Gaussian 09 GINC-KIMIK2073 CBGUSER 000192184 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 472.7657099999999 0 1 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18555.inp" -scrdir="/scratch/" chk=000192184.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 127 16 16 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 6 6 6 6 7 7 8 8 9 9 7 8 9 10 17 10 7 8 9 10 11 12 13 14 15 16 2.1501 2.1502 2.1501 1.375 0.9971 1.2026 1.5312 1.5251 1.5313 1.5481 1.105 1.1065 1.1091 1.1091 1.105 1.1065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 13 3 3 3 6 6 15 4 4 5 4 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 17 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 6 6 112.4931 112.6076 107.9217 108.2529 112.6067 107.033 108.2573 113.4694 105.4909 106.1679 111.5278 111.6517 108.1343 113.8644 106.1867 106.1837 111.8344 111.8344 106.4263 113.4695 105.4887 106.1703 111.5283 111.6503 108.1349 120.7673 109.5028 129.7299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 9 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 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 5 6 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 4 5 4 5 4 5 0.0003 179.9932 -60.5327 -179.4981 59.3989 174.556 55.5907 -65.5124 57.5959 -61.3694 177.5276 -61.1457 178.4804 59.2244 61.1621 -59.2118 -178.4678 -179.9893 59.6368 -59.6193 -174.5503 -55.5874 65.5158 60.5378 179.5007 -59.396 -57.5932 61.3698 -177.527 58.3617 -121.6462 179.9893 -0.0187 -58.3818 121.6103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 102 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 17 17 17 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= 2556 NPrTT= 11967 LenC2= 2536 LenP2D= 9187. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 3.95D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00399 0.00468 0.00621 0.02022 0.03965 0.04234 0.04702 0.05256 0.05364 0.05406 0.05459 0.05589 0.05680 0.07139 0.12239 0.12451 0.12932 0.14236 0.15051 0.15939 0.15991 0.16000 0.16013 0.16050 0.16083 0.16527 0.22249 0.23268 0.23429 0.24134 0.24442 0.27500 0.29376 0.30566 0.32247 0.32700 0.32831 0.32979 0.33117 0.33172 0.33472 0.47233 0.48887 0.93409 RFO step: Lambda=-2.51677491D-08. 1 2 0.00054769 0.00000015 0.00000017 0.00000009 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 A24 A25 A26 A27 A28 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 4.18718 4.17579 4.18651 2.64202 1.88023 2.35340 2.94112 2.91659 2.94066 2.92638 2.07666 2.07996 2.07632 2.07656 2.07685 2.07989 1.91589 1.98407 1.82239 1.90320 1.98508 1.86447 1.90310 1.99293 1.81774 1.82193 1.93852 1.93776 1.94946 1.98524 1.83092 1.83022 1.94353 1.94148 1.92650 1.99383 1.81764 1.82209 1.93905 1.93657 1.94920 2.14633 1.93071 2.20614 -0.00025 -3.14149 -1.02623 -3.07523 1.02761 3.08385 1.03485 -1.14549 1.05181 -0.99720 3.10565 -1.04367 -3.10798 1.01828 1.03897 -1.02534 3.10092 3.13949 1.07518 -1.08174 -3.07973 -1.02987 1.14965 1.03100 3.08086 -1.02281 -1.04762 1.00224 -3.10143 0.98556 -2.15567 3.13664 -0.00458 -0.99429 2.14767 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00009 -0.00005 0.00002 0.00002 -0.00003 -0.00004 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00009 0.00000 -0.00002 -0.00004 0.00002 0.00003 0.00007 0.00006 -0.00004 -0.00006 -0.00006 -0.00001 0.00007 0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00006 