Gaussian 09 GINC-KIMIK2067 CBGUSER 000269544 EM64L-G09RevD.01 27-Feb-2018 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 175.54809999999998 0 1 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31638.inp" -scrdir="/scratch/" chk=000269544.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 8 5 18 12 5 6 10 7 8 13 9 14 9 15 11 16 12 17 19 1.7216 1.3618 1.0071 1.2119 1.4115 1.4157 1.461 1.4173 1.3865 1.0927 1.3827 1.0911 1.4088 1.0923 1.3417 1.1002 1.4824 1.097 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 2 2 4 4 4 8 5 5 9 1 1 6 7 7 8 4 4 11 10 10 12 3 3 11 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 6 10 10 4 7 7 8 13 13 9 14 14 6 9 9 8 15 15 11 16 16 12 17 17 11 19 19 113.3436 117.2455 124.9017 117.8518 125.178 112.7835 122.0344 120.2908 119.6567 120.051 119.5237 118.5918 121.8842 119.3543 118.639 122.0065 118.8958 120.9677 120.1364 125.7875 114.2226 119.9883 123.0589 123.0006 113.9333 121.5926 121.819 116.5884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 13 13 5 5 14 14 1 1 6 6 4 4 16 16 10 10 17 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 4 7 2 7 2 7 8 13 8 13 11 16 11 16 9 14 9 14 1 9 1 9 8 15 8 15 7 15 7 15 12 17 12 17 3 19 3 19 0.0903 -179.1811 -179.0679 0.1397 0.56 179.7676 -0.5425 179.8949 179.8026 0.2401 22.4962 -157.9552 -157.8779 21.6707 179.6421 -0.5373 0.3446 -179.8348 -179.6244 0.4805 -0.0636 -179.9587 -0.4199 179.6619 179.7656 -0.1526 -179.8797 0.0392 0.0162 179.935 -179.45 1.5862 1.0252 -177.9386 174.1538 -5.8197 -6.7969 173.2295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3723 LenP2D= 12921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.62D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01067 0.01415 0.01716 0.01922 0.02017 0.02036 0.02048 0.02084 0.02110 0.02131 0.02154 0.02205 0.02421 0.03248 0.06804 0.14807 0.15460 0.15994 0.16012 0.16029 0.16049 0.16467 0.20178 0.21982 0.22361 0.22944 0.23462 0.24534 0.24998 0.25293 0.29382 0.31647 0.33687 0.33746 0.34251 0.34535 0.34630 0.34708 0.35021 0.37333 0.40489 0.42226 0.43939 0.45759 0.46537 0.47338 0.49271 0.53726 0.58495 0.92662 RFO step: Lambda=-1.37388066D-06. 1 2 3 0.00235409 0.00000954 0.00000000 0.00000601 0.00000047 0.00000047 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 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 3.44254 2.63696 1.87467 2.38578 2.71246 2.70029 2.76529 2.67221 2.64265 2.06864 2.65874 2.06593 2.67021 2.06631 2.60538 2.08262 2.78066 2.07549 2.11834 1.94878 2.05532 2.16780 2.06002 2.15720 2.01904 2.10656 2.10276 2.08230 2.09761 2.10382 2.06766 2.11160 2.08294 2.07951 2.12073 2.07527 2.10377 2.10401 2.25518 2.00351 2.02390 2.09851 2.16493 2.01606 2.16790 2.11045 2.00483 0.20136 -2.91088 -3.04897 0.06186 0.08229 -3.09007 -0.06260 3.11334 3.08867 -0.01857 0.41527 -2.76512 -2.73667 0.36611 3.09231 -0.03405 -0.02085 3.13597 -3.12292 0.02265 -0.01598 3.12960 -0.02080 3.13817 3.10517 -0.01904 -3.11751 0.00670 0.02011 -3.13886 3.13983 0.09465 0.03742 -3.00776 -3.12710 0.01951 -0.07402 3.07260 -0.00004 0.00031 -0.00014 0.00006 0.00000 -0.00016 0.00030 0.00000 0.00023 0.00007 -0.00002 0.00003 0.00012 0.00006 -0.00007 0.00002 0.00007 0.00004 0.00021 -0.00007 0.00007 0.00002 -0.00008 -0.00001 0.00008 -0.00008 0.00008 -0.00004 -0.00004 0.00007 -0.00006 -0.00001 0.00008 0.00010 -0.00018 0.00004 -0.00003 -0.00001 -0.00009 0.00002 0.00007 -0.00009 -0.00010 0.00019 0.00002 0.00010 -0.00012 0.00010 0.00007 -0.00004 0.00000 -0.00007 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00005 0.00004 0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00008 -0.00007 0.00009 -0.00006 -0.00033 -0.00005 0.00008 -0.00045 0.00008 -0.00012 0.00018 -0.00009 0.00017 -0.00003 0.00030 -0.00003 -0.00008 -0.00002 -0.00003 -0.00002 0.00011 -0.00004 0.00000 -0.00045 0.00014 -0.00066 0.00052 -0.00032 0.00022 0.00010 -0.00020 0.00025 -0.00006 -0.00020 0.00015 0.00006 -0.00008 -0.00003 0.00010 0.00006 0.00006 -0.00011 -0.00117 0.00049 0.00070 0.00020 -0.00088 0.00072 -0.00005 0.00032 -0.00028 0.00578 0.00573 -0.00040 -0.00035 -0.00080 -0.00075 -0.00014 0.00006 0.00024 0.00044 0.00170 0.00206 0.00129 0.00166 0.00065 0.00036 0.00061 0.00032 0.00002 0.00041 -0.00017 0.00021 -0.00034 -0.00050 -0.00004 -0.00020 0.00022 0.00038 -0.00017 -0.00001 0.00017 -0.00046 -0.00020 -0.00082 -0.00056 -0.00062 -0.00007 -0.00013 -0.00020 0.00069 -0.00019 0.00010 0.00000 -0.00041 0.00086 0.00004 0.00044 0.00020 -0.00017 0.00010 0.00022 0.00017 -0.00011 0.00003 0.00027 0.00004 0.00060 -0.00004 0.00013 0.00038 -0.00053 0.00018 0.00031 -0.00042 0.00045 -0.00024 -0.00022 0.00035 -0.00030 -0.00006 0.00031 0.00039 -0.00070 0.00017 -0.00016 -0.00002 -0.00006 -0.00020 0.00022 -0.00042 -0.00058 0.00102 0.00020 0.00042 -0.00061 0.00410 0.00130 -0.00274 0.00020 -0.00411 -0.00117 -0.00027 -0.00017 0.00102 0.00112 0.00366 0.00251 0.00228 0.00113 0.00258 0.00292 -0.00013 0.00021 0.00068 0.00023 0.00058 0.00013 0.00010 0.00062 -0.00025 0.00027 -0.00060 -0.00112 -0.00015 -0.00067 -0.00017 -0.00045 0.00100 0.00072 0.00125 -0.00040 0.00143 -0.00022 -0.00053 0.00064 -0.00011 -0.00036 0.00008 -0.00053 0.00104 -0.00005 0.00061 0.00017 0.00013 0.00006 0.00015 0.00015 -0.00014 0.00001 0.00038 0.00000 0.00060 -0.00049 0.00027 -0.00028 -0.00001 -0.00015 0.00053 -0.00031 0.00026 0.00001 -0.00028 0.00015 -0.00015 0.00000 0.00023 0.00036 -0.00060 0.00023 -0.00010 -0.00013 -0.00123 0.00029 0.00092 -0.00022 -0.00146 0.00175 0.00016 0.00074 -0.00089 0.00988 0.00704 -0.00314 -0.00015 -0.00492 -0.00193 -0.00041 -0.00011 0.00126 0.00156 0.00536 0.00457 0.00358 0.00279 0.00323 0.00328 0.00047 0.00053 0.00070 0.00064 0.00041 0.00035 -0.00024 0.00012 -0.00029 0.00007 -0.00038 -0.00074 -0.00032 -0.00068 -0.00001 -0.00091 0.00080 -0.00010 0.00069 -0.00101 0.00136 -0.00034 3.44200 2.63760 1.87456 2.38542 2.71254 2.69976 2.76633 2.67216 2.64326 2.06881 2.65887 2.06599 2.67035 2.06646 2.60524 2.08262 2.78104 2.07549 2.11894 1.94830 2.05559 2.16752 2.06001 2.15705 2.01958 2.10625 2.10302 2.08231 2.09734 2.10397 2.06751 2.11160 2.08318 2.07987 2.12013 2.07550 2.10367 2.10388 2.25395 2.00380 2.02482 2.09829 2.16346 2.01780 2.16805 2.11119 2.00394 0.21124 -2.90384 -3.05211 0.06171 0.07738 -3.09199 -0.06301 3.11323 3.08993 -0.01702 0.42063 -2.76056 -2.73310 0.36890 3.09554 -0.03077 -0.02038 3.13650 -3.12222 0.02330 -0.01557 3.12994 -0.02104 3.13830 3.10488 -0.01897 -3.11789 0.00596 0.01979 -3.13955 