Gaussian 09 GINC-KIMIK2131 CBGUSER 000076679 EM64L-G09RevD.01 10-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 216.4512999999999 0 1 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22788.inp" -scrdir="/scratch/" chk=000076679.chk nprocshared=8 mem=31GB #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 000076679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 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 5 5 5 6 7 7 7 8 9 10 10 11 6 8 9 12 6 7 8 9 12 13 14 10 11 11 15 16 1.7364 1.7271 1.7298 1.1605 1.3948 1.4991 1.395 1.3947 1.471 1.0957 1.0954 1.3948 1.3949 1.3948 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 1 1 5 5 5 5 12 12 13 2 2 5 3 3 6 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 12 13 14 13 14 14 5 10 10 6 11 11 11 15 15 10 16 16 120.3817 119.9946 119.6238 119.3538 120.6393 120.0069 110.5753 111.6593 111.9953 109.8627 110.1421 102.3317 121.5817 118.4178 120.0005 122.5166 117.4828 120.0005 120.0006 120.9224 119.077 119.997 121.0108 118.9922 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 A25 A26 4 4 12 12 7 7 3 3 -1 -2 180.0035 estimate D2E/DX2|estimate D2E/DX2 179.9823 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 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 5 5 2 2 5 5 3 3 6 6 8 8 15 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 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 11 11 11 11 1 9 1 9 12 13 14 12 13 14 2 10 2 10 3 11 3 11 11 15 11 15 10 16 10 16 9 16 9 16 0.0674 -179.9909 -179.9364 0.0054 -90.0072 147.339 33.2442 89.9966 -32.6572 -146.752 179.9999 -0.0119 -0.0038 179.9843 -0.11 179.9459 179.9491 0.0049 179.9967 -0.0032 0.0082 -179.9917 -179.9555 0.0403 -0.0086 179.9872 0.002 -179.9939 -179.998 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 20764 LenC2= 3822 LenP2D= 12619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.38D-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 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.01592 0.02154 0.02156 0.02157 0.02157 0.02157 0.02159 0.02161 0.02257 0.05389 0.07232 0.07607 0.08290 0.14714 0.15916 0.16049 0.16250 0.16449 0.22479 0.22726 0.24681 0.24850 0.24998 0.26346 0.27919 0.30058 0.32233 0.32803 0.33764 0.34381 0.34770 0.35140 0.35229 0.36077 0.42771 0.43535 0.46528 0.47345 0.48177 0.52864 1.22745 RFO step: Lambda=-3.07204199D-08. 1 2 0.00070346 0.00000027 0.00000020 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 A26 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 3.42199 3.44260 3.41321 2.25342 2.68576 2.88270 2.67652 2.66851 2.79209 2.08705 2.08697 2.65932 2.66290 2.66224 2.06492 2.06580 2.11831 2.03844 2.12643 2.07626 2.09008 2.11683 1.96007 1.91687 1.92284 1.88937 1.88959 1.88311 2.08864 2.05209 2.14244 2.11724 2.06698 2.09896 2.07981 2.10144 2.10194 2.08988 2.09027 2.10303 3.14653 3.14110 0.00881 -3.13877 -3.12878 0.00682 -1.51786 2.66190 0.58997 1.61953 -0.48389 -2.55583 3.13022 -0.00547 -0.00736 3.14014 -0.00992 3.13148 3.13772 -0.00407 -3.13454 0.00498 0.00127 3.14078 3.14100 0.00207 -0.00040 -3.13934 0.00179 3.14070 -3.13773 0.00119 0.00006 -0.00008 0.00004 -0.00001 -0.00002 0.00003 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00017 -0.00036 0.00013 0.00002 -0.00008 0.00014 0.00011 0.00001 0.00005 -0.00004 -0.00005 0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00004 0.00002 0.00009 -0.00008 -0.00013 -0.00010 -0.00001 0.00022 0.00008 0.00006 -0.00015 -0.00005 0.00005 -0.00001 0.00010 -0.00010 0.00000 -0.00002 -0.00003 0.00006 0.00005 -0.00006 0.00029 0.00036 0.00005 0.00012 0.00083 0.00094 0.00079 0.00108 0.00120 0.00105 -0.00009 -0.00006 -0.00033 -0.00030 -0.00006 -0.00001 -0.00013 -0.00008 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00006 -0.00001 0.00002 0.00007 0.00004 0.00005 0.00002 