Gaussian 09 GINC-KIMIK2132 CBGUSER 000074320 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 407.91073999999986 0 1 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6236.inp" -scrdir="/scratch/" chk=000074320.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 7 8 9 9 9 10 11 12 13 13 13 7 8 6 12 12 14 7 8 10 11 10 11 14 15 16 13 17 18 19 2.0924 2.0924 1.3658 1.4026 1.2238 1.1617 1.3949 1.3948 1.3949 1.3948 1.3948 1.3949 1.4291 1.0885 1.0885 1.5 1.0927 1.0936 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 7 1 1 6 2 2 6 10 10 11 7 7 9 8 8 9 3 3 4 12 12 12 17 17 18 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 6 10 10 6 11 11 11 14 14 9 15 15 9 16 16 4 13 13 17 18 19 18 19 19 113.9437 119.9945 120.0038 120.0017 121.754 118.2517 119.9943 121.7796 118.2205 119.9999 119.998 120.007 119.995 120.0028 120.4844 119.5128 120.0033 120.4871 119.5096 125.9336 109.8533 124.2131 109.7517 109.3571 109.7389 108.6344 110.6647 108.6638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 5 5 14 14 9 9 16 16 -1 -2 180.0059 estimate D2E/DX2|estimate D2E/DX2 179.996 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 12 12 6 6 3 3 8 8 3 3 7 7 1 1 6 6 2 2 6 6 11 11 14 14 10 10 14 14 3 3 3 4 4 4 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 8 4 13 1 10 1 10 2 11 2 11 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 16 17 18 19 17 18 19 89.9977 -90.0424 -0.1075 179.9973 0.0404 179.9591 -179.9195 -0.0008 0.0515 -179.9552 -179.9887 0.0047 179.913 -0.0765 -0.0085 -179.998 179.9944 0.0157 0.0008 -179.9779 0.014 -179.9964 179.9537 -0.0567 -0.0102 179.9687 -179.9498 0.0291 -60.5905 -179.6679 61.2265 119.5121 0.4347 -118.6709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 4278 NPrTT= 21600 LenC2= 4024 LenP2D= 14057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 5.02D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00762 0.01484 0.01657 0.02082 0.02141 0.02155 0.02156 0.02157 0.02157 0.02157 0.02159 0.02213 0.02461 0.04651 0.05990 0.06628 0.07441 0.12666 0.14267 0.14867 0.15938 0.16000 0.16078 0.16540 0.16949 0.23390 0.23495 0.24381 0.24950 0.24999 0.25013 0.25161 0.25271 0.26568 0.30092 0.32619 0.34518 0.34538 0.34608 0.34987 0.35059 0.41194 0.42524 0.42896 0.46170 0.46482 0.46487 0.47179 0.52794 0.89249 1.23428 RFO step: Lambda=-4.79422043D-08. 1 2 0.00056865 0.00000061 0.00000060 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 4.04075 4.04071 2.66111 2.73885 2.33721 2.25918 2.68070 2.68070 2.65922 2.65923 2.68444 2.68443 2.72011 2.06426 2.06426 2.84243 2.08583 2.07662 2.08596 2.07440 2.09983 2.09982 2.08156 2.09628 2.08019 2.10668 2.09624 2.08024 2.10667 2.09996 2.09158 2.09163 2.08573 2.10643 2.09103 2.08574 2.10641 2.09103 2.13274 1.89322 2.25723 1.91527 1.91716 1.91475 1.92157 1.87355 1.92110 3.14096 3.14040 1.60441 -1.60535 0.00062 -3.14071 -0.05270 3.08089 -3.12684 0.00675 0.05269 -3.08089 3.12683 -0.00675 3.13181 -0.01001 -0.00185 3.13952 -3.13181 0.01002 0.00185 -3.13951 -0.00314 3.13868 -3.14023 0.00158 0.00314 -3.13869 3.14023 -0.00159 -1.02270 -3.13755 1.03170 2.11918 0.00433 -2.10960 