Gaussian 09 GINC-KIMIK2021 CBGUSER 000237703 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 155.5154 0 1 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24165.inp" -scrdir="/scratch/" chk=000237703.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 000237703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 (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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 10 10 6 5 9 10 21 9 6 7 11 12 13 14 15 16 9 10 17 18 19 20 1.7849 1.4713 1.3758 1.4285 0.9777 1.2068 1.5264 1.5173 1.1159 1.1085 1.1055 1.1019 1.0977 1.0955 1.5031 1.5322 1.1127 1.1125 1.1111 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 2 2 2 6 6 7 1 1 1 5 5 12 5 5 5 14 14 15 9 9 9 10 10 17 2 2 4 3 3 3 8 8 19 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 21 6 7 11 7 11 11 5 12 13 12 13 13 14 15 16 15 16 16 10 17 18 17 18 18 4 8 8 8 19 20 19 20 20 118.1822 111.135 102.3129 107.9401 108.1189 113.0279 112.6379 112.1141 108.5809 107.7186 108.3828 111.4257 111.8498 108.7525 110.517 112.0535 112.1354 106.4387 107.2394 108.1743 111.1935 108.3844 110.2987 110.4017 110.8971 105.4847 122.2793 108.4447 129.2594 111.7201 102.6639 109.2395 112.0857 110.9013 109.9222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 21 21 21 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 10 10 17 17 18 18 9 9 9 17 17 17 18 18 18 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 7 11 4 8 8 19 20 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 3 19 20 3 19 20 3 19 20 -151.3271 89.2324 -32.2527 -0.2354 178.4093 -57.9632 -178.2499 65.1141 67.7583 -50.7204 -172.6871 -176.4342 65.0871 -56.8795 -48.0849 -166.5636 71.4697 -65.6159 52.9136 174.7907 -178.0223 -59.4928 62.3843 53.3572 171.8867 -66.2362 125.756 -55.724 -112.7194 65.8006 2.2984 -179.1815 -73.5314 41.0706 164.3406 166.1291 -79.2689 44.0012 49.5835 164.1855 -72.5444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3510 LenP2D= 11941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00333 0.00367 0.00450 0.00562 0.00748 0.02124 0.03933 0.04277 0.04511 0.05006 0.05155 0.05357 0.05508 0.05615 0.05666 0.05826 0.05983 0.07657 0.08971 0.11895 0.12713 0.13972 0.15024 0.15637 0.15981 0.16007 0.16113 0.16695 0.16851 0.19208 0.21613 0.22206 0.22561 0.22852 0.25297 0.25574 0.27227 0.29814 0.30413 0.30988 0.32035 0.32215 0.32417 0.32545 0.32694 0.32905 0.33070 0.33149 0.33501 0.34020 0.34375 0.36290 0.41930 0.49437 0.51829 0.95736 RFO step: Lambda=-5.05099987D-09. 1 2 3 0.00173811 0.00000145 0.00000000 0.00000109 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.56143 2.83010 2.64308 2.77374 1.87243 2.36474 2.87697 2.90853 2.08784 2.07870 2.07927 2.08272 2.08669 2.08811 2.86621 2.92729 2.08923 2.08568 2.08140 2.09729 2.03123 1.90561 1.85253 1.89728 1.88454 1.95496 1.94527 1.92589 1.94697 1.84712 1.84514 1.94986 1.93467 1.93567 1.91308 1.94092 1.92744 1.89368 1.88857 1.89907 1.92672 1.89017 1.91923 1.89417 1.93448 1.89812 2.15761 1.93344 2.19161 1.96189 1.82756 1.94216 1.92236 1.90518 1.90294 -2.67718 1.50011 -0.58941 0.04119 -3.06730 -0.99559 -3.08236 1.14748 1.22668 -0.83690 -3.00534 -2.98832 1.23128 -0.93716 -0.82095 -2.88452 1.23022 -1.02309 1.07079 -3.10222 -3.06456 -0.97068 1.13950 1.04047 3.13435 -1.03865 1.90171 -1.20600 -2.31002 0.86545 -0.23810 2.93737 -1.02813 1.00254 3.09131 -3.09715 -1.06648 1.02230 1.10273 3.13339 -1.06102 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00005 0.00004 0.00006 0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00008 -0.00005 0.00009 -0.00012 0.00000 0.00000 -0.00007 0.00007 -0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00000 -0.00041 -0.00044 -0.00042 0.00007 0.00018 0.00207 0.00201 0.00202 0.00004 0.00009 0.00000 0.00007 0.00012 0.00003 0.00005 0.00010 0.00001 0.00006 0.00008 0.00009 0.00006 0.00008 0.00008 0.00006 0.00008 0.00008 -0.00187 -0.00175 -0.00171 -0.00159 -0.00168 -0.00157 0.00035 0.00039 0.00042 0.00020 0.00024 0.00027 0.00021 0.00025 0.00028 -0.00003 