Gaussian 09 GINC-KIMIK2029 CBGUSER 000077819 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.49889999999994 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25257.inp" -scrdir="/scratch/" chk=000077819.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 32 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 7 7 8 9 9 11 11 11 6 8 10 5 11 6 7 9 8 12 10 10 13 14 15 16 1.7306 1.729 1.7289 1.7921 1.8131 1.3949 1.3948 1.3949 1.3948 1.0882 1.3948 1.3948 1.0883 1.0935 1.0933 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 6 1 1 5 5 5 8 2 2 7 6 6 10 3 3 8 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 9 9 8 12 12 7 10 10 10 13 13 8 9 9 14 15 16 15 16 16 101.429 122.7865 117.2083 120.0051 122.587 117.4179 119.9952 119.9956 120.6683 119.3327 117.8665 122.1288 120.0047 119.999 120.0344 119.9666 122.1544 117.8452 120.0003 110.4218 109.0357 110.9844 108.5444 109.4603 108.3324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 13 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 6 7 14 15 16 1 9 1 9 8 12 8 12 10 13 10 13 2 10 2 10 3 9 3 9 3 8 3 8 119.9989 -59.9988 -54.1298 -173.3039 67.4414 -0.0051 -179.9935 179.9926 0.0042 -179.997 -0.6758 0.0052 179.3264 -179.9978 0.0142 -0.0089 -179.9969 179.9909 -0.0099 0.6606 -179.3402 -0.0351 -179.9956 179.9657 0.0053 -179.958 0.0042 0.0301 179.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3734 LenP2D= 11828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.25D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00356 0.01257 0.02002 0.02116 0.02148 0.02157 0.02158 0.02159 0.02171 0.02215 0.02336 0.09506 0.10457 0.12498 0.14131 0.15974 0.16007 0.16732 0.17742 0.19220 0.23598 0.24324 0.24819 0.24980 0.25002 0.25444 0.26652 0.29503 0.30663 0.32572 0.34268 0.34431 0.34513 0.34806 0.35015 0.39429 0.42472 0.43143 0.44540 0.46612 0.48104 0.50635 RFO step: Lambda=-3.49059710D-07. 1 2 3 0.00151592 0.00000229 0.00000000 0.00000164 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.43519 3.42120 3.41423 3.44881 3.54929 2.68285 2.67586 2.65365 2.66262 2.06403 2.66324 2.66594 2.06512 2.08079 2.08047 2.08077 1.77274 2.07485 2.15857 2.04977 2.09098 2.06007 2.13214 2.11007 2.11020 2.06291 2.06264 2.11591 2.10463 2.08440 2.10131 2.09747 2.12687 2.07096 2.08536 1.93724 1.82919 1.93648 1.90805 1.94131 1.90800 -3.13162 0.01017 -1.09301 3.13232 1.07490 -0.00041 3.14077 3.14100 -0.00100 -3.14110 0.00107 0.00069 -3.14032 -3.14141 -0.00020 0.00059 -3.14139 -3.14107 0.00003 -0.00004 3.14106 -0.00035 3.14061 -3.14143 -0.00047 3.14115 0.00016 -0.00006 -3.14105 -0.00015 -0.00012 0.00002 -0.00013 -0.00001 -0.00023 0.00006 0.00008 -0.00002 -0.00002 -0.00007 -0.00003 -0.00004 -0.00002 -0.00005 -0.00002 -0.00010 -0.00007 -0.00003 0.00010 -0.00001 0.00002 -0.00002 -0.00008 0.00002 0.00006 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00007 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00041 -0.00039 0.00030 0.00030 0.00028 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00050 -0.00030 0.00026 -0.00028 0.00013 -0.00058 0.00021 0.00026 -0.00010 -0.00010 -0.00012 -0.00015 -0.00011 -0.00009 -0.00016 -0.00009 -0.00013 -0.00027 -0.00019 0.00046 0.00005 0.00004 -0.00009 -0.00042 0.00001 0.00042 -0.00007 0.00005 0.00002 -0.00028 -0.00006 0.00034 -0.00014 -0.00017 0.00031 -0.00010 -0.00003 -0.00051 