Gaussian 09 GINC-KIMIK2030 CBGUSER 000133825 EM64L-G09RevD.01 8-Jul-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 179.53679999999997 0 1 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9084.inp" -scrdir="/scratch/" chk=000133825.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 000133825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 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 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 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 18 12 19 12 6 7 8 12 13 14 9 10 15 11 16 11 17 1.7209 1.3626 0.9725 1.3592 0.9811 1.2233 1.4933 1.3949 1.3948 1.5154 1.0962 1.0972 1.395 1.3949 1.0869 1.3949 1.0876 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 6 6 7 5 5 5 12 12 13 2 2 5 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 7 8 8 12 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 9 10 10 4 6 6 109.0904 111.8474 120.7343 119.2568 120.0088 113.4247 110.6187 109.5446 108.4095 107.8808 106.7079 120.7474 119.2523 120.0003 119.9916 120.796 119.2121 119.9925 119.9923 120.0152 120.0092 119.1912 120.7996 120.0271 119.9753 119.9976 122.9844 111.8022 125.2134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 2 2 5 5 5 5 15 15 7 7 16 16 8 8 17 17 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 9 4 6 12 13 14 12 13 14 2 9 2 9 10 15 10 15 3 4 3 4 3 4 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 -179.9649 -0.0273 0.0327 179.9594 89.8745 -32.1807 -149.5365 -89.9995 147.9453 30.5895 0.0652 -179.8719 179.9383 0.0011 179.8772 0.0498 0.0023 -179.8252 177.8068 -2.2684 -58.9168 121.008 56.2819 -123.7933 -179.9396 0.0183 -0.0015 179.9564 -0.0053 -179.9398 179.8249 -0.1096 179.9146 -0.0015 -0.0433 -179.9594 -179.9113 0.0049 0.0221 179.9383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 4095 NPrTT= 20775 LenC2= 3764 LenP2D= 13121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.25D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00351 0.01324 0.01656 0.02152 0.02156 0.02156 0.02156 0.02157 0.02178 0.02215 0.02247 0.02363 0.04027 0.05061 0.06433 0.10100 0.13790 0.14302 0.15971 0.16004 0.16030 0.16673 0.18345 0.22149 0.22479 0.24467 0.24755 0.24995 0.25013 0.25808 0.26420 0.28667 0.31033 0.33864 0.34057 0.34328 0.35134 0.35194 0.35617 0.42347 0.42659 0.46218 0.46473 0.46862 0.49633 0.51365 0.51687 0.52908 0.53856 0.93106 RFO step: Lambda=-4.63720244D-08. 1 2 3 0.00104977 0.00000182 0.00000000 0.00000163 0.00000008 0.00000008 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 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 3.44817 2.65286 1.86803 2.65668 1.88131 2.35501 2.85652 2.68395 2.66628 2.88432 2.08795 2.08954 2.67127 2.67415 2.07103 2.65899 2.07028 2.65627 2.06472 1.94766 1.90207 2.09042 2.13506 2.05766 1.97791 1.94501 1.93717 1.86290 1.87295 1.86194 2.02624 2.13453 2.12232 2.13009 2.07737 2.07571 2.06314 2.11755 2.10250 2.05874 2.11518 2.10926 2.06671 2.08206 2.13441 2.13144 1.91454 2.23703 -3.06164 0.09397 -0.00447 -3.12772 1.27935 -0.82228 -2.89488 -1.85164 2.32991 0.25732 0.02160 -3.13391 -3.13013 -0.00245 3.13199 -0.00350 0.00081 -3.13467 -3.00454 0.15681 -0.85694 2.30441 1.13379 -1.98804 3.13085 -0.01175 0.00404 -3.13856 -0.00083 -3.13883 3.13466 -0.00335 3.14098 -0.00410 0.00038 3.13850 3.14061 0.00252 -0.00456 3.14054 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00010 -0.00002 0.00002 -0.00002 -0.00009 0.00003 -0.00013 -0.00003 -0.00004 -0.00006 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 -0.00006 -0.00008 -0.00003 -0.00018 -0.00003 -0.00004 -0.00003 0.00007 -0.00012 -0.00001 -0.00016 0.00011 0.00009 0.00012 0.00002 -0.00007 0.00006 -0.00008 0.00003 0.00005 -0.00017 0.00013 0.00003 -0.00005 0.00001 0.00004 -0.00008 -0.00008 0.00016 0.00001 0.00012 -0.00013 -0.00189 -0.00239 0.00011 0.00012 0.00041 0.00036 0.00032 0.00056 0.00051 0.00048 -0.00057 -0.00007 -0.00072 -0.00022 0.00007 -0.00006 0.00022 0.00009 0.00095 0.00095 0.00093 0.00093 0.00116 0.00117 0.00059 0.00058 0.00006 0.00005 -0.00006 0.00006 0.00007 0.00019 0.00004 0.00011 0.00006 0.00012 -0.00004 -0.00011 -0.00016 -0.00023 -0.00002 -0.00006 0.00002 -0.00003 0.00003 0.00002 0.00008 0.00007 0.00001 0.00010 0.00002 0.00002 0.00004 0.00004 0.00001 0.00004 0.00005 0.00004 0.00003 0.00013 0.00014 -0.00004 0.00004 0.00000 0.00006 -0.00001 -0.00002 0.00003 -0.00006 -0.00001 -0.00005 0.00009 -0.00005 0.00001 0.00001 -0.00002 0.00007 -0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00006 -0.00240 -0.00213 -0.00006 0.00008 -0.00074 -0.00082 -0.00079 -0.00099 -0.00106 -0.00103 0.00029 0.00002 0.00052 0.00026 -0.00001 0.00009 -0.00026 -0.00015 0.00111 0.00126 0.00115 0.00130 0.00113 0.00128 -0.00046 -0.00039 -0.00018 -0.00011 0.00017 -0.00005 0.00007 -0.00015 0.00008 0.00009 0.00001 0.00002 -0.00007 -0.00009 0.00015 0.00014 0.00015 0.00003 0.00001 0.00000 0.00001 -0.00007 0.00010 -0.00006 -0.00002 0.00006 -0.00004 0.00001 0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00011 -0.00008 0.00001 0.00007 -0.00006 -0.00003 -0.00018 0.00014 0.00003 0.00011 -0.00003 0.00002 0.00001 -0.00007 0.00004 0.00003 -0.00009 0.00011 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 -0.00005 0.00009 0.00000 0.00007 -0.00007 -0.00429 -0.00452 0.00005 0.00019 -0.00033 -0.00045 -0.00046 -0.00043 -0.00055 -0.00056 -0.00029 -0.00005 -0.00020 0.00004 0.00006 0.00003 -0.00004 -0.00006 0.00205 0.00221 0.00208 0.00224 0.00229 0.00245 0.00013 0.00019 -0.00012 -0.00006 0.00011 0.00001 0.00014 0.00004 0.00012 0.00020 0.00007 0.00014 -0.00012 -0.00020 -0.00002 -0.00010 3.44832 2.65290 1.86803 2.65667 1.88132 2.35494 2.85662 2.68389 2.66627 2.88438 2.08791 2.08955 2.67130 2.67419 2.07101 2.65900 2.07027 2.65624 2.06472 1.94761 1.90218 2.09034 2.13507 2.05773 1.97785 1.94499 1.93700 1.86304 1.87299 1.86206 2.02621 2.13455 2.12234 2.13002 2.07741 2.07574 2.06305 2.11766 2.10248 2.05872 2.11517 2.10929 2.06666 2.08201 2.13450 2.13144 1.91461 2.23696 -3.06593 0.08945 -0.00442 -3.12752 1.27901 -0.82274 -2.89534 -1.85207 2.32936 0.25676 0.02132 -3.13396 -3.13032 -0.00241 3.13204 -0.00346 0.00077 -3.13473 -3.00249 0.15902 -0.85486 2.30665 1.13609 -1.98559 3.13098 -0.01156 0.00392 -3.13862 -0.00072 -3.13882 3.13479 -0.00331 3.14110 -0.00389 0.00045 3.13864 3.14049 0.00233 -0.00458 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004587 0.001050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.054001e-07 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 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 7 18 12 19 12 6 7 8 12 13 14 9 10 15 11 16 11 17 1.8247 1.4038 0.9885 1.4059 0.9955 1.2462 1.5116 1.4203 1.4109 1.5263 1.1049 1.1057 1.4136 1.4151 1.0959 1.4071 1.0955 1.4056 1.0926 -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 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 7 12 6 6 7 5 5 5 12 12 13 2 2 5 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 7 8 8 12 13 14 13 14 14 5 9 9 10 15 15 11 16 16 11 17 17 9 10 10 4 6 6 