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00005 0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00001 0.00005 0.00005 -0.00006 -0.00003 -0.00002 0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00004 0.00000 0.00005 0.00000 -0.00005 0.00003 -0.00002 -0.00005 0.00004 0.00003 -0.00002 -0.00037 -0.00032 -0.00039 0.00001 0.00006 0.00006 0.00002 0.00008 0.00013 0.00014 0.00017 0.00015 0.00016 0.00019 0.00014 0.00016 0.00019 0.00037 0.00040 0.00040 0.00041 0.00044 0.00044 0.00043 0.00046 0.00046 0.00008 0.00012 0.00009 0.00013 0.00008 0.00013 0.00011 0.00012 0.00014 0.00010 0.00012 0.00013 0.00007 0.00008 0.00009 0.00011 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 -0.00006 -0.00005 0.00008 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00007 0.00003 0.00005 0.00008 -0.00009 -0.00003 -0.00003 0.00001 -0.00005 0.00010 -0.00007 0.00012 -0.00009 0.00000 0.00004 -0.00007 0.00002 0.00001 -0.00001 -0.00009 0.00010 0.00001 -0.00002 -0.00078 -0.00076 -0.00081 0.00008 0.00023 0.00214 0.00202 0.00210 0.00016 0.00023 0.00016 0.00021 0.00029 0.00022 0.00019 0.00026 0.00019 0.00044 0.00049 0.00049 0.00046 0.00051 0.00052 0.00049 0.00054 0.00054 -0.00179 -0.00163 -0.00162 -0.00146 -0.00159 -0.00144 0.00046 0.00051 0.00056 0.00030 0.00036 0.00040 0.00028 0.00033 0.00037 3.56154 2.83010 2.64309 2.77377 1.87243 2.36472 2.87698 2.90851 2.08783 2.07869 2.07926 2.08272 2.08668 2.08811 2.86621 2.92729 2.08921 2.08570 2.08141 2.09729 2.03127 1.90555 1.85248 1.89736 1.88454 1.95492 1.94527 1.92590 1.94695 1.84709 1.84511 1.94982 1.93474 1.93570 1.91313 1.94100 1.92735 1.89365 1.88854 1.89908 1.92667 1.89027 1.91916 1.89428 1.93439 1.89812 2.15765 1.93337 2.19163 1.96190 1.82755 1.94208 1.92246 1.90520 1.90292 -2.67796 1.49935 -0.59022 0.04127 -3.06707 -0.99346 -3.08034 1.14957 1.22684 -0.83666 -3.00518 -2.98811 1.23157 -0.93694 -0.82076 -2.88426 1.23042 -1.02266 1.07127 -3.10173 -3.06410 -0.97017 1.14002 1.04096 3.13489 -1.03811 1.89992 -1.20763 -2.31164 0.86400 -0.23970 2.93594 -1.02767 1.00305 3.09187 -3.09685 -1.06612 1.02269 1.10300 3.13372 -1.06064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.009035 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.292197e-08 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 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 8 10 10 6 5 9 10 21 9 6 7 11 12 13 14 15 16 9 10 17 18 19 20 1.8846 1.4976 1.3987 1.4678 0.9908 1.2514 1.5224 1.5391 1.1048 1.1 1.1003 1.1021 1.1042 1.105 1.5167 1.5491 1.1056 1.1037 1.1014 1.1098 -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 5 10 2 2 2 6 6 7 1 1 1 5 5 12 5 5 5 14 14 15 9 9 9 10 10 17 2 2 4 3 3 3 8 8 19 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 21 6 7 11 7 11 11 5 12 13 12 13 13 14 15 16 15 16 16 10 17 18 17 18 18 4 8 8 8 19 20 19 20 20 116.381 109.1832 106.1421 108.7063 107.976 112.011 111.456 110.3455 111.5531 105.8323 105.7187 111.7186 110.8482 110.9055 109.6115 111.2064 110.434 108.4997 108.2071 108.8085 110.3927 108.2988 109.9638 108.5277 110.8373 108.7543 123.6219 110.778 125.5701 112.4082 104.7113 111.2777 110.1433 109.159 109.0307 -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 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 9 9 9 5 5 21 21 21 2 2 2 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 10 10 17 17 18 18 9 9 9 17 17 17 18 18 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 9 9 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 7 11 4 8 8 19 20 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 2 4 2 4 2 4 3 19 20 3 19 20 3 19 -153.3911 85.9498 -33.7708 2.3601 -175.7435 -57.0433 -176.6065 65.7456 70.2834 -47.9508 -172.1933 -171.2183 70.5474 -53.695 -47.0367 -165.271 70.4866 -58.619 61.3515 -177.7441 -175.5864 -55.6158 65.2885 59.6148 179.5853 -59.5104 108.9599 -69.0987 -132.3545 49.5869 -13.6423 168.2991 -58.9077 57.4411 177.1191 -177.4536 -61.1048 58.5732 63.1815 179.5302 -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 0 155.5154 