0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00010 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00009 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00005 0.00002 0.00005 0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00007 -0.00006 -0.00002 -0.00001 0.00006 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00007 0.00009 0.00005 0.00002 0.00005 0.00005 -0.00014 -0.00002 -0.00002 0.00004 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00004 0.00007 -0.00006 0.00025 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00007 0.00005 0.00000 -0.00006 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00019 0.00002 -0.00007 0.00028 -0.00003 0.00231 0.00044 0.00008 -0.00010 0.00028 -0.00044 0.00017 -0.00016 0.00035 0.00002 -0.00016 0.00016 -0.00034 -0.00001 -0.00020 -0.00010 0.00013 0.00023 0.00018 0.00008 -0.00014 -0.00024 -0.00029 -0.00038 0.00020 0.00010 0.00029 0.00039 -0.00019 -0.00010 -0.00005 0.00016 0.00031 -0.00083 -0.00063 -0.00047 0.00005 0.00005 -0.00011 -0.00011 0.00001 0.00006 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00008 -0.00004 0.00007 -0.00005 0.00025 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00006 0.00003 0.00002 -0.00005 0.00001 -0.00018 0.00001 -0.00005 0.00023 -0.00001 0.00236 0.00048 0.00010 -0.00012 0.00025 -0.00039 0.00011 -0.00022 0.00033 0.00000 -0.00010 0.00022 -0.00032 0.00000 -0.00019 -0.00009 0.00013 0.00023 0.00018 0.00008 -0.00014 -0.00024 -0.00028 -0.00037 0.00021 0.00011 0.00028 0.00038 -0.00021 -0.00011 -0.00005 0.00012 0.00025 -0.00074 -0.00057 -0.00045 4.04080 4.04076 2.66101 2.73874 2.33722 2.25924 2.68072 2.68072 2.65925 2.65926 2.68444 2.68443 2.72010 2.06425 2.06426 2.84251 2.08578 2.07669 2.08591 2.07465 2.09983 2.09982 2.08154 2.09627 2.08021 2.10668 2.09623 2.08024 2.10669 2.09996 2.09162 2.09159 2.08574 2.10636 2.09108 2.08574 2.10636 2.09109 2.13276 1.89324 2.25718 1.91527 1.91699 1.91476 1.92152 1.87378 1.92109 3.14332 3.14087 1.60451 -1.60547 0.00087 -3.14110 -0.05259 3.08067 -3.12650 0.00675 0.05260 -3.08067 3.12651 -0.00675 3.13162 -0.01010 -0.00172 3.13975 -3.13163 0.01010 0.00171 -3.13975 -0.00342 3.13830 -3.14002 0.00170 0.00342 -3.13831 3.14002 -0.00170 -1.02274 -3.13742 1.03195 2.11844 0.00376 -2.11006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.003734 0.000569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.620084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 5 6 6 7 8 9 9 9 10 11 12 13 13 13 7 8 6 12 12 14 7 8 10 11 10 11 14 15 16 13 17 18 19 2.1383 2.1383 1.4082 1.4493 1.2368 1.1955 1.4186 1.4186 1.4072 1.4072 1.4205 1.4205 1.4394 1.0924 1.0924 1.5041 1.1038 1.0989 1.1038 -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 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 6 3 3 7 1 1 6 2 2 6 10 10 11 7 7 9 8 8 9 3 3 4 12 12 12 17 17 18 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 7 8 8 6 10 10 6 11 11 11 14 14 9 15 15 9 16 16 4 13 13 17 18 19 18 19 19 118.8544 120.3112 120.3107 119.2643 120.1081 119.1864 120.7039 120.106 119.189 120.7035 120.319 119.8387 119.8417 119.5037 120.6893 119.807 119.5041 120.6886 119.8073 