Gaussian 09 GINC-KIMIK2034 CBGUSER 000214756 EM64L-G09RevD.01 24-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 221.01909999999992 0 1 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14349.inp" -scrdir="/scratch/" chk=000214756.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 000214756 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 10 14 12 6 12 19 6 7 15 16 17 18 8 9 10 20 11 21 13 13 22 14 23 24 25 1.7282 1.7735 1.2183 1.4823 1.3935 1.0198 1.5401 1.5024 1.112 1.1102 1.113 1.1182 1.4039 1.4044 1.3947 1.091 1.3977 1.0885 1.3961 1.3986 1.0903 1.5215 1.0887 1.1087 1.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 12 6 6 6 7 7 15 4 4 4 5 5 17 5 5 8 7 7 10 7 7 11 1 1 8 9 9 13 3 3 4 10 10 11 2 2 2 12 12 24 4 4 4 5 5 5 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 13 13 13 14 14 14 14 14 14 12 19 19 7 15 16 15 16 16 5 17 18 17 18 18 8 9 9 10 20 20 11 21 21 8 13 13 13 22 22 4 14 14 11 23 23 12 24 25 24 25 25 119.9009 115.5516 121.1732 111.8981 109.6765 109.0556 110.681 110.678 104.5897 112.0404 108.0902 109.0285 110.6232 109.5187 107.4122 119.959 120.3469 119.6902 118.7064 120.8186 120.4742 120.3796 119.9529 119.6673 118.7393 118.8162 122.4443 120.5338 119.8624 119.6038 122.3117 121.6256 115.9078 118.2454 120.8229 120.9316 110.6301 109.1555 108.6971 111.3795 109.4913 107.3956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 12 12 12 19 19 19 6 6 19 19 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 1 1 8 8 9 9 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 17 18 5 17 18 3 14 3 14 4 17 18 4 17 18 4 17 18 8 9 8 9 8 9 10 20 10 20 11 21 11 21 1 13 1 13 13 22 13 22 11 23 11 23 10 23 10 23 2 24 25 2 24 25 -93.4875 144.372 27.9063 66.0262 -56.1144 -172.5801 -12.5175 171.94 -170.861 13.5966 -65.984 54.6992 172.9047 57.2437 177.9269 -63.8676 171.2315 -68.0853 50.1202 89.8297 -89.4499 -32.8283 147.8921 -148.3124 32.408 -179.3467 0.9856 -0.0624 -179.73 179.465 -0.7035 0.1835 -179.985 179.8163 -0.0403 -0.5148 179.6285 -0.2037 179.7797 179.9643 -0.0523 -179.8346 0.2889 0.022 -179.8546 0.1002 179.9766 -179.8833 -0.0068 133.3256 -105.0794 13.55 -51.0987 70.4963 -170.8743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5915 LenP2D= 19289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.40D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00186 0.00386 0.00602 0.01068 0.01536 0.01943 0.02061 0.02076 0.02101 0.02113 0.02116 0.02131 0.02137 0.02154 0.03684 0.04094 0.04363 0.05339 0.05444 0.06072 0.06917 0.09334 0.09444 0.12710 0.12833 0.13574 0.15029 0.15995 0.16000 0.16000 0.16011 0.16189 0.19144 0.21567 0.21875 0.22011 0.22338 0.23310 0.23593 0.23951 0.24791 0.25014 0.25079 0.27702 0.28536 0.29623 0.31880 0.32272 0.32401 0.32421 0.32577 0.32680 0.32803 0.33912 0.34729 0.34799 0.34975 0.35055 0.35374 0.41660 0.41793 0.44375 0.45203 0.45694 0.46240 0.46671 0.49616 0.91227 RFO step: Lambda=-5.38847582D-08. 1 2 0.00084490 0.00000030 0.00000018 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.45120 3.58809 2.40310 2.77722 2.59001 1.93699 2.94171 2.87575 2.08810 2.09142 2.09124 2.08561 2.68278 2.68343 2.66109 2.06850 2.66836 2.07234 2.65937 2.67356 2.06977 2.89201 2.06658 2.07876 2.07722 2.13283 2.08517 2.06410 1.97015 1.89128 1.87317 1.93394 1.91904 1.87270 1.96789 1.90648 1.86378 1.91382 1.91668 1.89332 2.10396 2.10561 2.07315 2.08387 2.10261 2.09662 2.10855 2.08535 2.08923 2.07234 2.07462 2.13621 2.10476 2.09717 2.08124 2.17811 2.04060 2.06436 2.05982 2.10724 2.11611 2.01128 1.84931 1.85215 1.91535 1.91176 1.92169 -1.94293 2.20780 0.16364 1.14775 -0.98470 -3.02886 -0.02797 3.13078 -3.11924 0.03951 -1.11197 1.01635 3.09517 1.03680 -3.11807 -1.03925 3.05399 -1.10088 0.97795 1.65184 -1.45670 -0.47303 2.70161 -2.54033 0.63431 -3.10977 0.04606 -0.00062 -3.12797 3.10924 -0.04359 0.00013 3.13047 -3.13557 0.00115 -0.00816 3.12855 -0.00012 3.13489 -3.13044 0.00457 3.13558 -0.00071 -0.00112 -3.13741 0.00059 3.13686 -3.13447 0.00179 3.06550 -1.13241 0.97921 -0.09190 1.99338 -2.17818 -0.00009 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00014 0.00020 -0.00005 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00002 -0.00006 -0.00002 0.00006 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00007 0.00005 -0.00004 0.00002 0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00008 -0.00009 0.00008 0.00010 -0.00004 0.00087 0.00083 0.00088 0.00065 0.00060 0.00066 -0.00019 -0.00013 0.00003 0.00010 -0.00004 -0.00004 -0.00008 0.00001 0.00002 -0.00003 -0.00007 -0.00007 -0.00011 -0.00049 -0.00055 -0.00055 -0.00060 -0.00047 -0.00052 -0.00003 0.00005 0.00002 0.00010 0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00007 -0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00034 0.00030 0.00037 0.00028 0.00024 0.00031 -0.00021 0.00023 0.00005 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00014 0.00002 0.00000 -0.00004 0.00010 0.00003 -0.00010 0.00001 0.00000 0.00000 -0.00006 -0.00005 0.00010 -0.00003 -0.00003 0.00002 -0.00006 0.00010 0.00001 -0.00003 0.00004 -0.00001 0.00008 -0.00002 -0.00005 -0.00003 0.00001 0.00002 0.00005 0.00007 -0.00012 0.00001 0.00001 -0.00003 -0.00010 0.00004 0.00006 0.00006 -0.00004 -0.00002 0.00002 -0.00009 -0.00022 0.00006 0.00007 0.00017 -0.00193 -0.00180 -0.00181 -0.00096 -0.00084 -0.00084 0.00073 0.00055 -0.00023 -0.00040 0.00071 0.00060 0.00064 0.00064 0.00053 0.00057 0.00076 0.00065 0.00069 -0.00082 -0.00065 -0.00079 -0.00062 -0.00084 -0.00067 0.00017 0.00008 0.00001 -0.00008 -0.00015 -0.00008 0.00002 0.00009 -0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00002 -0.00008 -0.00009 0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00020 -0.00027 0.00002 -0.00004 -0.00011 0.00018 -0.00035 0.00044 -0.00001 0.00004 -0.00001 -0.00001 -0.00011 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00005 -0.00006 0.00000 0.00007 0.00003 -0.00001 -0.00002 0.00005 0.00002 -0.00003 0.00006 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00001 -0.00007 0.00004 -0.00003 0.00007 -0.00003 -0.00004 0.00004 -0.00001 0.00010 -0.00002 -0.00008 -0.00003 0.00001 0.00002 0.00007 0.00008 -0.00015 0.00001 0.00000 -0.00001 -0.00010 0.00001 0.00009 0.00009 -0.00006 -0.00002 0.00003 -0.00017 -0.00031 0.00014 0.00017 0.00013 -0.00105 -0.00098 -0.00093 -0.00032 -0.00024 -0.00019 0.00054 0.00042 -0.00020 -0.00031 0.00066 0.00056 0.00055 0.00065 0.00055 0.00054 0.00069 0.00058 0.00058 -0.00131 -0.00120 -0.00134 -0.00123 -0.00131 -0.00119 0.00015 0.00013 0.00003 0.00002 -0.00012 -0.00004 0.00000 0.00008 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00001 -0.00009 -0.00009 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00013 0.00003 0.00039 0.00024 0.00014 0.00049 3.45084 3.58852 2.40310 2.77725 2.59000 1.93698 2.94160 2.87576 2.08810 2.09142 2.09123 2.08564 2.68276 2.68341 2.66111 2.06853 2.66837 2.07235 2.65942 2.67350 2.06977 2.89207 2.06661 2.07875 2.07720 2.13288 2.08518 2.06407 1.97021 1.89129 1.87317 1.93390 1.91899 1.87272 1.96791 1.90641 1.86382 1.91379 1.91675 1.89329 2.10392 2.10565 2.07314 2.08397 2.10259 2.09654 2.10852 2.08536 2.08925 2.07242 2.07470 2.13606 2.10477 2.09717 2.08123 2.17801 2.04061 2.06445 2.05991 2.10718 2.11608 2.01131 1.84914 1.85183 1.91549 1.91194 1.92181 -1.94399 2.20683 0.16271 1.14743 -0.98494 -3.02905 -0.02743 3.13120 -3.11943 0.03920 -1.11130 1.01691 3.09573 1.03745 -3.11752 -1.03870 3.05468 -1.10029 0.97853 1.65052 -1.45790 -0.47438 2.70038 -2.54164 0.63312 -3.10962 0.04619 -0.00059 -3.12796 3.10912 -0.04363 0.00012 3.13055 -3.13560 0.00110 -0.00818 3.12852 -0.00013 3.13488 -3.13053 0.00447 3.13561 -0.00068 -0.00109 -3.13737 0.00059 3.13685 -3.13448 0.00178 3.06563 -1.13238 0.97960 -0.09166 1.99352 -2.17769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.003340 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.014424e-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 R20 R21 R22 R23 R24 R25 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 10 14 12 6 12 19 6 7 15 16 17 18 8 9 10 20 11 21 13 13 22 14 23 24 25 1.8263 1.8987 1.2717 1.4696 1.3706 1.025 1.5567 1.5218 1.105 1.1067 1.1066 1.1037 1.4197 1.42 1.4082 1.0946 1.412 1.0966 1.4073 1.4148 1.0953 1.5304 1.0936 1.1 1.0992 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 12 6 6 6 7 7 15 4 4 4 5 5 17 5 5 8 7 7 10 7 7 11 1 1 8 9 9 13 3 3 4 10 10 11 2 2 2 12 12 24 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 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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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 12 12 12 19 19 19 6 6 19 19 