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.981626 0.000000 6.550585 3.666063 0.000000 4.409520 2.263347 3.688818 0.000000 2.692925 1.471256 4.824468 2.729198 0.000000 1.784893 2.334986 5.859336 4.086399 1.526362 0.000000 4.093560 2.417058 4.746131 3.328316 1.517339 2.538513 0.000000 4.679631 2.336794 2.451207 2.451864 3.727574 4.584930 4.431844 0.000000 3.909782 1.375796 3.074564 1.206849 2.443221 3.585140 3.194896 1.503080 0.000000 6.136973 3.483506 1.428501 3.060569 4.761739 5.812302 5.073176 1.532241 2.504442 0.000000 2.822907 2.104996 5.308853 2.387208 1.115910 2.210485 2.195997 3.984400 2.551727 5.017398 0.000000 2.370418 2.508588 5.652202 4.618822 2.189668 1.108486 2.859306 4.602224 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0.00937 0.41615 -0.10099 0.14453 -0.46050 0.16421 0.19744 0.23581 -0.06521 0.00134 0.01818 0.12423 -0.19492 0.06951 -0.00152 0.00368 0.00207 -0.00119 -0.00621 -0.00018 -0.02625 0.00007 -0.00286 0.02774 -0.03829 0.00234 -0.00167 -0.00028 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97366 1.01212 1.08178 0.92012 1.80249 1.78341 1.80279 0.22742 0.22873 0.22754 0.91943 0.67969 0.92166 0.94984 0.53754 0.96551 1.13238 0.85928 0.95065 0.88708 1.04390 1.19352 1.19937 0.20753 0.39768 0.38785 1.13229 0.85956 0.94475 0.88629 1.33677 1.10043 1.02591 0.53214 0.36840 0.23232 1.13244 0.85923 0.97359 0.83196 1.23686 1.09728 1.08048 0.42577 0.37491 0.20214 1.17446 0.81409 0.74964 0.51766 0.75876 0.86771 0.91886 -0.01750 0.06868 0.09649 1.17435 0.81408 0.73011 0.78567 0.93184 0.75303 0.95455 0.20215 0.06860 0.22963 1.17419 0.81432 0.72638 0.68742 0.93571 0.86213 0.94017 0.23072 0.11394 0.22657 1.17422 0.81416 0.72748 0.65483 0.87666 0.91268 0.91159 0.07060 0.19913 0.19536 1.17458 0.81396 0.81180 0.19490 0.82742 0.77460 0.87112 0.05718 0.10952 0.05848 1.17439 0.81432 0.74642 0.59741 0.89680 0.77780 0.92041 0.11082 0.08620 0.20545 0.50402 0.22860 0.50522 0.22342 0.50806 0.23451 0.50748 0.23080 0.50973 0.26373 0.51113 0.26974 0.50172 0.26637 0.50512 0.25096 0.50990 0.24656 0.51841 0.28040 0.49545 0.16959 -0.5511 -0.5575 2.5125 2.6319 -68.9019 -65.0461 -66.4907 13.6803 4.8938 0.4328 -2.0890 1.7668 0.3222 13.6803 4.8938 0.4328 38.8058 -14.1544 -4.2620 15.3944 -3.6929 -5.4344 23.3766 -10.4054 -11.0264 5.5324 -2176.1068 -550.5502 -269.2728 141.8679 -2.2078 21.5652 -27.3120 33.0255 -34.9423 -450.6956 -359.1621 -141.0934 -4.7908 2.2260 0.2158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155.5154 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219236 0.000000 6.557908 3.372781 0.000000 4.660501 2.336752 3.648132 0.000000 2.824483 1.497622 4.429176 2.773664 0.000000 1.884630 2.414218 5.513572 4.162856 1.522429 0.000000 4.224401 2.467856 4.211845 3.343800 1.539128 2.538327 0.000000 5.111435 2.400383 2.507489 2.464654 3.791697 4.774444 4.448677 0.000000 4.186106 1.398657 2.970568 1.251368 2.461826 3.667274 3.203676 1.516733 0.000000 6.452921 3.401212 1.467803 3.137319 4.653426 5.790049 4.837580 1.549055 2.517426 0.000000 2.920909 2.117742 4.984582 2.408474 1.104836 2.183800 2.184497 4.032271 2.556787 4.969169 0.000000 2.427550 2.578290 5.315623 4.712193 2.183394 1.100000 2.896703 4.807609 3.968083 5.739069 3.095150 0.000000 2.426121 3.389482 6.341819 4.865170 2.172738 1.100302 2.749616 5.778169 4.563512 6.714702 2.604254 1.812297 0.000000 4.995083 2.695426 3.670389 2.845000 2.173088 3.484350 1.102130 4.142013 2.939599 4.271627 2.514287 3.854772 3.782240 0.000000 4.589404 2.742746 4.012220 4.086666 2.194945 2.776079 1.104228 4.643662 3.665706 4.895858 3.108142 2.701821 3.034930 1.790620 0.000000 4.518257 3.435799 5.258068 4.085285 2.185731 2.840756 1.104978 5.486316 4.152346 5.888128 2.527537 3.356715 2.606562 1.787930 1.796403 0.000000 5.466366 3.198609 3.439980 2.733098 4.499079 5.452837 5.311930 1.105572 2.139099 2.170313 4.518672 5.594124 6.454009 4.973410 5.630821 6.288526 0.000000 4.839826 2.420835 2.810389 3.324499 3.917593 4.585090 4.671270 1.103694 2.159101 