0.00020 0.00020 0.00023 -0.00139 -0.00165 0.00332 0.00314 0.00314 0.00005 0.00010 0.00029 0.00035 0.00020 0.00000 -0.00006 -0.00025 -0.00030 0.00002 -0.00035 -0.00004 -0.00030 -0.00022 -0.00011 -0.00003 -0.00011 0.00030 -0.00019 0.00021 0.00046 0.00006 0.00015 -0.00025 -0.00049 -0.00029 0.00025 -0.00028 0.00013 -0.00056 0.00020 0.00026 -0.00009 -0.00009 -0.00011 -0.00014 -0.00011 -0.00008 -0.00015 -0.00009 -0.00021 -0.00022 -0.00023 0.00045 0.00006 0.00004 -0.00010 -0.00040 -0.00001 0.00041 -0.00006 0.00005 0.00001 -0.00026 -0.00007 0.00032 -0.00013 -0.00016 0.00030 -0.00011 -0.00002 -0.00048 0.00021 0.00018 0.00023 -0.00180 -0.00204 0.00362 0.00344 0.00343 0.00003 0.00011 0.00026 0.00033 0.00019 -0.00002 -0.00005 -0.00026 -0.00027 0.00002 -0.00035 -0.00005 -0.00028 -0.00021 -0.00008 -0.00001 -0.00009 0.00027 -0.00016 0.00020 0.00043 0.00007 0.00013 -0.00022 3.43471 3.42091 3.41448 3.44853 3.54942 2.68229 2.67606 2.65391 2.66253 2.06394 2.66312 2.66580 2.06501 2.08071 2.08032 2.08069 1.77253 2.07463 2.15833 2.05022 2.09104 2.06011 2.13204 2.10967 2.11019 2.06333 2.06258 2.11596 2.10464 2.08414 2.10125 2.09779 2.12673 2.07080 2.08566 1.93713 1.82916 1.93600 1.90826 1.94149 1.90823 -3.13342 0.00813 -1.08939 3.13576 1.07833 -0.00037 3.14088 3.14126 -0.00067 -3.14091 0.00105 0.00064 -3.14058 3.14150 -0.00018 0.00024 -3.14144 -3.14135 -0.00019 -0.00012 3.14104 -0.00044 3.14089 -3.14159 -0.00027 3.14157 0.00024 0.00007 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000052 0.006347 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.058856e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 5 6 7 7 8 9 9 11 11 11 6 8 10 5 11 6 7 9 8 12 10 10 13 14 15 16 1.8178 1.8104 1.8067 1.825 1.8782 1.4197 1.416 1.4043 1.409 1.0922 1.4093 1.4108 1.0928 1.1011 1.1009 1.1011 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 5 4 4 6 1 1 5 5 5 8 2 2 7 6 6 10 3 3 8 4 4 4 14 14 15 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 6 7 7 5 9 9 8 12 12 7 10 10 10 13 13 8 9 9 14 15 16 15 16 16 101.5705 118.8801 123.6768 117.4431 119.8043 118.0331 122.1625 120.898 120.9057 118.1963 118.1808 121.2326 120.5866 119.4275 120.3964 120.1761 121.8605 118.6573 119.4822 110.9957 104.8046 110.9523 109.3231 111.229 109.3205 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 11 5 5 5 4 4 7 7 4 4 6 6 1 1 5 5 5 5 12 12 2 2 7 7 6 6 13 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 6 7 14 15 16 1 9 1 9 8 12 8 12 10 13 10 13 2 10 2 10 3 9 3 9 3 8 3 -179.4286 0.5827 -62.6249 179.4687 61.5872 -0.0233 179.953 179.9661 -0.0576 -179.9717 0.0615 0.0394 -179.9274 180.0105 -0.0114 0.0337 -179.9882 -179.9698 0.0016 -0.0022 179.9693 -0.0201 179.9438 -179.9907 -0.0268 179.9745 0.0094 -0.0036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.49889999999994 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.247921 0.000000 5.337922 3.234502 0.000000 3.297719 5.386791 6.309123 0.000000 2.746049 3.987499 4.517805 1.792074 0.000000 1.730567 4.517950 3.987322 2.804375 1.394890 0.000000 4.031733 2.681323 4.026483 2.728144 1.394804 2.416008 0.000000 4.519158 1.729011 2.738899 4.040653 2.415834 2.789676 1.394822 0.000000 2.676542 4.026319 2.680920 4.092618 2.415993 1.394927 2.789762 2.415910 0.000000 3.984679 2.738661 1.728905 4.580433 2.789652 2.415967 2.415977 1.394842 1.394806 