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 9 9 5 5 8 8 7 7 20 20 7 7 21 21 1 1 8 8 9 9 22 22 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 6 6 6 6 6 6 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 5 17 18 5 17 18 3 14 3 14 4 17 18 4 17 18 4 17 18 8 9 8 9 8 9 10 20 10 20 11 21 11 21 1 13 1 13 13 22 13 22 11 23 11 23 10 23 10 23 2 24 25 2 24 -111.3219 126.4977 9.3759 65.7612 -56.4192 -173.5411 -1.6023 179.3806 -178.7191 2.2638 -63.711 58.2326 177.3404 59.4042 -178.6522 -59.5444 174.9808 -63.0756 56.0323 94.6434 -83.463 -27.1029 154.7907 -145.5503 36.3433 -178.1766 2.6392 -0.0354 -179.2197 178.1465 -2.4977 0.0072 179.3629 -179.6547 0.0656 -0.4676 179.2527 -0.0067 179.616 -179.3611 0.2616 179.6558 -0.0405 -0.0642 -179.7605 0.034 179.7286 -179.5921 0.1025 175.64 -64.8822 56.1049 -5.2652 114.2125 -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|-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 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.351246 0.000000 7.014793 3.735106 0.000000 5.374391 3.050258 2.289388 0.000000 5.206087 4.654437 3.628245 2.506483 0.000000 5.875745 4.377977 2.806581 1.482254 1.540141 0.000000 3.994289 4.613927 4.732016 3.054495 1.502384 2.520942 0.000000 2.692530 3.766999 4.941642 3.272289 2.516917 3.350816 1.403946 0.000000 4.497659 5.830773 5.917679 4.098720 2.522228 3.352839 1.404424 2.428314 0.000000 1.728180 4.467089 6.244124 4.412940 3.788235 4.561361 2.407764 1.394714 2.769485 0.000000 3.987371 6.296597 7.043180 5.062299 3.807950 4.577538 2.431366 2.806717 1.397730 2.398547 0.000000 6.031738 2.713207 1.218328 1.393540 3.361041 2.489662 4.133272 4.144529 5.329345 5.343281 6.307138 0.000000 2.694709 5.720121 7.198837 5.208634 4.320863 5.091992 2.818529 2.446107 2.428144 1.396076 1.398559 6.327878 0.000000 5.899263 1.773494 2.396477 2.471742 4.594081 3.851057 5.042864 4.653660 6.261977 5.633447 7.015560 1.521453 6.755312 0.000000 5.212970 4.329504 3.275853 2.744476 1.112023 2.182194 2.161899 2.678711 3.386994 4.044191 4.552176 3.157613 4.831697 4.307396 0.000000 6.049493 5.748119 4.281412 3.447360 1.110161 2.172774 2.160446 3.383043 2.683800 4.529394 4.055682 4.246100 4.827500 5.585019 1.758123 0.000000 6.149899 5.041220 3.725304 2.111966 2.195076 1.113006 2.750012 3.731103 3.128814 4.720301 4.281911 3.319582 4.976503 4.556173 3.111576 2.575952 0.000000 6.894122 4.975340 2.418072 2.127965 2.184769 1.118200 3.477192 4.340136 4.270548 5.612732 5.572508 2.603663 6.157893 4.109092 2.543778 2.444333 1.798335 0.000000 4.582595 2.690449 3.195941 1.019785 2.840327 2.130962 2.854629 2.784942 3.820592 3.711264 4.545399 2.110243 4.514036 2.645981 3.168738 3.865658 2.454168 3.020224 0.000000 2.837862 2.926230 4.360523 3.042175 2.737626 3.437135 2.175060 1.091025 3.423512 2.163098 3.897646 3.570152 3.429529 3.907741 2.496813 3.721902 4.071946 4.299714 2.656661 0.000000 5.586187 6.615554 6.142412 4.471142 2.729977 3.423492 2.164238 3.415363 1.088542 3.858013 2.155164 5.709884 3.410483 6.812744 3.713882 2.489989 3.017970 4.156084 4.376499 4.326045 0.000000 4.850997 7.334615 7.975982 5.971739 4.679639 5.381466 3.417652 3.897026 2.158718 3.389964 1.090317 7.266178 2.156694 8.010863 5.496339 4.754936 4.927408 6.325914 5.470117 4.987957 2.479407 0.000000 2.846480 6.427607 8.210264 6.184059 5.409580 6.144006 3.907240 3.429607 3.419077 2.166109 2.169492 7.288732 1.088748 7.591415 5.898411 5.896911 5.974135 7.222117 5.416117 4.322826 4.314288 2.496846 0.000000 6.392400 2.380111 3.045634 2.862980 5.262034 4.287132 5.631761 5.290218 6.718858 6.144468 7.405902 2.184929 7.162551 1.108709 5.156409 6.238841 4.774634 4.552833 2.911117 4.678015 7.232458 8.338838 7.941332 0.000000 6.632959 2.376672 2.543533 3.394970 5.293467 4.637000 5.879131 5.465192 7.165919 6.485473 7.964039 2.163945 7.678194 1.112701 4.820905 6.222350 5.445769 4.701952 3.702041 4.599670 7.699145 8.983765 8.517622 1.790248 0.000000 0.7130594 0.3653758 0.2539801 -9.96547 -9.96426 -9.94474 -9.92676 -9.91938 -9.91860 -9.91611 -9.91322 -9.91209 -9.19208 -9.18860 -7.01765 -7.01384 -7.00392 -7.00353 -7.00058 -6.99992 -0.98643 -0.85597 -0.83339 -0.81293 -0.78116 -0.72618 -0.68371 -0.67021 -0.64528 -0.59352 -0.56056 -0.54767 -0.52661 -0.47828 -0.47382 -0.45004 -0.43540 -0.42586 -0.41830 -0.40304 -0.39777 -0.39197 -0.38954 -0.36793 -0.35967 -0.35169 -0.34421 -0.33658 -0.31895 -0.30895 -0.29718 -0.28471 -0.27205 -0.27143 -0.24113 -0.22895 -0.22040 -0.21788 -0.05230 -0.04822 -0.04535 0.01452 0.02101 0.06200 0.08096 0.08895 0.10350 0.10624 0.11117 0.12521 0.12888 0.13456 0.13714 0.14962 0.15744 0.16136 0.16385 0.17207 0.18935 0.20654 0.22411 0.23627 0.24309 0.25967 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AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175371 0.000000 7.462956 4.076785 0.000000 5.611712 3.035451 2.341973 0.000000 5.340447 5.151012 3.913688 2.520449 0.000000 6.085053 4.475904 2.886515 1.469639 1.556687 0.000000 4.117571 5.049261 5.010811 3.082226 1.521783 2.565400 0.000000 2.791287 4.493979 5.318189 3.402688 2.554877 3.456910 1.419666 0.000000 4.620931 5.976518 6.104427 4.056483 2.556372 3.358224 1.420008 2.444010 0.000000 1.826295 5.020347 6.583524 4.522838 3.841410 4.665280 2.441529 1.408190 2.794665 0.000000 4.103242 6.377264 7.236315 5.039562 3.857314 4.606183 2.462585 2.826996 1.412033 2.419229 0.000000 6.416344 2.902618 1.271668 1.370572 3.531023 2.486992 4.300252 4.440488 5.384798 5.592419 6.370258 0.000000 2.792377 5.958996 7.461347 5.252646 4.380824 5.165942 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3.580262 2.188523 1.094604 3.443035 2.174512 3.921413 4.013753 3.451179 4.477520 2.491418 3.727990 4.248901 4.377051 2.955156 0.000000 5.717498 6.651112 6.266830 4.386958 2.758669 3.391277 2.179866 3.438301 1.096637 3.891249 2.175099 5.699827 3.445092 6.820056 3.766846 2.535282 2.931848 4.176503 4.325057 4.352645 0.000000 4.963683 7.276450 8.125272 5.922445 4.733885 5.396311 3.453734 3.922258 2.178864 3.412973 1.095275 7.279600 2.171494 8.040222 5.569975 4.817262 4.933174 6.370809 5.441574 5.016643 2.505709 0.000000 2.923228 6.604101 8.465082 6.231065 5.474346 6.222187 3.952956 3.454647 3.452250 2.179327 2.191475 7.429611 1.093587 7.785606 5.965102 5.954402 6.086938 7.291413 5.493715 4.347343 4.355425 2.517211 0.000000 7.353741 2.442078 2.738572 3.172215 5.608394 4.478554 6.123512 6.006595 7.106958 6.897000 7.872119 2.165509 7.790724 1.100032 5.517530 6.504784 4.953498 4.535772 3.330203 5.527279 7.489754 8.738136 8.593864 0.000000 6.538795 2.443863 2.677261 3.232016 5.214045 4.518183 5.724019 5.347664 6.942481 6.311041 7.703904 2.162273 7.439094 1.099219 4.797045 6.181017 5.302882 4.601409 3.410945 4.596139 7.475929 8.694850 8.259573 1.802673 0.000000 0.6580766 0.3170616 0.2361679 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 32203 LenC2= 5849 LenP2D= 18973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.45D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.63226857987 -1436.51629815551 0.115970424363 -1436.78012932960 -0.263831174098 -1436.74194666545 0.038182664154 -1436.88019666177 -0.138249996322 -1436.91240237763 -0.032205715859 -1436.91326463058 -0.000862252950 -1436.91345904085 -0.000194410271 -1436.91347466672 -0.000015625869 -1436.91347632885 -0.000001662126 -1436.91368937261 -0.000213043768 -1436.91368961241 -0.000000239796 -1436.91368948578 0.000000126634 -1436.91368968956 -0.000000203785 -1436.91368969575 -0.000000006192 -1436.91368969657 -0.000000000813 -1436.91368969664 -0.000000000068 -1436.91368969663 0.000000000005 -1436.91368970 18 1.432489866682e+03 -5.516977982286e+03 1.584326269346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.71429384e-01 -6.40588272e-01 7.11758263e-01 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001539283 0.045343899 -0.002080372 -0.028859426 0.035632213 -0.004655749 0.042888951 -0.039934547 -0.038658964 -0.001115295 -0.007268738 -0.007097862 0.003354332 -0.005252233 -0.013552467 0.010714327 -0.008298906 0.007571739 0.004352954 -0.004733759 -0.006289835 0.003257055 -0.000482702 -0.001540165 -0.001063004 -0.005757145 0.001404094 -0.001632346 -0.020414916 0.002171559 -0.008820788 -0.005543595 0.004192743 -0.038406824 0.024498485 0.038695809 -0.006654064 0.001252991 0.002292843 0.036927599 -0.016292132 0.007689293 0.000675077 -0.000424081 0.004929703 -0.000376894 0.000305877 0.003940449 0.000948823 0.001761882 -0.003938935 -0.004010711 0.009018703 0.003726170 0.001488796 0.004759346 0.002080897 0.001294562 0.001062183 -0.001387601 0.000327564 -0.005231993 -0.000599509 -0.003227177 -0.001150225 0.001059408 -0.002459168 0.002574195 0.000696595 -0.003158981 -0.000845640 -0.002845728 -0.007984645 -0.004579162 0.002195885 0.045343899 0.014625961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1436.93242466787 -1436.93253350312 -0.000108835255 -1436.93253077830 0.000002724818 -1436.93253441642 -0.000003638114 -1436.93258526165 -0.000050845231 -1436.93258501881 0.000000242834 -1436.93258536041 -0.000000341602 -1436.93258553558 -0.000000175164 -1436.93258560724 -0.000000071657 -1436.93258560911 -0.000000001879 -1436.93258560921 -0.000000000096 -1436.93258560924 -0.000000000030 -1436.93258561 12 1.431762525026e+03 -5.444727404059e+03 1.548596732165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706565 -100.706434 -18.748769 -14.041488 -10.020004 -9.975745 -9.973454 -9.950276 -9.937607 -9.928547 -9.928166 -9.927215 -9.923033 -9.921015 -9.185447 -9.185135 -7.011198 -7.010690 -6.997756 -6.997515 -6.997123 -6.996813 -0.961775 -0.862212 -0.817272 -0.783525 -0.771300 -0.728037 -0.687854 -0.675252 -0.652147 -0.601397 -0.562950 -0.551221 -0.532605 -0.480339 -0.475103 -0.445540 -0.437882 -0.430362 -0.419024 -0.401324 -0.397199 -0.392523 -0.380559 -0.365398 -0.354815 -0.351253 -0.347051 -0.331705 -0.322645 -0.316217 -0.293053 -0.281312 -0.272206 -0.269601 -0.244527 -0.232831 -0.225723 -0.220349 -0.059017 -0.056645 -0.046431 -0.033863 -0.019627 0.063114 0.072892 0.083117 0.094324 0.098873 0.101740 0.119102 0.124076 0.132016 0.139752 0.147582 0.150830 0.158378 0.159665 0.175344 0.183610 0.200526 0.219196 0.226581 0.241227 0.251044 0.259869 0.264071 0.268814 0.271952 0.288455 0.301232 0.304557 0.323973 0.335491 0.342819 0.347984 0.351408 0.362878 0.369476 0.372485 0.386198 0.392527 0.401499 0.413204 0.419582 0.423197 0.455895 0.460397 0.476190 0.494356 0.499742 0.511407 0.538399 0.555502 0.587627 0.597305 0.603246 0.609610 0.621596 0.637912 0.653882 0.666895 0.688353 0.699078 0.721718 0.736896 0.763205 0.776690 0.790650 0.807431 0.839367 0.857680 0.873110 0.884660 0.909744 0.931080 0.935878 0.979623 0.984704 1.013088 1.039255 1.063029 1.070284 1.092263 1.113734 1.124774 1.135114 1.172469 1.210293 1.215361 1.284555 1.332505 1.420645 1.461113 1.645879 5.872170 5.886028 5.899700 5.904561 5.907746 5.919550 8.672566 8.804341 22.278552 22.366097 22.495413 22.524475 22.556270 22.567653 22.629397 22.645285 22.666068 22.760282 31.461182 41.530535 217.548985 217.705983 137.017114 137.016888 29.117905 22.045598 15.958491 15.956485 15.956456 15.958751 15.955961 15.955538 15.955359 15.954001 15.954955 15.956578 21.398090 21.398476 20.479089 20.480257 20.496769 20.497495 20.497592 20.498262 2.444325 2.107575 1.836100 2.460117 2.265729 1.690077 1.766623 2.024949 1.951385 1.554685 1.488656 1.598933 1.616759 1.309913 1.133593 1.284980 1.157788 1.562605 1.560097 1.329703 1.269518 1.569172 1.669953 1.603991 1.279641 1.886984 1.377352 1.551626 1.594787 1.404258 1.733346 2.326513 2.374709 2.284288 1.280100 1.882799 1.756801 2.384722 1.439466 1.514232 2.551804 2.153440 2.656785 1.487912 1.637643 1.287244 1.246644 1.301169 1.033720 1.219970 1.295234 1.305636 1.384086 1.199031 1.483505 1.182255 1.402249 1.484548 1.361412 1.179185 1.201676 1.839175 1.149680 1.223762 1.268672 1.411040 1.317256 1.328888 1.386362 1.405613 1.966323 1.595453 1.763501 1.731999 2.047837 1.946497 2.078759 1.825200 1.850984 2.051434 2.090635 2.085019 2.196940 1.862818 2.210533 1.877587 1.982048 1.996080 3.162824 2.399201 2.298142 2.329358 2.361644 2.204510 2.904261 2.636157 2.395941 2.528921 2.760417 2.411781 2.714124 3.146360 2.996452 2.560509 2.784901 2.714596 2.798471 2.777796 2.765569 2.970236 2.806371 2.903671 2.900545 2.989726 2.849625 3.076553 2.997783 3.036339 3.065858 3.157495 2.736761 2.680194 3.238215 2.682674 2.737284 2.921353 2.964885 2.777265 2.639271 2.900470 2.744912 3.410513 3.070607 5.123380 16.519013 16.518625 16.546410 16.543538 16.570805 16.521447 34.774020 34.859855 57.407867 57.409432 57.411323 57.406561 57.383532 57.402970 57.397130 57.382135 57.396577 57.383034 80.074040 105.846282 561.747811 561.920437 1.431762525026D+03 PT1945.700S 2017-11-24T23:29:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.016633 0.001880 -0.219661 -0.351801 -0.552861 -0.395127 0.524733 -0.404289 -0.435568 -0.137107 -0.198596 0.286407 -0.245973 -0.735159 0.237848 0.220486 0.230926 0.259676 0.328278 0.286542 0.244469 0.234520 0.258635 0.283439 0.294935 0.00000 -9.97574 -9.97345 -9.95028 -9.93761 -9.92855 -9.92817 -9.92722 -9.92303 -9.92102 -9.18545 -9.18513 -7.01120 -7.01069 -6.99776 -6.99751 -6.99712 -6.99681 -0.96178 -0.86221 -0.81727 -0.78352 -0.77130 -0.72804 -0.68785 -0.67525 -0.65215 -0.60140 -0.56295 -0.55122 -0.53261 -0.48034 -0.47510 -0.44554 -0.43788 -0.43036 -0.41902 -0.40132 -0.39720 -0.39252 -0.38056 -0.36540 -0.35482 -0.35125 -0.34705 -0.33170 -0.32265 -0.31622 -0.29305 -0.28131 -0.27221 -0.26960 -0.24453 -0.23283 -0.22572 -0.22035 -0.05902 -0.05665 -0.04643 -0.03386 -0.01963 0.06311 0.07289 0.08312 0.09432 0.09887 0.10174 0.11910 0.12408 0.13202 0.13975 0.14758 0.15083 0.15838 0.15967 0.17534 0.18361 0.20053 0.21920 0.22658 0.24123 0.25104 0.25987 0.26407 0.26881 0.27195 0.28846 0.30123 0.30456 0.32397 0.33549 0.34282 0.34798 0.35141 0.36288 0.36948 0.37248 0.38620 0.39253 0.40150 0.41320 0.41958 0.42320 0.45589 0.46040 0.47619 0.49436 0.49974 0.51141 0.53840 0.55550 0.58763 0.59731 0.60325 0.60961 0.62160 0.63791 0.65388 0.66690 0.68835 0.69908 0.72172 0.73690 0.76320 0.77669 0.79065 0.80743 0.83937 0.85768 0.87311 0.88466 0.90974 0.93108 0.93588 0.97962 0.98470 1.01309 1.03925 1.06303 1.07028 1.09226 1.11373 1.12477 1.13511 1.17247 1.21029 1.21536 1.28456 1.33251 1.42065 1.46111 1.64588 5.87217 5.88603 5.89970 5.90456 5.90775 5.91955 8.67257 8.80434 22.27855 22.36610 22.49541 22.52447 22.55627 22.56765 22.62940 22.64529 22.66607 22.76028 31.46118 41.53054 217.54898 217.70598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97462 1.01036 1.08817 0.92945 1.80318 1.78241 1.80192 0.22736 0.22890 0.22781 0.92781 0.66431 0.90810 0.97391 0.57788 0.96595 0.74384 1.22403 0.97419 1.01193 1.08384 0.92751 1.79249 1.79445 1.80027 0.22843 0.22843 0.22802 0.78893 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0.23331 0.51133 0.25678 0.51068 0.26866 0.51362 0.25526 0.50708 0.23006 0.48369 0.17550 0.51117 0.21531 0.51526 0.24573 0.51478 0.25157 0.51111 0.22943 0.50449 0.19985 0.50453 0.20039 Mulliken charges: 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 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.059972 -0.075177 -0.267065 -0.353295 -0.544343 -0.375553 0.496240 -0.392531 -0.410299 -0.086708 -0.203092 0.282279 -0.239589 -0.654616 0.231891 0.220656 0.231121 0.262865 0.340808 0.273525 0.239010 0.233649 0.259459 0.295655 0.295081 0.00000 -7.99550270e-01 -8.19398535e-01 3.66434619e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0323 -2.0827 0.9314 3.0554 -99.8717 -98.9033 -97.1485 11.4246 -1.8269 -2.2664 -1.2305 -0.2621 1.4927 11.4246 -1.8269 -2.2664 -50.5340 -121.9207 -56.5863 -5.0082 4.4406 20.1597 11.8821 -34.3071 -20.7981 -6.6523 -3591.3841 -1749.6481 -534.2501 342.1336 -274.0529 164.9779 -86.0984 -279.7596 -81.7849 -940.4611 -680.1747 -391.2908 -40.2713 -124.1304 41.7068 0 -1436.9325856 9.814E-9 2.969E-5 -0.9148782,-0.194871,1.1097492,8.49394,-1.3582704,-1.6850499 C01 [X(C10H11Cl2N1O1)] -0.7995503 -0.8193985 0.3664346 @ 0.000004875 -0.000089299 0.000021335 -0.000024950 0.000035046 0.000016879 -0.000000850 -0.000030042 -0.000028025 -0.000018836 -0.000011135 -0.000040656 0.000027642 -0.000004202 0.000009711 -0.000016767 -0.000004831 -0.000015336 -0.000007139 0.000006448 -0.000010315 -0.000023117 -0.000047457 0.000031071 -0.000002284 -0.000000463 -0.000013821 0.000010010 0.000164255 -0.000029070 -0.000005495 0.000034605 0.000000078 -0.000013123 -0.000002770 0.000046156 0.000016093 -0.000072142 0.000009827 0.000079213 -0.000016472 -0.000021173 -0.000008062 0.000000751 0.000001322 -0.000010344 0.000002113 0.000012162 0.000002563 0.000005804 -0.000006716 0.000007929 -0.000005719 -0.000005632 0.000015077 -0.000000758 0.000005834 0.000008128 0.000009639 -0.000004828 -0.000000564 -0.000001100 -0.000000690 -0.000001376 0.000005590 -0.000001264 -0.000006091 0.000010683 0.000003303 -0.000012134 -0.000002288 0.000009063 -0.000020398 0.000013745 0.000010786 221.01909999999992 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000214756 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.01909999999992 0 1 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-909.inp" -scrdir="/scratch/" chk=000214756-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 