Gaussian 09 GINC-KIMIK2069 CBGUSER 000149500 EM64L-G09RevD.01 30-Jul-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 225.5868999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2130.inp" -scrdir="/scratch/" chk=000149500.chk nprocshared=4 mem=3GB #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 000149500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 5 6 4 13 7 8 9 10 11 17 12 18 14 19 15 20 13 21 13 22 16 23 16 24 1.7209 1.361 1.3848 1.2401 1.3729 1.3951 1.395 1.3829 1.3832 1.3948 1.0865 1.3949 1.0868 1.3949 1.0861 1.3948 1.0857 1.3948 1.0877 1.3949 1.0877 1.395 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 3 2 2 7 2 2 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 4 4 11 9 9 16 10 10 16 1 1 14 2 4 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 15 15 15 16 16 16 6 13 7 8 8 9 10 10 11 17 17 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 11 12 12 16 23 23 16 24 24 14 15 15 117.6966 113.7105 119.9848 120.0192 119.996 119.147 119.144 121.709 120.0065 120.314 119.6795 119.9929 121.6042 118.3868 119.1494 122.2557 118.5785 119.1461 120.9157 119.9382 119.9944 118.9787 121.027 120.0035 118.996 120.9998 119.994 119.9993 120.0067 120.0035 119.2076 120.7881 120.002 119.194 120.8041 120.0041 120.0059 119.99 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 5 5 3 3 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 5 5 17 17 5 5 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 2 2 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 6 6 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 8 9 10 11 12 11 17 11 17 12 18 12 18 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 23 16 23 16 24 16 24 4 12 4 12 4 11 4 11 1 15 1 15 1 14 1 14 -135.0035 45.0353 45.0033 -134.9926 89.9975 -89.9746 -179.9573 0.0576 0.0039 -179.9812 179.959 1.4383 -0.0022 -178.5229 -179.9858 1.5087 0.01 -178.4955 179.996 0.0278 0.0001 -179.968 -0.0051 179.9953 179.9801 -0.0196 0.0016 -179.6957 178.5695 -1.1278 -0.0172 -179.6936 178.5435 -1.1329 -0.0031 -179.9901 179.9654 -0.0216 -179.9677 0.0045 0.032 -179.9959 179.9694 -0.0027 -0.3394 179.6884 179.9989 0.0145 -0.3299 179.6857 -179.9887 -0.0043 -0.0019 179.9826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5934 LenP2D= 20021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.59D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.01256 0.01670 0.02096 0.02129 0.02154 0.02156 0.02156 0.02156 0.02157 0.02160 0.02168 0.02179 0.02198 0.02228 0.02238 0.02266 0.02272 0.02311 0.02417 0.02824 0.13890 0.15541 0.15675 0.15969 0.16002 0.16006 0.16041 0.16215 0.17926 0.20830 0.22046 0.22537 0.23057 0.23288 0.24074 0.24706 0.24922 0.25089 0.26994 0.28290 0.31272 0.35009 0.35097 0.35119 0.35157 0.35191 0.35260 0.35305 0.35513 0.37275 0.41832 0.42412 0.42620 0.42950 0.44034 0.46254 0.46385 0.46707 0.47253 0.47722 0.47944 0.49856 0.52185 0.54835 0.75095 RFO step: Lambda=-3.83006793D-08. 1 2 0.00050152 0.00000012 0.00000008 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 3.43977 2.65252 2.69019 2.43627 2.74422 2.67881 2.69138 2.67095 2.66435 2.65125 2.06595 2.64818 2.06737 2.66779 2.06785 2.66859 2.06633 2.68549 2.06943 2.69007 2.07057 2.66398 2.06643 2.66280 2.06612 2.12187 2.00315 2.00813 2.15406 2.11961 2.12665 2.03329 2.11867 2.07798 2.07537 2.12984 2.07843 2.09853 2.10603 2.08050 2.10655 2.09601 2.08476 2.08609 2.11233 2.09560 2.12174 2.06584 2.09284 2.12101 2.06930 2.01078 2.17054 2.10182 2.07956 2.10094 2.10264 2.07660 2.10311 2.10348 2.07779 2.07923 2.12615 -2.83682 0.36057 0.89058 -2.35225 3.13011 -0.02154 -3.09655 0.04520 -0.00954 3.13221 3.09128 -0.02937 0.00893 -3.11172 3.05284 -0.07119 0.01740 -3.10663 -3.05469 0.08294 -0.01383 3.12380 0.00006 -3.13810 3.14149 0.00334 0.00115 -3.13111 3.12171 -0.01055 -0.00743 -3.13831 3.11671 -0.01417 0.00037 -3.13937 -3.13720 0.00625 -3.14133 0.00989 -0.00307 -3.13503 -3.14153 -0.01049 -0.00899 3.12205 -3.14147 -0.00591 -0.01060 3.12495 -3.13815 0.00949 0.00159 -3.13396 0.00004 -0.00002 -0.00002 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00008 -0.00004 0.00017 -0.00015 0.00001 0.00003 -0.00002 0.00003 -0.00006 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00008 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00011 0.00000 0.00003 -0.00003 0.00010 -0.00010 0.00000 -0.00001 -0.00007 0.00008 0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00006 0.00005 0.00004 0.00008 -0.00012 -0.00001 0.00005 -0.00004 -0.00003 0.00007 -0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00001 -0.00008 -0.00081 -0.00078 0.00014 0.00014 -0.00015 -0.00017 -0.00008 -0.00010 0.00002 0.00005 -0.00005 -0.00002 0.00004 0.00003 0.00001 0.00000 -0.00006 -0.00008 -0.00002 -0.00004 0.00012 0.00010 0.00015 0.00012 0.00014 0.00014 0.00011 0.00011 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00009 -0.00010 -0.00009 -0.00010 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00002 0.00007 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00005 0.00002 -0.00001 0.00004 -0.00003 -0.00006 0.00006 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00005 0.00003 -0.00054 -0.00036 0.00053 0.00050 0.00055 0.00066 0.00012 0.00004 -0.00005 -0.00013 -0.00002 -0.00016 0.00016 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00012 0.00013 -0.00003 0.00022 -0.00011 -0.00004 0.00003 0.00010 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00028 0.00017 0.00003 -0.00007 -0.00017 -0.00005 -0.00024 -0.00012 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00018 -0.00009 -0.00004 0.00018 -0.00016 0.00000 0.00005 -0.00002 0.00005 -0.00007 0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00007 0.00001 0.00008 0.00001 0.00002 -0.00001 -0.00008 0.00000 0.00001 0.00000 0.00008 0.00013 -0.00001 0.00007 -0.00006 0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00004 0.00006 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00009 0.00008 0.00006 0.00007 -0.00013 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00007 -0.00004 -0.00001 0.00005 -0.00004 0.00006 -0.00002 0.00000 -0.00007 0.00007 -0.00055 -0.00045 -0.00029 -0.00028 0.00069 0.00080 -0.00003 -0.00014 -0.00012 -0.00023 0.00000 -0.00011 0.00011 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00000 0.00023 0.00011 0.00034 0.00003 0.00010 0.00013 0.00021 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00004 0.00006 0.00024 0.00014 0.00002 -0.00008 -0.00026 -0.00015 -0.00033 -0.00022 -0.00005 -0.00001 -0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 3.43996 2.65244 2.69015 2.43645 2.74406 2.67881 2.69143 2.67093 2.66441 2.65118 2.06597 2.64813 2.06737 2.66781 2.06784 2.66852 2.06634 2.68556 2.06943 2.69008 2.07056 2.66390 2.06643 2.66281 2.06612 2.12196 2.00328 2.00812 2.15413 2.11955 2.12669 2.03326 2.11867 2.07799 2.07533 2.12987 2.07849 2.09851 2.10599 2.08050 2.10656 2.09599 2.08476 2.08600 2.11242 2.09566 2.12181 2.06571 2.09284 2.12103 2.06927 2.01080 2.17059 2.10175 2.07951 2.10093 2.10269 2.07656 2.10317 2.10346 2.07779 2.07916 2.12622 -2.83737 0.36012 0.89029 -2.35253 3.13080 -0.02075 -3.09658 0.04506 -0.00966 3.13198 3.09128 -0.02948 0.00905 -3.11172 3.05286 -0.07120 0.01741 -3.10664 -3.05472 0.08289 -0.01386 3.12375 0.00006 -3.13787 -3.14158 0.00368 0.00117 -3.13101 3.12185 -0.01034 -0.00743 -3.13833 3.11674 -0.01417 0.00038 -3.13933 -3.13716 0.00631 -3.14109 0.01003 -0.00305 -3.13512 3.14140 -0.01064 -0.00932 3.12183 -3.14151 -0.00592 -0.01062 3.12497 -3.13811 0.00949 0.00161 -3.13398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.001603 0.000502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.780660e-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 R21 R22 R23 R24 R25 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 5 6 4 13 7 8 9 10 11 17 12 18 14 19 15 20 13 21 13 22 16 23 16 24 1.8202 1.4037 1.4236 1.2892 1.4522 1.4176 1.4242 1.4134 1.4099 1.403 1.0933 1.4014 1.094 1.4117 