0.000000 4.511503 5.520062 6.881245 1.813087 2.790427 3.881515 3.204903 4.476183 4.983084 5.226465 0.000000 4.907970 2.796876 4.887171 2.846336 2.162895 3.406650 1.088220 2.148698 3.877889 3.397609 2.985072 0.000000 2.800244 4.893603 2.807752 4.960229 3.402496 2.156331 3.878025 3.401944 1.088263 2.155500 5.893611 4.966141 0.000000 4.296890 5.576213 6.603648 2.422108 2.920154 3.731410 3.395674 4.464344 4.724723 5.032532 1.093501 3.413683 5.545886 0.000000 5.157805 6.553672 7.964460 2.403251 3.759532 4.792388 4.250888 5.553319 5.978009 6.298608 1.093292 3.940190 6.844947 1.775240 0.000000 5.253311 4.927284 6.766003 2.429193 3.050065 4.309867 2.966569 4.191695 5.229210 5.180940 1.092914 2.421409 6.229073 1.785080 1.772398 0.000000 0.8894543 0.4241443 0.2966001 -9.98622 -9.98509 -9.96113 -9.94245 -9.94201 -9.92683 -9.20751 -9.20649 -9.20276 -7.69846 -7.03322 -7.03216 -7.02844 -7.01935 -7.01855 -7.01833 -7.01758 -7.01469 -7.01376 -5.72212 -5.71638 -5.70657 -0.87448 -0.84095 -0.81767 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-0.00005 -0.00012 0.00000 -0.00001 -0.00003 0.00005 -0.00056 -0.00001 -0.00011 -0.00001 -0.00042 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00014 0.00000 0.00023 0.00322 0.00397 -0.00375 -0.02164 0.04660 0.04739 -0.04957 -0.08256 -0.05276 -0.05028 0.00913 0.04505 0.01251 0.05615 -0.07999 -0.04745 0.18150 0.14621 0.02969 -0.01361 0.01506 0.00830 0.04631 -0.00778 -0.02342 -0.01344 0.01822 -0.03353 -0.03657 -0.09101 -0.00428 0.01304 0.01450 0.01011 -0.02427 -0.01318 0.01432 -0.02874 -0.03882 0.02744 -0.05465 -0.04861 -0.05042 -0.11511 -0.08068 0.03034 0.03618 -0.07642 0.01117 -0.00501 0.04810 0.00114 -0.00042 -0.00827 -0.00120 -0.00838 -0.04376 -0.00444 0.01461 0.00723 -0.00954 0.02486 0.00579 -0.10148 0.07580 0.00701 -0.07514 0.05830 -0.05450 -0.04735 -0.03116 -0.11368 0.02274 -0.00220 -0.01706 0.05371 0.01798 0.04245 -0.00831 -0.05627 -0.01743 -0.06340 0.15785 -0.08143 -0.01978 0.04480 -0.07809 0.37684 -0.14486 -0.13464 0.03769 -1.14874 -0.65588 0.01866 0.47120 0.03909 0.16118 -0.02744 0.01549 -0.02789 0.00934 -0.00034 0.00374 -0.00093 -0.00087 -0.00306 -0.00141 -0.00276 0.00352 0.00182 0.03759 0.00409 -0.00462 -0.00552 0.00479 0.00078 0.02681 0.00935 -0.00521 -0.00298 0.00335 0.00721 0.00118 -0.00073 -0.00107 0.00000 0.00002 -0.00001 0.00007 0.00013 0.00076 -0.00022 -0.00042 0.00005 -0.00068 0.00446 0.00008 0.00066 -0.00013 0.00106 -0.00003 -0.00007 -0.00009 -0.00004 0.00012 0.00002 0.00004 -0.00004 0.00025 -0.00135 0.00051 -0.00166 -0.00181 0.00257 0.00337 0.00611 -0.01261 -0.00822 0.00741 -0.01143 -0.01064 -0.02344 0.00748 0.03250 -0.00081 0.04232 -0.05923 -0.03489 0.10583 0.07487 0.04470 -0.01018 0.01749 0.00832 0.06400 -0.02251 -0.03164 -0.02719 0.03003 -0.05599 -0.04680 -0.13808 -0.00293 0.01777 -0.01841 0.07193 -0.31033 0.02073 0.09720 -0.64798 -1.17767 0.13006 -0.57822 -0.47347 -0.49136 -1.25641 -0.98717 0.38507 0.50005 -0.28865 0.13091 -0.07522 0.27005 -0.11252 0.04203 0.05624 0.03350 -0.03488 -0.24408 0.08615 -0.02900 0.13442 -0.05027 0.25624 -0.04727 -0.21901 0.13234 -0.01429 -0.28213 0.02405 -0.07847 -0.16880 -0.13719 -0.12505 0.02594 -0.00711 -0.07552 -0.06567 0.07594 0.06079 0.01153 0.15931 0.17848 -0.56366 -0.92676 -0.72332 0.42693 0.38130 -0.24843 -0.14094 0.57216 0.04230 0.41661 2.03204 1.00262 