000214756 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000138 0.000045 0.094477 0.033932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.590858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.4356108098 178 404 178 60 60 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.175372 0.000000 7.462955 4.076784 0.000000 5.611713 3.035451 2.341972 0.000000 5.340446 5.151011 3.913688 2.520449 0.000000 6.085054 4.475903 2.886515 1.469640 1.556686 0.000000 4.117571 5.049260 5.010810 3.082226 1.521782 2.565399 0.000000 2.791287 4.493979 5.318189 3.402689 2.554877 3.456910 1.419666 0.000000 4.620931 5.976518 6.104427 4.056484 2.556372 3.358224 1.420009 2.444009 0.000000 1.826295 5.020347 6.583524 4.522838 3.841410 4.665280 2.441529 1.408190 2.794665 0.000000 4.103242 6.377264 7.236315 5.039562 3.857314 4.606183 2.462585 2.826996 1.412033 2.419230 0.000000 6.416345 2.902618 1.271667 1.370573 3.531023 2.486993 4.300252 4.440488 5.384799 5.592420 6.370259 0.000000 2.792377 5.958996 7.461346 5.252646 4.380823 5.165941 2.859432 2.467166 2.455391 1.407280 1.414786 6.475766 0.000000 6.405370 1.898733 2.391921 2.491585 4.793245 3.873261 5.257041 5.034829 6.347003 5.970227 7.109368 1.530385 6.956975 0.000000 5.314173 5.126999 3.664159 2.757945 1.104976 2.174396 2.175182 2.694636 3.435445 4.084494 4.614871 3.419597 4.892977 4.606600 0.000000 6.163618 6.219282 4.552929 3.439624 1.106733 2.161988 2.165676 3.397707 2.721873 4.564477 4.106026 4.389051 4.879028 5.757721 1.781310 0.000000 6.422550 4.890584 3.694015 2.110921 2.192422 1.106638 2.804755 3.870987 3.120122 4.867651 4.314168 3.233467 5.081102 4.503314 3.091250 2.511134 0.000000 7.049733 5.059940 2.401591 2.077204 2.192319 1.103655 3.509327 4.402171 4.301730 5.682898 5.617559 2.527372 6.222905 4.049833 2.503527 2.465357 1.793582 0.000000 4.875084 2.453208 3.233505 1.025013 2.905325 2.166274 2.936004 2.982316 3.812832 3.874899 4.550434 2.063889 4.592884 2.619435 3.227451 3.905471 2.514975 3.007161 0.000000 2.910252 4.081661 4.844321 3.266682 2.773085 3.580262 2.188523 1.094605 3.443035 2.174512 3.921413 4.013754 3.451179 4.477520 2.491418 3.727990 4.248900 4.377051 2.955155 0.000000 5.717499 6.651112 6.266830 4.386958 2.758668 3.391277 2.179867 3.438302 1.096638 3.891250 2.175099 5.699828 3.445092 6.820057 3.766846 2.535283 2.931848 4.176502 4.325058 4.352646 0.000000 4.963684 7.276450 8.125272 5.922446 4.733885 5.396311 3.453735 3.922259 2.178864 3.412974 1.095275 7.279601 2.171494 8.040222 5.569975 4.817263 4.933173 6.370809 5.441574 5.016644 2.505710 0.000000 2.923228 6.604101 8.465081 6.231065 5.474345 6.222187 3.952956 3.454646 3.452249 2.179327 2.191475 7.429611 1.093587 7.785605 5.965102 5.954402 6.086937 7.291412 5.493715 4.347343 4.355425 2.517211 0.000000 7.353741 2.442078 2.738571 3.172215 5.608393 4.478554 6.123511 6.006595 7.106958 6.897000 7.872120 2.165509 7.790724 1.100033 5.517530 6.504784 4.953498 4.535772 3.330203 5.527279 7.489754 8.738136 8.593864 0.000000 6.538795 2.443862 2.677261 3.232016 5.214044 4.518184 5.724018 5.347664 6.942481 6.311040 7.703904 2.162273 7.439094 1.099219 4.797044 6.181017 5.302882 4.601409 3.410944 4.596138 7.475929 8.694850 8.259572 1.802672 0.000000 C10H11Cl2NO 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 0 0 0 0 0 0 221.01909999999992 AuxInfo=1/0/N:11,9,13,5,6,8,14,7,10,12,2,1,4,3/CRV:1.3,2.3,3.3,6.3,8.3,9.3,10.3,14.1/rA:25ClClO1NCCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s7;s1s8;s9;s3s4;s10s11;s2s12;s5;s5;s6;s6;s4;s8;s9;s11;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6580767 0.3170616 0.2361679 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= 6555 NPrTT= 32203 LenC2= 5849 LenP2D= 18973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.45D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1436.66216329951 -1436.29192386737 0.370239432138 -1436.74769175695 -0.455767889576 -1436.84098872031 -0.093296963369 -1436.91059229573 -0.069603575419 -1436.92968420662 -0.019091910885 -1436.93212418795 -0.002439981327 -1436.93234132186 -0.000217133910 -1436.93237080329 -0.000029481436 -1436.93237836497 -0.000007561679 -1436.93252642362 -0.000148058651 -1436.93252523190 0.000001191721 -1436.93252673038 -0.000001498483 -1436.93252670564 0.000000024741 -1436.93252674824 -0.000000042593 -1436.93252674934 -0.000000001099 -1436.93252674939 -0.000000000050 -1436.93252674940 -0.000000000015 -1436.93252675 18 1.431762763942e+03 -5.444728022695e+03 1.548597121194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.08D-15 1.28D-09 XBig12= 2.47D+02 7.