 0.434392 0.440033 0.440539 0.461423 0.490390 0.543853 0.707996 0.765546 0.793161 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-0.04947 0.00469 -0.04456 -0.05845 -0.14214 0.17230 -0.04035 0.08483 0.30425 -0.05916 0.46775 -0.22397 -0.26559 0.46959 0.44776 0.70966 -0.03667 -0.12679 0.75379 0.00350 0.59118 0.05247 0.01654 -0.01158 -0.01012 -0.00448 -0.00506 0.00056 -0.00032 -0.00010 0.00249 0.00255 -0.00460 -0.01492 -0.00317 0.00692 0.04381 0.01506 -0.05948 -0.02831 -0.05520 -0.06266 0.08148 0.02256 -0.11134 -0.05643 -0.08681 -0.02374 0.01163 -0.03016 0.00894 -0.15363 0.02984 0.08945 -0.60741 -0.09982 -0.62326 -0.26654 0.34883 -0.43836 0.60482 0.98566 0.10668 -0.41176 0.51838 0.38707 -1.45745 0.26978 -0.36864 -0.19238 -0.50416 0.20188 -0.18058 -0.92625 0.41759 -1.70322 -0.29820 -0.47452 -1.09734 -0.40190 -0.18060 -1.78917 -1.68891 -0.25235 0.19252 0.37030 0.03721 -1.30538 0.56933 -1.02128 0.95816 0.83069 -0.76676 -0.47611 -1.19924 0.37251 0.46916 -2.48140 -0.64623 -0.21210 -0.35053 -0.06384 0.06801 0.07596 0.06642 -0.08698 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.03644 0.94897 0.88054 1.05272 0.89881 0.60673 0.85787 0.61558 0.03542 0.05381 0.03291 1.17462 0.81407 0.72875 0.75142 0.80641 0.88514 0.81273 0.14559 0.08645 0.29456 1.17434 0.81422 0.72889 0.61269 0.86543 0.88949 0.89406 0.12967 0.15535 0.16078 1.17434 0.81422 0.72889 0.61268 0.86544 0.88950 0.89405 0.12970 0.15539 0.16070 1.17432 0.81430 0.72541 0.61666 0.89884 0.85307 0.89499 0.16988 0.09401 0.17312 1.17432 0.81430 0.72541 0.61666 0.89886 0.85308 0.89497 0.16992 0.09401 0.17310 0.51372 0.17921 0.51087 0.27034 0.51256 0.22111 0.51256 0.22110 0.51087 0.27037 0.51565 0.26554 0.51497 0.24319 0.51496 0.24318 0.51565 0.26554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I C C C C C H H H H H H H H H -0.019810 -0.499741 -0.424912 -0.424912 -0.414604 -0.414641 0.307067 0.218789 0.266332 0.266342 0.218763 0.218809 0.241845 0.241860 0.218813 0.00000 9.25513036e-01 -9.74500527e-05 -5.74964573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3524 -0.0002 -1.4614 2.7694 -56.7088 -52.2598 -50.9077 0.0001 0.6130 0.0001 -3.4167 1.0322 2.3844 0.0001 0.6130 0.0001 105.2613 -0.0055 -37.2086 33.3013 -0.0011 -10.3555 28.3852 -0.0025 -12.7667 -0.0004 -912.0150 -278.1591 -252.0583 0.0138 58.2050 0.0158 -0.0062 73.6633 -0.0018 -203.9741 -182.0221 -91.7286 0.0024 27.1269 0.0025 0 -207.0788844 9.079E-9 3.113E-4 -2.5402158,0.7674498,1.772766,0.0001105,0.4557159,0.0001113 C01 [X(C5H9I1)] 0.925513 -0.0000975 -0.5749646 @ -0.000069038 0.000000110 0.000164586 0.001285608 -0.000004343 -0.000589994 -0.000852791 0.000412743 0.000277790 -0.000847300 -0.000411248 0.000277468 0.000133173 -0.000091945 -0.000164922 0.000135581 0.000092496 -0.000164846 -0.000136502 -0.000000355 0.000173856 0.000032973 -0.000078771 0.000082376 0.000208016 -0.000007790 -0.000098617 0.000206940 0.000009296 -0.000097571 0.000031885 0.000080215 0.000082282 -0.000171236 -0.000000461 0.000072218 0.000108081 0.000037101 -0.000043145 0.000107287 -0.000036756 -0.000043019 -0.000172677 -0.000000291 0.000071539 186.95796999999993 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000073784 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H9I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.95796999999993 0 1 