0.00006 -0.00004 -0.00003 -0.00005 -0.00010 0.00000 0.00009 0.00000 0.00004 0.00016 0.00008 0.00023 0.00015 0.00007 0.00021 0.00008 0.00001 0.00015 0.00008 0.00003 0.00011 0.00015 0.00010 0.00018 0.00013 0.00008 0.00016 -0.00015 -0.00010 -0.00021 -0.00015 -0.00010 -0.00021 -0.00010 -0.00005 -0.00016 -0.00041 -0.00036 -0.00048 -0.00044 -0.00052 -0.00047 0.00016 0.00020 0.00013 -0.00013 -0.00001 -0.00001 -0.00003 -0.00011 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00018 -0.00003 -0.00001 -0.00003 0.00008 0.00004 -0.00006 -0.00009 0.00002 -0.00008 0.00007 0.00003 0.00005 0.00015 -0.00007 -0.00016 0.00010 0.00005 -0.00009 -0.00009 -0.00001 -0.00006 0.00005 0.00005 0.00005 0.00015 0.00000 -0.00015 0.00008 -0.00008 0.00048 0.00047 0.00033 0.00040 0.00039 0.00025 0.00048 0.00047 0.00034 0.00030 0.00022 0.00024 0.00033 0.00025 0.00027 0.00034 0.00026 0.00027 -0.00033 -0.00037 -0.00023 -0.00033 -0.00037 -0.00023 -0.00040 -0.00043 -0.00029 -0.00023 -0.00040 -0.00026 -0.00044 -0.00017 -0.00035 0.00012 0.00010 0.00007 -0.00011 0.00001 -0.00004 -0.00007 -0.00009 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00018 -0.00007 0.00008 -0.00003 0.00007 0.00000 -0.00004 -0.00006 0.00008 -0.00002 0.00003 -0.00003 0.00000 0.00014 0.00000 -0.00010 0.00006 -0.00001 -0.00010 -0.00008 0.00004 0.00000 0.00002 0.00002 0.00000 0.00005 0.00001 -0.00006 0.00009 -0.00004 0.00064 0.00055 0.00056 0.00054 0.00046 0.00046 0.00056 0.00048 0.00048 0.00039 0.00025 0.00034 0.00049 0.00035 0.00044 0.00047 0.00034 0.00043 -0.00048 -0.00047 -0.00044 -0.00048 -0.00047 -0.00044 -0.00049 -0.00048 -0.00045 -0.00063 -0.00077 -0.00074 -0.00088 -0.00069 -0.00082 4.18730 4.17590 4.18658 2.64191 1.88024 2.35336 2.94105 2.91650 2.94062 2.92640 2.07665 2.07996 2.07634 2.07658 2.07685 2.07988 1.91607 1.98399 1.82246 1.90317 1.98515 1.86446 1.90306 1.99287 1.81782 1.82191 1.93855 1.93773 1.94945 1.98538 1.83092 1.83011 1.94359 1.94148 1.92640 1.99375 1.81768 1.82209 1.93907 1.93659 1.94920 2.14638 1.93072 2.20608 -0.00016 -3.14152 -1.02559 -3.07468 1.02817 3.08439 1.03531 -1.14503 1.05237 -0.99672 3.10613 -1.04329 -3.10773 1.01863 1.03945 -1.02499 3.10136 3.13996 1.07552 -1.08131 -3.08021 -1.03034 1.14921 1.03052 3.08038 -1.02325 -1.04811 1.00176 -3.10188 0.98492 -2.15644 3.13590 -0.00546 -0.99498 2.14685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000012 0.001919 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.718230e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 6 6 7 7 8 8 9 9 7 8 9 10 17 10 7 8 9 10 11 12 13 14 15 16 2.2158 2.2097 2.2154 1.3981 0.995 1.2454 1.5564 1.5434 1.5561 1.5486 1.0989 1.1007 1.0987 1.0989 1.099 1.1006 -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 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 10 7 7 7 8 8 9 1 1 1 6 6 11 2 2 2 6 6 13 3 3 3 6 6 15 4 4 5 4 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 17 8 9 10 9 10 10 6 11 12 11 12 12 6 13 14 13 14 14 6 15 16 15 16 16 5 6 6 109.7722 113.6788 104.415 109.0453 113.7369 106.8261 109.0397 114.1865 104.1488 104.3889 111.0688 111.0254 111.6956 113.746 104.9038 104.8638 111.3563 111.2387 110.3801 114.2382 104.1432 104.3979 111.0993 110.9574 111.6808 122.9758 110.6218 126.4024 -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 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 17 