Gaussian 09 GINC-KIMIK2026 CBGUSER 000088044 EM64L-G09RevD.01 24-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 205.55419999999992 0 1 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14019.inp" -scrdir="/scratch/" chk=000088044.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 14 14 14 9 13 22 12 13 6 12 16 7 8 9 13 10 15 11 11 17 18 14 19 20 21 1.7276 1.3585 0.981 1.2267 1.2313 1.398 1.3994 1.0169 1.3949 1.3949 1.3948 1.4616 1.3948 1.0802 1.3948 1.3948 1.0863 1.0871 1.5082 1.0936 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 3 3 5 2 2 4 12 12 12 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 12 16 16 7 8 8 9 13 13 10 15 15 7 11 11 11 17 17 10 18 18 5 14 14 4 7 7 19 20 21 20 21 21 111.8939 128.0452 115.9853 115.9695 121.1715 118.8362 119.9923 120.0042 119.4337 120.5621 120.0035 124.8151 115.1813 121.6564 118.3446 119.999 119.9986 120.0781 119.9233 120.0024 120.9382 119.0593 127.5256 120.8015 111.6726 122.6548 112.2022 125.1429 109.73 109.8156 109.8632 108.9846 109.5447 108.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 22 22 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 13 13 6 6 9 9 6 6 15 15 1 1 7 7 8 8 17 17 3 3 3 5 5 5 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 4 7 7 8 7 8 3 14 3 14 9 13 9 13 10 15 10 15 1 11 1 11 2 4 2 4 11 17 11 17 10 18 10 18 9 18 9 18 19 20 21 19 20 21 -0.1271 179.9369 179.8838 -0.0082 -0.1307 179.9773 0.1924 -179.9955 -179.7931 0.019 -179.8905 0.1317 0.0003 -179.9776 179.8883 -0.0898 -0.005 -179.9831 179.9666 -0.0049 -0.0558 179.9727 -60.0842 119.9817 119.9381 -59.996 0.0144 -179.9903 179.9944 -0.0103 -179.9582 0.0161 0.0142 179.9885 -0.019 -179.9937 179.9857 0.011 117.7749 -1.9993 -121.7307 -62.0516 178.1742 58.4428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4995 LenP2D= 16961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.90D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00310 0.01111 0.01464 0.01812 0.02007 0.02017 0.02137 0.02150 0.02161 0.02200 0.02270 0.02293 0.02537 0.03394 0.03791 0.05843 0.06376 0.07570 0.14592 0.14998 0.15749 0.15964 0.16015 0.16114 0.16262 0.16976 0.19296 0.21948 0.22923 0.24026 0.24099 0.24909 0.25287 0.25466 0.28056 0.28342 0.33290 0.33870 0.34727 0.34842 0.35205 0.35252 0.35364 0.36620 0.37586 0.41512 0.44406 0.44601 0.44943 0.45937 0.46064 0.46965 0.47694 0.50971 0.52826 0.57376 0.89243 0.90226 0.98443 RFO step: Lambda=-1.37527002D-08. 1 2 3 0.00098188 0.00000121 0.00000000 0.00000120 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.43866 2.70986 1.87840 2.39171 2.35718 2.66949 2.64886 1.94847 2.74585 2.68803 2.70282 2.81213 2.65212 2.06127 2.65231 2.66718 2.06900 2.06457 2.88519 2.08671 2.08461 2.08466 1.88025 2.24972 1.99104 2.04193 2.09192 2.09780 2.09343 2.04192 2.15405 2.08589 2.10107 2.06343 2.11869 2.13599 2.00485 2.14162 2.11249 2.08554 2.08507 2.07484 2.09111 2.11723 2.17785 2.11929 1.98603 2.06504 1.97946 2.23867 1.90121 1.90005 1.98657 1.86969 1.89969 1.90315 0.00594 -3.14115 -3.03321 0.09873 0.14339 -3.00785 0.01004 -3.13776 3.11576 -0.03203 -3.10401 0.09329 0.04721 -3.03868 3.12126 -0.02228 -0.02999 3.10965 3.06905 -0.02929 -0.12597 3.05887 -0.41748 2.71795 2.78115 -0.36660 -0.00768 -3.13566 3.13592 0.00794 -3.10820 0.02906 -0.00686 3.13039 0.02619 -3.11099 -3.12901 0.01699 1.09852 -0.93476 -3.06151 -2.03711 2.21280 0.08605 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00008 -0.00002 0.00002 -0.00001 0.00028 -0.00007 -0.00021 0.00017 -0.00003 -0.00011 0.00009 0.00003 -0.00055 -0.00046 -0.00019 -0.00010 0.00051 0.00025 0.00014 -0.00011 0.00004 -0.00006 -0.00005 -0.00015 -0.00009 -0.00006 0.00000 0.00003 0.00003 0.00004 0.00013 0.00014 0.00040 0.00033 0.00029 0.00023 0.00006 -0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00000 0.00329 0.00297 0.00331 0.00354 0.00322 0.00355 0.00006 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00004 -0.00005 -0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00006 -0.00005 0.00000 -0.00003 0.00003 0.00004 0.00004 -0.00016 0.00005 0.00001 0.00002 -0.00010 -0.00003 0.00027 0.00029 -0.00009 -0.00007 -0.00003 0.00026 0.00034 0.00063 0.00012 0.00023 0.00010 0.00022 -0.00008 -0.00002 -0.00007 -0.00001 -0.00003 -0.00004 -0.00014 -0.00015 -0.00021 -0.00013 -0.00009 -0.00002 -0.00003 0.00005 -0.00009 -0.00001 -0.00006 -0.00003 -0.00005 -0.00002 0.00009 0.00006 0.00001 -0.00002 -0.00051 -0.00062 -0.00057 -0.00078 -0.00090 -0.00085 0.00006 0.00002 0.00000 -0.00004 0.00001 -0.00002 0.00006 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00008 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00015 -0.00013 -0.00002 0.00000 0.00002 0.00032 -0.00003 -0.00037 0.00023 -0.00002 -0.00009 -0.00001 0.00000 -0.00028 -0.00018 -0.00028 -0.00018 0.00048 0.00051 0.00048 0.00051 0.00016 0.00017 0.00006 0.00007 -0.00017 -0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00019 0.00020 0.00020 0.00021 0.00003 0.00004 -0.00007 -0.00005 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00278 0.00235 0.00274 0.00276 0.00232 0.00271 3.43872 2.70988 1.87839 2.39167 2.35718 2.66947 2.64891 1.94848 2.74586 2.68803 2.70283 2.81216 2.65213 2.06127 2.65229 2.66720 2.06900 2.06458 2.88527 2.08668 2.08463 2.08469 1.88024 2.24973 1.99105 2.04191 2.09195 2.09778 2.09342 2.04189 2.15407 2.08590 2.10109 2.06345 2.11864 2.13596 2.00483 2.14166 2.11249 2.08554 2.08508 2.07481 2.09113 2.11723 2.17784 2.11943 1.98590 2.06502 1.97946 2.23869 1.90153 1.90002 1.98619 1.86992 1.89967 1.90306 0.00593 -3.14115 -3.03349 0.09856 0.14311 -3.00803 0.01052 -3.13724 3.11624 -0.03152 -3.10385 0.09345 0.04726 -3.03862 3.12109 -0.02236 -0.03006 3.10967 3.06904 -0.02930 -0.12599 3.05886 -0.41729 2.71815 2.78135 -0.36639 -0.00765 -3.13562 3.13586 0.00789 -3.10823 0.02905 -0.00690 3.13038 0.02622 -3.11100 -3.12900 0.01697 1.10130 -0.93241 -3.05877 -2.03435 2.21512 0.08876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.006193 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.780195e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 14 14 14 9 13 22 12 13 6 12 16 7 8 9 13 10 15 11 11 17 18 14 19 20 21 1.8197 1.434 0.994 1.2656 1.2474 1.4126 1.4017 1.0311 1.453 1.4224 1.4303 1.4881 1.4034 1.0908 1.4035 1.4114 1.0949 1.0925 1.5268 1.1042 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 13 6 6 12 5 5 7 6 6 9 6 6 10 1 1 7 8 8 11 9 9 10 3 3 5 2 2 4 12 12 12 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 12 16 16 7 8 8 9 13 13 10 15 15 7 11 11 11 17 17 10 18 18 5 14 14 4 7 7 19 20 21 20 21 21 107.7305 128.8996 114.0784 116.9939 119.858 120.1951 119.9446 116.9933 123.418 119.5128 120.3825 118.2257 121.3917 122.3831 114.8692 122.7057 121.0369 119.4926 119.4659 118.8796 119.8117 121.3083 124.7817 121.4262 113.7912 118.3183 113.4148 128.2661 108.931 108.8646 113.8218 107.1256 108.8444 109.0424 -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 D41 D42 D43 22 22 12 12 16 16 6 6 16 16 5 5 8 8 5 5 7 7 6 6 13 13 6 6 9 9 6 6 15 15 1 1 7 7 8 8 17 17 3 3 3 5 5 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 13 13 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 4 7 7 8 7 8 3 14 3 14 9 13 9 13 10 15 10 15 1 11 1 11 2 4 2 4 11 17 11 17 10 18 10 18 9 18 9 18 19 20 21 19 20 0.3401 -179.9746 -173.7901 5.657 8.2156 -172.3372 0.575 -179.7802 178.5198 -1.8353 -177.8468 5.3449 2.7047 -174.1036 178.8348 -1.2767 -1.7185 178.17 175.8434 -1.6783 -7.2177 175.2606 -23.92 155.7271 159.3481 -21.0048 -0.44 -179.6601 179.6751 0.455 -178.0865 1.665 -0.3932 179.3582 1.5007 -178.2469 -179.279 0.9734 62.9404 -53.5578 -175.4117 -116.7177 126.