0.00006 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00005 0.00002 -0.00007 0.00003 0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00001 0.00005 -0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 0.00006 -0.00009 0.00002 -0.00013 0.00013 0.00010 0.00015 0.00018 0.00015 0.00020 0.00003 0.00006 -0.00002 0.00002 -0.00003 -0.00007 0.00013 0.00008 0.00009 0.00000 0.00006 -0.00003 0.00000 -0.00006 0.00004 -0.00002 -0.00011 -0.00005 -0.00002 0.00004 0.00024 -0.00040 0.00016 -0.00001 -0.00009 0.00013 0.00014 0.00000 0.00005 -0.00005 -0.00004 0.00001 -0.00005 0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00006 0.00010 -0.00005 -0.00011 -0.00009 0.00000 0.00016 0.00009 0.00004 -0.00014 0.00001 -0.00001 0.00000 0.00012 -0.00010 -0.00002 -0.00005 0.00001 0.00005 0.00007 -0.00006 0.00035 0.00027 0.00007 -0.00001 0.00096 0.00105 0.00095 0.00126 0.00135 0.00125 -0.00006 0.00000 -0.00035 -0.00029 -0.00008 -0.00008 0.00000 0.00000 0.00008 0.00002 0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00006 3.42223 3.44220 3.41337 2.25341 2.68566 2.88283 2.67666 2.66852 2.79214 2.08700 2.08693 2.65933 2.66285 2.66226 2.06493 2.06579 2.11829 2.03845 2.12644 2.07621 2.09007 2.11689 1.96017 1.91682 1.92273 1.88928 1.88959 1.88327 2.08874 2.05213 2.14230 2.11725 2.06698 2.09896 2.07993 2.10134 2.10192 2.08982 2.09028 2.10308 3.14660 3.14105 0.00917 -3.13850 -3.12871 0.00681 -1.51690 2.66295 0.59091 1.62079 -0.48254 -2.55458 3.13016 -0.00547 -0.00771 3.13985 -0.01000 3.13140 3.13772 -0.00407 -3.13445 0.00499 0.00130 3.14074 3.14103 0.00206 -0.00037 -3.13934 0.00175 3.14069 -3.13770 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.003405 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.243807e-08 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 5 5 5 6 7 7 7 8 9 10 10 11 6 8 9 12 6 7 8 9 12 13 14 10 11 11 15 16 1.8108 1.8217 1.8062 1.1925 1.4212 1.5255 1.4164 1.4121 1.4775 1.1044 1.1044 1.4073 1.4091 1.4088 1.0927 1.0932 -DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 1 1 5 5 5 5 12 12 13 2 2 5 3 3 6 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 8 8 5 9 9 12 13 14 13 14 14 5 10 10 6 11 11 11 15 15 10 16 16 121.3703 116.794 121.8353 118.9609 119.753 121.2853 112.3038 109.8288 110.1704 108.2531 108.2656 107.8942 119.6704 117.576 122.7528 121.3089 118.4294 120.2617 119.1642 120.4037 120.4321 119.7411 119.7638 120.4949 -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 A25 4 12 7 3 -1 180.2832 -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 7 7 8 8 6 6 6 8 8 8 6 6 7 7 1 1 5 5 2 2 5 5 3 3 6 6 8 8 15 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 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 11 11 11 1 9 1 9 12 13 14 12 13 14 2 10 2 10 3 11 3 11 11 15 11 15 10 16 10 16 9 16 9 0.505 -179.8385 -179.266 0.3905 -86.9672 152.5157 33.8025 92.7922 -27.7249 -146.4381 179.3481 -0.3135 -0.4217 179.9167 -0.5681 179.4207 179.778 -0.2332 -179.5957 0.2852 0.0726 179.9535 179.9661 0.1183 -0.023 -179.8708 0.1023 179.949 -179.7785 -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 0 216.4512999999999 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.429209 0.000000 3.209667 6.244257 0.000000 4.295464 4.324754 6.552254 0.000000 2.708300 2.729876 4.030258 3.456043 0.000000 1.736377 4.019833 2.744278 4.160624 1.394796 0.000000 3.012220 3.045125 5.253897 2.631431 1.499121 2.511547 0.000000 4.008770 1.727084 4.518403 4.151105 1.394963 2.415936 2.502134 0.000000 2.725570 4.516355 1.729758 5.288080 2.415889 1.394736 3.792176 2.789676 0.000000 4.525980 2.687236 3.984582 5.280725 2.416037 2.789671 3.786018 1.394829 2.415982 0.000000 4.020462 3.991069 2.676736 5.766518 2.789756 2.415930 4.288856 2.415937 1.394932 1.394846 0.000000 3.550746 3.583105 5.870672 1.160450 