122.1969 108.4736 129.3295 109.7368 109.8455 109.7069 110.0978 107.3463 110.071 -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 A29 5 14 9 16 -1 179.9639 -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 12 12 6 6 3 3 8 8 3 3 7 7 1 1 6 6 2 2 6 6 11 11 14 14 10 10 14 14 3 3 3 4 4 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 6 6 12 12 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 13 7 8 4 13 1 10 1 10 2 11 2 11 9 15 9 15 9 16 9 16 7 15 7 15 8 16 8 16 17 18 19 17 18 91.9259 -91.9796 0.0353 -179.9496 -3.0193 176.5218 -179.1545 0.3867 3.0192 -176.5219 179.1544 -0.3867 179.4394 -0.5736 -0.1059 179.8811 -179.4392 0.5743 0.106 -179.8805 -0.1799 179.8329 -179.9221 0.0907 0.1799 -179.8335 179.9221 -0.0913 -58.5961 -179.7682 59.1121 121.4203 0.2483 -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 0 0 407.91073999999986 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.102901 0.000000 3.234330 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.03660 0.96984 1.00845 0.76322 1.06287 0.71240 0.36920 0.83152 0.02442 0.01768 0.02317 1.03661 0.96984 1.00870 0.76289 1.06294 0.71275 0.36878 0.83166 0.02440 0.01766 0.02317 1.13230 0.85931 0.94759 0.89452 1.01689 1.29741 1.15094 0.15361 0.46163 0.32478 1.13252 0.85913 0.97981 0.84841 1.30225 1.00000 1.08338 0.38627 0.35655 0.22202 1.16039 0.82963 0.94997 0.75147 1.08264 0.81284 0.83430 0.14770 0.20176 0.21084 1.17429 0.81389 0.77185 0.26072 0.78987 0.94775 0.84992 0.01333 -0.43633 0.13134 1.17442 0.81390 0.73795 0.73145 0.91894 0.83219 0.82413 0.17103 0.00072 0.28898 1.17442 0.81390 0.73796 0.73131 0.91903 0.83217 0.82419 0.17078 0.00085 0.28903 1.17426 0.81402 0.75984 0.34649 0.87906 0.94555 0.83224 -0.05404 -0.33927 0.19966 1.17435 0.81393 0.75596 0.54852 0.91160 0.95058 0.76886 0.08258 0.13666 0.19317 1.17435 0.81393 0.75597 0.54843 0.91164 0.95054 0.76885 0.08238 0.13663 0.19319 1.17465 0.81400 0.81378 0.22530 0.90586 0.71638 0.81906 0.07020 0.15020 0.07460 1.17413 0.81430 0.72820 0.71647 0.85685 0.94784 0.96132 0.13403 0.20493 0.21374 1.17452 0.81361 0.78370 0.29407 0.95886 0.80425 0.81016 0.15224 0.26687 0.20077 0.51242 0.20413 0.51241 0.20413 0.50633 0.23544 0.50722 0.23781 0.50625 0.23541 4.0762 -0.0024 -1.7431 4.4332 -116.8486 -97.9403 -116.5345 0.0008 -0.0511 -0.0124 -6.4075 12.5008 -6.0934 0.0008 -0.0511 -0.0124 99.8001 0.0386 39.0802 -19.7819 0.0017 -3.9678 -40.6187 0.0026 10.1772 -0.0352 -3595.7921 -2359.4468 -367.6363 -0.0560 128.1341 -0.0971 0.0756 25.5697 0.1746 -881.2787 -611.0090 -506.3224 -0.0525 -5.8082 -0.1323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.91073999999986 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.168840 0.000000 3.265047 3.264958 0.000000 4.055879 4.056500 2.353824 0.000000 6.571817 6.571213 6.872680 7.452229 0.000000 3.102858 3.102807 1.408201 2.794168 5.466088 0.000000 2.138271 4.435371 2.451888 3.489351 4.904295 1.418567 0.000000 4.435409 2.138253 2.451878 3.489665 4.903960 1.418564 2.447870 0.000000 4.421385 4.421397 4.238030 5.006325 2.634928 2.831161 2.442760 2.442766 0.000000 3.080109 4.968861 3.740082 4.558735 