0.33470 -0.85471 -0.31246 -0.30683 0.04497 -0.13435 0.13427 -0.11971 0.00994 -0.01566 0.00543 0.00873 0.00608 0.01104 0.01728 -0.02481 -0.01765 -0.07932 -0.02664 0.03106 0.02926 -0.00656 0.00381 -0.17958 -0.06666 0.04404 0.02003 -0.01870 -0.01492 -0.00610 0.00630 0.00551 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22403 0.97464 1.00942 1.09338 0.91680 1.79592 1.79030 1.80230 0.22728 0.22782 0.22746 0.84322 0.77117 0.91671 0.77700 0.67020 0.95234 0.74382 1.22403 0.97458 1.00961 1.09182 0.91957 1.79573 1.79045 1.80239 0.22730 0.22784 0.22746 0.84077 0.77266 0.91777 0.77084 0.67389 0.95444 0.74382 1.22403 0.97458 1.00968 1.09231 0.91907 1.78390 1.80264 1.80198 0.22827 0.22681 0.22749 0.69021 0.92824 0.91257 0.53854 0.90843 0.94558 0.74102 1.22739 0.97714 1.00833 1.07571 0.84716 1.79281 1.80423 1.80007 0.21195 0.20968 0.21073 0.62746 0.77927 0.72082 0.39871 0.66407 0.62375 1.17432 0.81397 0.73827 0.59901 0.87888 0.91891 0.82278 0.03537 -0.08494 0.23093 1.17435 0.81388 0.74565 0.67025 0.89284 0.86587 0.84398 -0.00200 -0.04443 0.23788 1.17434 0.81399 0.75470 0.48128 0.89718 0.95230 0.78515 -0.11724 0.20238 0.20323 1.17433 0.81391 0.74506 0.62902 0.89650 0.85457 0.85932 0.02104 -0.10154 0.24019 1.17433 0.81401 0.75258 0.48795 0.89921 0.94569 0.79440 -0.05650 0.15542 0.20764 1.17433 0.81394 0.74602 0.62446 0.81520 0.93978 0.85435 -0.02877 -0.06240 0.23471 1.17419 0.81437 0.72461 0.81206 0.95668 0.90579 0.87490 0.24365 0.19757 0.17347 0.51213 0.20543 0.50921 0.20509 0.50905 0.21449 0.50766 0.22096 0.51268 0.22697 -0.9138 1.0972 1.2967 1.9288 -94.3262 -87.3853 -92.9018 -7.4234 -4.2847 1.1123 -2.7885 4.1525 -1.3640 -7.4234 -4.2847 1.1123 -24.5548 5.7357 4.4187 -6.5993 14.7606 14.7744 -2.7450 0.5321 3.0138 -6.0295 -2698.8381 -1334.5884 -182.6383 -133.6371 -71.1689 -88.1203 5.7116 -35.5576 13.4446 -661.0288 -496.9697 -267.5182 20.5492 -14.8400 -21.8261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.49889999999994 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.421994 0.000000 5.525570 3.301770 0.000000 3.204753 5.619681 6.482621 0.000000 2.808121 4.104600 4.659697 1.825033 0.000000 1.817826 4.604255 4.085532 2.801626 1.419704 0.000000 4.109417 2.769882 4.127326 2.863877 1.416004 2.423551 0.000000 4.611836 1.810423 2.817552 4.168095 2.457520 2.794301 1.408998 0.000000 2.770532 4.118587 2.774747 4.130464 2.471838 1.404252 2.820628 2.435865 0.000000 4.091484 2.812432 1.806733 4.677013 2.853254 2.430807 2.447921 1.409325 1.410755 0.000000 5.026668 5.388809 7.169682 1.878202 2.869396 4.224100 3.059380 4.454515 5.329800 5.424638 0.000000 4.994292 2.851254 4.969886 3.045059 2.187879 3.427972 1.092239 2.152338 3.912346 3.422800 2.539089 0.000000 2.888413 4.987930 2.898225 4.972659 3.458125 2.172349 3.913423 3.428935 1.092812 2.175858 6.326776 5.005154 0.000000 5.431448 5.031950 7.027609 2.494409 3.086488 4.452945 2.982227 4.285321 5.421857 5.354190 1.101109 2.317562 6.449010 0.000000 5.596902 6.469691 8.242854 2.407580 3.809746 5.077921 4.149751 5.550273 6.280195 6.479924 1.100938 3.626942 7.230333 1.796319 0.000000 5.418632 5.024036 7.011197 2.493816 3.076288 4.438992 2.973644 4.273444 5.405590 5.338734 1.101099 2.317420 6.431669 1.817386 1.796282 0.000000 0.8402891 0.4104077 0.2762381 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= 146 146 146 