2.441539 3.278930 1.470981 3.269120 4.501849 4.494821 4.999368 0.000000 3.998238 2.626073 6.083689 3.175515 2.158809 3.369671 1.095706 2.674354 4.532066 4.041965 4.799124 2.111778 0.000000 2.602715 4.027053 5.294273 3.179626 2.162696 2.696739 1.095378 3.363975 4.062607 4.533127 4.810813 2.115024 1.706777 0.000000 5.613032 2.836656 4.821499 6.028020 3.407351 3.876682 4.665111 2.164667 3.394870 1.087113 2.145055 5.310764 4.754802 5.479254 0.000000 4.891056 4.831371 2.818525 6.765410 3.876867 3.407908 5.375916 3.394325 2.165786 2.144238 1.087231 6.051829 5.862716 5.881001 2.450137 0.000000 0.8738449 0.4887844 0.3390512 -9.99306 -9.99182 -9.96765 -9.96431 -9.95448 -9.94709 -9.94458 -9.21911 -9.21769 -9.21167 -7.04479 -7.04313 -7.03739 -7.03102 -7.03014 -7.02958 -7.02889 -7.02353 -7.02269 -0.88587 -0.85837 -0.85166 -0.82636 -0.78458 -0.75734 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-0.01227 0.12387 -0.11059 0.02553 0.05776 0.02281 0.07728 0.00474 -0.04104 -0.05077 0.01765 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00042 0.00005 -0.00022 -0.00010 -0.00009 -0.00008 -0.00031 -0.00001 -0.00007 -0.00048 -0.00002 0.00000 -0.00010 -0.00001 0.00004 -0.00002 -0.00005 0.00000 -0.00003 0.01744 -0.00675 -0.00321 0.02453 -0.03010 -0.03393 -0.05086 -0.05660 0.09712 -0.04651 0.07211 0.00160 0.06891 0.11941 -0.02809 -0.13371 -0.01958 0.02510 -0.17533 -0.06978 -0.00378 0.00085 -0.02706 -0.00079 0.00685 -0.03578 -0.02379 -0.01552 -0.01811 -0.00072 0.00019 0.00151 -0.00040 -0.06548 -0.00615 0.02366 -0.01188 0.02928 0.00174 -0.01750 -0.05815 -0.05507 -0.00220 -0.00618 0.00102 -0.06791 -0.07830 0.05549 -0.06693 -0.10690 -0.03045 -0.07277 -0.04385 -0.02592 -0.01816 -0.04092 0.11503 0.03243 -0.00900 0.01779 -0.00641 -0.06136 0.06343 -0.00519 0.01297 -0.01251 0.03629 -0.09908 -0.03861 -0.09931 -0.01404 -0.05563 0.11293 -0.01413 0.00974 -0.02922 0.01969 -0.04220 0.07706 -0.02852 -0.03102 -0.05182 -0.00894 -0.00310 0.00472 -0.01688 -0.05497 0.03899 -0.03440 -0.06126 0.01501 0.35412 -0.21204 0.02853 -0.11921 -0.21732 0.09424 0.37030 0.28933 -0.95531 -0.26289 -0.22685 -0.62951 -0.80893 0.00184 -0.00235 0.00074 0.00989 0.00003 0.00960 -0.01528 0.00769 -0.00767 0.03077 -0.00771 -0.02581 0.02127 -0.00159 0.00671 0.01012 0.00275 -0.00424 -0.00180 0.01794 0.00027 0.00581 -0.00149 -0.00462 0.00006 0.00007 0.00014 0.00021 -0.00091 0.00356 -0.00062 -0.00101 0.00082 -0.00070 0.00229 0.00181 0.00168 0.00212 0.00391 -0.00052 0.00061 0.00004 0.00004 0.00010 0.00002 -0.00014 0.00001 -0.00072 -0.00135 -0.00078 0.01090 -0.01640 0.00703 -0.00064 0.00882 0.01179 -0.00352 -0.01009 0.03296 -0.00477 0.03236 0.07886 -0.00020 -0.09149 -0.00030 0.01954 -0.14716 -0.02732 -0.00151 0.00425 -0.04813 -0.00062 0.01463 -0.05020 -0.02673 -0.01534 -0.00995 -0.00183 0.00046 0.00588 -0.00183 -0.15992 -0.02895 0.11113 0.00926 0.26281 -0.02645 0.09955 -0.77059 -0.30460 0.06141 0.07114 -0.14363 -0.30220 -1.05021 0.58290 -0.00695 -0.38281 -0.01165 -0.79434 -0.44425 -0.72190 -0.35091 -0.40763 1.95430 1.79340 -1.06110 0.59283 0.00163 -0.45301 0.73143 0.05663 0.33009 0.26183 0.39494 -0.63356 0.10772 -0.82905 0.32394 -0.45060 1.78021 0.77320 2.42793 -1.58437 -0.01867 -0.65561 0.96954 -0.42892 -0.37698 -1.01674 0.18792 0.02573 -1.22215 -0.20323 -0.12839 -0.48052 0.26060 0.01259 -0.07856 -1.50817 -0.08712 -0.50508 0.30283 1.57679 0.09251 0.32963 -0.95327 3.20895 0.93817 0.55299 1.84492 2.68037 -0.02052 0.04147 -0.00408 0.08493 -0.00344 -0.08431 0.06146 0.01955 -0.07559 -0.31624 -0.02786 0.10164 -0.08369 0.04980 -0.07316 -0.14111 -0.03800 0.10000 0.04760 -0.06134 -0.01516 -0.06733 -0.00717 0.01899 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 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22401 0.97487 1.00904 1.09440 0.92141 1.80375 