Gaussian 09 GINC-KIMIK2026 CBGUSER 000222316 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.9903999999999 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22427.inp" -scrdir="/scratch/" chk=000222316.chk nprocshared=4 mem=7GB #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 000222316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 5 11 11 6 7 8 13 9 14 10 15 10 16 12 17 18 1.723 1.7645 1.4071 1.3963 1.1953 1.3992 1.3992 1.3966 1.0886 1.3966 1.0886 1.3994 1.0911 1.3994 1.0911 1.5049 1.113 1.113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 4 12 12 11 17 18 17 18 18 119.5327 118.2098 118.2212 123.37 118.0922 120.5847 121.3228 118.0919 120.5872 121.3206 119.0108 120.4817 120.5073 119.011 120.4821 120.5066 118.7904 118.7897 122.4199 123.1796 105.876 130.9444 108.7524 109.6368 109.6283 111.0135 110.9511 106.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 3 3 3 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 4 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 2 17 18 2 17 18 92.5181 -92.4324 -0.0426 179.9355 174.0172 -5.7841 -0.7589 179.4398 -174.0173 5.7825 0.7583 -179.442 0.3263 -179.8731 -179.8739 -0.0733 -0.3251 179.8731 179.8767 0.0749 -179.9843 0.0705 0.2151 -179.73 179.9837 -0.0712 -0.2145 179.7306 178.9978 58.2944 -60.3482 -1.0265 -121.7299 119.6276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 21178 LenC2= 3761 LenP2D= 12633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.01512 0.01730 0.02022 0.02077 0.02098 0.02110 0.02110 0.02116 0.02116 0.02122 0.02124 0.04289 0.06670 0.07198 0.14499 0.15881 0.16000 0.16000 0.16008 0.16435 0.18390 0.22001 0.22319 0.22999 0.23827 0.25000 0.25013 0.25100 0.26173 0.27890 0.30242 0.32181 0.32311 0.32770 0.34683 0.34732 0.34978 0.35012 0.41873 0.41966 0.43794 0.45553 0.45734 0.45892 0.46071 0.48369 0.89223 RFO step: Lambda=-4.12137286D-07. 1 2 3 0.00200141 0.00000270 0.00000000 0.00000277 0.00000194 0.00000194 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.44235 3.50356 2.71593 2.68728 2.33555 2.66063 2.66061 2.66912 2.06725 2.66917 2.06726 2.66267 2.06605 2.66261 2.06601 2.87961 2.07904 2.07928 2.06742 2.07740 2.07745 2.12677 2.07973 2.09833 2.10512 2.07964 2.09842 2.10512 2.07499 2.10428 2.10391 2.07508 2.10424 2.10387 2.07660 2.07643 2.13015 2.17481 1.85103 2.25734 1.95861 1.88102 1.88027 1.91816 1.91763 1.90699 1.59408 -1.60627 -0.00231 3.13843 3.07941 -0.05996 -0.00169 -3.14107 -3.07925 0.05972 0.00186 3.14082 0.00076 3.14125 3.14013 -0.00256 -0.00109 3.14157 -3.14004 0.00261 -3.14090 -0.00005 0.00179 -3.14054 3.14107 0.00021 -0.00159 3.14074 3.12920 1.03642 -1.06251 -0.01330 -2.10608 2.07817 -0.00011 0.00008 0.00012 0.00005 -0.00041 0.00001 0.00001 0.00005 -0.00001 0.00006 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00004 0.00000 0.00000 0.00011 0.00001 -0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00000 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00007 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00045 0.00008 0.00004 -0.00005 -0.00045 -0.00003 -0.00003 0.00012 -0.00004 0.00012 -0.00004 0.00007 -0.00003 0.00007 -0.00003 -0.00026 0.00008 0.00007 0.00031 -0.00012 -0.00017 0.00028 -0.00016 -0.00006 0.00022 -0.00016 -0.00007 0.00023 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00004 -0.00002 -0.00003 0.00005 0.00029 -0.00013 -0.00013 0.00006 0.00014 0.00016 0.00006 0.00008 -0.00052 -0.00047 -0.00077 0.00016 -0.00003 -0.00039 -0.00062 -0.00008 -0.00030 0.00040 0.00061 0.00009 0.00029 -0.00008 0.00004 0.00015 0.00026 0.00006 -0.00005 -0.00015 -0.00025 0.00018 0.00022 0.00007 0.00011 -0.00017 -0.00021 -0.00007 -0.00011 0.00027 0.00002 0.00056 0.00007 -0.00017 0.00037 -0.00002 0.00027 0.00028 0.00012 -0.00013 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00032 -0.00004 -0.00004 0.00016 0.00012 -0.00013 0.00002 -0.00004 -0.00005 0.00009 -0.00004 -0.00010 0.00013 0.00007 0.00005 -0.00013 0.00007 0.00005 -0.00012 0.00005 0.00004 -0.00009 -0.00011 -0.00005 0.00016 0.00022 -0.00029 -0.00026 0.00023 0.00027 -0.00020 -0.00340 -0.00311 -0.00014 -0.00002 0.00019 0.00015 -0.00010 -0.00014 -0.00018 -0.00021 0.00012 0.00009 0.00004 -0.00003 0.00009 0.00002 -0.00008 -0.00002 -0.00006 0.00001 0.00008 -0.00001 0.00016 0.00006 -0.00006 0.00003 -0.00013 -0.00003 0.00061 0.00068 0.00060 0.00073 0.00080 0.00072 -0.00047 0.00034 0.00033 0.00007 -0.00059 0.00001 -0.00001 0.00012 -0.00004 0.00014 -0.00005 0.00010 0.00001 0.00009 0.00001 0.00006 0.00004 0.00003 0.00048 0.00001 -0.00030 0.00030 -0.00020 -0.00011 0.00031 -0.00020 -0.00017 0.00036 0.00007 0.00010 -0.00017 0.00007 0.00010 -0.00017 0.00002 0.00002 -0.00004 0.00018 -0.00019 0.00002 0.00027 -0.00015 -0.00011 0.00029 0.00036 -0.00071 -0.00387 -0.00387 0.00002 -0.00005 -0.00020 -0.00047 -0.00017 -0.00045 0.00022 0.00040 0.00020 0.00038 -0.00003 0.00000 0.00024 0.00028 -0.00003 -0.00006 -0.00021 -0.00024 0.00027 0.00021 0.00023 0.00017 -0.00023 -0.00018 -0.00020 -0.00014 0.00088 0.00069 0.00116 0.00081 0.00062 0.00109 3.44189 3.50390 2.71626 2.68735 2.33497 2.66063 2.66059 2.66924 2.06721 2.66930 2.06722 2.66277 2.06606 2.66270 2.06602 2.87967 2.07908 2.07931 2.06790 2.07741 2.07715 2.12707 2.07953 2.09823 2.10543 2.07944 2.09826 2.10548 2.07507 2.10438 2.10374 2.07514 2.10433 2.10371 2.07663 2.07645 2.13011 2.17499 1.85083 2.25736 1.95888 1.88087 1.88016 1.91845 1.91799 1.90628 1.59021 -1.61014 -0.00229 3.13839 3.07922 -0.06043 -0.00186 -3.14151 -3.07903 0.06012 0.00206 3.14121 0.00073 3.14126 3.14037 -0.00228 -0.00112 3.14150 -3.14025 0.00237 -3.14064 0.00016 0.00202 -3.14037 3.14083 0.00003 -0.00179 3.14060 3.13008 1.03711 -1.06135 -0.01250 -2.10546 2.07926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000412 0.000057 0.009857 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.811153e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 5 5 6 6 7 7 8 8 9 9 11 12 12 10 12 5 11 11 6 7 8 13 9 14 10 15 10 16 12 17 18 1.8216 1.854 1.4372 1.422 1.2359 1.4079 1.4079 1.4124 1.0939 1.4125 1.0939 1.409 1.0933 1.409 1.0933 1.5238 1.1002 1.1003 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 6 5 5 8 5 5 9 6 6 10 7 7 10 1 1 8 3 3 4 2 2 2 11 11 17 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 6 7 7 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 4 12 12 11 17 18 17 18 18 118.4545 