2.198643 4.362862 4.402658 5.654637 4.589391 4.670876 5.733599 1.795843 0.000000 6.913027 3.874439 2.046630 2.902781 4.918127 6.226350 4.989071 2.188109 2.746688 1.101428 5.040843 6.336459 7.067039 4.229103 5.219797 5.948743 2.513452 3.106977 0.000000 7.211425 4.301259 2.137405 4.134666 5.648314 6.677263 5.886554 2.181690 3.472715 1.109840 5.987933 6.530562 7.650565 5.358474 5.857384 6.954641 2.486032 2.534723 1.800578 0.000000 6.316810 3.297734 0.990847 4.159717 4.435989 5.284452 4.308706 2.674217 3.241438 2.022870 5.154162 4.902050 6.155729 4.005798 3.910075 5.383031 3.682927 2.565857 2.880765 2.444009 0.000000 1.8151921 0.5345013 0.4874624 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 18387 LenC2= 3506 LenP2D= 11895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.069166589643 -920.049084537708 0.020082051935 -920.227451113780 -0.178366576072 -920.211585234753 0.015865879027 -920.295013515955 -0.083428281202 -920.304126951864 -0.009113435909 -920.304442296832 -0.000315344968 -920.304474226523 -0.000031929692 -920.304542889943 -0.000068663419 -920.304542949881 -0.000000059939 -920.304543107590 -0.000000157709 -920.304543173389 -0.000000065799 -920.304543206304 -0.000000032915 -920.304543208610 -0.000000002306 -920.304543208636 -0.000000000026 -920.304543208646 -0.000000000010 -920.304543209 16 9.174567695910e+02 -3.452216022627e+03 9.740792112299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16819027e-01 -2.19322583e-01 9.88492156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013039112 0.036805032 -0.001303632 -0.003009890 -0.000828535 0.016819628 0.002930559 -0.027480908 0.002421899 0.012135696 -0.008664715 -0.067526433 -0.004889010 -0.000746441 0.001040854 -0.000835725 -0.030955696 0.002712881 0.006485846 -0.009638119 -0.005109709 0.004573646 0.014166364 0.003958220 -0.006600926 0.012042403 0.054274240 0.008392476 0.007917042 -0.010151626 -0.002380496 -0.003877046 0.006031435 0.001549193 -0.000583348 -0.005551659 0.002633102 0.001017430 -0.001162571 0.000555674 0.001302858 -0.001865446 -0.001096502 0.000900881 0.005464399 -0.005715751 -0.002199241 -0.002537037 0.001477487 -0.003641190 -0.002651229 0.001228090 -0.001872120 -0.005318076 -0.002531407 0.008548162 0.003146776 0.000567447 0.006441192 -0.002744318 -0.002430396 0.001345994 0.010051406 0.067526433 0.014151083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.317351600832 -920.317368028648 -0.000016427816 -920.317366989017 0.000001039632 -920.317368570534 -0.000001581518 -920.317368571584 -0.000000001050 -920.317368589144 -0.000000017559 -920.317368589361 -0.000000000217 -920.317368589381 -0.000000000020 -920.317368589378 0.000000000003 -920.317368589 9 9.169013143767e+02 -3.431362585814e+03 9.640210462144e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.688849 -18.811139 -18.768610 -18.764250 -10.033809 -9.978785 -9.964802 -9.960104 -9.923575 -9.904377 -9.167536 -6.993445 -6.979657 -6.979333 -1.012060 -0.936595 -0.935091 -0.780511 -0.728995 -0.705334 -0.626119 -0.608313 -0.561500 -0.512871 -0.476732 -0.437474 -0.432149 -0.424257 -0.410610 -0.407027 -0.391909 -0.380771 -0.371274 -0.354792 -0.341958 -0.337042 -0.329129 -0.303512 -0.284803 -0.264391 -0.255678 -0.252448 -0.233583 -0.228865 -0.051343 -0.031138 0.033479 0.050819 0.082856 0.092954 0.100136 0.109213 0.115765 0.122344 0.140456 0.148968 0.158181 0.163220 0.169600 0.179569 0.180539 0.187264 0.203292 0.207511 0.247509 0.263382 0.264414 0.272476 0.293888 0.307991 0.323083 0.333651 0.341225 0.343881 0.358540 0.369636 0.382517 0.387768 0.419538 0.449385 0.482113 0.506961 0.566254 0.601171 0.611723 0.642371 0.671900 0.704558 0.710065 0.737701 0.773415 0.793938 0.819737 0.823210 0.845916 0.849055 0.866964 0.893861 0.947959 0.958184 0.980640 1.008456 1.050077 1.057505 1.070610 1.091370 1.103078 1.115681 1.127166 1.140571 1.199328 1.266779 1.343621 1.576349 1.696310 1.731013 5.903260 5.910843 5.924394 8.670285 22.365549 22.447944 22.521550 22.585505 22.611187 22.622401 