3.13982 0.09374 0.03822 -3.00786 -3.12641 0.01849 -0.07266 3.07225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000085 0.007820 0.002354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.588374e-06 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 4 4 4 5 6 6 7 7 8 9 10 10 11 11 12 8 5 18 12 5 6 10 7 8 13 9 14 9 15 11 16 12 17 19 1.8217 1.3954 0.992 1.2625 1.4354 1.4289 1.4633 1.4141 1.3984 1.0947 1.4069 1.0932 1.413 1.0934 1.3787 1.1021 1.4715 1.0983 1.121 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 5 5 6 2 2 4 4 4 8 5 5 9 1 1 6 7 7 8 4 4 11 10 10 12 3 3 11 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 6 10 10 4 7 7 8 13 13 9 14 14 6 9 9 8 15 15 11 16 16 12 17 17 11 19 19 111.6571 117.7614 124.2058 118.0303 123.5985 115.6826 120.6973 120.4793 119.3069 120.1844 120.5398 118.4685 120.9858 119.3439 119.1471 121.5087 118.9044 120.537 120.551 129.2124 114.7927 115.9612 120.2358 124.0413 115.5117 124.2112 120.92 114.8681 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D34 D35 D36 D37 18 18 6 6 10 10 5 5 10 10 5 5 6 6 2 2 4 4 4 4 13 13 5 5 14 14 1 1 6 6 4 4 16 16 10 10 17 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 4 7 2 7 2 7 8 13 8 13 11 16 11 16 9 14 9 14 1 9 1 9 8 15 8 15 7 15 7 15 12 17 12 17 3 19 3 11.537 -166.781 -174.6931 3.5441 4.7151 -177.0477 -3.5865 178.3813 176.968 -1.0642 23.7935 -158.43 -156.7998 20.9768 177.1762 -1.9511 -1.1946 179.6781 -178.9303 1.2978 -0.9155 179.3127 -1.1919 179.804 177.9132 -1.0909 -178.6199 0.384 1.1524 -179.8437 179.8988 5.423 2.1439 -172.3319 -179.1699 1.1177 -4.2408 -DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.97429 1.00999 1.08672 0.92555 1.79374 1.79330 1.80204 0.22755 0.22763 0.22755 0.81469 0.80838 0.91275 0.74309 0.73931 0.95162 1.13226 0.85946 0.94653 0.89359 1.03576 1.16149 1.27441 0.21378 0.38101 0.49460 1.13248 0.85919 0.97886 0.83767 1.20111 1.14041 1.04979 0.28429 0.33879 0.34307 1.17424 0.81398 0.75070 0.37812 0.91285 0.89758 0.83829 -0.10209 -0.21140 0.18049 1.17441 0.81388 0.77544 0.32802 0.89347 0.84092 0.81653 0.04582 0.03477 0.17564 1.17434 0.81398 0.75008 0.53770 0.91016 0.92456 0.79674 0.01069 0.18632 0.22312 1.17433 0.81408 0.75317 0.52863 0.89988 0.93723 0.80197 0.02127 0.15575 0.23246 1.17432 0.81400 0.74828 0.62475 0.88519 0.86463 0.86361 -0.01029 0.00002 0.22292 1.17438 0.81405 0.75607 0.51024 0.95680 0.88970 0.77551 0.15808 -0.03705 0.18957 1.17442 0.81390 0.76161 0.52136 0.93048 0.85916 0.81528 0.03767 0.18368 0.16725 1.17438 0.81402 0.75456 0.52507 0.92429 0.86360 0.84289 0.01504 0.14120 0.15491 1.17457 0.81398 0.79877 0.45561 0.89263 0.85742 0.77248 0.09183 0.13769 0.15587 0.51279 0.22815 0.51007 0.22324 0.51203 0.22651 0.51235 0.25050 0.51862 0.28527 0.47069 0.18241 0.51877 0.30544 -1.8536 0.8030 0.8967 2.2101 -94.4435 -75.9995 -76.9264 8.9273 5.3277 2.4189 -11.9871 6.4570 5.5301 8.9273 5.3277 2.4189 -54.6191 -16.9687 -23.6590 32.3464 -8.5321 -4.6190 31.6157 -5.7449 -4.2554 1.1943 -3909.4810 -808.4636 -166.8012 421.7615 116.8336 264.1105 -102.9170 33.9995 -110.0353 -656.7535 -566.8297 -159.2131 -21.1381 21.3918 89.6612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.020564 0.000000 8.833617 5.079109 0.000000 4.128505 