146 146 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3704 LenP2D= 11651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.05D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2047.06275338714 -2047.09393528511 -0.031181897968 -2047.22254670370 -0.128611418586 -2047.22542005212 -0.002873348428 -2047.25192428583 -0.026504233706 -2047.25283544850 -0.000911162670 -2047.25297078866 -0.000135340157 -2047.25297605061 -0.000005261953 -2047.25297724149 -0.000001190876 -2047.25321994623 -0.000242704745 -2047.25322016111 -0.000000214884 -2047.25322013339 0.000000027728 -2047.25322017821 -0.000000044823 -2047.25322018147 -0.000000003256 -2047.25322018169 -0.000000000229 -2047.25322018169 0.000000000000 -2047.25322018172 -0.000000000023 -2047.25322018170 0.000000000013 -2047.25322018 18 2.041842270481e+03 -6.748005750758e+03 1.710356596336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59513425e-01 4.31687788e-01 5.10164375e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 16 6 6 6 6 6 6 6 1 1 1 1 1 -0.025149712 -0.027582404 0.000719836 0.026604429 0.028519940 -0.000690689 0.036857318 -0.006649568 0.004899207 -0.022617712 -0.017237615 -0.026185467 -0.009038056 0.010188612 0.002324755 0.017294219 0.009944832 -0.000452474 0.005520436 0.001544591 -0.000274458 -0.014957207 -0.006879098 0.000348783 0.002483660 -0.006563186 -0.000004056 -0.017277136 -0.002619121 -0.001618232 0.002330326 0.013617754 0.018185561 -0.001276558 0.002688891 -0.001339164 0.001441546 -0.002893463 0.000567824 0.000854191 -0.001394893 0.005152426 -0.005486302 -0.000655002 -0.002796916 0.002416558 0.005969729 0.001163064 0.036857318 0.012698722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2047.27048789284 -2047.27054683853 -0.000058945693 -2047.27054698109 -0.000000142563 -2047.27054741445 -0.000000433356 -2047.27077340391 -0.000225989459 -2047.27077357218 -0.000000168273 -2047.27077331224 0.000000259943 -2047.27077365935 -0.000000347115 -2047.27077366597 -0.000000006621 -2047.27077366626 -0.000000000289 -2047.27077366627 -0.000000000010 -2047.27077366629 -0.000000000015 -2047.27077367 12 2.040984113193e+03 -6.703203861815e+03 1.688448774491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -100.723045 -100.722091 -100.722002 -88.116880 -9.994847 -9.992654 -9.991942 -9.976029 -9.949606 -9.947986 -9.943509 -9.201937 -9.201004 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97488 1.00982 1.09314 0.92543 1.79565 1.78912 1.80250 0.22763 0.22829 0.22770 0.83536 0.75087 0.91625 0.80819 0.69372 0.96885 0.74384 1.22400 0.97486 1.00987 1.09306 0.92356 1.79603 1.78878 1.80248 0.22762 0.22836 0.22771 0.84021 0.74635 0.91589 0.80977 0.68446 0.96777 0.74384 1.22400 0.97483 1.00994 1.09362 0.92183 1.78172 1.80309 1.80246 0.22887 0.22703 0.22769 0.65684 0.93076 0.91583 0.55376 0.93769 0.96525 0.74108 1.22729 0.97852 1.00709 1.08957 0.84966 1.79100 1.79250 1.81090 0.21217 0.21160 0.20913 0.60352 0.62711 0.85680 0.39150 0.40664 0.91939 1.17440 0.81399 0.73907 0.65365 0.86056 0.91024 0.80978 0.00047 -0.04028 0.25339 1.17444 0.81397 0.74337 0.67312 0.87658 0.81616 0.85415 -0.01307 -0.07263 0.23626 1.17432 0.81404 0.74890 0.51440 0.88789 0.94136 0.80314 -0.21304 0.16712 0.23367 1.17444 0.81393 0.73891 0.69367 0.88309 0.81989 0.84679 0.00950 -0.09171 0.23489 1.17436 0.81406 