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23338.inp" -scrdir="/scratch/" chk=000073784-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 000073784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 127 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 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 5 0 0 0 0 0 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 (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| 0.001478 0.000346 0.018734 0.007421 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.414150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 221.5573943994 79 175 79 23 23 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.95796999999993 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 0.000000 2.257155 0.000000 3.143327 1.540374 0.000000 3.143311 1.540355 2.424699 0.000000 3.632634 2.455551 1.557299 2.496004 0.000000 3.632368 2.455476 2.496052 1.557273 1.569273 0.000000 2.709201 1.100546 2.242883 2.242873 3.455691 3.455654 0.000000 4.108319 2.144155 1.110704 2.793665 2.205549 3.019593 2.471045 0.000000 3.166167 2.223547 1.102010 3.411507 2.237950 3.428489 2.716889 1.784342 0.000000 3.166285 2.223546 3.411554 1.102009 3.428602 2.237943 2.716816 3.851514 4.299138 0.000000 4.108352 2.144131 2.793498 1.110708 3.019206 2.205514 2.471109 2.709792 3.851389 1.784359 0.000000 4.721261 3.362836 2.210683 3.272003 1.104354 2.233004 4.251545 2.403530 2.801946 4.262472 3.504077 0.000000 3.469562 3.011747 2.195026 3.236933 1.103869 2.209281 4.048249 3.065339 2.425175 3.989663 3.964879 1.779815 0.000000 3.468720 3.011317 3.236637 2.194969 2.209269 1.103869 4.047854 3.964975 3.989062 2.425262 3.065413 2.961472 2.333800 0.000000 4.720974 3.362957 3.272370 2.210695 2.233026 1.104354 4.251762 3.504974 4.262697 2.801736 2.403684 2.400321 2.961237 1.779821 0.000000 C5H9I C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.95796999999993 AuxInfo=1/0/N:5,6,3,4,2,1/E:(1,2)(3,4)/rA:15ICCCCCHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;; 4.2393810 1.0867605 1.0457987 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= 1431 NPrTT= 6808 LenC2= 1432 LenP2D= 5576. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 79 RedAO= T EigKep= 2.44D-03 NBF= 79 NBsUse= 79 1.00D-06 EigRej= -1.00D+00 NBFU= 79 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= 79 79 79 79 79 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -206.951791890989 -206.974983714721 -0.023191823732 -207.074115497788 -0.099131783066 -207.075807338340 -0.001691840552 -207.078829585510 -0.003022247170 -207.078844148200 -0.000014562689 -207.078845870175 -0.000001721975 -207.078845925864 -0.000000055689 -207.078845932917 -0.000000007052 -207.078845932988 -0.000000000071 -207.078845932992 -0.000000000005 -207.078845933 11 1.979424484277e+02 -9.178011127654e+02 2.912224240053e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5931719. IVT= 38383 IEndB= 38383 NGot= 939524096 MDV= 934491334 LenX= 934491334 LenY= 934484652 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= 3160 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523863 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=5921398. 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= 3160 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 2.68D-15 2.08D-09 XBig12= 1.35D+02 9.11D+00. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.68D-15 2.08D-09 XBig12= 1.35D+01 1.59D+00. 45 vectors produced by pass 2 Test12= 2.68D-15 2.08D-09 XBig12= 4.36D-02 4.50D-02. 45 vectors produced by pass 3 Test12= 2.68D-15 2.08D-09 XBig12= 9.93D-06 9.89D-04. 19 vectors produced by pass 4 Test12= 2.68D-15 2.08D-09 XBig12= 7.27D-10 3.87D-06. 2 vectors produced by pass 5 Test12= 2.68D-15 2.08D-09 XBig12= 3.55D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 203 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.286 0.003 58.191 11.633 0.002 60.780 161.776 0.004 86.126 37.865 0.003 103.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235S Tue Jun 6 23:07:15 2017 -9.95304 -9.90776 -9.90775 -9.89679 -9.89673 -0.77164 -0.65932 -0.65067 -0.60530 -0.51369 -0.50500 -0.44585 -0.43317 -0.38015 -0.36057 -0.32158 -0.31930 -0.30490 -0.30294 -0.28036 -0.27765 -0.21850 -0.21826 -0.06742 0.03241 0.04124 0.04782 0.09469 0.10186 0.10686 0.11581 0.11893 0.12339 0.15209 0.16661 0.19814 0.20622 0.22652 0.22719 0.25285 0.26460 0.27608 0.28413 0.29000 0.30410 0.30620 0.34116 0.35752 0.38205 0.39316 0.43439 0.44004 0.44055 0.46143 0.49040 0.54384 0.70794 0.76554 0.79319 0.81280 0.92946 0.94907 0.97445 1.00225 1.03025 1.04473 1.07595 1.12505 1.15090 1.16158 1.23363 1.27483 1.44020 12.61074 22.43511 22.57482 22.59980 22.63718 22.66415 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I C C C C C H H H H H H H H H -0.019839 -0.500040 -0.424716 -0.424715 -0.414681 -0.414719 0.307141 0.218794 0.266307 0.266315 0.218768 0.218812 0.241871 0.241886 0.218816 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 I C C C C C -0.019839 -0.192900 0.060385 0.060369 0.046002 0.045983 0.00000 1.03760494e+00 5.65723830e-05 3.32889345e-01 9.52860572e+01 3.07425075e-03 5.81907552e+01 1.16329679e+01 2.36349994e-03 6.07797238e+01 -16.5788 -0.0004 -0.0001 -0.0001 1.2725 7.0376 64.8235 116.8847 251.7060 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 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 64.5023 116.8741 251.7050 263.7496 458.2719 615.4421 676.0539 786.1738 799.8996 879.9777 897.2778 910.3855 944.2259 1012.4383 1064.9495 1075.1150 1108.5047 1159.3366 1196.9804 1202.1807 1202.3320 1255.0627 1286.6132 1290.2448 1315.8195 1320.5459 1444.8548 1455.8965 1465.6531 1482.7432 2965.4436 2971.7311 3008.6852 3022.2804 3059.1513 3075.7642 3079.6746 3091.4382 3096.0160 1.6945 3.8391 2.5839 2.7802 2.5250 2.5709 2.1722 1.6681 1.6846 3.3902 2.0321 2.5598 1.5555 1.5136 2.5781 1.4436 1.0431 1.6873 1.3247 1.3106 1.4172 1.2527 1.1721 1.3452 1.4521 1.5133 1.0806 1.0814 1.0797 1.0922 1.0678 1.0678 1.0591 1.0626 1.1022 1.0968 1.0965 1.1030 1.0903 0.0042 0.0309 0.0965 0.1139 0.3124 0.5737 0.5849 0.6075 0.6351 1.5467 0.9639 1.2500 0.8171 0.9141 1.7227 0.9831 0.7551 1.3361 1.1183 1.1160 1.2070 1.1626 1.1432 1.3194 1.4813 1.5548 1.3291 1.3505 1.3665 1.4148 5.5325 5.5562 5.6488 5.7186 6.0773 6.1133 6.1275 6.2106 6.1578 0.2273 0.3161 0.0336 3.8057 16.5121 0.3532 19.0387 8.3437 0.1070 1.3943 11.7999 14.2217 9.8547 0.9370 3.6954 1.1608 0.5949 3.9779 0.4329 85.0984 0.2536 0.3427 14.7732 0.0262 3.2175 7.3378 13.8485 11.6319 9.4258 8.0221 8.0869 41.6441 28.5078 51.4032 5.8485 5.3548 22.3308 56.2325 11.7808 53 6 6 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