3.561938 2.455824 1.407199 2.830682 1.420544 0.000000 4.968870 3.080136 3.740077 4.558977 3.561463 2.455820 2.830673 1.407203 1.420540 2.464396 0.000000 3.778206 3.779083 1.449337 1.236799 7.725476 2.460382 3.344877 3.345303 5.135017 4.617096 4.617407 0.000000 4.590896 4.593102 2.396788 2.479962 9.137091 3.723498 4.592636 4.593543 6.516398 5.944736 5.945443 1.504149 0.000000 5.544328 5.544397 5.677278 6.323467 1.195506 4.270583 3.758302 3.758331 1.439422 2.474807 2.474841 6.545638 7.946814 0.000000 3.147229 6.061146 4.626233 5.333671 3.537752 3.448560 2.177738 3.923005 2.180338 1.092359 3.451453 5.438556 6.724037 2.696558 0.000000 6.061156 3.147276 4.626223 5.334029 3.536915 3.448554 3.922997 2.177736 2.180338 3.451456 1.092360 5.439018 6.725135 2.696620 4.349660 0.000000 5.320494 4.170101 2.634055 3.179700 9.382562 3.977172 5.054918 4.606532 6.764742 6.362720 6.010235 2.145250 1.103772 8.193489 7.231154 6.677715 0.000000 5.273789 5.271355 3.355423 2.662181 9.856669 4.575671 5.389351 5.388434 7.276654 6.707274 6.706535 2.142969 1.098900 8.681867 7.452143 7.450963 1.805403 0.000000 4.165916 5.327301 2.637806 3.176828 9.383654 3.979494 4.606192 5.058881 6.766090 6.009949 6.365871 2.144924 1.103844 8.194588 6.676212 7.235072 1.778567 1.805167 0.000000 0.3781539 0.1954935 0.1348585 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4278 NPrTT= 21600 LenC2= 4005 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 5.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -573.054420004211 -572.949128360983 0.105291643229 -573.191351939242 -0.242223578259 -573.226651320114 -0.035299380872 -573.260191267385 -0.033539947271 -573.265584205263 -0.005392937878 -573.266590320864 -0.001006115601 -573.266637165984 -0.000046845120 -573.266645287164 -0.000008121179 -573.266645943094 -0.000000655930 -573.266646058937 -0.000000115843 -573.266646066333 -0.000000007396 -573.266646067125 -0.000000000792 -573.266646067231 -0.000000000106 -573.266646067237 -0.000000000006 -573.266646067 15 5.554915207882e+02 -2.824092758237e+03 9.469830230310e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491746. IVT= 90028 IEndB= 90028 NGot= 4160749568 MDV= 4093048535 LenX= 4093048535 LenY= 4093024990 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.60369172e+00 -9.53063171e-04 -6.85779540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 53 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.008485956 0.011904110 -0.001659844 0.008527751 -0.011895976 -0.001687223 0.017965225 -0.000090398 -0.010149406 -0.021790179 -0.000031481 0.020543578 -0.072382986 0.000007186 0.012707802 -0.016684645 0.000083026 -0.002776446 -0.009211000 0.006133710 0.000518589 -0.009155932 -0.006222084 0.000581273 -0.011145156 -0.000056394 0.002239825 -0.002731101 0.017395114 -0.000181292 -0.002872603 -0.017324310 -0.000144226 0.043248499 0.000146218 -0.002084816 0.000983323 -0.000188524 0.003751688 0.063034330 0.000010385 -0.011081364 -0.001120715 0.002588552 0.000256707 -0.001115292 -0.002568776 0.000240126 0.002381937 -0.003084081 -0.007593379 0.001206397 0.000040302 0.004001040 0.002376190 