119.0265 119.0293 121.8551 119.1598 120.2257 120.6144 119.1547 120.2307 120.6144 118.8883 120.5665 120.5452 118.8932 120.5638 120.543 118.9806 118.9706 122.0488 124.6077 106.0561 129.3361 112.2199 107.7745 107.7316 109.9026 109.872 109.2624 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 5 5 3 3 7 7 3 3 6 6 5 5 13 13 5 5 14 14 6 6 15 15 7 7 16 16 3 3 3 4 4 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 4 12 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 2 17 18 2 17 91.3343 -92.0323 -0.1321 179.8189 176.4374 -3.4356 -0.0968 -179.9698 -176.4278 3.4217 0.1063 179.9559 0.0436 179.9806 179.9161 -0.1469 -0.0623 179.9985 -179.9113 0.1496 -179.9604 -0.0027 0.1026 -179.9397 179.9699 0.0122 -0.0909 179.9514 179.2899 59.3823 -60.8776 -0.7622 -120.6697 -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 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.356227 0.000000 5.859898 3.886597 0.000000 6.558852 2.957020 2.281473 0.000000 4.457227 5.079245 1.407051 2.753116 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74381 1.22405 0.97428 1.01010 1.08725 0.92543 1.78369 1.80368 1.80165 0.22822 0.22683 0.22761 0.68828 0.94004 0.90745 0.53075 0.95032 0.94668 0.74382 1.22405 0.97382 1.01190 1.08721 0.91486 1.79130 1.80357 1.79363 0.22813 0.22732 0.22781 0.77932 0.93343 0.81080 0.71102 0.96410 0.73648 1.13227 0.85938 0.94046 0.89912 0.99417 1.28099 1.18822 0.15755 0.48127 0.37863 1.13248 0.85915 0.98110 0.82747 1.30406 1.00241 1.09726 0.39427 0.34635 0.19374 1.17440 0.81402 0.77433 0.29990 0.74774 0.96511 0.83969 -0.06678 -0.16130 0.17724 1.17435 0.81408 0.75546 0.52493 0.92250 0.93309 0.77908 0.07204 0.13726 0.23065 1.17435 0.81408 0.75545 0.52483 0.92237 0.93350 0.77882 0.07164 0.13893 0.22939 1.17436 0.81409 0.75420 0.50408 0.91862 0.93136 0.77819 0.01750 0.06490 0.21618 1.17436 0.81409 0.75419 0.50410 0.91877 0.93084 0.77856 0.01824 0.06238 0.21797 1.17437 0.81401 0.75551 0.60664 0.79815 0.96367 0.83748 -0.05117 0.02421 0.23954 1.17457 0.81404 0.80980 0.17812 0.87507 0.74032 0.86030 0.04419 0.14047 0.08734 1.17424 0.81414 0.72441 0.82560 0.80324 0.98972 0.88618 0.08942 0.28290 0.13369 0.51292 0.23041 0.51294 0.23050 0.51243 0.22774 0.51243 0.22777 0.49809 0.20757 0.49811 0.20772 0.2513 0.0792 -2.7876 2.8001 -91.6641 -72.5335 -88.4464 -0.2529 8.1738 0.2680 -7.4494 11.6812 -4.2318 -0.2529 8.1738 0.2680 22.4742 0.9527 -20.5453 11.9324 1.2624 -32.3562 2.6991 0.1453 -8.2252 0.2581 -5170.7612 -296.4502 -249.3093 -4.1505 93.5743 -2.2309 0.5315 31.3103 -0.4378 -824.9683 -849.5563 -101.0057 0.0962 14.8990 -0.1305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.635977 0.000000 6.036364 4.044639 0.000000 6.676797 3.103013 2.355019 0.000000 4.600776 5.260969 1.437208 2.819550 0.000000 4.105429 6.010247 2.451844 3.490798 1.407944 0.000000 4.105370 6.022938 2.451871 3.502551 1.407932 2.461093 0.000000 2.791205 7.318866 3.741440 4.567854 2.432119 1.412440 2.839469 0.000000 2.791040 7.329369 3.741431 4.576942 2.432066 2.839366 1.412462 2.465277 0.000000 1.821614 7.872745 4.214989 5.000933 2.779163 2.429659 2.429714 1.409025 1.408994 0.000000 6.874461 2.810004 1.422045 1.235921 2.456693 