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998235 0.000000 7.011133 5.148345 0.000000 3.165529 2.273023 6.047155 0.000000 5.163229 2.887918 2.356846 3.754018 0.000000 4.021023 2.934505 3.010944 3.444932 1.397981 0.000000 2.731198 2.341417 4.393250 2.392490 2.432841 1.394883 0.000000 4.516848 4.242155 2.836361 4.671845 2.404424 1.394929 2.415954 0.000000 1.727626 3.425887 5.339808 3.088443 3.702557 2.415979 1.394790 2.789668 0.000000 3.990888 4.924446 4.154262 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-0.14130 0.30754 -0.22419 0.54327 0.17653 0.33069 -0.48455 0.03034 0.00953 0.41322 0.22863 0.07952 -0.54453 0.04383 0.03961 0.20807 0.07266 0.00335 0.04509 -0.02988 0.15903 0.54636 0.20263 0.20681 -0.01158 0.00053 0.00437 -0.00710 -0.00593 -0.00102 -0.00552 -0.00409 0.00357 0.00086 0.00255 0.00290 -0.00110 0.00027 -0.02520 0.00862 0.00055 -0.00132 0.00004 0.00035 0.00005 0.00003 0.00016 -0.00129 0.00016 0.00095 0.00082 0.00182 0.00039 0.00052 0.00021 0.00066 0.00121 -0.00005 -0.00023 -0.00003 0.00250 -0.00501 0.00482 -0.00664 -0.01128 0.00692 -0.01942 -0.01308 0.00049 -0.06288 -0.00907 -0.06824 0.03904 -0.02990 0.04407 0.01103 0.00365 -0.01914 -0.00151 0.01920 0.03344 0.01049 0.02542 -0.00505 -0.06528 0.00167 -0.00138 0.06568 -0.00209 -0.02595 -0.00220 -0.01947 0.00260 -0.03728 0.02786 -0.00558 -0.01005 0.06235 -0.01954 -0.19660 -0.08429 -0.49910 1.06765 -0.82311 0.13468 -0.31890 0.16088 0.29861 -0.15696 -0.52139 -0.07479 -0.33004 -0.11875 0.02810 0.08069 0.12608 -0.07067 0.48569 0.33867 0.40395 -0.04863 0.42337 0.04137 0.00349 -0.28808 0.02364 0.23649 -0.36502 -0.01308 -0.02283 0.28982 -0.05167 0.31469 -0.11052 0.03857 -0.11591 -0.01615 -0.03211 -0.27008 -0.16197 -0.49661 -0.21635 -0.10486 0.00885 0.09513 0.07437 0.16402 -0.22170 -0.13754 0.01149 -0.08505 -0.18767 0.00685 0.16836 -0.16245 -0.24677 0.01394 0.05693 -0.47733 -0.80729 0.62914 -0.83585 -0.56729 0.58271 0.05732 -0.61878 0.40613 -0.95498 -0.16712 -0.59066 0.69460 0.51734 0.26624 0.04209 -0.25758 -0.02453 -0.98080 0.06438 0.14768 0.14418 0.04744 -0.19057 0.12603 -0.03570 0.07838 -0.32414 -0.22530 -0.35836 0.02503 0.00845 -0.00329 -0.08650 -0.05571 0.00644 0.07381 0.06073 -0.02743 -0.00534 0.00595 -0.03017 -0.02587 -0.00843 -0.00640 -0.01217 0.00130 -0.01828 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97466 1.00923 1.09230 0.91970 1.78529 1.80107 1.80233 0.22818 0.22682 0.22732 0.70754 0.90906 0.91840 0.57651 0.87847 0.94815 1.13230 0.85943 0.95151 0.87275 1.23852 1.06242 1.17567 0.47323 0.25449 0.38076 1.13246 0.85923 0.97301 0.84254 1.29037 1.10633 1.00871 0.40040 0.22947 0.37340 1.13253 0.85914 0.97873 0.85022 1.03258 1.24360 1.10659 0.31568 0.35575 0.30483 1.15910 0.83112 0.82241 0.74387 0.97361 0.99648 1.17088 0.08804 0.18544 0.47622 1.17430 0.81390 0.76773 0.28160 0.86686 0.93033 0.81357 -0.11335 -0.10622 0.18622 1.17412 0.81387 0.74843 0.34811 0.92359 0.89115 0.87612 -0.20476 -0.06786 0.21528 1.17427 0.81405 0.75147 0.53091 0.97795 0.90987 0.77208 0.13370 0.05438 0.23248 1.17434 0.81384 0.74425 0.69483 0.82288 0.94444 0.83636 -0.05812 0.11598 0.25497 1.17440 0.81406 0.75789 0.53098 0.92291 0.95521 0.74013 -0.05019 0.14878 0.23403 1.17432 0.81407 0.75181 0.49988 0.94873 0.90634 0.78686 0.13620 -0.00864 0.22973 1.17450 0.81416 0.79389 0.21657 0.86399 0.90296 0.73540 0.09543 0.03633 0.15474 1.17450 0.81378 0.80223 0.24700 0.76481 0.93392 0.79538 0.19634 0.16171 0.09738 1.17414 0.81425 0.72706 0.71739 0.92528 0.90542 0.93191 0.22544 0.20076 0.19614 0.50881 0.17183 0.49774 0.16049 0.51852 0.23824 0.51500 0.22482 0.50970 0.24996 0.50733 0.22248 0.50997 0.25137 0.47599 0.13271 -1.2538 -2.0724 1.2034 2.7046 -93.7727 -74.9970 -91.7959 15.2097 3.4448 -4.9709 -6.9175 11.8582 -4.9407 15.2097 3.4448 -4.9709 -58.1923 -1.7604 -2.4836 -14.8179 -18.7560 4.6410 -26.1717 0.0407 20.0104 -9.5428 -2886.4152 -994.3929 -167.2139 109.1070 2.6865 12.8207 -66.5286 -3.1659 0.6460 -699.1905 -513.5545 -239.2112 -9.7123 23.3246 -5.2694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511220 0.000000 7.154549 4.940882 0.000000 2.916775 2.304189 6.451528 0.000000 5.331562 2.597489 2.364460 4.182281 0.000000 4.170940 2.907603 3.011388 3.736924 1.412634 0.000000 2.853879 2.442709 4.444806 2.463652 2.480052 1.453040 0.000000 4.628414 4.323912 2.867905 4.919017 2.457662 1.422443 2.489592 0.000000 1.819660 3.738685 5.377699 3.004135 3.757197 2.458365 1.430269 2.813182 0.000000 4.056662 5.135522 4.200092 5.169810 3.740796 2.452007 2.858212 1.403440 2.423943 0.000000 2.725658 4.915124 5.304610 4.389648 4.263035 2.850649 2.486951 