1.78316 1.80140 0.22659 0.22837 0.22732 0.94338 0.68037 0.90740 0.91782 0.53366 0.92519 0.74382 1.22403 0.97468 1.00928 1.09168 0.92465 1.79168 1.79482 1.80216 0.22759 0.22736 0.22730 0.78945 0.82933 0.91659 0.69361 0.75723 0.94329 0.74383 1.22403 0.97462 1.00960 1.09239 0.92006 1.78906 1.79731 1.80211 0.22798 0.22716 0.22742 0.75475 0.86108 0.91497 0.64660 0.80084 0.94406 1.16038 0.82964 0.95090 0.72741 0.90273 0.84970 0.98511 0.18867 0.20104 0.17879 1.17429 0.81392 0.75369 0.27991 0.89162 0.90465 0.82713 -0.16461 -0.35681 0.14508 1.17430 0.81384 0.73744 0.70041 0.94340 0.80455 0.86520 0.03816 -0.00506 0.23041 1.17412 0.81421 0.72039 0.70466 0.88137 0.97077 0.88971 0.08950 0.22594 0.14160 1.17432 0.81387 0.74431 0.68528 0.86066 0.89217 0.85886 0.07882 0.03639 0.25018 1.17432 0.81391 0.74562 0.61887 0.84363 0.90653 0.86052 -0.06432 0.03498 0.21374 1.17434 0.81405 0.75510 0.49377 0.89387 0.95289 0.78754 -0.03776 0.17073 0.19790 1.17435 0.81405 0.75466 0.51564 0.94315 0.89852 0.79009 0.15019 -0.04257 0.21082 1.17460 0.81384 0.78192 0.29582 0.84128 0.80565 0.89072 0.17345 0.20142 0.14220 0.50451 0.21095 0.50436 0.21007 0.51359 0.22054 0.51269 0.21787 -2.4241 2.4148 -2.5517 4.2683 -96.5306 -87.8404 -90.3887 -1.1129 -10.6070 4.8773 -4.9440 3.7462 1.1978 -1.1129 -10.6070 4.8773 5.6673 29.7206 6.0216 2.5403 32.7003 -18.4243 11.8120 7.7509 4.3904 6.2100 -2248.6732 -1454.5894 -258.0471 -135.2621 -62.8775 -192.2807 12.2048 20.2769 -4.5511 -607.8103 -424.5978 -298.9488 32.7764 -9.8181 -50.8298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.4512999999999 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.591266 0.000000 3.249525 6.420356 0.000000 4.333521 4.518441 6.692063 0.000000 2.791317 2.807006 4.140725 3.544077 0.000000 1.810841 4.109202 2.811976 4.246783 1.421241 0.000000 3.105029 3.135952 5.376673 2.669960 1.525461 2.569861 0.000000 4.091200 1.821745 4.599578 4.318241 1.416352 2.416778 2.571462 0.000000 2.794856 4.614859 1.806194 5.414173 2.469498 1.412116 3.871811 2.793625 0.000000 4.630428 2.769959 4.088224 5.473083 2.478523 2.819663 3.878440 1.407252 2.437220 0.000000 4.111642 4.089066 2.769738 5.941487 2.860311 2.446502 4.385769 2.428433 1.409148 1.408795 0.000000 3.594208 3.732679 5.991523 1.192457 2.494162 3.339491 1.477511 3.391805 4.596975 4.638957 5.132527 0.000000 4.127632 2.637938 6.217294 3.191246 2.165581 3.429013 1.104419 2.705858 4.603888 4.094227 4.870978 2.103564 0.000000 2.668013 4.120801 5.375086 3.193405 2.169903 2.731024 1.104375 3.411996 4.113440 4.602194 4.878964 2.103693 1.785752 0.000000 5.723089 2.883091 4.946444 6.225051 3.462116 3.912321 4.746198 2.175042 3.431159 1.092708 2.176736 5.452671 4.785506 5.542397 0.000000 4.965087 4.947700 2.883503 6.950553 3.953450 3.434690 5.478910 3.425095 2.170291 2.177792 1.093175 6.192943 5.944997 5.950307 2.517015 0.000000 0.8265881 0.4691600 0.3215506 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= 148 148 148 148 148 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= 20764 LenC2= 3804 LenP2D= 12496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.10D-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= 145 145 145 145 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1741.20425754548 -1741.19912302397 0.005134521508 -1741.31446105979 -0.115338035818 -1740.94296100304 0.371500056747 -1741.35828346379 -0.415322460755 -1741.39558476813 -0.037301304339 -1741.39636444548 -0.000779677349 -1741.39642781423 -0.000063368748 -1741.39643762506 -0.000009810832 -1741.39643994590 -0.000002320841 -1741.39660415859 -0.000164212683 -1741.39660428291 -0.000000124321 -1741.39660411533 0.000000167577 -1741.39660431279 -0.000000197462 -1741.39660432492 -0.000000012127 -1741.39660432503 -0.000000000108 -1741.39660432504 -0.000000000013 -1741.39660432504 -0.000000000002 -1741.39660433 18 1.736561213286e+03 -5.959317523316e+03 1.561196393394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491740. IVT= 90022 IEndB= 90022 NGot= 4160749568 MDV= 4093048541 LenX= 4093048541 LenY= 4093024996 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. -9.53698860e-01 9.50040279e-01 -1.00392112e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 7 6 6 6 6 6 6 6 6 1 1 1 1 0.001214304 -0.033813734 -0.005852915 0.031656225 0.025262324 -0.003861787 -0.028610675 -0.023931626 0.003595943 0.039483614 -0.020139762 0.056389448 0.015451559 -0.000606280 -0.008950794 -0.006194227 0.015140310 0.004369163 0.011475030 -0.005045243 -0.005876398 -0.027851785 -0.010166622 0.005706219 0.006814033 0.013729329 0.000615765 -0.005371484 0.010056212 0.003334423 -0.001230886 0.008735780 0.001938503 -0.034432616 0.017659357 -0.057284866 0.004055425 0.008543375 0.002557924 -0.002933541 -0.009062850 0.001590987 0.001096373 0.004590955 0.000545514 -0.004621349 -0.000951524 0.001182872 0.057284866 0.018576753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1741.41085751117 -1741.41091677187 -0.000059260702 -1741.41091702343 -0.000000251566 -1741.41112691435 -0.000209890914 -1741.41112607458 0.000000839766 -1741.41112700949 -0.000000934905 -1741.41112722267 -0.000000213187 -1741.41112723022 -0.000000007543 -1741.41112723069 -0.000000000473 -1741.41112723074 -0.000000000049 -1741.41112723074 0.000000000000 -1741.41112723076 -0.000000000024 -1741.41112723 12 1.735684981151e+03 -5.915504931465e+03 1.539826129007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491740. IVT= 90022 IEndB= 90022 NGot= 4160749568 MDV= 4093048541 LenX= 4093048541 LenY= 4093024996 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738113 -100.735202 -100.732053 -14.024695 -10.010826 -10.005435 -10.004971 -9.981884 -9.973029 -9.961383 -9.958874 -9.956581 -9.216995 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1.005813 1.009937 1.087974 1.091292 1.129294 1.144770 1.202087 1.284310 1.313297 1.381434 5.835638 5.838248 5.854679 5.867027 5.870615 5.883274 5.894019 5.900206 5.945939 8.721151 8.828530 8.902458 22.205852 22.481764 22.500208 22.521766 22.595747 22.607922 22.632254 22.742345 31.471917 217.616900 217.736542 217.819004 137.016806 137.016832 137.016853 22.047904 15.955389 15.955601 15.955747 15.955273 15.956142 15.950066 15.954721 15.954602 21.398352 21.398246 21.398270 20.478857 20.479128 20.478602 20.497811 20.498153 20.497672 20.497705 20.497907 20.498281 1.832153 2.210483 2.430317 2.615776 2.589315 1.904974 1.939199 2.201339 1.643128 1.869907 1.522231 1.402875 1.361603 1.714440 1.585125 2.048780 1.248730 1.178799 1.656556 1.943613 1.669796 1.934118 2.066054 2.002006 1.927770 1.643505 2.178603 2.037840 2.530572 1.635491 1.962468 1.571415 1.720261 2.623566 2.828109 1.740012 1.920203 2.889063 1.891168 1.500043 1.342219 1.405028 1.513185 1.436110 0.993079 1.705412 1.130400 1.145367 1.384277 1.464096 1.359208 1.514511 1.559893 1.830551 2.050315 1.541555 1.641675 1.726073 1.428828 1.591884 2.181483 2.134491 1.779176 2.016087 1.556496 2.265560 2.066532 1.718888 1.798092 2.044765 2.544088 2.398291 2.367315 2.192914 3.025189 2.373284 2.342616 3.121802 2.786148 2.884394 2.984474 2.674662 3.033560 3.033769 2.746046 2.718576 3.327507 3.216469 2.877703 3.184311 3.039086 3.115054 3.735527 3.147962 2.951022 3.168252 3.083104 2.786853 3.389551 3.205237 3.899251 3.597490 3.080759 3.388286 16.521071 16.521128 16.515443 16.573174 16.515233 16.579524 16.579285 16.511914 16.509394 34.833487 34.887004 34.924356 57.409504 57.415480 57.407237 57.407733 57.394350 57.390237 57.392728 57.385515 80.061488 561.853787 561.985115 562.075941 1.735684981151D+03 PT997.700S 