0.003153420 -0.007482633 0.072382986 0.016004499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.278937363318 -573.278979375545 -0.000042012227 -573.278980007891 -0.000000632346 -573.278980147447 -0.000000139555 -573.278980326763 -0.000000179316 -573.278980332935 -0.000000006173 -573.278980333133 -0.000000000197 -573.278980333225 -0.000000000093 -573.278980333231 -0.000000000006 -573.278980333223 0.000000000008 -573.278980333 10 5.546702246838e+02 -2.792614832403e+03 9.318351554734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491746. IVT= 90028 IEndB= 90028 NGot= 4160749568 MDV= 4093048535 LenX= 4093048535 LenY= 4093024990 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.839356 -18.795863 -14.036325 -10.064061 -10.020972 -9.994807 -9.994788 -9.985430 -9.968178 -9.962666 -9.962646 -9.929840 -1.043183 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0.896169 0.909376 0.959650 0.968640 0.992775 1.008254 1.031882 1.035889 1.045136 1.064747 1.083077 1.161696 1.199137 1.246670 1.265270 1.329254 1.359323 1.616575 1.724378 12.702062 13.740174 22.226454 22.336643 22.462280 22.528938 22.575053 22.590043 22.621682 22.660340 22.741146 31.463720 41.490755 41.518528 29.114867 29.116459 22.048091 15.958515 15.956292 15.955487 15.957383 15.955340 15.947612 15.953036 15.954981 15.954605 2.497996 2.799603 2.095792 1.679039 1.697884 1.374420 1.519364 0.713620 0.927153 1.670326 1.333157 1.836432 1.318949 1.351678 1.706822 1.858578 1.257464 1.599639 1.149626 1.317847 1.147213 1.328716 1.723780 1.423633 1.272829 1.545833 1.978013 1.463645 0.985053 2.229705 1.309459 1.549435 1.030385 0.687893 1.254225 0.827237 1.436971 1.502246 1.424688 1.356917 2.194245 1.829521 1.884684 0.592234 0.414688 0.247108 0.440760 0.368626 0.202662 2.083444 1.599436 1.698732 1.340961 1.276659 1.500866 1.136733 1.488337 1.045064 2.652750 1.349665 0.809922 1.797295 1.305033 1.338420 1.144720 1.234805 1.314585 1.624801 1.363546 1.480752 1.464364 2.121783 1.423488 1.611443 1.700925 2.504226 1.934208 1.907336 2.064099 1.917286 1.317288 1.667718 1.942175 1.544829 1.599395 1.862535 2.337168 1.515165 2.559639 3.068890 2.174777 2.027736 3.175526 2.176106 2.426633 2.008722 2.279641 2.098797 2.289634 2.315174 1.363531 1.267540 2.673979 2.669878 3.136343 3.133872 2.526051 2.521470 3.018115 2.944229 2.743287 2.914697 2.861303 2.175026 2.874508 2.865714 2.249910 2.694696 2.315993 2.112347 2.590288 2.929423 3.773360 2.838967 5.137189 5.396785 2.818518 2.987764 57.391249 57.402878 57.396065 57.338522 57.401252 57.387626 57.392079 57.377594 57.380955 80.058848 105.844164 105.843636 5.546702246838D+02 PT896.700S Tue Jun 6 17:59:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I O O N C C C C C C C C C H H H H H 0.180625 0.180596 -0.238969 -0.170349 0.018460 0.683360 -0.493724 -0.493654 0.442202 -0.336206 -0.335914 0.235975 -0.751814 -0.259042 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0.13430 0.26857 0.20739 0.50954 0.20934 0.50953 0.20932 0.50084 0.23499 0.50435 0.24189 0.50080 0.23504 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I O O N C C C C C C C C C H H H H H 0.165822 