2.450370 1.403539 1.411410 0.000000 6.659071 3.814942 1.265637 5.541524 1.401715 2.539132 3.822180 3.013621 4.994550 4.415958 5.253122 0.000000 3.152209 1.433996 5.272115 1.247365 2.978162 2.589892 1.488115 3.873477 2.521336 4.342680 3.828408 4.359791 0.000000 7.737116 4.104443 2.438840 6.139132 2.454082 3.830057 4.895731 4.515033 6.210072 5.911219 6.650969 1.526779 5.036976 0.000000 5.719042 4.966198 2.097204 5.851380 2.661629 2.163506 3.467379 1.090779 3.903850 2.180420 3.444978 2.664389 4.746244 4.178045 0.000000 5.323646 1.735143 3.248244 3.677432 1.031087 2.060868 2.581223 3.344803 3.993651 4.508254 4.781135 2.083259 2.526220 2.531487 3.672945 0.000000 4.895148 6.207044 4.600671 6.241426 4.618805 3.440693 3.953052 2.163637 3.415778 1.094865 2.170506 5.070690 5.436939 6.594541 2.510733 5.467649 0.000000 2.801809 5.865689 6.310038 5.054845 5.355147 3.942918 3.467605 3.444706 2.165225 2.188211 1.092525 6.327228 4.685693 7.738628 4.356646 5.853837 2.517831 0.000000 8.355316 4.772483 2.776273 6.655291 3.153661 4.463547 5.526822 5.065969 6.822309 6.448871 7.230046 2.155071 5.636944 1.104240 4.654527 3.266460 7.081249 8.309365 0.000000 8.472336 4.886123 2.717606 7.013531 3.214866 4.517556 5.652397 5.038845 6.915793 6.428023 7.261304 2.153390 5.869662 1.103129 4.562517 3.347509 7.018990 8.331034 1.775847 0.000000 7.491358 3.426011 3.359503 5.588618 2.554357 3.955467 4.742292 4.923320 6.139841 6.266379 6.797354 2.215521 4.569147 1.103153 4.808250 2.172324 7.073801 7.886695 1.795330 1.796643 0.000000 4.935450 0.994004 5.812568 2.333340 3.512400 3.880208 3.281295 5.298222 4.465641 6.063682 5.732922 4.635026 1.978022 4.690830 5.944101 2.571804 7.145819 6.626112 5.277316 5.472464 3.853591 0.000000 1.0241712 0.4074814 0.2946890 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 4970 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.09D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.02662768865 -1086.86506894918 0.161558739469 -1087.23623582959 -0.371166880412 -1087.24693244841 -0.010696618817 -1087.37371636974 -0.126783921333 -1087.38533618005 -0.011619810307 -1087.38783506548 -0.002498885432 -1087.38804463628 -0.000209570804 -1087.38808777968 -0.000043143392 -1087.38808938673 -0.000001607052 -1087.38817049026 -0.000081103530 -1087.38817057157 -0.000000081312 -1087.38817059104 -0.000000019469 -1087.38817075922 -0.000000168180 -1087.38817076781 -0.000000008588 -1087.38817076936 -0.000000001552 -1087.38817076941 -0.000000000054 -1087.38817076941 0.000000000003 -1087.38817076939 0.000000000019 -1087.38817077 19 1.084240717176e+03 -4.501036948454e+03 1.358889621076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93291773e-01 -8.15325796e-01 4.73434586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.036891909 -0.016608187 0.001441690 -0.020842257 -0.004785120 0.027963664 -0.008324868 0.050597159 0.000711248 0.014433870 -0.020191561 -0.020834357 -0.001148043 -0.004442991 -0.003619768 -0.022626928 0.013158548 0.003433945 0.005351719 -0.006245629 0.003664986 0.001064805 0.028390994 -0.000281674 -0.020617497 0.019923539 -0.003677848 0.001173898 -0.001713017 0.000024256 0.012711652 0.011737734 0.000324242 0.004145589 -0.041395811 -0.000800245 0.010027849 0.007836051 -0.010605497 -0.003505381 -0.004672859 0.000453336 -0.010853113 -0.007178372 -0.000421372 -0.002642032 -0.004311686 0.003380852 -0.000611273 0.005173793 0.000073054 0.006044653 -0.000049974 0.000312380 -0.000762480 -0.006965922 -0.005262830 -0.002537575 0.001808879 -0.000132851 -0.000450095 -0.007345767 0.004595476 0.003075598 -0.012719802 -0.000742687 0.050597159 0.013462088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.41028788564 -1087.41066779363 -0.000379907989 -1087.41066746856 0.000000325067 -1087.41069779949 -0.000030330924 -1087.41069701547 0.000000784016 -1087.41069809401 -0.000001078537 -1087.41069811543 -0.000000021420 -1087.41069812762 -0.000000012192 -1087.41069812937 -0.000000001750 -1087.41069812946 -0.000000000086 -1087.41069812946 -0.000000000001 -1087.41069812948 -0.000000000019 -1087.41069813 12 1.083225955421e+03 -4.464563342254e+03 1.341399915185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.710804 -18.835393 -18.785621 -18.751878 -14.049810 -10.061974 -10.022565 -9.990521 -9.989874 -9.961769 -9.934973 -9.929933 -9.919248 -9.914507 -9.189828 -7.016002 -7.002073 -7.000824 -1.036648 -0.965550 -0.956196 -0.879927 -0.822638 -0.770729 -0.728010 -0.700501 -0.669950 -0.626166 -0.598187 -0.562485 -0.528170 -0.517564 -0.477268 -0.448443 -0.437366 -0.435128 -0.425701 -0.419617 -0.412051 -0.399192 -0.378039 -0.374317 -0.370819 -0.360091 -0.344621 -0.343492 -0.338500 -0.305794 -0.300759 -0.283192 -0.278725 -0.244792 -0.243525 -0.217569 -0.216711 -0.108833 -0.069006 -0.030315 -0.023144 -0.017802 0.019029 0.074597 0.086280 0.096667 0.103040 0.118930 0.125865 0.136042 0.152945 0.156173 0.159098 0.167562 0.183135 0.197648 0.205661 0.230077 0.233282 0.245463 0.251953 0.256079 0.267015 0.269478 0.280456 0.290122 0.310599 0.324345 0.329370 0.341857 0.347857 0.356046 0.368469 0.376271 0.379043 0.381307 0.387680 0.405241 0.412486 0.417398 0.432538 0.441927 0.482501 0.496851 0.509871 0.521009 0.526996 0.570319 0.575362 0.586692 0.599998 0.629557 0.634852 0.651477 0.666216 0.675405 0.684756 0.702758 0.723610 0.759036 0.767673 0.780768 0.798653 0.809930 0.838537 0.871772 0.896087 0.918827 0.939581 0.969977 0.975914 1.002011 1.029868 1.045074 1.072335 1.093487 1.132376 1.153115 1.160679 1.181749 1.226055 1.248846 1.322230 1.394946 1.451982 1.553518 1.676572 1.688006 5.873871 5.904604 5.932961 8.832647 22.235505 22.395523 22.483058 22.545881 22.576344 22.599584 22.635104 22.666675 22.754453 31.494358 41.429937 41.519320 41.534504 217.738324 137.016809 29.116442 29.116681 29.117277 22.043676 15.956978 15.958855 15.955914 15.956790 15.954308 15.955217 15.954251 15.953586 15.955051 21.398095 20.478567 20.497223 20.498348 2.497395 2.464881 2.847731 2.081405 1.961039 2.271314 1.666497 1.825310 1.744490 1.789323 1.624503 1.737583 1.735525 1.515124 1.620005 1.541868 1.877490 1.551586 1.831811 1.415975 1.356981 1.789336 2.004465 1.474579 1.230626 1.770020 1.670869 1.533816 1.750799 1.837847 2.300204 2.067229 1.910160 2.423700 1.945516 2.218957 1.842953 1.921621 1.726749 2.544101 2.186645 1.983970 1.664752 1.335790 1.904400 1.832624 1.634714 2.040494 1.578696 1.328968 1.487635 1.481417 1.412328 1.290176 1.811160 1.762602 1.530887 1.452164 1.241259 1.323332 1.776785 1.344821 1.307602 1.664137 1.482642 1.332530 1.781309 1.652275 2.163902 1.985621 1.460981 2.358823 1.702209 1.782419 2.035936 1.676951 2.128210 1.742941 2.086046 2.243729 1.740282 2.235382 2.849251 3.060230 2.383145 1.874999 2.803309 2.211787 2.064536 3.148514 2.545188 2.990207 2.222219 2.409480 2.937421 2.449792 2.953134 2.687826 2.354912 2.571320 2.708268 2.783460 2.729161 2.902463 2.600900 2.921541 2.875830 2.876478 3.081826 2.977654 2.948019 2.877148 3.024689 2.556994 2.888294 2.882138 3.017146 3.055092 3.064653 3.186703 2.678032 2.972374 2.951543 3.431942 3.463085 4.825671 5.090642 5.141709 16.517889 16.578220 16.510055 34.877435 57.411672 57.405897 57.400208 57.403383 57.409284 57.386280 57.394925 57.396613 57.382680 80.072924 105.853888 105.842253 105.845595 561.960541 1.083225955421D+03 PT3868.300S 2017-06-24T13:44:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H 0.027099 -0.401077 -0.215932 -0.179671 -0.447173 0.385056 0.281937 -0.351164 -0.343767 -0.228199 -0.239302 0.212016 0.012941 -0.817800 0.319362 0.341767 0.243245 0.260177 0.240337 0.270188 0.238667 0.391294 0.00000 -10.06197 -10.02256 -9.99052 -9.98987 -9.96177 -9.93497 -9.92993 -9.91925 -9.91451 -9.18983 -7.01600 -7.00207 -7.00082 -1.03665 -0.96555 -0.95620 -0.87993 -0.82264 -0.77073 -0.72801 -0.70050 -0.66995 -0.62617 -0.59819 -0.56248 -0.52817 -0.51756 -0.47727 -0.44844 -0.43737 -0.43513 -0.42570 -0.41962 -0.41205 -0.39919 -0.37804 -0.37432 -0.37082 -0.36009 -0.34462 -0.34349 -0.33850 -0.30579 -0.30076 -0.28319 -0.27873 -0.24479 -0.24352 -0.21757 -0.21671 -0.10883 -0.06901 -0.03031 -0.02314 -0.01780 0.01903 0.07460 