2017-06-10T03:35:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl N C C C C C C C C H H H H 0.054036 0.031464 0.042143 0.025626 0.731131 -0.302651 -0.612276 -0.394851 -0.147796 -0.202436 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97511 1.00937 1.09596 0.92508 1.80361 1.78181 1.80168 0.22683 0.22887 0.22753 0.93896 0.65780 0.90818 0.93182 0.55646 0.94259 0.74384 1.22400 0.97493 1.00972 1.09200 0.93117 1.79086 1.79412 1.80229 0.22809 0.22783 0.22760 0.77344 0.81516 0.91457 0.72460 0.78464 0.96206 0.74385 1.22400 0.97491 1.00984 1.09454 0.92217 1.78882 1.79610 1.80228 0.22833 0.22755 0.22761 0.74723 0.84192 0.91457 0.67911 0.80809 0.95707 1.16046 0.82960 0.95654 0.75115 0.89479 0.84989 0.95754 0.19962 0.21129 0.18758 1.17436 0.81397 0.75394 0.33009 0.88156 0.88919 0.81673 -0.14380 -0.35157 0.15954 1.17444 0.81386 0.73671 0.73779 0.92701 0.77050 0.85063 0.00835 0.00655 0.23051 1.17418 0.81422 0.72190 0.70789 0.86873 0.96276 0.88580 0.08738 0.22226 0.13659 1.17448 0.81388 0.74323 0.72555 0.83150 0.86200 0.84541 0.06989 0.01441 0.24433 1.17443 0.81395 0.74289 0.65098 0.82000 0.88470 0.84809 -0.06305 0.01562 0.21354 1.17437 0.81409 0.75580 0.50846 0.88335 0.95169 0.78451 -0.02650 0.16268 0.20187 1.17439 0.81409 0.75548 0.53239 0.93979 0.88970 0.78464 0.14799 -0.04068 0.21468 1.17465 0.81388 0.78629 0.31140 0.83206 0.79707 0.87385 0.17067 0.20298 0.14123 0.49991 0.22053 0.50006 0.21765 0.50909 0.22156 0.50883 0.22078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl N C C C C C C C C H H H H 0.020525 -0.020932 0.012015 0.001542 0.675987 -0.256330 -0.581695 -0.324678 -0.101156 -0.210328 -0.212469 -0.104076 0.279561 0.282295 0.269354 0.270386 0.00000 -1.01722012e+00 1.04879773e+00 -9.48351383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5855 2.6658 -2.4105 4.4274 -97.0762 -88.8553 -90.9459 -1.4300 -10.5260 5.1658 -4.7838 3.4372 1.3466 -1.4300 -10.5260 5.1658 3.2961 32.9894 6.5571 -0.6346 36.9047 -18.1529 12.5151 8.4675 4.0070 6.6069 -2353.9379 -1553.6930 -254.3788 -132.5619 -58.1971 -198.1704 23.0512 30.8467 3.6332 -644.9248 -439.9195 -316.9410 38.1133 -9.8387 -52.9316 0 -1741.4111272 4.605E-9 3.154E-5 -3.556609,2.5554755,1.0011334,-1.0631898,-7.8258246,3.8406735 C01 [X(C8H4Cl3N1)] -1.0172201 1.0487977 -0.9483514 @ 0.000001670 -0.000053888 -0.000010510 -0.000055842 -0.000050195 0.000015321 -0.000033252 -0.000013946 -0.000000863 -0.000010028 -0.000003409 -0.000005914 -0.000040536 -0.000062540 0.000009144 0.000009619 0.000083382 0.000004663 0.000022824 -0.000007880 -0.000045871 0.000067358 0.000112558 -0.000002981 0.000029046 0.000036039 -0.000007142 0.000008127 -0.000017702 -0.000008734 -0.000020610 -0.000009013 0.000006413 0.000017766 -0.000013743 0.000013999 -0.000002415 -0.000007554 0.000021024 -0.000007649 0.000005644 0.000013619 0.000009487 0.000001439 0.000001587 0.000004433 0.000000807 -0.000003754 216.4512999999999 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000076679 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.4512999999999 0 1 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31384.inp" -scrdir="/scratch/" chk=000076679-Freq.chk nprocshared=8 mem=31GB #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 000076679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 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| 0.000117 0.000039 0.001809 0.000531 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.158184e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.5826736219 152 340 152 55 55 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 0 216.4512999999999 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 5.591267 0.000000 3.249524 6.420357 0.000000 4.333522 4.518441 6.692063 0.000000 2.791317 2.807007 4.140725 3.544076 0.000000 1.810841 4.109202 2.811976 4.246783 