3.313418 3.319099 4.590054 4.594200 5.086421 0.000000 8.280546 1.854003 2.354341 2.497421 3.719407 4.561082 4.561659 5.919556 5.920021 6.467799 1.523826 0.000000 4.974085 5.785803 2.674994 3.609788 2.174791 1.093942 3.447251 2.182986 3.933216 3.428566 3.358572 4.413145 0.000000 4.973950 5.809220 2.675124 3.630039 2.174840 3.447293 1.093948 3.933326 2.183012 3.428606 3.368627 4.414333 4.342366 0.000000 2.920942 8.040548 4.629660 5.341925 3.429113 2.181949 3.932724 1.093306 3.452330 2.178643 5.414116 6.702760 2.525526 5.026610 0.000000 2.920630 8.057469 4.629644 5.355713 3.429039 3.932603 2.181925 3.452303 1.093288 2.178576 5.420359 6.703511 5.026482 2.525499 4.349691 0.000000 8.517654 2.427565 2.597953 3.191326 3.971625 4.568399 5.023114 5.977574 6.332472 6.708764 2.161912 1.100179 4.198582 5.032331 6.648090 7.204547 0.000000 8.522012 2.427053 2.609836 3.183540 3.979232 5.034680 4.569355 6.342018 5.978679 6.713916 2.161619 1.100309 5.047684 4.194635 7.215902 6.646124 1.794372 0.000000 3.0186764 0.2228092 0.2209002 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 21178 LenC2= 3727 LenP2D= 12510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1378.03574423406 -1377.99350841212 0.042235821942 -1378.15526444576 -0.161756033641 -1378.14035764793 0.014906797826 -1378.23947985085 -0.099122202923 -1378.24713270362 -0.007652852770 -1378.24799196027 -0.000859256645 -1378.24809277107 -0.000100810799 -1378.24809994700 -0.000007175930 -1378.24812013292 -0.000020185925 -1378.24812020720 -0.000000074273 -1378.24812020327 0.000000003924 -1378.24812043429 -0.000000231013 -1378.24812048461 -0.000000050328 -1378.24812048507 -0.000000000456 -1378.24812048513 -0.000000000057 -1378.24812048513 -0.000000000005 -1378.24812049 17 1.374304465145e+03 -4.855837837769e+03 1.303693838157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.88545885e-02 3.11435253e-02 -1.09674483e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045928584 -0.000220296 0.008737026 -0.036327937 -0.000907866 0.022060154 -0.005268314 0.000338387 -0.019155049 0.006464203 -0.001229343 0.068922164 -0.000610272 0.000088170 -0.002176346 -0.002465670 -0.000274580 -0.000363770 -0.002417547 0.000285838 -0.000339080 0.002379340 -0.007564901 0.001276082 0.002425514 0.007500526 0.001551063 -0.023221158 0.000120582 -0.004621788 -0.001305171 0.001075212 -0.057558410 0.008780961 0.000969851 -0.027502598 -0.001962011 -0.002477269 -0.000993971 -0.001959141 0.002535443 -0.000905928 0.001565040 -0.001109729 0.000271405 0.001567052 0.001085872 0.000307240 0.003230071 0.004881717 0.005459947 0.003196456 -0.005097613 0.005031859 0.068922164 0.016212638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1378.26165882720 -1378.26178700777 -0.000128180567 -1378.26178660569 0.000000402074 -1378.26178742968 -0.000000823988 -1378.26181030907 -0.000022879390 -1378.26181019523 0.000000113844 -1378.26181035032 -0.000000155097 -1378.26181056793 -0.000000217607 -1378.26181062461 -0.000000056680 -1378.26181062620 -0.000000001587 -1378.26181062634 -0.000000000147 -1378.26181062636 -0.000000000019 -1378.26181062635 0.000000000009 -1378.26181063 13 1.373534187520e+03 -4.818812726963e+03 1.285649009116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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 -100.714266 -100.707751 -18.836656 -18.794165 -10.063400 -9.993309 -9.987480 -9.984319 -9.941031 -9.940996 -9.940486 -9.940448 -9.193262 -9.186320 -7.019114 -7.012954 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1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22402 0.97460 1.01042 1.08897 0.92823 1.78255 1.80343 1.80150 0.22885 0.22718 0.22790 0.66663 0.93284 0.90218 0.57514 0.96745 0.95847 0.74384 1.22402 0.97417 1.01199 1.08896 0.92088 1.78926 1.80359 1.79427 0.22865 0.22756 0.22812 0.74882 0.93089 0.81421 0.71250 0.97749 0.78261 1.13236 0.85932 0.94530 0.91083 0.98157 1.27854 1.16946 0.18061 0.48409 0.37657 1.13258 0.85908 0.98502 0.84849 1.30301 0.99701 1.06610 0.40851 0.35746 0.20638 1.17444 0.81404 0.77273 0.32100 0.73600 0.95916 0.83526 -0.05738 -0.15478 0.18099 1.17438 0.81410 0.75553 0.53535 0.91148 0.93090 0.77645 0.06977 0.12948 0.23108 1.17438 0.81410 0.75551 0.53538 0.91127 0.93150 0.77608 0.06969 0.13160 0.22983 1.17439 0.81412 0.75529 0.51749 0.90720 0.93159 0.77541 0.01993 0.06641 0.21593 1.17439 0.81412 0.75529 0.51730 0.90743 0.93094 0.77585 0.02075 0.06356 0.21782 1.17451 0.81402 0.75177 0.64503 0.75697 0.95287 0.82276 -0.02987 -0.00988 0.23470 1.17468 0.81406 0.81087 0.21791 0.85937 0.72323 0.84242 0.03702 0.15502 0.07407 1.17433 0.81412 0.72557 0.82921 0.77733 0.99282 0.86344 0.09048 0.25694 0.15267 0.51031 0.23580 0.51032 0.23584 0.51038 0.22827 0.51039 0.22827 0.50262 0.20193 0.50258 0.20197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.044183 -0.001840 -0.318665 -0.163634 0.418519 -0.328522 -0.329342 -0.177756 -0.177456 -0.112872 0.291342 -0.676915 0.253885 0.253843 0.261349 0.261339 0.295453 0.295455 0.00000 7.43205448e-02 3.72080272e-02 -1.16789030e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1889 0.0946 -2.9685 2.9760 -93.9631 -72.4360 -89.0662 -0.2692 8.1791 0.3071 -8.8080 12.7191 -3.9111 -0.2692 8.1791 0.3071 19.3292 1.1395 -23.3748 13.1263 1.4065 -34.9139 2.8992 0.2193 -9.6329 0.1608 -5476.9311 -295.7870 -268.8874 -4.2643 81.2691 -2.5303 1.1151 19.5329 0.3916 -865.7992 -899.2470 -104.1071 0.5739 12.0880 -0.2569 0 -1378.2618106 3.446E-9 9.737E-5 -6.548498,9.4563123,-2.9078143,-0.2001197,6.0809279,0.22832 C01 [X(C8H6Cl2O2)] 0.0743205 0.037208 -1.1678903 @ -0.000104710 -0.000000884 -0.000034318 -0.000081237 0.000001466 0.000038477 -0.000078118 0.000088235 -0.000020152 -0.000093651 0.000006587 -0.000398840 0.000155109 -0.000040805 0.000002490 -0.000046092 -0.000070685 -0.000005613 -0.000054601 0.000078767 -0.000041565 -0.000022175 0.000000860 -0.000005500 -0.000012436 -0.000005202 -0.000002812 0.000213400 -0.000001103 0.000047934 0.000098961 -0.000059231 0.000433776 0.000072496 0.000011309 0.000047318 -0.000020559 0.000020261 0.000007012 -0.000024031 -0.000024328 0.000005401 0.000017433 0.000001938 0.000000872 0.000018670 -0.000004650 0.000002098 -0.000020397 0.000027215 -0.000033310 -0.000018062 -0.000029750 -0.000043270 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000222316 