41.455705 41.508837 41.541289 217.545655 137.017128 29.115595 29.119135 29.117081 15.957443 15.959880 15.957031 15.960563 15.955170 15.956100 21.398306 20.479517 20.497417 20.497904 2.475341 2.687611 2.650723 2.175910 1.916301 1.772905 1.764329 1.726478 1.665102 1.492878 1.384764 1.672171 1.287276 1.421393 1.583221 1.355065 1.649726 1.447425 1.337298 1.610627 1.460886 1.464865 1.707741 2.003117 2.062580 2.330551 2.329536 2.365924 2.410052 2.250590 2.289580 2.461337 1.478493 2.295858 1.259582 1.611530 1.205517 1.287707 1.160333 1.367578 1.742523 1.273566 1.243461 1.217948 1.124709 1.250810 1.328336 1.571120 1.624854 1.635979 1.437650 1.627502 1.543467 1.656465 1.408692 1.751232 1.990506 1.602974 1.620905 1.656612 1.592351 2.030441 2.388355 2.178550 2.430464 2.160565 2.793328 2.135683 2.257767 2.653129 3.102085 2.439405 2.514738 2.884435 2.843534 3.076625 2.817686 2.782393 2.846820 2.932380 2.974578 2.920030 2.823019 2.931831 3.011383 2.745497 2.995676 3.054154 2.601771 3.047738 2.666929 2.777095 2.669744 2.692660 2.659195 2.787939 2.687923 2.831963 2.860704 4.852609 5.033154 5.302655 16.520968 16.535423 16.556828 34.766447 57.407017 57.413145 57.398729 57.389595 57.381671 57.383187 105.853205 105.848654 105.842270 561.724914 9.169013143767D+02 PT1173S Tue Jan 9 19:37:29 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O C C C C C C H H H H H H H H H H H -0.001607 -0.259243 -0.418861 -0.214674 0.051152 -0.644003 -0.711546 -0.536724 0.306449 -0.330015 0.267378 0.271357 0.257425 0.261718 0.226535 0.219131 0.231911 0.243929 0.243539 0.201185 0.334962 0.00000 -9.97878 -9.96480 -9.96010 -9.92357 -9.90438 -9.16754 -6.99345 -6.97966 -6.97933 -1.01206 -0.93660 -0.93509 -0.78051 -0.72900 -0.70533 -0.62612 -0.60831 -0.56150 -0.51287 -0.47673 -0.43747 -0.43215 -0.42426 -0.41061 -0.40703 -0.39191 -0.38077 -0.37127 -0.35479 -0.34196 -0.33704 -0.32913 -0.30351 -0.28480 -0.26439 -0.25568 -0.25245 -0.23358 -0.22886 -0.05134 -0.03114 0.03348 0.05082 0.08286 0.09295 0.10014 0.10921 0.11577 0.12234 0.14046 0.14897 0.15818 0.16322 0.16960 0.17957 0.18054 0.18726 0.20329 0.20751 0.24751 0.26338 0.26441 0.27248 0.29389 0.30799 0.32308 0.33365 0.34122 0.34388 0.35854 0.36964 0.38252 0.38777 0.41954 0.44939 0.48211 0.50696 0.56625 0.60117 0.61172 0.64237 0.67190 0.70456 0.71007 0.73770 0.77341 0.79394 0.81974 0.82321 0.84592 0.84905 0.86696 0.89386 0.94796 0.95818 0.98064 1.00846 1.05008 1.05751 1.07061 1.09137 1.10308 1.11568 1.12717 1.14057 1.19933 1.26678 1.34362 1.57635 1.69631 1.73101 5.90326 5.91084 5.92439 8.67028 22.36555 22.44794 22.52155 22.58551 22.61119 22.62240 41.45571 41.50884 41.54129 217.54565 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 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 -100.68885 -18.81114 -18.76861 -18.76425 -10.03381 -9.97878 -9.96480 -9.96010 -9.92357 -9.90438 -9.16754 -6.99345 -6.97966 -6.97933 -1.01206 -0.93660 -0.93509 -0.78051 -0.72900 -0.70533 -0.62612 -0.60831 -0.56150 -0.51287 -0.47673 -0.43747 -0.43215 -0.42426 -0.41061 -0.40703 -0.39191 -0.38077 -0.37127 -0.35479 -0.34196 -0.33704 -0.32913 -0.30351 -0.28480 -0.26439 -0.25568 -0.25245 -0.23358 -0.22886 -0.05134 -0.03114 0.03348 0.05082 0.08286 0.09295 0.10014 0.10921 0.11577 0.12234 0.14046 0.14897 0.15818 0.16322 0.16960 0.17957 0.18054 0.18726 0.20329 0.20751 0.24751 0.26338 0.26441 0.27248 0.29389 0.30799 0.32308 0.33365 0.34122 0.34388 0.35854 0.36964 0.38252 0.38777 0.41954 0.44939 0.48211 0.50696 0.56625 0.60117 0.61172 0.64237 0.67190 0.70456 0.71007 0.73770 0.77341 0.79394 0.81974 0.82321 0.84592 0.84905 0.86696 0.89386 0.94796 0.95818 0.98064 1.00846 1.05008 1.05751 1.07061 1.09137 1.10308 1.11568 1.12717 1.14057 1.19933 1.26678 1.34362 1.57635 1.69631 1.73101 5.90326 5.91084 5.92439 8.67028 22.36555 22.44794 22.52155 22.58551 22.61119 22.62240 41.45571 41.50884 41.54129 217.54565 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11685 -0.00122 0.00001 -0.00003 0.00037 -0.00061 0.00042 0.02379 0.01680 -0.01280 