2.494841 4.973863 0.000000 4.630280 1.395421 5.522974 1.435371 0.000000 2.787666 3.759179 6.090205 1.428930 2.452110 0.000000 4.104747 2.378475 6.919487 2.476337 1.414074 2.824298 0.000000 1.821713 4.199929 7.359633 2.454502 2.808651 1.398428 2.428567 0.000000 2.796908 3.683383 7.735938 2.861958 2.449696 2.453086 1.406947 1.413013 0.000000 5.257724 3.032141 3.642071 1.463331 2.561875 2.479609 3.842136 3.770388 4.323331 0.000000 6.545470 3.062568 2.418283 2.567701 3.178205 3.774606 4.568514 4.981287 5.322666 1.378707 0.000000 7.646767 4.437564 1.262499 3.880100 4.627050 4.911940 6.021137 6.223773 6.711915 2.471678 1.471462 0.000000 2.913174 4.664110 6.108731 2.184376 3.447163 1.094680 3.918943 2.166399 3.442080 2.673854 4.005435 4.879795 0.000000 4.977574 2.557475 7.489495 3.455032 2.160694 3.917138 1.093244 3.429697 2.181382 4.718145 5.250075 6.709726 5.011803 0.000000 2.928993 4.554279 8.807937 3.955322 3.442726 3.441182 2.176797 2.182416 1.093444 5.416241 6.400040 7.799368 4.340605 2.525418 0.000000 5.238444 4.069573 3.879112 2.169892 3.476365 2.641894 4.634001 4.033546 4.867319 1.102073 2.108483 2.617525 2.387535 5.588920 5.937833 0.000000 6.957787 2.588228 2.655924 2.928777 3.063208 4.261295 4.400635 5.282004 5.357655 2.191442 1.098304 2.182562 4.696469 4.896463 6.381349 3.118965 0.000000 6.494660 0.992030 4.206533 2.579072 1.988235 3.976227 3.224817 4.693393 4.418707 2.609945 2.358686 3.610418 4.718319 3.524011 5.368092 3.617357 1.938626 0.000000 7.503686 5.138454 2.074823 4.102400 5.099397 4.881872 6.450042 6.263782 6.955057 2.642957 2.192965 1.120975 4.618097 7.248696 8.046098 2.299947 3.140838 4.348282 0.000000 1.6661424 0.3541291 0.2938905 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= 136 136 136 136 137 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= 4095 NPrTT= 20775 LenC2= 3710 LenP2D= 12836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.12D-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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -956.699641049675 -956.696473244217 0.003167805459 -956.825890308790 -0.129417064574 -956.857123674163 -0.031233365373 -956.897148669311 -0.040024995148 -956.899217925402 -0.002069256090 -956.899501747258 -0.000283821856 -956.899530997142 -0.000029249884 -956.899536312026 -0.000005314884 -956.899563225925 -0.000026913899 -956.899563059141 0.000000166784 -956.899563319638 -0.000000260497 -956.899563388120 -0.000000068482 -956.899563406728 -0.000000018608 -956.899563407486 -0.000000000758 -956.899563407561 -0.000000000075 -956.899563407570 -0.000000000009 -956.899563407569 0.000000000000 -956.899563408 18 9.539633826514e+02 -3.647854712530e+03 1.039260154131e+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= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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. -7.29254784e-01 3.15937869e-01 3.52781380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.033320986 0.034084387 0.008286511 0.032484233 -0.018944408 -0.002355435 0.063740578 -0.035056710 -0.024390342 0.003963779 0.009739135 0.004501582 -0.015606931 -0.004966892 -0.005272803 0.002292551 0.001795628 0.004043933 0.007349642 -0.003971392 -0.000356589 