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9903999999999 0 1 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24006.inp" -scrdir="/scratch/" chk=000222316-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 000222316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 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 3 3 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000433 0.000097 0.067468 0.021001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.991713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.3677120665 148 336 148 52 52 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 9.635977 0.000000 6.036364 4.044639 0.000000 6.676797 3.103014 2.355019 0.000000 4.600776 5.260969 1.437208 2.819550 0.000000 4.105429 6.010247 2.451844 3.490797 1.407943 0.000000 4.105370 6.022939 2.451871 3.502551 1.407933 2.461093 0.000000 2.791204 7.318866 3.741441 4.567854 2.432120 1.412440 2.839470 0.000000 2.791040 7.329369 3.741432 4.576942 2.432066 2.839366 1.412462 2.465277 0.000000 1.821613 7.872745 4.214989 5.000933 2.779164 2.429659 2.429715 1.409025 1.408995 0.000000 6.874460 2.810004 1.422045 1.235921 2.456693 3.313417 3.319100 4.590054 4.594200 5.086422 0.000000 8.280546 1.854003 2.354341 2.497421 3.719407 4.561082 4.561659 5.919556 5.920021 6.467800 1.523826 0.000000 4.974085 5.785803 2.674994 3.609788 2.174791 1.093942 3.447251 2.182986 3.933216 3.428566 3.358572 4.413145 0.000000 4.973949 5.809221 2.675125 3.630039 2.174840 3.447293 1.093948 3.933326 2.183012 3.428607 3.368627 4.414334 4.342367 0.000000 2.920941 8.040548 4.629660 5.341924 3.429113 2.181949 3.932724 1.093306 3.452331 2.178643 5.414115 6.702760 2.525526 5.026610 0.000000 2.920630 8.057470 4.629644 5.355714 3.429040 3.932603 2.181925 3.452303 1.093288 2.178577 5.420359 6.703511 5.026482 2.525498 4.349691 0.000000 8.517654 2.427565 2.597952 3.191326 3.971625 4.568399 5.023115 5.977574 6.332472 6.708765 2.161912 1.100179 4.198582 5.032331 6.648091 7.204547 0.000000 8.522012 2.427053 2.609836 3.183539 3.979231 5.034679 4.569354 6.342018 5.978678 6.713916 2.161619 1.100308 5.047684 4.194636 7.215902 6.646124 1.794372 0.000000 C8H6Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9903999999999 AuxInfo=1/0/N:8,9,6,7,12,10,5,11,2,1,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:18ClClOO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s3;s5;s5;s6;s7;s1s8s9;s3s4;s2s11;s6;s7;s8;s9;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 3.0186762 0.2228091 0.2209002 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= 21178 LenC2= 3727 LenP2D= 12510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 7.60D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1378.05327241734 -1377.95433143199 0.098940985354 -1378.15183024348 -0.197498811497 -1378.13297607563 0.018854167854 -1378.23814647738 -0.105170401754 -1378.26051569214 -0.022369214754 -1378.26149755902 -0.000981866880 -1378.26176462966 -0.000267070644 -1378.26178649526 -0.000021865595 -1378.26180951345 -0.000023018189 -1378.26180940959 0.000000103852 -1378.26180968548 -0.000000275882 -1378.26180979009 -0.000000104612 -1378.26180987078 -0.000000080693 -1378.26180987201 -0.000000001232 -1378.26180987214 -0.000000000124 -1378.26180987213 0.000000000007 -1378.26180987217 -0.000000000035 -1378.26180987 18 1.373534183703e+03 -4.818812703056e+03 1.285648997414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.76D-15 1.75D-09 XBig12= 2.53D+02 1.00D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.76D-15 1.75D-09 XBig12= 8.23D+01 3.06D+00. 