0.75392 0.50219 0.89278 0.94176 0.78928 -0.04547 0.15461 0.21273 1.17442 0.81399 0.74057 0.65971 0.77541 0.92525 0.85636 -0.02646 -0.07018 0.23963 1.17426 0.81436 0.72390 0.82303 0.95349 0.79277 0.95374 0.26399 0.13145 0.24191 0.51098 0.21748 0.50574 0.20871 0.50645 0.22326 0.50460 0.22438 0.50637 0.22302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S C C C C C C C H H H H H -0.015246 -0.004598 0.000951 0.274527 -0.175255 -0.102360 -0.071798 -0.123406 -0.190229 -0.088702 -0.872895 0.271543 0.285551 0.270283 0.271025 0.270609 0.00000 -7.51705928e-01 7.41988081e-01 1.51066089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9106 1.8859 0.3840 2.7120 -93.2880 -87.0425 -94.0954 -10.7230 -1.7766 2.0189 -1.8127 4.4328 -2.6201 -10.7230 -1.7766 2.0189 -37.3809 34.4288 -29.5474 -11.5236 30.9510 -4.9728 -2.4343 12.8654 -8.5653 -3.9787 -2802.2388 -1494.9951 -156.0624 -184.0719 58.2726 -131.8685 -78.7405 84.4793 -88.1865 -691.5803 -520.4978 -283.3407 -13.1367 19.6934 -40.1971 0 -2047.2707737 5.698E-9 8.681E-5 -1.3477092,3.2956796,-1.9479704,-7.9722868,-1.3208836,1.5009783 C01 [X(C7H5Cl3S1)] -0.7517059 0.7419881 0.1510661 @ 0.000086844 0.000121528 0.000014318 -0.000082404 -0.000083870 -0.000013339 0.000023646 -0.000002781 -0.000007884 0.000107453 -0.000039323 -0.000048005 0.000048570 -0.000239393 -0.000039890 -0.000313575 0.000080108 0.000023936 0.000022003 0.000188551 0.000037664 0.000101823 -0.000014496 -0.000024477 0.000199887 -0.000054633 0.000001166 -0.000153386 0.000072731 0.000030979 -0.000040832 0.000081107 0.000049668 -0.000015656 -0.000029241 -0.000000725 -0.000035787 0.000023999 0.000007532 0.000003023 -0.000019218 -0.000025345 0.000048786 -0.000026731 0.000000325 -0.000000395 -0.000058337 -0.000005924 222.49889999999994 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000077819 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5Cl3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.49889999999994 0 1 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1971.inp" -scrdir="/scratch/" chk=000077819-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 000077819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 32 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000299 0.000083 0.020030 0.007491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.422760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 926.5002130380 152 332 152 57 57 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.49889999999994 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 6.421995 0.000000 5.525570 3.301770 0.000000 3.204754 5.619681 6.482620 0.000000 2.808122 4.104600 4.659697 1.825033 0.000000 1.817826 4.604255 4.085531 2.801626 1.419705 0.000000 4.109418 2.769882 4.127326 2.863877 1.416004 2.423551 0.000000 4.611836 1.810423 2.817552 4.168095 2.457520 2.794301 1.408998 0.000000 2.770533 4.118586 2.774746 4.130464 2.471839 1.404252 2.820628 2.435865 0.000000 4.091485 2.812432 1.806733 4.677012 2.853254 2.430807 2.447921 1.409325 1.410754 0.000000 5.026668 5.388809 7.169681 1.878202 2.869395 4.224100 3.059379 4.454515 5.329799 5.424638 0.000000 4.994293 2.851254 4.969886 3.045058 2.187879 3.427973 1.092239 2.152339 3.912346 3.422801 2.539088 0.000000 2.888413 4.987930 2.898225 4.972659 3.458125 2.172348 3.913422 3.428935 1.092812 2.175858 