0.015290400 -0.018497895 -0.005395893 -0.009755537 0.003197110 -0.000024509 -0.028327576 0.010102838 0.008530370 0.030738912 -0.007072599 -0.003586071 -0.058955181 0.019691524 0.013296471 0.000423440 0.001336094 0.000582198 0.000657246 -0.001131378 -0.000193555 -0.001178880 0.000091756 -0.000081908 0.003594487 0.001197616 -0.001912036 0.004947101 0.003412571 -0.004351517 -0.016120274 -0.005107470 0.000727411 -0.002217004 0.010100084 0.007952183 0.063740578 0.017491687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.915034976849 -956.915154340523 -0.000119363674 -956.915141073371 0.000013267151 -956.915157591669 -0.000016518297 -956.915157847171 -0.000000255502 -956.915175527730 -0.000017680559 -956.915175605186 -0.000000077456 -956.915175543580 0.000000061606 -956.915175663076 -0.000000119497 -956.915175666148 -0.000000003071 -956.915175666541 -0.000000000393 -956.915175666594 -0.000000000053 -956.915175666592 0.000000000002 -956.915175667 13 9.532483848434e+02 -3.621499539656e+03 1.026477267641e+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= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717347 -18.820971 -18.770486 -10.004841 -9.995515 -9.984955 -9.963952 -9.959528 -9.947491 -9.947166 -9.941627 -9.938221 -9.196322 -7.022224 -7.008219 -7.007992 -1.002721 -0.958806 -0.832234 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5.861744 5.892951 5.896397 8.796889 22.220832 22.415952 22.468633 22.525424 22.558403 22.612486 22.652553 22.693244 22.741792 41.492100 41.516299 217.699117 137.016892 29.116375 29.117568 15.956360 15.956545 15.956180 15.954788 15.954275 15.953881 15.955113 15.954075 15.954284 21.398147 20.478979 20.497757 20.497644 2.574111 2.668489 1.812382 2.200439 1.795796 1.651737 2.145819 1.657549 1.444488 1.904925 1.444176 1.401462 1.358968 1.781837 1.481748 1.424569 1.288963 1.267907 1.531409 1.865713 1.786588 1.538199 1.970976 1.615832 1.946550 1.534737 2.395175 1.914276 1.374171 1.858072 2.268270 1.705152 1.544603 1.814458 2.659003 1.567140 1.771379 1.580951 1.446682 1.493872 1.390767 1.607655 1.399671 1.440274 1.595039 1.545354 1.213698 1.328307 1.608356 1.689618 1.302607 1.566049 1.376425 1.257444 1.089014 1.347343 1.385724 1.722848 2.139896 1.711380 1.824329 1.926025 1.390839 1.621156 2.379704 1.943273 1.840148 2.476870 1.659272 1.886284 1.853296 1.988684 2.239604 2.262015 2.285681 1.904362 2.845943 2.349953 2.356992 2.724184 2.839650 3.118793 3.085282 2.439235 2.702457 2.555305 2.619243 2.469916 2.894862 2.528844 2.612192 2.754023 2.855561 2.750900 2.901411 2.946052 3.023078 2.991669 2.934495 2.788437 3.112510 3.233135 2.786834 2.732273 2.772532 2.736593 2.763220 2.970207 5.048370 5.089339 16.518478 16.515351 16.579485 34.862146 57.410632 57.407097 57.406012 57.399730 57.401500 57.398097 57.397487 57.392323 57.381823 105.846019 105.844807 561.924841 9.532483848434D+02 PT722.900S 2018-02-27T15:27:13.000+01:00 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 C C C C C C C C C H H H H H H H -0.006071 -0.392882 -0.165657 0.367235 0.101091 -0.327692 -0.318756 -0.187443 -0.187365 -0.264818 -0.209956 -0.150851 0.259065 0.266692 0.261462 0.237146 0.196111 0.346894 0.175793 0.00000 -9.98496 -9.96395 -9.95953 -9.94749 -9.94717 -9.94163 -9.93822 -9.19632 -7.02222 -7.00822 -7.00799 -1.00272 -0.95881 -0.83223 -0.78839 -0.76140 -0.71470 -0.68909 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71735 -18.82097 -18.77049 -10.00484 -9.99551 -9.98496 -9.96395 -9.95953 -9.94749 -9.94717 -9.94163 -9.93822 -9.19632 -7.02222 -7.00822 -7.00799 -1.00272 -0.95881 -0.83223 -0.78839 -0.76140 -0.71470 -0.68909 -0.62795 -0.58376 -0.56727 -0.54368 -0.51221 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 0.97465 1.01029 1.08890 0.92887 1.79345 1.79203 1.80199 0.22799 0.22817 0.22781 0.80553 0.78659 0.90895 0.78083 0.75882 0.96480 1.13229 0.85944 0.94832 0.90028 1.05170 1.15241 1.25464 0.24403 0.38609 0.47391 1.13258 0.85911 0.98222 0.86095 1.14000 1.12258 1.08764 0.27557 0.37623 0.36317 1.17430 0.81398 0.75099 0.40624 0.90546 0.88887 0.83045 -0.09710 -0.21828 0.18107 1.17446 0.81391 0.77309 0.35644 0.88774 0.82600 0.81034 0.03742 0.03695 0.18303 1.17437 0.81400 0.75226 0.54625 0.90309 0.92065 0.79237 0.01337 0.18538 0.22026 1.17434 0.81410 0.75262 0.53665 0.89434 0.93186 0.80242 0.02303 0.15412 0.23437 1.17445 0.81401 0.74405 0.66443 0.86268 0.83441 0.85060 -0.01928 -0.00503 0.21342 1.17441 0.81408 0.75719 0.52551 0.95396 0.87942 0.77262 0.15947 -0.03507 0.18866 1.17446 0.81393 0.76137 0.54505 0.92150 0.84792 0.81247 0.03180 0.19930 0.16415 1.17441 0.81406 0.75597 0.51938 0.90995 0.85508 0.84662 0.01305 0.19143 0.18934 1.17464 0.81402 0.79729 0.46390 0.87627 0.81558 0.79457 0.07878 0.15047 0.15675 0.51058 0.22752 0.50879 0.22644 0.51032 0.22528 0.51196 0.26420 0.51004 0.22210 0.47610 0.15570 0.51099 0.32656 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 C C C C C C C C C H H H H H H H -0.047510 -0.403114 -0.200056 0.364012 0.100617 -0.322001 -0.317854 -0.133735 -0.190248 -0.271946 -0.269295 -0.122270 0.261895 0.264771 0.264399 0.223835 0.267856 0.368194 0.162451 0.00000 -1.01219040e+00 5.37166325e-02 4.70565213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5727 0.1365 1.1961 2.8404 -98.8866 -76.1048 -77.3166 7.3922 6.6787 1.7990 -14.7839 7.9979 6.7861 7.3922 6.6787 1.7990 -81.1972 -23.4815 -23.1809 34.5987 -23.1125 -3.2359 30.9739 -7.5671 -2.4971 0.3146 -4163.4506 -860.9432 -173.9490 376.0700 150.4142 264.7539 -112.5777 48.4484 -115.4821 -680.2614 -588.5055 -168.8876 -22.3104 28.7026 92.0860 0 -956.9151757 9.709E-9 1.566E-4 -10.9914897,5.9462223,5.0452674,5.4958887,4.9654356,1.3375286 C01 [X(C9H7Cl1O2)] -1.0121904 0.0537166 0.4705652 @ 0.000032213 -0.000011432 -0.000028027 0.000387962 -0.000174694 -0.000191768 0.000030634 0.000013069 -0.000097250 -0.000408421 0.000058237 -0.000217266 -0.000162723 0.000056295 0.000207538 0.000359452 -0.000261335 -0.000060390 -0.000047189 0.000145883 0.000056965 -0.000367269 0.000261556 0.000056927 0.000148901 -0.000130645 -0.000069931 0.000369612 0.000065700 0.000171699 0.000007828 0.000063177 -0.000137316 0.000117351 -0.000227189 0.000120740 0.000020502 0.000067913 0.000018341 0.000005340 -0.000046570 0.000018759 -0.000056798 -0.000023473 0.000005762 -0.000023140 0.000015197 0.000017192 -0.000137609 -0.000042351 -0.000009218 -0.000171109 -0.000027786 0.000038983 -0.000105536 0.000198450 0.000098259 