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.08D-15 1.28D-09 XBig12= 6.59D+01 1.63D+00. 75 vectors produced by pass 2 Test12= 9.08D-15 1.28D-09 XBig12= 4.73D-01 1.34D-01. 75 vectors produced by pass 3 Test12= 9.08D-15 1.28D-09 XBig12= 3.35D-04 1.72D-03. 56 vectors produced by pass 4 Test12= 9.08D-15 1.28D-09 XBig12= 4.79D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 9.08D-15 1.28D-09 XBig12= 4.63D-12 2.81D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.28D-09 XBig12= 1.47D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.662 -15.891 153.303 -27.267 -8.915 91.617 255.908 -51.111 289.030 -77.629 -19.784 170.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.900S 2017-11-24T23:34:51.000+01:00 -100.70655 -100.70644 -18.74877 -14.04147 -10.01999 -9.97576 -9.97344 -9.95027 -9.93760 -9.92854 -9.92816 -9.92722 -9.92303 -9.92101 -9.18545 -9.18512 -7.01120 -7.01068 -6.99775 -6.99752 -6.99713 -6.99680 -0.96177 -0.86220 -0.81727 -0.78352 -0.77130 -0.72803 -0.68785 -0.67525 -0.65215 -0.60139 -0.56295 -0.55122 -0.53260 -0.48033 -0.47509 -0.44554 -0.43788 -0.43036 -0.41902 -0.40133 -0.39720 -0.39252 -0.38056 -0.36540 -0.35482 -0.35125 -0.34705 -0.33170 -0.32265 -0.31622 -0.29305 -0.28131 -0.27220 -0.26959 -0.24452 -0.23283 -0.22572 -0.22035 -0.05902 -0.05664 -0.04643 -0.03386 -0.01962 0.06312 0.07289 0.08313 0.09433 0.09887 0.10174 0.11911 0.12409 0.13202 0.13976 0.14758 0.15084 0.15838 0.15967 0.17537 0.18361 0.20052 0.21922 0.22657 0.24131 0.25109 0.25992 0.26410 0.26887 0.27198 0.28848 0.30127 0.30457 0.32397 0.33545 0.34282 0.34800 0.35139 0.36288 0.36950 0.37249 0.38624 0.39252 0.40150 0.41320 0.41960 0.42318 0.45587 0.46039 0.47617 0.49436 0.49973 0.51142 0.53840 0.55552 0.58760 0.59733 0.60323 0.60959 0.62162 0.63792 0.65388 0.66691 0.68833 0.69907 0.72172 0.73688 0.76321 0.77671 0.79069 0.80743 0.83937 0.85769 0.87311 0.88465 0.90975 0.93107 0.93588 0.97960 0.98469 1.01307 1.03923 1.06305 1.07031 1.09223 1.11374 1.12477 1.13511 1.17248 1.21031 1.21537 1.28456 1.33250 1.42066 1.46108 1.64590 5.87217 5.88607 5.89973 5.90459 5.90776 5.91958 8.67257 8.80433 22.27856 22.36611 22.49542 22.52448 22.55628 22.56766 22.62940 22.64529 22.66608 22.76029 31.46120 41.53053 217.54900 217.70598 1-A. Mulliken charges: 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 Cl Cl O N C C C C C C C C C C H H H H H H H H H H H -0.059925 -0.075291 -0.267063 -0.353297 -0.544295 -0.375628 0.496165 -0.392400 -0.410159 -0.086865 -0.203085 0.282304 -0.239562 -0.654399 0.231856 0.220653 0.231123 0.262903 0.340782 0.273463 0.238984 0.233653 0.259431 0.295614 0.295039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl O N C C C C C C C C C C -0.059925 -0.075291 -0.267063 -0.012515 -0.091786 0.118398 0.496165 -0.118937 -0.171176 -0.086865 0.030568 0.282304 0.019869 -0.063747 0.00000 -6.00952907e-01 -8.45936564e-01 6.06780582e-01 1.49662480e+02 -1.58910588e+01 1.53303150e+02 -2.72673879e+01 -8.91463330e+00 9.16168625e+01 -11.0806 -7.3912 -4.3737 -0.0025 -0.0022 -0.0020 8.1309 15.8545 26.5200 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6163 15.7030 26.4395 64.8361 94.1646 100.8369 177.5316 191.7156 219.3454 230.6191 308.1481 367.6579 377.8017 394.2511 417.7791 448.1902 502.9059 558.6432 591.8466 604.0830 664.3043 669.4715 674.5874 698.0237 785.9679 794.8994 836.6683 892.0942 906.2089 907.5096 916.6979 978.3058 982.6444 988.7545 1032.9778 1072.0596 1093.7083 1096.9365 1149.1986 1176.7965 1186.2193 1211.2233 1233.4042 1255.1188 1268.4939 1293.1046 1317.2708 1358.9924 1377.1967 1417.5615 1420.7602 1459.7287 1466.3811 1467.1068 1513.4475 1575.6904 1605.7046 1611.7331 2998.3035 3000.0336 3063.2153 3070.7616 3079.8616 3125.9895 3150.2636 3152.9407 3155.4727 3175.6801 3499.0857 7.7406 8.0622 8.7415 4.9838 3.3393 5.9117 5.4327 3.9227 4.7795 5.4177 3.2832 4.0610 8.0039 4.7312 2.9291 3.1379 4.6998 3.3517 3.7242 3.8637 2.9914 2.6383 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