0.01422 0.00776 -0.00547 -0.00108 0.00153 0.00054 -0.00162 0.00428 0.00145 -0.00520 -0.00052 -0.00170 -0.00293 0.00180 0.00187 0.00278 0.00164 -0.00023 0.00002 -0.00016 0.00005 0.00018 0.00004 0.00003 0.00047 -0.00969 -0.00018 -0.00041 0.00377 -0.00021 -0.00171 0.00037 0.00010 -0.00025 -0.00017 0.00158 0.00234 -0.00114 0.00051 -0.00018 -0.00037 -0.00036 0.00007 -0.00105 0.00239 -0.00129 0.00065 -0.00052 0.00190 -0.00316 0.00163 0.00324 -0.00471 0.00037 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-0.05614 -0.02262 0.03743 0.07037 -0.17278 0.15496 -0.00107 0.00601 0.00052 -0.00372 -0.00791 -0.00038 -0.02554 -0.00291 0.00031 0.02235 -0.04252 -0.00630 -0.00381 -0.00080 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97398 1.01225 1.08253 0.92697 1.80003 1.78462 1.80277 0.22791 0.22912 0.22781 0.88448 0.68864 0.91827 0.92980 0.61373 0.98243 1.13244 0.85924 0.95390 0.90035 1.05155 1.17437 1.18257 0.23846 0.38937 0.38715 1.13237 0.85949 0.94875 0.90404 1.30917 1.06838 1.05491 0.50809 0.37359 0.27343 1.13254 0.85915 0.97621 0.85748 1.22877 1.09637 1.05127 0.43682 0.39112 0.21910 1.17448 0.81409 0.75017 0.52077 0.76482 0.84745 0.92452 -0.02038 0.05397 0.10053 1.17444 0.81407 0.73204 0.79685 0.90375 0.73463 0.95721 0.16677 0.10482 0.22386 1.17422 0.81434 0.72633 0.69410 0.93319 0.85103 0.93615 0.22485 0.11263 0.21784 1.17424 0.81418 0.72781 0.66012 0.86544 0.90491 0.92363 0.08886 0.17286 0.21237 1.17468 0.81396 0.81233 0.22838 0.81616 0.75845 0.84878 0.06671 0.11181 0.04334 1.17444 0.81430 0.74547 0.60803 0.89158 0.75061 0.93167 0.11507 0.07237 0.21373 0.50776 0.22654 0.50774 0.22145 0.50858 0.23383 0.50613 0.22512 0.50789 0.27328 0.50752 0.27754 0.50438 0.26005 0.50916 0.24890 0.51369 0.24236 0.51498 0.27832 0.48915 0.17214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O C C C C C C H H H H H H H H H H H -0.053211 -0.269405 -0.432216 -0.248828 0.069597 -0.608435 -0.684689 -0.544413 0.325392 -0.317268 0.265698 0.270813 0.257587 0.268742 0.218830 0.214937 0.235573 0.241932 0.243950 0.206702 0.338714 0.00000 1.07452679e-01 -3.11457969e-01 9.67764750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2731 -0.7916 2.4598 2.5985 -68.8949 -65.1969 -67.5135 14.7404 4.2319 0.4310 -1.6931 2.0049 -0.3118 14.7404 4.2319 0.4310 77.6516 -12.7094 -7.9551 17.8746 -4.8845 -12.3274 25.7559 -12.0724 -12.3986 6.5547 -2244.0608 -554.5162 -288.7881 154.8226 30.6159 35.8594 -15.3463 57.1146 -21.1005 -458.2997 -389.4768 -141.4126 -1.2743 10.3239 6.3704 0 -920.3173686 4.022E-9 6.791E-6 -1.2587819,1.4905699,-0.231788,10.9591463,3.1462924,0.3204658 C01 [X(C6H11Cl1O3)] 0.1074527 -0.311458 0.9677647 @ -0.000001551 0.000000856 0.000001672 -0.000003852 0.000003837 0.000005611 0.000011541 -0.000013138 0.000006125 0.000009442 0.000003594 -0.000004733 0.000009098 -0.000011164 -0.000012943 -0.000010830 -0.000006821 0.000003973 -0.000000681 0.000014818 0.000004089 0.000015734 -0.000000407 0.000002058 -0.000005789 -0.000002544 0.000006432 -0.000019281 0.000019246 -0.000006654 -0.000003531 0.000002881 0.000004003 0.000004712 -0.000002397 -0.000001376 0.000000224 -0.000000613 -0.000000034 0.000003275 -0.000003436 -0.000001100 0.000000144 -0.000005649 -0.000004408 -0.000000658 0.000004777 -0.000009255 -0.000002207 0.000004036 0.000005674 -0.000003840 -0.000000290 0.000001377 0.000001753 -0.000001007 0.000000429 0.000003659 -0.000006812 0.000002660 -0.000007362 0.000000232 -0.000003603 155.5154 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000237703 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 155.5154 0 1 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24890.inp" -scrdir="/scratch/" chk=000237703-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 000237703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000062 0.000023 0.097705 0.037364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.245415e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.1228423797 130 296 130 44 44 