6.326776 5.005154 0.000000 5.431448 5.031950 7.027609 2.494409 3.086488 4.452945 2.982227 4.285321 5.421857 5.354190 1.101109 2.317562 6.449010 0.000000 5.596902 6.469691 8.242854 2.407580 3.809746 5.077921 4.149752 5.550273 6.280195 6.479924 1.100939 3.626942 7.230333 1.796319 0.000000 5.418632 5.024036 7.011196 2.493815 3.076287 4.438992 2.973645 4.273444 5.405590 5.338734 1.101098 2.317420 6.431669 1.817385 1.796282 0.000000 C7H5Cl3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.49889999999994 AuxInfo=1/0/N:11,9,7,10,8,6,5,3,2,1,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:16ClClClSC3C3C3C3C3C3CHHHHH/rB:;;;s4;s1s5;s5;s2s7;s6;s3s8s9;s4;s7;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.8402891 0.4104077 0.2762381 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 19943 LenC2= 3704 LenP2D= 11651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.05D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -2047.09155279077 -2047.11106972860 -0.019516937823 -2047.23742928068 -0.126359552087 -2047.25419422997 -0.016764949285 -2047.26980313364 -0.015608903669 -2047.27040825229 -0.000605118654 -2047.27060486196 -0.000196609667 -2047.27061485759 -0.000009995629 -2047.27061538900 -0.000000531413 -2047.27073402642 -0.000118637418 -2047.27073425897 -0.000000232552 -2047.27073414842 0.000000110545 -2047.27073428058 -0.000000132157 -2047.27073428248 -0.000000001896 -2047.27073428264 -0.000000000166 -2047.27073428269 -0.000000000048 -2047.27073428270 -0.000000000013 -2047.27073428 17 2.040984074645e+03 -6.703203696663e+03 1.688448674697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491680. IVT= 89962 IEndB= 89962 NGot= 939524096 MDV= 871823129 LenX= 871823129 LenY= 871799584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406827. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.06D-14 1.96D-09 XBig12= 4.02D+02 1.05D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.06D-14 1.96D-09 XBig12= 6.69D+01 1.67D+00. 48 vectors produced by pass 2 Test12= 1.06D-14 1.96D-09 XBig12= 7.89D-01 1.58D-01. 48 vectors produced by pass 3 Test12= 1.06D-14 1.96D-09 XBig12= 2.03D-03 4.70D-03. 43 vectors produced by pass 4 Test12= 1.06D-14 1.96D-09 XBig12= 5.21D-07 1.36D-04. 13 vectors produced by pass 5 Test12= 1.06D-14 1.96D-09 XBig12= 5.41D-11 9.33D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.96D-09 XBig12= 9.06D-15 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 250 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.000 3.158 139.997 -0.035 0.016 47.617 346.991 -8.235 267.420 -0.223 -0.003 68.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT480.600S 2017-06-13T17:03:12.000+02:00 -100.72305 -100.72210 -100.72199 -88.11688 -9.99485 -9.99266 -9.99195 -9.97603 -9.94961 -9.94799 -9.94351 -9.20194 -9.20101 -9.20088 -7.71756 -7.02812 -7.02712 -7.02696 -7.01385 -7.01330 -7.01288 -7.01273 -7.01263 -7.01220 -5.74112 -5.73565 -5.72653 -0.85523 -0.81872 -0.79460 -0.77195 -0.74525 -0.69685 -0.67670 -0.61980 -0.58331 -0.54431 -0.47849 -0.47346 -0.43475 -0.42312 -0.41080 -0.40955 -0.39192 -0.38471 -0.36911 -0.35700 -0.34092 -0.31614 -0.31489 -0.29436 -0.29094 -0.28307 -0.27600 -0.26182 -0.23872 -0.20709 -0.07345 -0.06573 -0.06443 -0.03263 -0.01512 -0.00354 0.03606 0.06442 0.08393 0.12353 0.13157 0.14191 0.15145 0.16660 0.19543 0.21826 