0.165879 -0.283627 -0.173762 -0.002292 0.650238 -0.453427 -0.453535 0.411045 -0.323191 -0.323246 0.259281 -0.736091 -0.247448 0.281125 0.281140 0.264166 0.253759 0.264163 0.00000 1.74217570e+00 3.86473375e-04 -6.64252457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4282 0.0010 -1.6884 4.7391 -115.5747 -98.7599 -117.1598 0.0104 -1.7567 -0.0008 -5.0766 11.7382 -6.6617 0.0104 -1.7567 -0.0008 123.3225 0.0989 21.4817 -19.5921 0.0294 -7.5161 -42.0434 0.0329 5.6432 -0.0017 -3801.1827 -2426.9347 -346.1425 0.1335 46.1093 -0.0515 0.0764 -24.7756 0.1000 -920.5358 -640.5716 -515.0365 -0.0224 -17.4031 -0.0733 0 -573.2789803 5.401E-9 2.811E-5 -3.7742998,8.727084,-4.9527842,0.0077101,-1.3060849,-0.0005715 C01 [X(C9H5I2N1O2)] 1.7421757 0.0003865 -0.6642525 @ 0.000007111 0.000005902 -0.000005503 0.000006404 -0.000005782 -0.000005617 -0.000036691 0.000003718 0.000051890 -0.000002812 0.000000485 0.000012856 -0.000096606 0.000021786 0.000020237 0.000067568 0.000002377 -0.000019919 -0.000011455 0.000001665 0.000012845 -0.000011850 0.000001442 0.000012819 0.000002013 0.000031124 0.000034465 -0.000012273 -0.000002893 -0.000008581 -0.000021155 -0.000005798 -0.000007892 -0.000013263 -0.000009160 -0.000037136 0.000016257 0.000010199 -0.000075282 0.000102096 -0.000049099 -0.000021518 0.000007254 0.000001865 -0.000003373 0.000006765 -0.000002162 -0.000003701 -0.000006831 -0.000000398 0.000014851 0.000003582 0.000000316 0.000017474 -0.000006114 -0.000005587 0.000011085 407.91073999999986 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000074320 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H5I2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.91073999999986 0 1 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7135.inp" -scrdir="/scratch/" chk=000074320-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 127 127 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 126.9004000 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000101 0.000028 0.006967 0.001831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.213783e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.8304673981 152 346 152 48 48 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.91073999999986 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.168839 0.000000 3.265047 3.264958 0.000000 4.055879 4.056500 2.353825 0.000000 6.571817 6.571212 6.872681 7.452228 0.000000 3.102857 3.102807 1.408201 2.794168 5.466088 0.000000 2.138271 4.435370 2.451888 3.489351 4.904296 1.418566 0.000000 4.435410 2.138253 2.451879 3.489665 4.903960 1.418565 2.447870 0.000000 4.421385 4.421397 4.238031 5.006325 2.634928 2.831161 2.442760 2.442765 0.000000 3.080109 4.968861 3.740083 4.558735 3.561938 2.455824 1.407199 2.830683 1.420544 0.000000 4.968869 3.080136 3.740077 4.558976 3.561463 2.455820 2.830673 1.407203 1.420540 2.464396 0.000000 3.778206 3.779084 1.449337 1.236799 7.725477 2.460383 3.344877 3.345304 5.135018 4.617096 4.617407 0.000000 4.590896 4.593102 2.396788 2.479962 9.137091 3.723498 4.592636 4.593543 6.516398 5.944736 5.945442 1.504148 0.000000 5.544328 5.544397 5.677278 