0.08628 0.09667 0.10304 0.11893 0.12586 0.13604 0.15294 0.15617 0.15910 0.16756 0.18314 0.19765 0.20566 0.23008 0.23328 0.24546 0.25195 0.25608 0.26701 0.26948 0.28046 0.29012 0.31060 0.32435 0.32937 0.34186 0.34786 0.35605 0.36847 0.37627 0.37904 0.38131 0.38768 0.40524 0.41249 0.41740 0.43254 0.44193 0.48250 0.49685 0.50987 0.52101 0.52700 0.57032 0.57536 0.58669 0.60000 0.62956 0.63485 0.65148 0.66622 0.67541 0.68476 0.70276 0.72361 0.75904 0.76767 0.78077 0.79865 0.80993 0.83854 0.87177 0.89609 0.91883 0.93958 0.96998 0.97591 1.00201 1.02987 1.04507 1.07233 1.09349 1.13238 1.15312 1.16068 1.18175 1.22605 1.24885 1.32223 1.39495 1.45198 1.55352 1.67657 1.68801 5.87387 5.90460 5.93296 8.83265 22.23550 22.39552 22.48306 22.54588 22.57634 22.59958 22.63510 22.66668 22.75445 31.49436 41.42994 41.51932 41.53450 217.73832 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71080 -18.83539 -18.78562 -18.75188 -14.04981 -10.06197 -10.02256 -9.99052 -9.98987 -9.96177 -9.93497 -9.92993 -9.91925 -9.91451 -9.18983 -7.01600 -7.00207 -7.00082 -1.03665 -0.96555 -0.95620 -0.87993 -0.82264 -0.77073 -0.72801 -0.70050 -0.66995 -0.62617 -0.59819 -0.56248 -0.52817 -0.51756 -0.47727 -0.44844 -0.43737 -0.43513 -0.42570 -0.41962 -0.41205 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82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22400 0.97493 1.00969 1.09549 0.92198 1.78308 1.80237 1.80177 0.22887 0.22695 0.22773 0.67298 0.92270 0.90710 0.58803 0.91222 0.95693 1.13233 0.85947 0.94357 0.90117 1.16183 1.02707 1.26537 0.41737 0.28118 0.52209 1.13252 0.85920 0.97305 0.86223 1.29131 1.07061 1.01760 0.42443 0.24153 0.37773 1.13257 0.85910 0.98062 0.85766 1.10794 1.23055 1.02892 0.27947 0.36676 0.35810 1.15915 0.83106 0.82585 0.75126 0.96275 1.03191 1.12815 0.08181 0.22880 0.46058 1.17442 0.81394 0.76465 0.36272 0.84700 0.91905 0.78814 -0.11606 -0.09827 0.19030 1.17424 0.81397 0.74077 0.46582 0.89693 0.86944 0.86570 -0.22637 -0.05062 0.24763 1.17433 0.81407 0.75267 0.55046 0.97685 0.89109 0.76583 0.13182 0.05642 0.23167 1.17450 0.81382 0.74470 0.72930 0.78429 0.93154 0.80766 -0.06902 0.08762 0.24358 1.17443 0.81408 0.75971 0.54076 0.91593 0.95272 0.72956 -0.05332 0.14475 0.23262 1.17435 0.81410 0.75283 0.51799 0.94329 0.90021 0.78311 0.13325 -0.00194 0.22876 1.17459 0.81417 0.79564 0.24691 0.85331 0.88461 0.72643 0.10457 0.02767 0.15715 1.17464 0.81383 0.80086 0.26248 0.78925 0.90029 0.74564 0.09601 0.13213 0.15679 1.17419 0.81431 0.72643 0.72012 0.91412 0.88564 0.93912 0.19733 0.17012 0.23824 0.50170 0.17693 0.47262 0.14098 0.51379 0.24480 0.51057 0.22367 0.50315 0.23818 0.50346 0.23694 0.51112 0.26598 0.46586 0.13453 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H -0.000681 -0.511454 -0.250192 -0.201683 -0.461319 0.354119 0.202484 -0.345204 -0.248007 -0.211239 -0.245953 0.214950 0.128092 -0.779619 0.321367 0.386400 0.241405 0.265756 0.258669 0.259603 0.222896 0.399612 0.00000 -6.71260556e-01 -6.37071273e-01 3.47296702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7062 -1.6193 0.8827 2.5124 -97.7546 -74.7966 -90.0426 17.5481 -0.4858 -1.6585 -10.2233 12.7346 -2.5113 17.5481 -0.4858 -1.6585 -85.3010 -7.1975 -13.0667 -22.0694 -12.6667 6.1994 -26.3126 -4.6354 3.4509 -7.7302 -3106.7792 -1022.0989 -123.2895 137.7205 -78.4471 17.1353 -7.4646 -58.3767 34.5643 -763.6657 -529.6184 -245.4005 15.0381 -12.6483 -19.8601 0 -1087.4106981 3.594E-9 1.247E-5 -7.6008046,9.4678953,-1.8670907,13.0465464,-0.3611655,-1.2330842 C01 [X(C9H8Cl1N1O3)] -0.6712606 -0.6370713 0.3472967 @ 0.000013119 -0.000000985 0.000003951 -0.000002159 -0.000002153 0.000004318 0.000015090 -0.000025069 -0.000002458 0.000012757 -0.000004979 0.000002108 0.000026413 -0.000001450 0.000011237 -0.000006051 0.000001506 -0.000000268 -0.000004588 0.000006067 0.000010258 -0.000011086 -0.000018100 -0.000008809 -0.000019534 0.000024127 -0.000005318 -0.000008909 0.000012222 -0.000003136 0.000012738 -0.000002636 0.000001941 -0.000008443 0.000035287 -0.000000007 0.000003671 -0.000004695 -0.000005112 -0.000037941 -0.000007354 -0.000037130 -0.000002609 0.000004052 0.000000135 0.000000582 -0.000003310 -0.000009933 -0.000006050 0.000002064 -0.000004593 -0.000002729 0.000007634 -0.000002849 0.000004111 -0.000016411 0.000011962 -0.000005221 -0.000010342 0.000019914 0.000019780 0.000001641 0.000009330 0.000007061 0.000002885 0.000004459 205.55419999999992 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000088044 EM64L-G09RevD.01 24-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15325.inp" -scrdir="/scratch/" chk=000088044-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 000088044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000072 0.000021 0.113037 0.028704 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.569845e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.5267846909 164 380 164 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511220 0.000000 7.154549 4.940882 0.000000 2.916774 2.304189 6.451528 0.000000 5.331562 2.597489 2.364460 4.182281 0.000000 4.170940 2.907603 3.011388 3.736924 1.412634 0.000000 2.853879 2.442709 4.444807 2.463652 2.480052 1.453040 0.000000 4.628415 4.323912 2.867905 4.919018 2.457663 1.422443 2.489593 0.000000 1.819660 3.738685 5.377700 3.004136 3.757197 2.458365 1.430269 2.813182 0.000000 4.056662 5.135521 4.200092 5.169810 3.740797 2.452006 2.858212 1.403439 2.423942 0.000000 2.725658 4.915124 5.304610 4.389648 4.263036 2.850648 2.486951 2.450370 1.403539 1.411410 0.000000 6.659071 3.814942 1.265637 5.541524 1.401714 2.539132 3.822180 3.013621 4.994550 4.415958 5.253122 0.000000 3.152209 1.433995 5.272114 1.247366 2.978162 2.589891 1.488115 3.873477 2.521336 4.342679 3.828407 4.359790 0.000000 7.737116 4.104443 2.438840 6.139132 2.454081 3.830057 4.895731 4.515033 6.210072 5.911218 6.650969 1.526779 5.036975 0.000000 5.719042 4.966197 2.097204 5.851380 2.661629 2.163506 3.467379 1.090779 3.903850 2.180420 3.444978 2.664388 4.746243 4.178045 0.000000 5.323646 1.735143 3.248244 3.677432 1.031087 2.060869 2.581223 3.344803 3.993651 4.508254 4.781135 2.083259 2.526219 2.531487 3.672945 0.000000 4.895149 6.207043 4.600671 6.241426 4.618805 3.440692 3.953051 2.163636 3.415778 1.094865 2.170506 5.070689 5.436939 6.594540 2.510732 5.467649 0.000000 2.801810 5.865688 6.310038 5.054845 5.355147 3.942918 3.467604 3.444706 2.165224 2.188210 1.092525 6.327228 4.685693 7.738627 4.356645 5.853837 2.517831 0.000000 8.355316 4.772483 2.776273 6.655290 3.153661 4.463547 5.526822 5.065969 6.822309 6.448871 7.230046 2.155071 5.636944 1.104239 4.654527 3.266460 7.081249 8.309365 0.000000 8.472336 4.886123 2.717606 7.013531 3.214865 4.517556 5.652397 5.038845 6.915794 6.428023 7.261304 2.153390 5.869661 1.103129 4.562518 3.347509 7.018990 8.331034 1.775846 0.000000 7.491358 3.426011 3.359503 5.588617 2.554356 3.955467 4.742292 4.923320 6.139841 6.266378 6.797354 2.215522 4.569147 1.103153 4.808251 2.172324 7.073800 7.886695 1.795330 1.796643 0.000000 4.935449 0.994005 5.812569 2.333340 3.512400 3.880208 3.281295 5.298222 4.465641 6.063682 5.732922 4.635027 1.978022 4.690830 5.944101 2.571804 7.145819 6.626111 5.277316 5.472465 3.853591 0.000000 C9H8ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:14,10,11,8,12,9,6,7,13,1,5,3,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s8;s9s10;s3s5;s2s4s7;s12;s8;s5;s10;s11;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0241712 0.4074814 0.2946890 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= 5460 NPrTT= 27812 LenC2= 4970 LenP2D= 16783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.09D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.06856708275 -1086.26294898688 0.805618095870 -1086.86984653231 -0.606897545433 -1087.28530089219 -0.415454359884 -1087.35553677034 -0.070235878142 -1087.40316936422 -0.047632593886 -1087.40909565979 -0.005926295565 -1087.41046641795 -0.001370758161 -1087.41059376930 -0.000127351354 -1087.41060740922 -0.000013639919 -1087.41060909912 -0.000001689901 -1087.41067011179 -0.000061012669 -1087.41067011879 -0.000000007003 -1087.41067014464 -0.000000025844 -1087.41067030237 -0.000000157730 -1087.41067032529 -0.000000022920 -1087.41067032644 -0.000000001148 -1087.41067032654 -0.000000000105 -1087.41067032658 -0.000000000036 -1087.41067032654 0.000000000038 -1087.41067033 20 1.083225963124e+03 -4.464563324272e+03 1.341399906131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 4.95D+02 1.41D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 1.53D+02 1.89D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 9.66D-01 1.45D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 8.30D-04 2.76D-03. 