175.54809999999998 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000269544 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.54809999999998 0 1 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27787.inp" -scrdir="/scratch/" chk=000269544-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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| 0.000408 0.000155 0.009124 0.003530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.490206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.8587191444 142 328 142 47 47 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 0 175.54809999999998 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.020564 0.000000 8.833616 5.079108 0.000000 4.128505 2.494841 4.973863 0.000000 4.630281 1.395421 5.522974 1.435371 0.000000 2.787666 3.759178 6.090204 1.428929 2.452110 0.000000 4.104747 2.378475 6.919487 2.476337 1.414074 2.824297 0.000000 1.821713 4.199930 7.359633 2.454502 2.808651 1.398429 2.428566 0.000000 2.796908 3.683384 7.735937 2.861958 2.449696 2.453086 1.406947 1.413013 0.000000 5.257724 3.032140 3.642071 1.463331 2.561875 2.479608 3.842136 3.770389 4.323331 0.000000 6.545470 3.062568 2.418283 2.567701 3.178205 3.774606 4.568514 4.981287 5.322666 1.378708 0.000000 7.646766 4.437564 1.262499 3.880099 4.627050 4.911940 6.021137 6.223773 6.711915 2.471678 1.471462 0.000000 2.913174 4.664110 6.108731 2.184376 3.447164 1.094680 3.918944 2.166399 3.442080 2.673855 4.005436 4.879796 0.000000 4.977574 2.557475 7.489495 3.455033 2.160694 3.917138 1.093244 3.429697 2.181382 4.718145 5.250075 6.709726 5.011804 0.000000 2.928994 4.554280 8.807937 3.955323 3.442727 3.441183 2.176797 2.182416 1.093445 5.416241 6.400041 7.799368 4.340605 2.525418 0.000000 5.238443 4.069573 3.879112 2.169891 3.476365 2.641893 4.634001 4.033546 4.867319 1.102073 2.108484 2.617525 2.387535 5.588920 5.937833 0.000000 6.957787 2.588227 2.655923 2.928778 3.063209 4.261296 4.400635 5.282005 5.357655 2.191443 1.098304 2.182562 4.696470 4.896464 6.381350 3.118966 0.000000 6.494660 0.992030 4.206533 2.579073 1.988235 3.976227 3.224817 4.693393 4.418707 2.609945 2.358686 3.610418 4.718319 3.524012 5.368092 3.617357 1.938626 0.000000 7.503685 5.138453 2.074824 4.102400 5.099397 4.881872 6.450041 6.263782 6.955057 2.642957 2.192965 1.120975 4.618097 7.248696 8.046098 2.299948 3.140838 4.348282 0.000000 C9H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.54809999999998 AuxInfo=1/0/N:11,10,9,7,12,6,4,8,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s5;s1s6;s7s8;s4;s10;s3s11;s6;s7;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.6661425 0.3541291 0.2938905 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= 3710 LenP2D= 12836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.12D-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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -956.724457213499 -956.669522747555 0.054934465944 -956.820435554701 -0.150912807146 -956.850407039236 -0.029971484535 -956.911575709089 -0.061168669854 -956.914325312772 -0.002749603683 -956.914967907247 -0.000642594475 -956.915028201449 -0.000060294202 -956.915041385199 -0.000013183750 -956.915210116123 -0.000168730924 -956.915209819295 0.000000296828 -956.915210217651 -0.000000398356 -956.915210275418 -0.000000057767 -956.915210329571 -0.000000054153 -956.915210331753 -0.000000002181 -956.915210331789 -0.000000000036 -956.915210331804 -0.000000000015 -956.915210331800 0.000000000005 -956.915210332 18 9.532484393232e+02 -3.621499878936e+03 1.026477510137e+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= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 402652848 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= 7.44D-15 1.67D-09 XBig12= 8.46D+02 2.02D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 2.08D+02 2.83D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.35D+00 2.12D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.31D-03 3.98D-03. 49 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.25D-07 4.15D-05. 8 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 2.09D-11 7.50D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 2.89D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.078 8.046 115.898 1.479 -5.760 47.569 494.125 9.440 241.430 14.753 -14.503 72.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT555.900S 2018-02-27T15:30:01.000+01:00 -100.71734 -18.82097 -18.77049 -10.00484 -9.99551 -9.98495 -9.96395 -9.95953 -9.94749 -9.94717 -9.94162 -9.93822 -9.19631 -7.02222 -7.00821 -7.00798 -1.00272 -0.95881 -0.83223 -0.78839 -0.76140 -0.71469 -0.68909 -0.62794 -0.58376 -0.56727 -0.54368 -0.51221 -0.47426 -0.45609 -0.43555 -0.42893 -0.41820 -0.39726 -0.37726 -0.37161 -0.37009 -0.36282 -0.35844 -0.34808 -0.32463 -0.30764 -0.28349 -0.28177 -0.24889 -0.22027 -0.21498 -0.13015 -0.06617 -0.05405 -0.02997 -0.01514 0.02967 0.07141 0.08053 0.09017 0.11081 0.11978 0.12880 0.14005 0.14611 0.16338 0.18569 0.19382 0.21034 0.22454 0.23284 0.24988 0.25553 0.26326 0.28508 0.29887 0.30422 0.32108 0.32207 0.33464 0.34578 0.35579 0.35968 0.36675 0.37401 0.38008 0.39606 0.40229 0.40789 0.42637 0.44331 0.46078 0.47302 0.48231 0.49338 0.50487 0.51671 0.53988 0.58909 0.60171 0.61103 0.62482 0.67543 0.68687 0.69995 0.71156 0.71863 0.73237 0.77222 0.78254 0.82403 0.82716 0.86032 0.87185 0.92389 0.93783 0.94385 0.96902 1.01134 1.02177 1.06759 1.10177 1.14890 1.16414 1.24825 1.27344 1.32581 1.39555 1.65251 1.68823 5.86173 5.89290 5.89639 8.79690 22.22083 22.41595 22.46863 22.52543 22.55840 22.61249 22.65255 22.69325 22.74179 41.49209 41.51630 217.69913 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 C C C C C C C C C H H H H H H H -0.047480 -0.403103 -0.200060 0.363960 0.100577 -0.321948 -0.317892 -0.133772 -0.190241 -0.271935 -0.269277 -0.122270 0.261891 0.264789 0.264397 0.223861 0.267877 0.368183 0.162443 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 C C C C C C C C C -0.047480 -0.034919 -0.200060 0.363960 0.100577 -0.060058 -0.053103 -0.133772 0.074156 -0.048074 -0.001399 0.040172 0.00000 1.02084271e+00 2.19847350e-02 4.54265080e-01 2.27078299e+02 8.04628905e+00 1.15898455e+02 1.47852420e+00 -5.75982892e+00 4.75693100e+01 -6.0367 -1.2342 -0.0016 0.0014 0.0016 7.9692 60.3871 81.4848 112.0195 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 60.3856 81.4808 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