17 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 8 8 9 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 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 5 6 1 11 12 1 11 12 1 11 12 2 13 14 2 13 14 2 13 14 3 15 16 3 15 16 3 15 16 4 5 4 5 4 -0.0141 -179.9939 -58.7987 -176.1979 58.8779 176.6916 59.2924 -65.6318 60.2641 -57.1351 177.9407 -59.798 -178.0741 58.3432 59.5285 -58.7476 177.6697 179.8794 61.6033 -61.9794 -176.4553 -59.0073 65.87 59.0721 176.5201 -58.6026 -60.0239 57.4241 -177.6986 56.4681 -123.5108 179.7163 -0.2626 -56.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.7657099999999 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.507999 0.000000 6.171336 4.508509 0.000000 3.796401 5.487953 3.796841 0.000000 3.811359 4.961567 3.811019 2.242432 0.000000 3.096727 3.098796 3.096765 2.389267 2.494537 0.000000 2.150061 3.476194 4.461532 2.828633 3.492970 1.531223 0.000000 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0.00179 -0.28099 0.01726 -0.43425 -0.46117 -0.01492 0.01685 -0.00001 -0.01068 -0.00509 0.00000 -0.00318 -0.00130 -0.02478 0.01604 0.00024 -0.00004 -0.00052 0.00175 0.00018 0.00043 0.00064 0.00996 -0.00280 -0.01221 0.00000 0.00660 0.03208 -0.03315 -0.06296 -0.00002 0.07102 0.03884 0.00000 0.02383 0.00003 0.04482 -0.00001 -0.02627 -0.06255 -0.00033 0.01226 0.07840 0.00000 0.00001 0.01598 0.01664 0.01911 0.00005 0.01597 0.00004 0.00001 -0.03366 0.00042 0.12037 -0.00002 0.89116 0.05095 -0.00016 -0.51792 -0.00003 0.43228 -0.00723 0.24186 0.84311 0.00119 0.23138 0.36316 -0.00025 -0.47810 -0.22298 0.00030 0.21202 -0.00023 -0.14907 0.00012 -0.48299 0.55502 -0.04005 -0.15059 0.00004 0.00002 0.38560 -0.00093 -0.00003 -0.63177 -0.10330 0.00007 -0.65306 -0.23788 0.00050 0.09995 0.00099 -0.01325 0.06014 -0.07276 0.00016 0.39258 -0.02907 -0.00037 0.85601 0.00178 0.00190 -0.24598 1.07699 -0.00098 -1.36519 -0.00082 0.28286 -0.98434 -0.29296 -0.00012 0.03023 0.46512 -0.00026 -0.00007 0.51348 0.00133 -0.16336 -0.48560 0.28511 0.43715 0.08748 -0.15947 0.00009 -0.02236 0.07009 0.00003 -0.01468 -0.06314 0.00495 -0.00577 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.03619 0.95611 0.81265 1.04148 0.98564 0.46507 0.79429 0.70809 0.02378 0.03287 0.02846 1.03553 0.95708 1.06437 0.74686 1.03051 0.83317 0.36030 0.79304 0.03222 0.01810 0.03276 1.03620 0.95611 0.79111 1.07008 0.97859 0.43354 0.83714 0.69667 0.02238 0.03453 0.02824 1.13228 0.85946 0.94692 0.88259 1.26266 1.00780 1.20083 0.49954 0.21748 0.40645 1.13247 0.85918 0.97729 0.82954 1.01687 1.28499 1.10620 0.34280 0.39781 0.20317 1.17435 0.81392 0.73218 0.43465 0.85869 0.84871 0.88440 -0.03258 0.02443 0.04406 1.17439 0.81413 0.71384 0.86328 0.77279 0.96263 0.88142 0.11793 0.32851 0.20009 1.17438 0.81414 0.71149 0.86903 0.97499 0.74355 0.90060 0.34178 0.10567 0.16421 1.17439 0.81413 0.71382 0.86333 0.76226 0.97540 0.87917 0.10799 0.33772 0.20100 1.17460 0.81388 0.80286 0.22706 0.72743 0.88037 0.84731 0.17213 0.11881 0.06360 0.50415 0.16949 0.50215 0.18798 0.50052 0.17823 0.50051 0.17825 0.50415 0.16946 0.50215 0.18795 0.46609 0.14057 0.2190 1.3622 2.2206 2.6143 -108.5917 -100.3951 -103.7974 1.1784 0.0736 0.1388 -4.3303 3.8663 0.4640 1.1784 0.0736 0.1388 22.3019 167.9978 11.5037 9.3308 52.5794 -17.7123 5.6916 34.5463 11.6356 4.0109 -2526.5237 -1626.1458 -438.8321 33.7401 2.6323 93.3899 -66.2026 