56 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 1.77D-07 3.58D-05. 10 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 2.50D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 6.01D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.327 1.330 147.572 -1.555 0.037 55.508 374.762 35.215 304.777 -9.844 -1.160 86.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.400S 2017-06-24T13:49:16.000+02:00 -100.71082 -18.83539 -18.78562 -18.75187 -14.04981 -10.06197 -10.02256 -9.99052 -9.98987 -9.96176 -9.93497 -9.92993 -9.91924 -9.91451 -9.18984 -7.01601 -7.00209 -7.00083 -1.03665 -0.96555 -0.95620 -0.87993 -0.82264 -0.77073 -0.72801 -0.70050 -0.66995 -0.62616 -0.59819 -0.56248 -0.52817 -0.51756 -0.47727 -0.44844 -0.43737 -0.43513 -0.42570 -0.41962 -0.41205 -0.39919 -0.37804 -0.37432 -0.37082 -0.36009 -0.34462 -0.34349 -0.33850 -0.30579 -0.30076 -0.28319 -0.27873 -0.24479 -0.24352 -0.21757 -0.21671 -0.10883 -0.06901 -0.03031 -0.02314 -0.01780 0.01903 0.07460 0.08628 0.09667 0.10304 0.11893 0.12586 0.13604 0.15294 0.15618 0.15909 0.16758 0.18314 0.19765 0.20566 0.23010 0.23330 0.24548 0.25197 0.25612 0.26703 0.26948 0.28048 0.29014 0.31060 0.32435 0.32937 0.34186 0.34785 0.35605 0.36848 0.37627 0.37907 0.38130 0.38770 0.40525 0.41249 0.41740 0.43255 0.44194 0.48251 0.49686 0.50986 0.52103 0.52699 0.57034 0.57537 0.58669 0.60000 0.62956 0.63484 0.65145 0.66621 0.67540 0.68475 0.70278 0.72363 0.75902 0.76765 0.78077 0.79867 0.80993 0.83855 0.87176 0.89609 0.91883 0.93958 0.96998 0.97593 1.00200 1.02988 1.04507 1.07235 1.09349 1.13239 1.15308 1.16066 1.18175 1.22605 1.24886 1.32223 1.39495 1.45197 1.55353 1.67658 1.68802 5.87388 5.90460 5.93298 8.83264 22.23551 22.39553 22.48306 22.54588 22.57635 22.59958 22.63511 22.66668 22.75446 31.49436 41.42994 41.51932 41.53451 217.73831 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C H H H H H H H H -0.000709 -0.511479 -0.250225 -0.201683 -0.461382 0.354196 0.202545 -0.345313 -0.247921 -0.211293 -0.245997 0.215042 0.128101 -0.779622 0.321357 0.386420 0.241411 0.265766 0.258672 0.259607 0.222900 0.399608 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.000709 -0.111871 -0.250225 -0.201683 -0.074963 0.354196 0.202545 -0.023956 -0.247921 0.030119 0.019769 0.215042 0.128101 -0.038443 0.00000 6.79517236e-01 -6.34063307e-01 -3.36889448e-01 1.91326954e+02 1.32956611e+00 1.47571780e+02 -1.55489111e+00 3.69020955e-02 5.55078861e+01 -9.8309 -5.4431 -0.0018 -0.0009 -0.0003 4.9166 18.5074 40.6722 50.2009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9095 40.6712 50.1855 77.8467 123.6891 148.9140 197.6387 219.1426 261.7861 274.0508 319.0075 338.3216 381.5954 427.4166 455.4176 513.5608 534.7135 563.0236 583.9246 605.7390 608.8012 679.6052 710.9239 743.3998 765.0366 806.4094 850.7287 863.5453 920.3304 949.4975 967.1267 1003.2134 1003.4348 1042.9701 1072.8082 1125.6477 1167.2935 1198.4463 1232.6883 1264.3529 1316.0993 1337.7597 1388.6250 1407.8423 1447.1228 1450.8765 1468.2816 1530.0932 1576.6382 1606.5490 1644.7720 1660.9912 2997.9474 3095.9079 3105.4937 3151.5297 3182.2414 3191.5731 3362.8342 3532.9804 1.1122 11.7741 6.6330 4.1190 4.9216 4.8361 4.9702 13.8536 10.5497 5.4439 6.0935 8.2441 5.5467 6.8053 3.8827 4.8978 4.7906 4.3521 1.2893 3.7454 4.4442 3.9324 6.1205 6.3010 3.4922 1.5857 1.9610 1.8734 1.3751 6.6267 6.4628 1.6106 1.3284 1.6381 2.2276 2.2802 1.5339 1.4880 2.5118 2.5755 2.4857 7.2247 1.2178 3.2093 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