111.593 108.9805 119.7723 122.3298 117.8952 113.3258 111.4411 110.9919 106.7361 107.3124 106.6815 116.0952 122.2996 121.6002 122.0451 119.0248 118.9292 118.2091 121.3265 120.4644 117.9571 121.1911 120.8514 118.4136 119.2933 122.2929 122.1228 109.6952 128.1722 -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 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 18 18 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 13 13 14 14 2 2 5 5 5 5 15 15 7 7 16 16 8 8 17 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 9 4 6 12 13 14 12 13 14 2 9 2 9 10 15 10 15 3 4 3 4 3 4 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 -175.4192 5.3843 -0.256 -179.2051 73.3011 -47.1135 -165.8645 -106.0913 133.4942 14.7431 1.2378 -179.5596 -179.3432 -0.1405 179.4496 -0.2003 0.0464 -179.6035 -172.1476 8.9845 -49.0989 132.0331 64.9615 -113.9064 179.3845 -0.6733 0.2317 -179.8261 -0.0477 -179.8419 179.6025 -0.1917 179.9646 -0.2347 0.0219 179.8226 179.9435 0.1445 -0.2615 -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|-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 0 179.53679999999997 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22405 0.97430 1.00995 1.08722 0.92408 1.78414 1.80359 1.80131 0.22822 0.22687 0.22760 0.69353 0.93855 0.90353 0.54736 0.95122 0.93783 1.13222 0.85951 0.94575 0.88182 1.19178 0.99780 1.29843 0.40350 0.20432 0.49952 1.13228 0.85945 0.95120 0.86743 1.01839 1.26617 1.19419 0.20873 0.50539 0.39253 1.13249 0.85919 0.97573 0.83898 1.29161 1.01422 1.09071 0.43555 0.35965 0.21270 1.17426 0.81400 0.75178 0.34364 0.89663 0.91435 0.82447 -0.11903 -0.15991 0.17067 1.17414 0.81413 0.72332 0.71196 0.87731 0.96250 0.89433 0.09035 0.24654 0.16212 1.17435 0.81386 0.77584 0.28969 0.91597 0.82569 0.83223 -0.00924 0.00270 0.17253 1.17437 0.81402 0.75620 0.52002 0.91950 0.93190 0.77699 0.08687 0.12566 0.23804 1.17424 0.81405 0.74181 0.52293 0.90649 0.92260 0.84049 0.06065 0.14956 0.25691 1.17431 0.81409 0.74923 0.50352 0.91711 0.92393 0.80408 0.03996 0.10084 0.20852 1.17436 0.81397 0.75310 0.60853 0.79982 0.96321 0.83810 -0.06417 0.03929 0.22230 1.17461 0.81401 0.81147 0.19597 0.82223 0.72465 0.90798 0.07281 0.18365 0.10695 0.50667 0.20864 0.50995 0.23529 0.51891 0.23500 0.51508 0.24594 0.51585 0.23099 0.49107 0.14517 0.47758 0.14246 -1.0089 -0.8938 -1.2367 1.8293 -73.1677 -64.3408 -80.9087 -5.2867 -0.9703 -3.6147 -0.3620 8.4649 -8.1030 -5.2867 -0.9703 -3.6147 -156.7244 -22.4712 -14.5323 -11.2759 2.8375 19.0548 -26.8731 -3.8858 -0.8114 -1.8451 -2666.9132 -406.1112 -259.3388 -60.3840 -192.0100 -48.3386 -19.6320 -34.4965 0.5516 -544.3236 -532.6369 -130.7498 4.7616 -14.2403 -5.8752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.251177 0.000000 8.249590 4.081702 0.000000 6.642055 3.387676 2.322213 0.000000 4.647735 2.396249 3.751220 2.929405 0.000000 6.158975 2.788988 2.398415 2.496764 1.511605 0.000000 4.097559 1.403835 4.435750 3.369834 1.420287 2.536589 0.000000 4.104337 3.683359 4.758229 3.765767 1.410936 2.560639 2.425502 0.000000 2.784379 2.467731 5.798031 4.437502 2.473747 3.848085 1.413576 2.821430 0.000000 2.795569 4.229365 6.054187 4.751322 2.472245 3.867307 2.826809 1.415098 2.463535 0.000000 1.824694 3.726971 6.458902 5.001759 2.823069 4.334418 2.420421 2.417305 1.407078 1.405640 0.000000 6.893301 3.159138 1.405852 1.246217 2.538051 1.526319 3.232724 3.542874 4.524435 4.756581 5.122863 0.000000 6.635278 2.600151 2.532187 3.210012 2.174117 1.104897 2.778509 3.360958 4.145557 4.565693 