8.9178 -27.1853 -755.4218 -502.2448 -399.3480 -22.7116 1.4268 14.9443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.7657099999999 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.573293 0.000000 6.367845 4.575035 0.000000 3.929114 5.588418 3.933366 0.000000 3.968040 4.983467 3.959931 2.324000 0.000000 3.187112 3.164122 3.187498 2.424422 2.497604 0.000000 2.215762 3.546148 4.535582 2.871657 3.551372 1.556371 0.000000 3.554500 2.209734 3.559791 3.734929 2.775354 1.543393 2.594947 0.000000 4.535516 3.543915 2.215404 2.876303 3.548320 1.556132 2.459610 2.595607 0.000000 3.480104 4.537341 3.477700 1.398099 1.245366 1.548576 2.528503 2.482709 2.528220 0.000000 2.703263 4.547793 4.779238 2.526145 3.909821 2.204451 1.098921 3.543064 2.686004 2.756946 0.000000 2.707983 3.029215 4.865597 3.898718 4.479236 2.205218 1.100669 2.857070 2.742003 3.498425 1.820269 0.000000 4.549332 2.709071 3.045653 4.043018 2.735899 2.196451 3.548483 1.098742 2.858021 2.742662 4.380902 3.856687 0.000000 3.033523 2.708544 4.556456 4.040572 2.743001 2.195070 2.852240 1.098869 3.547923 2.744181 3.842059 3.196710 1.804349 0.000000 4.779866 4.544437 2.702911 2.534315 3.910275 2.204703 2.683971 3.543989 1.099023 2.759441 2.439993 3.091180 3.848655 4.380221 0.000000 4.864624 3.023482 2.707769 3.903119 4.475227 2.204116 2.743095 2.854798 1.100629 3.497564 3.096865 2.565511 3.199845 3.852538 1.820161 0.000000 4.490450 6.437781 4.492871 0.994975 2.414949 3.300030 3.780614 4.450553 3.784109 1.971244 3.415867 4.840848 4.635937 4.634803 3.423133 4.844322 0.000000 0.3668814 0.1847313 0.1303867 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2556 NPrTT= 11967 LenC2= 2533 LenP2D= 9143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 4.26D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -378.853263777454 -378.807061816450 0.046201961004 -378.974641790812 -0.167579974362 -378.956953981246 0.017687809565 -379.006120190139 -0.049166208893 -379.022692451972 -0.016572261833 -379.022948044853 -0.000255592881 -379.022965849096 -0.000017804243 -379.022966698028 -0.000000848932 -379.022966762164 -0.000000064136 -379.022966765259 -0.000000003096 -379.022966765350 -0.000000000090 -379.022966765359 -0.000000000009 -379.022966765 13 3.538169310646e+02 -1.831483486838e+03 6.182918647525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24845868. IVT= 61055 IEndB= 61055 NGot= 402653184 MDV= 378762974 LenX= 378762974 LenY= 378748844 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.61723908e-02 5.35944511e-01 8.73632621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 53 53 53 8 8 6 6 6 6 6 1 1 1 1 1 1 1 -0.015231693 0.003917297 -0.005454630 -0.002020996 -0.014348636 0.002650265 0.015580561 -0.000431440 -0.005768219 0.002342903 0.014387558 0.024641018 0.000080602 0.006172312 -0.070161373 0.000424263 0.003726174 -0.009896919 0.002742534 -0.003905255 0.023145813 0.000648264 0.006351896 -0.024057990 -0.003263536 -0.003091768 0.023102184 -0.000744352 -0.009381528 0.048150929 0.000687149 -0.000028890 -0.004302569 0.000686288 0.001301108 -0.003843227 -0.002501495 -0.000406360 0.005746840 0.002463404 -0.001020326 0.005796666 -0.000766466 0.000209148 -0.004159693 -0.000423825 0.001456574 -0.003801107 -0.000703607 -0.004907865 -0.001787990 0.070161373 0.014673111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -379.031942301780 -379.031961074917 -0.000018773137 -379.031961125689 -0.000000050772 -379.031961149582 -0.000000023892 -379.031961248116 -0.000000098535 -379.031961252604 -0.000000004488 -379.031961252662 -0.000000000057 -379.031961252666 -0.000000000004 -379.031961252668 -0.000000000002 -379.031961253 9 3.534174386031e+02 -1.815114247028e+03 6.103329496480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24845002. IVT= 61055 IEndB= 61055 NGot= 402653184 MDV= 378762974 LenX= 378762974 LenY= 378748844 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= 6903 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 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 -18.838081 -18.795934 -10.068048 -9.990281 -9.973068 -9.973055 -9.962192 -1.045737 -0.967092 -0.807530 -0.699580 -0.693942 -0.658635 -0.621297 -0.609828 -0.593712 -0.530493 -0.477939 -0.461315 -0.448847 -0.426771 -0.418461 -0.387236 -0.379080 -0.368629 -0.366369 -0.346770 -0.328010 -0.320126 -0.303589 -0.261674 -0.248915 -0.242674 -0.241376 -0.240800 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0.00026 -0.59187 -0.85474 0.01234 -1.29853 -0.01679 0.20989 -1.11560 -0.32179 -0.00006 0.24017 0.39502 -0.00400 -0.01365 0.47042 -0.29643 0.01243 -0.55196 0.25741 0.42974 0.05910 -0.14483 0.00162 -0.01608 0.06767 0.00023 -0.02514 -0.06639 -0.00049 -0.00615 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.03736 0.95484 0.78618 1.04583 0.99523 0.45506 0.81159 0.74088 0.02251 0.03431 0.02920 1.03682 0.95604 1.06306 0.73709 1.03161 0.83963 0.37571 0.80793 0.03228 0.01713 0.03316 1.03735 0.95486 0.76918 1.06893 0.98908 0.43035 0.84584 0.73103 0.02121 0.03593 0.02897 1.13234 0.85939 0.95129 0.89376 1.26244 1.00726 1.18080 0.50189 0.22213 0.40518 1.13256 0.85911 0.98082 0.85281 1.01100 1.29224 1.06673 0.35884 0.41733 0.21288 1.17440 0.81394 0.73135 0.46710 0.84666 0.84415 0.87757 -0.02982 0.02609 0.04729 1.17447 0.81412 0.71975 0.85088 0.74561 0.96669 0.87153 0.13125 0.31123 0.19963 1.17444 0.81413 0.71887 0.85847 0.98112 0.72044 0.89149 0.32770 0.12593 0.15918 1.17447 0.81412 0.71970 0.85087 0.73717 0.97759 0.86930 0.12611 0.31473 0.20134 1.17469 0.81390 0.80530 0.24355 0.71300 0.86633 0.83517 0.17593 0.11893 0.05210 0.50603 0.17316 0.50401 0.18752 0.50431 0.17339 0.50425 0.17434 0.50603 0.17342 0.50398 0.18764 0.46840 0.13658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I I O O C C C C C H H H H H H H 0.087014 0.069541 0.087285 -0.416488 -0.184321 0.201260 -0.785169 -0.771769 -0.785386 0.201100 0.320818 0.308476 0.322293 0.321407 0.320542 0.308380 0.395019 0.00000 9.13647505e-02 5.91525904e-01 8.95213142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2322 1.5035 2.2754 2.7371 -109.3274 -100.6392 -104.5002 1.2363 0.0957 0.1374 -4.5051 4.1830 0.3221 1.2363 0.0957 0.1374 23.0536 177.7084 7.5214 9.8755 55.1108 -19.9667 5.9643 37.4461 9.6909 4.0743 -2657.9623 -1664.4654 -464.9076 37.0955 2.3613 102.5319 -79.5097 7.9531 -38.0966 -790.7774 -537.9478 -412.8907 -23.3985 -0.1076 17.8439 0 -379.0319613 3.142E-9 2.043E-5 -3.3494531,3.1099899,0.2394632,0.9191721,0.0711646,0.1021419 C01 [X(C5H7I3O2)] 0.0913648 0.5915259 0.8952131 @ -0.000010064 0.000024256 -0.000016927 -0.000033304 -0.000004443 -0.000017283 0.000000785 -0.000027056 -0.000008995 0.000005816 -0.000041504 -0.000049622 0.000019440 -0.000005785 0.000040605 