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 21 21 21 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 0 155.5154 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.219237 0.000000 6.557909 3.372781 0.000000 4.660501 2.336752 3.648132 0.000000 2.824484 1.497622 4.429176 2.773664 0.000000 1.884630 2.414217 5.513572 4.162855 1.522428 0.000000 4.224402 2.467856 4.211845 3.343799 1.539128 2.538327 0.000000 5.111436 2.400383 2.507489 2.464653 3.791697 4.774444 4.448677 0.000000 4.186106 1.398657 2.970568 1.251368 2.461826 3.667273 3.203677 1.516733 0.000000 6.452921 3.401211 1.467803 3.137319 4.653425 5.790048 4.837580 1.549054 2.517425 0.000000 2.920910 2.117743 4.984582 2.408473 1.104837 2.183800 2.184497 4.032271 2.556788 4.969169 0.000000 2.427551 2.578290 5.315623 4.712192 2.183394 1.100000 2.896703 4.807609 3.968083 5.739069 3.095151 0.000000 2.426122 3.389483 6.341820 4.865170 2.172739 1.100303 2.749616 5.778170 4.563513 6.714702 2.604254 1.812298 0.000000 4.995084 2.695427 3.670389 2.845000 2.173087 3.484350 1.102130 4.142012 2.939600 4.271627 2.514287 3.854773 3.782241 0.000000 4.589404 2.742746 4.012220 4.086665 2.194944 2.776079 1.104229 4.643662 3.665706 4.895858 3.108142 2.701821 3.034930 1.790620 0.000000 4.518258 3.435799 5.258067 4.085284 2.185730 2.840756 1.104977 5.486316 4.152347 5.888127 2.527537 3.356716 2.606562 1.787929 1.796403 0.000000 5.466366 3.198608 3.439980 2.733099 4.499079 5.452836 5.311930 1.105572 2.139098 2.170313 4.518672 5.594123 6.454009 4.973410 5.630821 6.288525 0.000000 4.839827 2.420835 2.810390 3.324499 3.917593 4.585089 4.671270 1.103695 2.159101 2.198643 4.362862 4.402658 5.654638 4.589391 4.670876 5.733599 1.795843 0.000000 6.913028 3.874440 2.046631 2.902781 4.918127 6.226350 4.989071 2.188109 2.746689 1.101428 5.040844 6.336460 7.067041 4.229104 5.219798 5.948744 2.513452 3.106978 0.000000 7.211425 4.301258 2.137405 4.134666 5.648314 6.677263 5.886554 2.181690 3.472714 1.109840 5.987933 6.530562 7.650566 5.358474 5.857384 6.954641 2.486032 2.534723 1.800578 0.000000 6.316811 3.297734 0.990848 4.159717 4.435989 5.284452 4.308706 2.674217 3.241438 2.022871 5.154162 4.902050 6.155729 4.005798 3.910075 5.383031 3.682928 2.565857 2.880766 2.444009 0.000000 C6H11ClO3 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 0 155.5154 AuxInfo=1/0/N:7,8,10,6,5,9,1,3,4,2/CRV:6.3,9.1/rA:21ClOOO1CCCCC3CHHHHHHHHHHH/rB:;;;s2;s1s5;s5;;s2s4s8;s3s8;s5;s6;s6;s7;s7;s7;s8;s8;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8151922 0.5345013 0.4874624 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= 3741 NPrTT= 18387 LenC2= 3506 LenP2D= 11895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.19D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -920.083467895721 -920.018773204333 0.064694691388 -920.216046415758 -0.197273211425 -920.230777337356 -0.014730921597 -920.312430929748 -0.081653592392 -920.316953397755 -0.004522468007 -920.317246076593 -0.000292678838 -920.317296581975 -0.000050505382 -920.317297410661 -0.000000828686 -920.317350734533 -0.000053323872 -920.317350853443 -0.000000118911 -920.317350833434 0.000000020010 -920.317350871327 -0.000000037893 -920.317350873286 -0.000000001960 -920.317350873725 -0.000000000438 -920.317350873751 -0.000000000027 -920.317350873767 -0.000000000015 -920.317350874 17 9.169013914457e+02 -3.431362646669e+03 9.640210619694e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.73D-15 1.52D-09 XBig12= 8.46D+01 4.20D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.73D-15 1.52D-09 XBig12= 3.92D+01 1.35D+00. 63 vectors produced by pass 2 Test12= 5.73D-15 1.52D-09 XBig12= 1.18D-01 4.25D-02. 63 vectors produced by pass 3 Test12= 5.73D-15 1.52D-09 XBig12= 4.00D-05 5.90D-04. 35 vectors produced by pass 4 Test12= 5.73D-15 1.52D-09 XBig12= 3.30D-09 5.20D-06. 3 vectors produced by pass 5 Test12= 5.73D-15 1.52D-09 XBig12= 1.75D-13 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 290 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.911 -1.360 85.574 2.956 -1.385 71.171 124.178 2.966 137.024 10.252 -2.154 136.