54 vectors produced by pass 2 Test12= 8.76D-15 1.75D-09 XBig12= 4.75D-01 1.69D-01. 54 vectors produced by pass 3 Test12= 8.76D-15 1.75D-09 XBig12= 6.97D-04 5.02D-03. 48 vectors produced by pass 4 Test12= 8.76D-15 1.75D-09 XBig12= 1.59D-07 5.37D-05. 12 vectors produced by pass 5 Test12= 8.76D-15 1.75D-09 XBig12= 1.74D-11 5.94D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.75D-09 XBig12= 2.95D-15 9.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.421 -0.059 88.501 5.293 0.293 65.399 264.757 -0.177 175.051 15.604 0.339 130.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.700S 2017-11-30T21:28:30.000+01:00 -100.71427 -100.70775 -18.83666 -18.79417 -10.06340 -9.99331 -9.98748 -9.98432 -9.94103 -9.94100 -9.94048 -9.94045 -9.19326 -9.18632 -7.01911 -7.01295 -7.00526 -7.00489 -6.99790 -6.99780 -1.03982 -0.97068 -0.82725 -0.79782 -0.77789 -0.71323 -0.70723 -0.66357 -0.58979 -0.58458 -0.53759 -0.48226 -0.46696 -0.46275 -0.44708 -0.43766 -0.42317 -0.41085 -0.38749 -0.38224 -0.37886 -0.36345 -0.34824 -0.34754 -0.29999 -0.29150 -0.27979 -0.27155 -0.26802 -0.26108 -0.25867 -0.23343 -0.07591 -0.06859 -0.06442 -0.04448 -0.02619 0.05510 0.06487 0.07775 0.10128 0.12035 0.12522 0.13419 0.13890 0.14580 0.16139 0.19418 0.19749 0.20615 0.22312 0.24111 0.26125 0.26877 0.27864 0.28598 0.30700 0.30974 0.32315 0.32992 0.34098 0.35278 0.35305 0.37102 0.37902 0.38734 0.40457 0.41213 0.42588 0.44472 0.46383 0.48422 0.49500 0.49893 0.58865 0.59413 0.60223 0.61299 0.61674 0.62892 0.64736 0.65819 0.67308 0.68677 0.69569 0.72833 0.74102 0.77058 0.81683 0.84165 0.85260 0.85680 0.87374 0.91711 0.92866 0.94292 0.96703 1.02048 1.04433 1.05510 1.09271 1.14883 1.18328 1.24389 1.29504 1.42449 1.62866 1.71764 5.86400 5.88344 5.89285 5.89478 5.89797 5.90340 8.64834 8.78720 22.24413 22.33460 22.46645 22.54239 22.54773 22.59086 22.64881 22.74002 41.49478 41.51572 217.52227 217.68795 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O O C C C C C C C C H H H H H H -0.044184 -0.001839 -0.318663 -0.163629 0.418527 -0.328519 -0.329347 -0.177760 -0.177457 -0.112871 0.291334 -0.676919 0.253884 0.253843 0.261351 0.261339 0.295454 0.295456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O O C C C C C C C C -0.044184 -0.001839 -0.318663 -0.163629 0.418527 -0.074635 -0.075503 0.083591 0.083882 -0.112871 0.291334 -0.086009 0.00000 7.88371388e-02 4.45588125e-02 -1.16733377e+00 1.67420716e+02 -5.91594982e-02 8.85005618e+01 5.29267838e+00 2.92796923e-01 6.53990433e+01 -41.3317 -10.2055 -5.5660 -0.0025 -0.0021 -0.0018 3.1442 18.5632 44.5236 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 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 -41.2735 18.5356 44.5173 57.3208 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