1.421241 0.000000 3.105029 3.135952 5.376673 2.669960 1.525462 2.569861 0.000000 4.091200 1.821745 4.599578 4.318240 1.416351 2.416777 2.571462 0.000000 2.794856 4.614860 1.806194 5.414173 2.469498 1.412117 3.871812 2.793626 0.000000 4.630428 2.769959 4.088223 5.473082 2.478522 2.819663 3.878441 1.407252 2.437220 0.000000 4.111642 4.089067 2.769737 5.941487 2.860311 2.446501 4.385769 2.428434 1.409147 1.408795 0.000000 3.594208 3.732679 5.991523 1.192457 2.494162 3.339490 1.477510 3.391804 4.596975 4.638957 5.132527 0.000000 4.127633 2.637938 6.217294 3.191246 2.165581 3.429012 1.104419 2.705857 4.603888 4.094227 4.870978 2.103564 0.000000 2.668012 4.120802 5.375085 3.193404 2.169903 2.731023 1.104375 3.411995 4.113440 4.602194 4.878964 2.103692 1.785753 0.000000 5.723090 2.883091 4.946444 6.225051 3.462115 3.912321 4.746199 2.175043 3.431159 1.092709 2.176737 5.452671 4.785506 5.542397 0.000000 4.965086 4.947701 2.883503 6.950553 3.953449 3.434689 5.478910 3.425095 2.170290 2.177792 1.093174 6.192942 5.944997 5.950306 2.517015 0.000000 C8H4Cl3N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.4512999999999 AuxInfo=1/0/N:10,11,7,12,5,8,9,6,2,3,1,4/CRV:1.3,2.3,4.2,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3CC3C3C3C3C2HHHH/rB:;;;;s1s5;s5;s2s5;s3s6;s8;s9s10;s4s7;s7;s7;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.8265881 0.4691599 0.3215506 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= 20764 LenC2= 3804 LenP2D= 12496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.10D-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= 144 144 145 145 145 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1741.24275643102 -1741.21655056062 0.026205870400 -1741.32109501452 -0.104544453896 -1741.04073051644 0.280364498075 -1741.38755171639 -0.346821199947 -1741.40965885388 -0.022107137491 -1741.41084783426 -0.001188980382 -1741.41092679939 -0.000078965134 -1741.41093397427 -0.000007174879 -1741.41093656190 -0.000002587629 -1741.41104848334 -0.000111921434 -1741.41104859953 -0.000000116196 -1741.41104821963 0.000000379905 -1741.41104866942 -0.000000449793 -1741.41104868659 -0.000000017165 -1741.41104868704 -0.000000000453 -1741.41104868712 -0.000000000081 -1741.41104868714 -0.000000000016 -1741.41104869 18 1.735685117278e+03 -5.915505174850e+03 1.539826335263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491984. IVT= 90266 IEndB= 90266 NGot= 4160749568 MDV= 4093048297 LenX= 4093048297 LenY= 4093024752 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406841. 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= 1.05D-14 1.96D-09 XBig12= 2.92D+02 9.90D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.05D-14 1.96D-09 XBig12= 7.26D+01 1.86D+00. 48 vectors produced by pass 2 Test12= 1.05D-14 1.96D-09 XBig12= 5.61D-01 1.05D-01. 48 vectors produced by pass 3 Test12= 1.05D-14 1.96D-09 XBig12= 8.04D-04 5.50D-03. 46 vectors produced by pass 4 Test12= 1.05D-14 1.96D-09 XBig12= 4.61D-07 7.65D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.96D-09 XBig12= 1.04D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.96D-09 XBig12= 1.63D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 252 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.599 4.560 126.224 1.763 -3.380 62.509 286.918 20.774 239.912 3.428 -6.825 113.