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT581.300S Tue Jan 9 19:40:04 2018 -100.68885 -18.81113 -18.76861 -18.76425 -10.03380 -9.97879 -9.96481 -9.96010 -9.92357 -9.90438 -9.16754 -6.99345 -6.97966 -6.97933 -1.01206 -0.93659 -0.93509 -0.78051 -0.72900 -0.70533 -0.62612 -0.60831 -0.56150 -0.51287 -0.47673 -0.43747 -0.43215 -0.42426 -0.41061 -0.40703 -0.39191 -0.38077 -0.37127 -0.35479 -0.34196 -0.33704 -0.32913 -0.30351 -0.28480 -0.26439 -0.25568 -0.25245 -0.23358 -0.22886 -0.05134 -0.03114 0.03348 0.05082 0.08286 0.09295 0.10014 0.10921 0.11576 0.12234 0.14045 0.14897 0.15818 0.16322 0.16959 0.17957 0.18054 0.18728 0.20328 0.20751 0.24752 0.26338 0.26442 0.27247 0.29390 0.30802 0.32309 0.33365 0.34124 0.34388 0.35855 0.36963 0.38252 0.38778 0.41955 0.44940 0.48213 0.50695 0.56626 0.60118 0.61173 0.64236 0.67190 0.70458 0.71009 0.73765 0.77342 0.79396 0.81974 0.82321 0.84592 0.84905 0.86697 0.89386 0.94796 0.95818 0.98064 1.00845 1.05008 1.05750 1.07061 1.09137 1.10308 1.11568 1.12716 1.14057 1.19933 1.26678 1.34364 1.57635 1.69631 1.73101 5.90326 5.91086 5.92437 8.67028 22.36555 22.44794 22.52156 22.58551 22.61118 22.62240 41.45571 41.50884 41.54129 217.54565 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 Cl O O O C C C C C C H H H H H H H H H H H -0.053242 -0.269452 -0.432214 -0.248859 0.069637 -0.608447 -0.684710 -0.544375 0.325473 -0.317254 0.265675 0.270826 0.257602 0.268744 0.218840 0.214941 0.235560 0.241916 0.243940 0.206695 0.338705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C C C C -0.053242 -0.269452 -0.093509 -0.248859 0.335311 -0.080019 0.017815 -0.066899 0.325473 0.133380 0.00000 1.04720971e-01 2.32817451e-01 -9.89908267e-01 9.19112835e+01 -1.35963493e+00 8.55739628e+01 2.95646728e+00 -1.38525047e+00 7.11706480e+01 -12.5036 -5.5336 -0.0028 -0.0025 -0.0020 10.2223 20.6598 34.0288 50.7600 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 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 20.0476 33.9210 50.7438 94.8759 121.6859 162.7168 188.2480 217.1567 221.8631 305.1015 321.8442 387.5439 412.4757 424.7029 462.1313 587.1818 690.4935 699.6347 768.1594 848.3636 858.5030 895.1126 927.7291 971.7100 1011.9507 1026.5886 1038.4766 1088.2505 1098.3631 1139.8128 1181.5521 1199.7744 1228.7908 1266.1880 1318.8813 1323.7532 1328.7879 1345.9582 1378.9323 1390.2312 1433.7551 1446.1005 1464.5141 1472.8252 1476.0198 1647.5059 2973.1233 2995.4582 3019.1343 3046.1169 3061.2524 3081.3005 3093.1894 3101.8038 3109.7348 3144.7588 3561.7340 4.9662 6.1281 8.2697 5.0628 2.6896 4.1867 1.7113 1.5533 2.5867 3.7744 1.2225 3.1728 2.9759 3.7994 2.9492 4.3368 4.7359 3.2573 3.3246 3.5711 2.6480 1.6240 1.8286 2.8235 1.9092 1.8815 2.8344 2.0381 1.5473 1.5682 1.7346 1.4548 1.3456 1.2085 1.3018 1.3483 1.3202 1.4116 1.2640 1.2052 1.1086 1.1029 1.0579 1.0787 1.0452 10.0692 1.0682 1.0358 1.0595 1.0857 1.0576 1.1014 1.0997 1.0986 1.1001 1.1102 1.0661 0.0012 0.0042 0.0125 0.0269 0.0235 0.0653 0.0357 0.0432 0.0750 0.2070 0.0746 0.2808 0.2983 0.4038 0.3711 0.8810 1.3304 0.9394 1.1558 1.5143 1.1499 0.7666 0.9273 1.5708 1.1519 1.1683 1.8009 1.4221 1.0998 1.2004 1.4268 1.2338 1.1971 1.1415 1.3342 1.3921 1.3734 1.5067 1.4161 1.3724 1.3427 1.3589 1.3368 1.3787 1.3416 16.1027 5.5635 5.4758 5.6900 5.9352 5.8396 6.1612 6.1993 6.2274 6.2681 6.4687 7.9684 1.2449 3.8709 3.1876 0.3966 4.2445 5.1152 5.5250 4.1499 1.7591 14.5750 172.9886 5.3252 6.2585 30.8256 20.5125 7.4883 24.7882 8.7812 4.2322 20.9274 14.2110 1.0213 15.0185 26.6591 52.8962 65.2446 14.4065 12.4937 203.3226 39.3310 137.1001 1.3728 34.6731 9.4145 24.8474 4.2953 13.1090 28.6738 31.9401 20.8752 8.8390 17.7358 9.2338 8.9547 13.8386 173.3583 79.0904 15.0371 15.7774 5.1316 16.0924 2.5136 24.6442 23.2905 11.6823 11.6018 5.0796 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.03 0.11 -0.05 0.05 -0.10 0.28 0.01 0.22 0.01 0.00 -0.13 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