6.323466 1.195506 4.270583 3.758302 3.758331 1.439422 2.474807 2.474841 6.545638 7.946814 0.000000 3.147228 6.061146 4.626234 5.333671 3.537753 3.448560 2.177738 3.923006 2.180339 1.092359 3.451453 5.438557 6.724036 2.696558 0.000000 6.061155 3.147276 4.626222 5.334028 3.536916 3.448553 3.922997 2.177735 2.180338 3.451456 1.092360 5.439018 6.725134 2.696620 4.349660 0.000000 5.320494 4.170102 2.634055 3.179700 9.382562 3.977172 5.054918 4.606533 6.764742 6.362720 6.010235 2.145250 1.103772 8.193489 7.231154 6.677714 0.000000 5.273789 5.271355 3.355423 2.662181 9.856669 4.575671 5.389350 5.388435 7.276654 6.707274 6.706534 2.142969 1.098900 8.681867 7.452143 7.450963 1.805404 0.000000 4.165916 5.327301 2.637805 3.176829 9.383654 3.979494 4.606192 5.058881 6.766090 6.009949 6.365871 2.144924 1.103844 8.194588 6.676212 7.235072 1.778568 1.805168 0.000000 C9H5I2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.91073999999986 AuxInfo=1/0/N:13,10,11,14,12,9,7,8,6,1,2,5,4,3/E:(2,3)(7,8)(10,11)/CRV:2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:19IIOO1N1C3C3C3C3C3C3C3CC2HHHHH/rB:;;;;s3;s1s6;s2s6;;s7s9;s8s9;s3s4;s12;s5s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.3781539 0.1954936 0.1348586 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= 4278 NPrTT= 21600 LenC2= 4005 LenP2D= 13932. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 152 RedAO= T EigKep= 5.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -573.080453735548 -572.947371631811 0.133082103738 -573.198804176629 -0.251432544818 -573.239353975195 -0.040549798566 -573.271424413737 -0.032070438542 -573.277735985531 -0.006311571794 -573.278899224787 -0.001163239256 -573.278964746469 -0.000065521682 -573.278980167383 -0.000015420914 -573.278980663073 -0.000000495690 -573.278980904179 -0.000000241106 -573.278980915648 -0.000000011468 -573.278980917707 -0.000000002059 -573.278980918018 -0.000000000312 -573.278980918071 -0.000000000053 -573.278980918066 0.000000000005 -573.278980918 16 5.546702248859e+02 -2.792614824076e+03 9.318351508737e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491990. IVT= 90272 IEndB= 90272 NGot= 4160749568 MDV= 4093048291 LenX= 4093048291 LenY= 4093024746 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749222 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=69407725. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 8.32D-15 1.67D-09 XBig12= 4.47D+02 9.85D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.32D-15 1.67D-09 XBig12= 2.19D+02 5.00D+00. 57 vectors produced by pass 2 Test12= 8.32D-15 1.67D-09 XBig12= 2.26D+00 2.17D-01. 57 vectors produced by pass 3 Test12= 8.32D-15 1.67D-09 XBig12= 6.05D-03 1.34D-02. 51 vectors produced by pass 4 Test12= 8.32D-15 1.67D-09 XBig12= 1.74D-06 1.65D-04. 17 vectors produced by pass 5 Test12= 8.32D-15 1.67D-09 XBig12= 5.34D-10 2.90D-06. 3 vectors produced by pass 6 Test12= 8.32D-15 1.67D-09 XBig12= 9.39D-14 3.76D-08. 1 vectors produced by pass 7 Test12= 8.32D-15 1.67D-09 XBig12= 1.87D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.503 -0.028 209.483 -0.009 9.604 68.416 354.348 -0.058 388.536 -0.023 32.308 127.