4.843618 2.126429 0.000000 6.654017 3.861916 2.666196 3.131461 2.169134 1.105738 3.446959 2.682222 4.633494 4.090792 4.855417 2.134658 1.773371 0.000000 4.964207 4.559499 4.764608 4.041616 2.166176 2.769499 3.420099 1.095940 3.917352 2.168866 3.409594 3.713013 3.652606 2.443184 0.000000 2.906827 2.744809 6.502218 5.118116 3.470143 4.728758 2.192882 3.916931 1.095545 3.451179 2.177888 5.283530 4.882187 5.599794 5.012838 0.000000 2.932447 5.321904 6.894323 5.585957 3.462671 4.749612 3.919400 2.190379 3.451338 1.092603 2.178250 5.624483 5.498358 4.788517 2.511210 4.349120 0.000000 5.200007 0.988517 4.924130 4.082498 3.245360 3.773625 1.992311 4.412126 2.539887 4.712669 3.931751 4.031312 3.555280 4.846218 5.370129 2.396472 5.790718 0.000000 8.809699 4.642333 0.995547 2.395027 4.491566 3.269936 5.069987 5.467798 6.379156 6.706237 7.065314 1.969253 3.467494 3.562279 5.479231 7.021313 7.532239 5.387285 0.000000 2.0937892 0.3760957 0.3503419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 137 137 137 138 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 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 13034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 136 136 136 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.754124446862 -993.731045644792 0.023078802070 -993.935772865037 -0.204727220244 -993.784377529024 0.151395336013 -994.008383469952 -0.224005940928 -994.032979059712 -0.024595589760 -994.034544323507 -0.001565263795 -994.034657988026 -0.000113664519 -994.034673212387 -0.000015224361 -994.034675780694 -0.000002568307 -994.034677779548 -0.000001998854 -994.034677887998 -0.000000108451 -994.034677891090 -0.000000003091 -994.034678013861 -0.000000122771 -994.034678021755 -0.000000007895 -994.034678021857 -0.000000000101 -994.034678021895 -0.000000000039 -994.034678021903 -0.000000000008 -994.034678022 18 9.911219107668e+02 -3.838349758110e+03 1.105579424226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.96944661e-01 -3.51657676e-01 -4.86538510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044191280 0.001034981 0.010899146 -0.027111053 -0.013113696 -0.005151946 -0.022476658 -0.001414334 -0.021842296 0.009455131 0.005415042 0.040548019 -0.020312953 0.003906364 -0.005975949 -0.005986103 -0.001359823 -0.007269510 0.016380713 0.014216446 0.003059457 0.005712953 -0.001789099 0.001659778 0.012313472 -0.003040980 0.003136883 0.007151111 0.017174606 -0.000828842 -0.032433112 -0.001676949 -0.007724860 0.016440925 -0.005805736 -0.019456609 -0.004113195 -0.004759596 -0.001901528 -0.003811493 0.002893024 -0.004075624 -0.004002389 0.003444947 -0.001589998 0.004488942 -0.005294592 0.002058358 0.004673893 0.003349566 0.000638453 0.004849813 -0.014525369 0.003848374 -0.005411280 0.001345199 0.009968695 0.044191280 0.013058007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -994.047858012999 -994.047895758721 -0.000037745722 -994.047895860480 -0.000000101759 -994.047895949574 -0.000000089094 -994.047896091536 -0.000000141962 -994.047896105931 -0.000000014395 -994.047896106053 -0.000000000123 -994.047896106082 -0.000000000028 -994.047896106110 -0.000000000028 -994.047896106 9 9.902986038964e+02 -3.814658576667e+03 1.094278605025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 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 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 -100.706320 -18.812102 -18.809944 -18.769709 -10.042171 -9.986638 -9.975294 -9.931327 -9.929017 -9.928728 -9.925215 -9.920846 -9.185341 -7.011120 -6.997357 -6.997035 -1.018563 -0.988415 -0.939229 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2.705817 2.809812 2.682862 2.343872 2.484114 2.942704 2.582396 3.081554 2.586115 2.679508 2.729494 2.743615 2.899634 2.726406 2.754435 2.931868 2.800472 2.988278 2.816460 2.991726 2.973649 2.939845 2.922292 2.795139 3.018296 2.855610 3.053151 3.002295 2.647233 2.741138 2.885827 2.968310 4.854243 5.190814 5.087562 16.519035 16.517851 16.578606 34.858390 57.408608 57.399973 57.405612 57.407781 57.404415 57.390720 57.390903 57.384064 105.855015 105.845021 105.843088 561.919036 9.902986038964D+02 PT1068.100S Sat Jul 8 00:35:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.007160 -0.414634 -0.395769 -0.210856 0.389139 -0.656693 0.206363 -0.343579 -0.389740 -0.235598 -0.148523 0.185652 0.284687 0.254761 0.246096 0.238977 0.253162 0.363760 0.379955 0.00000 -9.98664 -9.97529 -9.93133 -9.92902 -9.92873 -9.92522 -9.92085 -9.18534 -7.01112 -6.99736 -6.99704 -1.01856 -0.98842 -0.93923 -0.81552 -0.77298 -0.72250 -0.69378 -0.65734 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97459 1.01040 1.08762 0.93009 1.78290 1.80329 1.80135 0.22887 0.22727 0.22792 0.67038 0.93017 0.90004 0.58869 0.97182 0.95786 1.13229 0.85946 0.94679 0.89998 1.17996 1.00026 1.27844 0.42278 0.22759 0.49070 1.13238 0.85937 0.95468 0.89110 1.00684 1.26416 1.17096 0.23291 0.51429 0.39064 1.13255 0.85914 0.97899 0.85034 1.28576 1.01583 1.07206 0.44294 0.36776 0.21441 1.17432 0.81404 0.75167 0.37199 0.88891 0.89981 0.81735 -0.11866 -0.14999 0.16557 1.17418 0.81414 0.72272 0.71939 0.86763 0.95856 0.88607 0.08578 0.24199 0.15686 1.17445 0.81388 0.77361 0.35094 0.88736 0.81361 0.82716 -0.01888 0.00447 0.17768 1.17441 0.81405 0.75530 0.54191 0.90824 0.92214 0.77665 0.07913 0.14588 0.24558 1.17428 0.81410 0.74214 0.53466 0.89315 0.91978 0.83686 0.05399 0.14792 0.25491 1.17435 0.81413 0.74995 0.51907 0.91001 0.91519 0.80214 0.06498 0.09371 0.20547 1.17452 0.81397 0.75205 0.64151 0.75301 0.94762 0.82770 -0.04567 -0.01547 0.21551 1.17473 0.81399 0.81269 0.23118 0.80587 0.70407 0.89758 0.07082 0.18729 0.09383 0.50204 0.21970 0.50599 0.23599 0.51504 0.24579 0.50891 0.24167 0.51121 0.23174 0.48200 0.15299 0.47331 0.14960 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.061127 -0.438259 -0.417343 -0.219785 0.384983 -0.627345 0.195712 -0.363295 -0.371791 -0.249001 -0.064737 0.207949 0.278261 0.258022 0.239172 0.249424 0.257048 0.365014 0.377097 0.00000 -5.00558032e-01 -3.84395447e-01 -4.66940909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2723 -0.9770 -1.1868 1.9955 -77.0569 -63.7059 -81.0116 -2.7616 -0.9942 -5.4283 -3.1321 10.2189 -7.0868 -2.7616 -0.9942 -5.4283 -164.2988 -19.0284 -15.3717 -15.6821 0.1554 16.8155 -28.9006 -2.5539 0.6567 0.1601 -2882.7717 -374.8533 -278.7200 -46.1829 -193.1251 -65.1201 -7.5654 -30.4292 26.8029 -569.0217 -563.5358 -124.5683 -5.8759 -14.6283 -17.9470 0 -994.0478961 4.431E-9 1.831E-5 -2.3286583,7.597516,-5.2688577,-2.0531894,-0.7391363,-4.0358128 C01 [X(C8H7Cl1O3)] -0.500558 -0.3843954 -0.4669409 @ 0.000022883 0.000002492 0.000005207 -0.000020302 0.000052448 0.000064864 -0.000000772 0.000000579 -0.000005366 -0.000007425 0.000002226 0.000001593 0.000013327 0.000011966 -0.000013730 -0.000012573 0.000000066 -0.000020100 -0.000016446 -0.000055310 -0.000012985 -0.000016063 -0.000003397 -0.000022499 -0.000008751 0.000017600 0.000022133 0.000012674 0.000004571 0.000011365 0.000003886 