0.22531 0.24091 0.25457 0.27007 0.29900 0.31847 0.32636 0.33208 0.34262 0.34559 0.36099 0.36531 0.37771 0.38046 0.38312 0.40871 0.40881 0.45119 0.45862 0.49256 0.49418 0.51252 0.53193 0.57544 0.57600 0.59416 0.62653 0.63604 0.65148 0.65211 0.68734 0.69011 0.70646 0.72050 0.76756 0.79703 0.84182 0.85326 0.87542 0.88932 0.93465 0.95754 0.99120 1.01319 1.04658 1.05631 1.07796 1.13293 1.17112 1.21472 1.27941 1.36612 5.10039 5.12017 5.20364 5.84017 5.84116 5.86138 5.87666 5.87943 5.89399 5.90117 5.91152 5.94325 7.42284 8.71784 8.83981 8.89593 22.21258 22.48154 22.52186 22.55655 22.62984 22.65091 22.75325 191.68315 217.60690 217.74254 217.81109 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl S C C C C C C C H H H H H -0.015289 -0.004631 0.000970 0.274361 -0.175156 -0.102338 -0.071790 -0.123451 -0.190257 -0.088637 -0.872845 0.271588 0.285561 0.270280 0.271025 0.270610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl S C C C C C C C -0.015289 -0.004631 0.000970 0.274361 -0.175156 -0.102338 0.199798 -0.123451 0.095304 -0.088637 -0.060931 0.00000 6.23504109e-01 8.65818269e-01 5.64955291e-03 1.81999918e+02 3.15758684e+00 1.39997178e+02 -3.48321582e-02 1.55207464e-02 4.76166103e+01 -2.5195 -0.8534 0.0024 0.0027 0.0036 7.6971 49.9401 75.0370 122.6935 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 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 49.9217 75.0353 122.6923 143.5446 177.8226 185.9961 198.7086 253.7119 255.9486 308.4566 330.6582 334.2582 437.3107 459.1169 487.5411 586.4055 593.1350 660.3507 675.2413 678.0219 803.0082 842.8411 864.3550 967.7558 992.3817 1008.7671 1105.8080 1140.6051 1240.5022 1303.6019 1353.2741 1364.4023 1425.6771 1458.5525 1463.2077 1542.9132 1570.7161 3007.9487 3127.4654 3135.0360 3179.2285 3181.5115 4.7057 10.2720 9.1257 5.7097 17.8020 23.0747 2.8037 1.3351 5.4474 17.5510 10.7348 13.8636 3.0416 12.7105 5.9687 11.7945 9.0678 7.1817 7.7649 3.6624 11.8522 1.4741 1.3869 1.1816 1.3295 7.0663 1.6611 7.2562 1.2054 8.0948 1.1591 8.5942 2.5687 1.0514 1.0762 8.9571 8.3203 1.0293 1.1065 1.1019 1.0908 1.0929 0.0069 0.0341 0.0809 0.0693 0.3317 0.4703 0.0652 0.0506 0.2103 0.9839 0.6915 0.9126 0.3427 1.5786 0.8359 2.3896 1.8796 1.8451 2.0860 0.9920 4.5029 0.6170 0.6105 0.6520 0.7714 4.2367 1.1967 5.5620 1.0929 8.1049 1.2506 9.4262 3.0761 1.3178 1.3575 12.5632 12.0945 5.4868 6.3767 6.3806 6.4961 6.5179 1.6586 0.7576 0.1495 1.0046 0.9486 0.8230 0.0000 0.2387 1.2230 0.4083 0.0060 0.1354 14.9658 7.7816 2.3968 0.0243 63.3202 1.5159 0.3599 0.0092 0.7649 4.1360 32.3081 7.9708 3.6412 116.5433 50.7412 3.6761 2.2586 37.6014 3.4751 11.9329 189.4806 17.2369 19.2055 2.5800 3.7530 18.3058 15.0620 5.1808 0.1953 0.9386 17 17 17 16 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.37 0.00 0.00 0.15 0.00 0.00 -0.07 -0.09 -0.22 -0.41 0.00 0.00 -0.55 0.09 0.22 -0.41 0.00 0.00 0.26 0.00 0.00 0.18 0.00 0.00 -0.17 0.00 0.00 -0.36 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.11 0.00 0.00 0.06 -0.02 0.31 0.40 0.00 -0.01 0.35 0.03 -0.32 0.40 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 -0.25 0.00 0.00 -0.34 0.00 0.00 -0.25 0.00 0.00 -0.32 0.00 0.00 -0.25 -0.01 0.00 -0.01 0.00 0.00 -0.33 0.00 0.00 -0.29 0.23 -0.07 -0.17 -0.01 0.00 0.24 -0.25 0.08 -0.17 -0.03 -0.15 0.00 0.17 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