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.900S 2017-06-10T03:36:55.000+02:00 -100.73811 -100.73520 -100.73206 -14.02470 -10.01082 -10.00543 -10.00496 -9.98187 -9.97303 -9.96139 -9.95887 -9.95657 -9.21699 -9.21415 -9.21095 -7.04313 -7.04001 -7.03721 -7.02899 -7.02827 -7.02614 -7.02574 -7.02286 -7.02219 -0.87061 -0.84679 -0.82956 -0.80867 -0.77672 -0.75505 -0.69556 -0.68268 -0.59304 -0.57418 -0.50052 -0.49037 -0.48172 -0.44799 -0.42884 -0.42228 -0.41944 -0.39915 -0.37861 -0.36976 -0.35034 -0.32558 -0.31375 -0.31074 -0.30313 -0.30087 -0.29676 -0.29559 -0.28598 -0.26184 -0.24355 -0.08920 -0.08254 -0.07702 -0.04145 -0.01787 -0.01696 -0.00302 0.04647 0.06772 0.09887 0.12250 0.13862 0.14164 0.14938 0.17105 0.17362 0.17898 0.19979 0.23126 0.24373 0.27300 0.28550 0.30374 0.30769 0.31507 0.31976 0.33546 0.34173 0.34499 0.34949 0.35982 0.37816 0.38142 0.40910 0.42132 0.44304 0.45428 0.45601 0.47408 0.49249 0.50297 0.51246 0.51805 0.57044 0.60272 0.60772 0.61787 0.63543 0.64640 0.67126 0.68833 0.69353 0.71219 0.73136 0.75131 0.75418 0.79961 0.84888 0.85190 0.88959 0.91703 0.94738 0.96801 1.00581 1.00991 1.08799 1.09130 1.12928 1.14476 1.20207 1.28429 1.31329 1.38142 5.83564 5.83823 5.85468 5.86704 5.87060 5.88328 5.89402 5.90026 5.94592 8.72114 8.82853 8.90244 22.20586 22.48176 22.50021 22.52177 22.59575 22.60793 22.63226 22.74235 31.47192 217.61690 217.73654 217.81900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl N C C C C C C C C H H H H 0.020465 -0.020929 0.012050 0.001570 0.676025 -0.256172 -0.581641 -0.324751 -0.101315 -0.210319 -0.212406 -0.104142 0.279544 0.282289 0.269351 0.270381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N C C C C C C C C 0.020465 -0.020929 0.012050 0.001570 0.676025 -0.256172 -0.019809 -0.324751 -0.101315 0.059033 0.057975 -0.104142 0.00000 3.48746246e-01 -1.35491244e+00 -1.03751358e+00 1.53599024e+02 4.56000577e+00 1.26223799e+02 1.76333618e+00 -3.37986612e+00 6.25085839e+01 -11.4646 -6.0993 -5.4544 -0.0028 -0.0012 -0.0007 19.5478 58.7008 90.2913 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 19.4190 58.6968 90.2911 119.3095 194.7312 208.7293 262.3801 285.0155 297.1156 314.8841 354.7325 365.3941 453.5066 457.7816 517.8765 547.9278 557.5912 635.3406 733.5145 757.6987 809.0019 858.0559 923.3775 935.4724 945.4523 1049.7183 1128.2658 1157.9751 1196.2416 1222.5955 1308.1174 1359.4713 1378.9626 1423.8335 1438.3133 1558.5601 1580.5378 2205.3920 3014.6202 3073.9003 3169.3332 3187.7311 10.8255 16.7300 10.8091 9.8697 26.5015 17.1912 6.8071 5.8185 6.9687 25.6650 11.3211 2.5275 6.7637 5.2807 4.7836 5.9616 7.0331 6.3015 7.3842 8.6533 1.3423 6.6713 2.1224 3.9201 1.3618 7.6105 1.9451 1.7326 1.6891 1.4424 1.4028 8.1842 4.2144 2.6596 1.0832 7.1809 9.4077 12.4452 1.0589 1.1006 1.0892 1.0981 0.0024 0.0340 0.0519 0.0828 0.5921 0.4413 0.2761 0.2785 0.3625 1.4993 0.8393 0.1988 0.8196 0.6520 0.7559 1.0545 1.2883 1.4987 2.3408 2.9270 0.5176 2.8939 1.0662 2.0212 0.7172 4.9409 1.4589 1.3688 1.4241 1.2703 1.4143 8.9118 4.7216 3.1768 1.3203 10.2772 13.8466 35.6635 5.6697 6.1270 6.4460 6.5743 2.8205 1.4526 0.8791 1.4436 0.1396 2.2000 5.5100 4.1071 0.3651 0.1414 4.0274 1.8399 3.5264 9.2013 1.3788 15.5220 16.1564 4.2352 15.0671 20.0478 43.3424 6.7774 19.9884 11.9356 0.0976 58.3000 2.8088 43.3381 6.1419 0.8672 0.3781 2.2410 39.1749 85.9173 27.4486 9.9742 2.5262 5.7642 2.8181 0.6624 0.0392 0.1360 17 17 17 7 6 6 6 6 6 6 6 6 1 1 1 1 0.15 -0.01 -0.07 0.00 0.18 0.08 0.05 -0.08 -0.04 -0.53 -0.38 0.02 0.07 0.07 -0.01 0.08 0.02 -0.03 0.08 0.07 -0.03 0.02 0.09 0.04 0.04 -0.01 -0.01 -0.02 0.07 0.06 -0.01 0.02 0.04 -0.26 -0.18 0.00 0.24 0.11 -0.32 0.21 0.23 0.22 -0.06 0.09 0.10 -0.04 0.00 0.05 -0.02 0.05 0.40 0.02 -0.02 0.15 0.06 -0.09 -0.25 -0.29 0.33 -0.44 0.02 -0.02 0.09 0.02 -0.02 0.11 0.04 -0.06 -0.07 0.03 -0.03 0.06 0.04 -0.05 -0.06 0.05 -0.05 -0.05 0.06 -0.07 -0.14 -0.12 0.13 -0.24 0.09 -0.13 -0.11 0.10 -0.14 -0.11 0.05 -0.06 -0.08 0.07 -0.10 -0.27 -0.01 0.00 0.00 -0.03 0.08 0.29 -0.03 0.06 0.26 0.04 -0.05 -0.06 0.01 -0.03 -0.13 0.01 -0.03 -0.12 0.01 -0.02 -0.09 0.01 -0.03 -0.14 0.02 -0.03 -0.15 0.04 -0.08 -0.36 0.04 -0.08 -0.37 0.02 -0.04 -0.07 0.00 -0.02 -0.08 0.00 -0.02 -0.09 0.05 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