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT625.900S Tue Jun 6 18:01:27 2017 -18.83936 -18.79586 -14.03633 -10.06406 -10.02097 -9.99481 -9.99479 -9.98543 -9.96818 -9.96267 -9.96265 -9.92984 -1.04318 -0.97589 -0.85914 -0.83590 -0.75357 -0.75070 -0.71305 -0.66764 -0.66273 -0.63037 -0.58250 -0.56495 -0.51493 -0.48839 -0.46585 -0.44818 -0.43475 -0.42598 -0.41092 -0.39840 -0.39214 -0.38074 -0.36463 -0.36210 -0.34937 -0.33219 -0.31942 -0.31489 -0.31031 -0.29763 -0.27375 -0.26522 -0.26098 -0.25581 -0.24322 -0.24036 -0.10955 -0.10785 -0.08886 -0.08040 -0.07664 -0.02927 -0.00249 0.01233 0.02906 0.03405 0.03543 0.04134 0.04688 0.06195 0.07118 0.07869 0.10648 0.11572 0.13380 0.14364 0.14399 0.15880 0.16109 0.17095 0.17687 0.21574 0.22608 0.24440 0.24718 0.25254 0.25701 0.26048 0.27608 0.29104 0.31305 0.31543 0.31886 0.32617 0.34234 0.35520 0.36068 0.37728 0.37862 0.38612 0.38934 0.41621 0.41993 0.42812 0.44256 0.44558 0.46575 0.48589 0.48590 0.49277 0.53060 0.56563 0.59735 0.60250 0.61419 0.61645 0.62114 0.64523 0.67670 0.70040 0.74998 0.76645 0.77908 0.81739 0.82832 0.85077 0.85976 0.89617 0.90938 0.95965 0.96864 0.99277 1.00825 1.03188 1.03589 1.04514 1.06475 1.08308 1.16169 1.19914 1.24667 1.26527 1.32925 1.35932 1.61657 1.72438 12.70206 13.74017 22.22645 22.33664 22.46228 22.52894 22.57505 22.59004 22.62168 22.66034 22.74115 31.46372 41.49076 41.51853 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 I I O O N C C C C C C C C C H H H H H 0.165819 0.165881 -0.283631 -0.173767 -0.002292 0.650244 -0.453426 -0.453545 0.411046 -0.323190 -0.323244 0.259289 -0.736090 -0.247448 0.281124 0.281140 0.264166 0.253759 0.264164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I I O O N C C C C C C C C C 0.165819 0.165881 -0.283631 -0.173767 -0.002292 0.650244 -0.453426 -0.453545 0.411046 -0.042066 -0.042104 0.259289 0.045998 -0.247448 0.00000 1.52272633e-03 -1.74088149e+00 -6.67615084e-01 1.97502685e+02 -2.81774544e-02 2.09483165e+02 -9.12642672e-03 9.60427916e+00 6.84164904e+01 -6.2382 -0.0003 0.0001 0.0002 4.5493 6.8266 33.6322 38.2359 45.1297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4887 38.2115 44.8982 80.5227 93.9278 98.6881 100.0152 133.7943 166.9076 192.4230 224.4294 270.2956 298.2198 302.5779 438.1579 455.7181 466.6228 492.5619 538.6258 584.0569 590.6931 619.5760 669.3545 699.2306 762.9648 812.0720 873.0445 901.2037 904.3429 980.4504 1031.4329 1040.7875 1140.9657 1195.8469 1203.8559 1222.7408 1339.8782 1373.5991 1383.7081 1420.6476 1449.6064 1450.9588 1523.6786 1574.8873 1709.0883 2185.1944 3009.4056 3097.1447 3148.4770 3181.6636 3184.1546 9.6395 8.5236 2.2918 13.4256 21.6014 4.2062 1.5975 9.6964 4.5240 12.4684 10.9652 9.6402 9.2044 4.9591 5.6910 6.4487 7.3976 5.1290 3.5237 7.4799 7.1496 4.8328 4.0613 10.0381 7.4467 9.2213 8.5773 1.3601 1.5714 2.3459 4.2340 1.6381 2.6099 2.0215 1.7477 6.6286 4.8031 3.6210 1.2361 3.6021 1.0459 1.0554 8.9636 6.8050 10.7264 12.6305 1.0368 1.0972 1.1014 1.0932 1.0942 0.0064 0.0073 0.0027 0.0513 0.1123 0.0241 0.0094 0.1023 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