0.000002477 -0.000012612 0.000020780 -0.000000341 0.000024539 0.000000771 -0.000009805 -0.000002327 -0.000001916 -0.000000294 -0.000001472 0.000000332 -0.000001859 -0.000009459 0.000006975 -0.000002777 0.000015547 0.000003592 0.000004153 -0.000013414 0.000015888 -0.000024481 -0.000037991 -0.000016861 -0.000000314 0.000006706 179.53679999999997 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000133825 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 179.53679999999997 0 1 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2474.inp" -scrdir="/scratch/" chk=000133825-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 000133825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 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 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| 0.000104 0.000037 0.029746 0.007725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.0335091880 142 328 142 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 0 179.53679999999997 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.251177 0.000000 8.249591 4.081703 0.000000 6.642056 3.387676 2.322213 0.000000 4.647735 2.396249 3.751220 2.929404 0.000000 6.158976 2.788988 2.398415 2.496764 1.511605 0.000000 4.097559 1.403834 4.435750 3.369834 1.420287 2.536590 0.000000 4.104337 3.683359 4.758229 3.765767 1.410936 2.560640 2.425503 0.000000 2.784379 2.467730 5.798031 4.437502 2.473746 3.848085 1.413576 2.821429 0.000000 2.795569 4.229364 6.054186 4.751321 2.472244 3.867307 2.826808 1.415097 2.463535 0.000000 1.824695 3.726970 6.458901 5.001759 2.823069 4.334418 2.420421 2.417304 1.407078 1.405639 0.000000 6.893301 3.159138 1.405852 1.246216 2.538051 1.526319 3.232724 3.542874 4.524435 4.756580 5.122863 0.000000 6.635278 2.600151 2.532188 3.210012 2.174117 1.104897 2.778509 3.360959 4.145556 4.565692 4.843617 2.126430 0.000000 6.654016 3.861917 2.666197 3.131461 2.169134 1.105738 3.446960 2.682222 4.633493 4.090791 4.855416 2.134659 1.773372 0.000000 4.964207 4.559499 4.764608 4.041616 2.166176 2.769500 3.420099 1.095940 3.917352 2.168866 3.409594 3.713013 3.652606 2.443184 0.000000 2.906826 2.744808 6.502218 5.118117 3.470143 4.728759 2.192882 3.916931 1.095546 3.451179 2.177888 5.283530 4.882187 5.599795 5.012839 0.000000 2.932447 5.321903 6.894323 5.585956 3.462671 4.749612 3.919400 2.190378 3.451338 1.092604 2.178249 5.624483 5.498357 4.788516 2.511210 4.349120 0.000000 5.200007 0.988516 4.924130 4.082498 3.245360 3.773625 1.992311 4.412126 2.539887 4.712668 3.931750 4.031311 3.555280 4.846218 5.370129 2.396472 5.790717 0.000000 8.809699 4.642333 0.995547 2.395027 4.491565 3.269935 5.069987 5.467798 6.379155 6.706237 7.065314 1.969253 3.467494 3.562279 5.479232 7.021313 7.532239 5.387285 0.000000 C8H7ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.53679999999997 AuxInfo=1/0/N:8,10,6,9,5,11,7,12,1,2,3,4/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:19ClOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s2s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s6;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 2.0937898 0.3760957 0.3503419 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= 4095 NPrTT= 20775 LenC2= 3754 LenP2D= 13034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 136 136 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -993.786825077321 -993.742117167308 0.044707910013 -993.942574851372 -0.200457684064 -993.807022161196 0.135552690177 -994.023899318729 -0.216877157533 -994.046007570616 -0.022108251887 -994.047673187758 -0.001665617142 -994.047800806461 -0.000127618704 -994.047823341645 -0.000022535183 -994.047827067070 -0.000003725426 -994.047896498228 -0.000069431158 -994.047896556769 -0.000000058541 -994.047896621526 -0.000000064757 -994.047896741699 -0.000000120173 -994.047896760750 -0.000000019051 -994.047896761949 -0.000000001198 -994.047896761994 -0.000000000045 -994.047896762022 -0.000000000028 -994.047896762018 0.000000000004 -994.047896762 19 9.902984560373e+02 -3.814658180520e+03 1.094278318533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014656. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.52D-15 1.67D-09 XBig12= 2.63D+02 8.80D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.52D-15 1.67D-09 XBig12= 6.54D+01 1.62D+00. 57 vectors produced by pass 2 Test12= 7.52D-15 1.67D-09 XBig12= 3.82D-01 1.21D-01. 57 vectors produced by pass 3 Test12= 7.52D-15 1.67D-09 XBig12= 4.24D-04 2.72D-03. 48 vectors produced by pass 4 Test12= 7.52D-15 1.67D-09 XBig12= 5.52D-08 2.54D-05. 9 vectors produced by pass 5 Test12= 7.52D-15 1.67D-09 XBig12= 8.42D-12 4.26D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.67D-09 XBig12= 1.59D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 288 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.007 2.370 97.559 -12.711 4.094 60.745 261.175 8.741 197.410 -42.854 9.732 109.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT622.800S Sat Jul 8 00:38:20 2017 -100.70634 -18.81209 -18.80995 -18.76970 -10.04216 -9.98665 -9.97530 -9.93133 -9.92902 -9.92874 -9.92523 -9.92085 -9.18536 -7.01113 -6.99737 -6.99705 -1.01856 -0.98842 -0.93922 -0.81553 -0.77299 -0.72250 -0.69379 -0.65734 -0.58868 -0.57056 -0.53527 -0.50348 -0.45730 -0.45207 -0.44709 -0.41242 -0.41025 -0.40760 -0.38650 -0.37394 -0.35812 -0.34954 -0.34015 -0.33187 -0.32655 -0.31699 -0.28110 -0.27762 -0.27239 -0.23717 -0.23111 -0.21096 -0.05669 -0.04941 -0.04336 -0.02048 0.01790 0.03665 0.08091 0.09212 0.10401 0.12976 0.14632 0.15179 0.15439 0.16189 0.16537 0.17337 0.19498 0.22204 0.23464 0.25283 0.27515 0.28284 0.28992 0.30719 0.32444 0.32794 0.33971 0.34727 0.35147 0.36408 0.37225 0.38561 0.40017 0.40536 0.41948 0.42236 0.43936 0.46070 0.48107 0.48378 0.50169 0.51600 0.52755 0.56354 0.60538 0.60667 0.61983 0.63986 0.65078 0.66556 0.68720 0.70371 0.71148 0.73561 0.75709 0.78009 0.81111 0.83338 0.85434 0.86680 0.88114 0.91457 0.93550 0.94913 0.97598 1.00733 1.03360 1.04977 1.09117 1.13375 1.15110 1.18583 1.26791 1.39668 1.40494 1.55791 1.68367 1.71444 5.87177 5.90451 5.90691 8.80362 22.25417 22.40636 22.50210 22.56434 22.62068 22.65904 22.66590 22.76462 41.44439 41.50523 41.52669 217.70484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O O C C C C C C C C H H H H H H H -0.061117 -0.438238 -0.417363 -0.219862 0.384927 -0.627438 0.195612 -0.363307 -0.371665 -0.248905 -0.064793 0.208107 0.278254 0.258028 0.239200 0.249413 0.257037 0.365027 0.377081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O C C C C C C C C -0.061117 -0.073210 -0.040282 -0.219862 0.384927 -0.091156 0.195612 -0.124107 -0.122252 0.008132 -0.064793 0.208107 0.00000 5.31043617e-01 2.64827770e-01 -5.14010812e-01 1.49006747e+02 2.36990956e+00 9.75586710e+01 -1.27111282e+01 4.09386105e+00 6.07449395e+01 -7.5988 -0.0016 0.0016 0.0024 4.4877 10.3182 30.8913 46.0863 58.5288 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 30.8495 46.0542 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