0.000011282 -0.000033683 0.000007298 0.000011023 0.000010945 -0.000015119 -0.000005707 0.000031968 0.000047315 -0.000014728 -0.000008233 0.000001750 0.000016537 0.000052737 0.000017214 0.000008214 -0.000002393 0.000001088 -0.000004305 0.000004805 -0.000004903 -0.000004574 0.000000873 -0.000011825 -0.000008159 0.000015511 -0.000013662 -0.000002581 -0.000018879 -0.000000648 -0.000016471 -0.000012416 -0.000000622 0.000026795 0.000013297 0.000024335 472.7657099999999 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000192184 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7I3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 472.7657099999999 0 1 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24404.inp" -scrdir="/scratch/" chk=000192184-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192184 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 127 127 127 16 16 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000074 0.014732 0.005046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.357812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.3319216780 117 253 117 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.7657099999999 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.573293 0.000000 6.367845 4.575035 0.000000 3.929113 5.588418 3.933366 0.000000 3.968040 4.983468 3.959932 2.323999 0.000000 3.187111 3.164123 3.187498 2.424422 2.497604 0.000000 2.215761 3.546148 4.535582 2.871657 3.551372 1.556371 0.000000 3.554500 2.209734 3.559791 3.734929 2.775355 1.543393 2.594948 0.000000 4.535516 3.543915 2.215404 2.876302 3.548320 1.556132 2.459610 2.595607 0.000000 3.480104 4.537342 3.477700 1.398098 1.245366 1.548576 2.528503 2.482709 2.528219 0.000000 2.703263 4.547793 4.779238 2.526145 3.909820 2.204451 1.098921 3.543064 2.686004 2.756946 0.000000 2.707983 3.029215 4.865597 3.898717 4.479236 2.205217 1.100669 2.857070 2.742003 3.498425 1.820269 0.000000 4.549332 2.709071 3.045653 4.043017 2.735900 2.196451 3.548483 1.098741 2.858021 2.742662 4.380902 3.856686 0.000000 3.033522 2.708544 4.556456 4.040572 2.743001 2.195070 2.852239 1.098869 3.547922 2.744181 3.842059 3.196709 1.804349 0.000000 4.779866 4.544437 2.702911 2.534315 3.910275 2.204702 2.683971 3.543989 1.099023 2.759441 2.439993 3.091179 3.848655 4.380220 0.000000 4.864625 3.023483 2.707768 3.903119 4.475227 2.204116 2.743096 2.854798 1.100629 3.497564 3.096866 2.565511 3.199845 3.852539 1.820161 0.000000 4.490450 6.437781 4.492871 0.994975 2.414948 3.300029 3.780614 4.450552 3.784108 1.971243 3.415866 4.840848 4.635937 4.634803 3.423133 4.844322 0.000000 C5H7I3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.7657099999999 AuxInfo=1/0/N:7,8,9,10,6,1,2,3,4,5/E:(1,2,3)(6,7,8)/CRV:4.3,10.1/rA:17IIIOO1CCCCC3HHHHHHH/rB:;;;;;s1s6;s2s6;s3s6;s4s5s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;; 0.3668813 0.1847313 0.1303867 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= 2556 NPrTT= 11967 LenC2= 2533 LenP2D= 9143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 4.26D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 117 117 117 117 117 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -378.868154360257 -378.786143594518 0.082010765739 -378.962649926499 -0.176506331981 -378.927276074031 0.035373852468 -379.015815470852 -0.088539396821 -379.031295773115 -0.015480302264 -379.031887397234 -0.000591624119 -379.031962226086 -0.000074828852 -379.031965981061 -0.000003754975 -379.031966188610 -0.000000207549 -379.031966204769 -0.000000016158 -379.031966205096 -0.000000000328 -379.031966205107 -0.000000000010 -379.031966205104 0.000000000003 -379.031966205 14 3.534176945898e+02 -1.815114978169e+03 6.103333956964e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24845190. IVT= 61243 IEndB= 61243 NGot= 402653184 MDV= 378762786 LenX= 378762786 LenY= 378748656 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652893 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=24834555. 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= 6903 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.85D-09 XBig12= 2.52D+02 1.24D+01. AX will form 54 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.48D-15 1.85D-09 XBig12= 8.43D+01 3.38D+00. 51 vectors produced by pass 2 Test12= 5.48D-15 1.85D-09 XBig12= 1.28D-01 4.58D-02. 51 vectors produced by pass 3 Test12= 5.48D-15 1.85D-09 XBig12= 2.65D-04 2.06D-03. 38 vectors produced by pass 4 Test12= 5.48D-15 1.85D-09 XBig12= 5.90D-08 3.14D-05. 4 vectors produced by pass 5 Test12= 5.48D-15 1.85D-09 XBig12= 3.26D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 5.48D-15 1.85D-09 XBig12= 3.72D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.578 0.008 124.131 0.023 -7.792 88.470 267.382 0.032 196.791 0.093 -21.954 182.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.500S 2017-10-19T09:02:58.000+02:00 -18.83808 -18.79594 -10.06805 -9.99028 -9.97305 -9.97304 -9.96221 -1.04574 -0.96710 -0.80752 -0.69956 -0.69394 -0.65862 -0.62129 -0.60983 -0.59370 -0.53049 -0.47793 -0.46131 -0.44885 -0.42676 -0.41846 -0.38723 -0.37907 -0.36863 -0.36636 -0.34676 -0.32801 -0.32011 -0.30359 -0.26168 -0.24890 -0.24266 -0.24135 -0.24079 -0.23972 -0.23671 -0.10864 -0.08417 -0.08201 -0.06094 0.00069 0.01833 0.02559 0.02928 0.03407 0.04488 0.04497 0.05298 0.06153 0.06326 0.09230 0.10313 0.11032 0.12388 0.13309 0.14825 0.14877 0.16348 0.17339 0.20139 0.20876 0.22328 0.25527 0.26274 0.28107 0.29870 0.32339 0.32443 0.32662 0.35757 0.38194 0.41669 0.42750 0.44601 0.46043 0.46579 0.51064 0.55176 0.60122 0.66312 0.67023 0.68685 0.71369 0.73750 0.75243 0.76490 0.77993 0.79227 0.80261 0.82905 0.83616 0.85794 0.89219 0.91574 0.97046 1.01912 1.05130 1.08040 1.09090 1.13900 1.14806 1.18887 1.19307 1.24474 1.56773 1.69180 12.33665 12.98811 13.44214 22.35310 22.49422 22.55921 22.56655 22.61179 41.43510 41.51488 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 I I I O O C C C C C H H H H H H H 0.087025 0.069657 0.087253 -0.416545 -0.184360 0.200898 -0.785142 -0.771844 -0.785188 0.201360 0.320817 0.308479 0.322302 0.321420 0.320495 0.308355 0.395017 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I I I O O C C C C C 0.087025 0.069657 0.087253 -0.021528 -0.184360 0.200898 -0.155845 -0.128123 -0.156337 0.201360 0.00000 -1.89995892e-03 -6.85646649e-01 -8.30086081e-01 1.66577601e+02 8.35942366e-03 1.24131273e+02 2.32149662e-02 -7.79227373e+00 8.84702375e+01 -4.9396 -0.0003 -0.0001 -0.0001 4.7996 14.0891 28.4457 38.8306 64.8064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3739 38.7961 64.7935 70.3343 89.4741 119.0746 167.5763 187.0608 198.4626 277.8881 314.8745 397.3056 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