1.0943 1.4122 1.0935 1.4211 1.0951 1.4235 1.0957 1.4097 1.0935 1.4091 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 3 2 2 7 2 2 9 5 5 11 5 5 12 6 6 14 6 6 15 7 7 13 8 8 13 4 4 11 9 9 16 10 10 16 1 1 14 2 4 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 15 15 15 16 16 16 6 13 7 8 8 9 10 10 11 17 17 12 18 18 14 19 19 15 20 20 13 21 21 13 22 22 11 12 12 16 23 23 16 24 24 14 15 15 121.5742 114.7719 115.0575 123.4187 121.4447 121.8483 116.4989 121.3911 119.0594 118.91 122.0306 119.0855 120.2369 120.6665 119.2037 120.6962 120.0924 119.4477 119.5242 121.0277 120.069 121.5669 118.3638 119.9111 121.5249 118.5619 115.2092 124.3626 120.4257 119.1498 120.3752 120.4721 118.9805 120.4992 120.5203 119.0488 119.131 121.8193 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 5 5 3 3 2 2 8 8 2 2 7 7 2 2 10 10 2 2 9 9 5 5 17 17 5 5 18 18 6 6 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 2 2 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 6 6 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 8 9 10 11 12 11 17 11 17 12 18 12 18 14 19 14 19 15 20 15 20 13 21 13 21 13 22 13 22 16 23 16 23 16 24 16 24 4 12 4 12 4 11 4 11 1 15 1 15 1 14 1 -162.5377 20.6589 51.0265 -134.7739 179.3418 -1.2344 -177.4192 2.5897 -0.5465 179.4624 177.1174 -1.683 0.5118 -178.2886 174.9146 -4.079 0.9968 -177.9969 -175.0208 4.7523 -0.7927 178.9805 0.0035 -179.7997 -180.0056 0.1911 0.0658 -179.3996 178.8609 -0.6045 -0.4256 -179.8117 178.5742 -0.8119 0.021 -179.8724 -179.7486 0.3579 -179.9852 0.5664 -0.1757 -179.6241 180.0038 -0.6008 -0.515 178.8804 -179.9929 -0.3388 -0.6074 179.0467 -179.8025 0.5436 0.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 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18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97429 1.01001 1.08757 0.92255 1.78966 1.79648 1.80288 0.22789 0.22749 0.22729 0.76264 0.84760 0.92547 0.66152 0.80924 0.95787 1.13212 0.85954 0.93227 0.88626 0.98187 1.19138 1.32978 0.12915 0.36722 0.46405 1.13274 0.85881 0.99983 0.90779 1.37938 0.94618 0.96338 0.46526 0.22103 0.28363 1.16013 0.82979 0.93808 0.82489 1.08252 0.83903 0.86396 0.21438 0.06284 0.18205 1.17436 0.81398 0.77542 0.28423 0.81067 0.85900 0.90706 -0.03982 0.09382 0.00497 1.17437 0.81396 0.77597 0.27520 0.82256 0.86336 0.89024 -0.03523 0.02633 0.04925 1.17432 0.81409 0.75251 0.52583 0.90687 0.86858 0.86839 0.03555 0.21390 0.19173 1.17431 0.81406 0.75286 0.50979 0.93028 0.85449 0.86396 0.12584 0.14198 0.17670 1.17429 0.81405 0.75263 0.50644 0.92636 0.88701 0.84342 0.14744 0.09109 0.21210 1.17431 0.81408 0.75221 0.52231 0.89978 0.91324 0.83847 0.04366 0.20580 0.20128 1.17434 0.81410 0.75227 0.53617 0.93174 0.84703 0.85800 0.14446 0.13505 0.14666 1.17434 0.81408 0.75144 0.54036 0.89382 0.86645 0.87600 0.05348 0.21141 0.17257 1.17423 0.81388 0.77683 0.29015 0.85797 0.89488 0.90361 -0.04907 0.04976 -0.00319 1.17435 0.81406 0.75336 0.50699 0.88733 0.90888 0.83518 -0.04940 0.18649 0.15442 1.17435 0.81409 0.75424 0.50105 0.92265 0.87248 0.83680 0.13677 -0.01131 0.16249 1.17434 0.81401 0.75139 0.61854 0.83709 0.87927 0.89357 0.00203 0.05590 0.16856 0.51387 0.21678 0.51491 0.20836 0.51489 0.20783 0.51404 0.21622 0.51460 0.23186 0.51477 0.23292 0.51521 0.22633 0.51513 0.22608 1.4285 -1.2163 -0.1519 1.8823 -116.4105 -100.4264 -92.9783 3.6488 -5.6168 -1.2381 -13.1388 2.8454 10.2934 3.6488 -5.6168 -1.2381 -52.9153 -38.1872 -0.4599 -26.0881 -75.6785 1.1593 -41.2301 -11.3656 -0.5103 26.2037 -6858.9978 -885.9280 -352.2400 -95.0474 -152.2727 -167.6795 -0.9095 1.0113 -7.8524 -1248.3996 -1066.5022 -182.5710 -12.8735 7.9076 -66.3561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027432 0.000000 10.772163 6.380446 0.000000 10.590118 5.650009 1.289219 0.000000 6.936612 1.403656 4.986832 4.252560 0.000000 4.608283 1.423586 7.131172 6.592343 2.467671 0.000000 8.244884 2.380167 4.753538 3.729970 1.417566 3.694694 0.000000 6.853903 2.490115 4.194344 3.805247 1.424216 2.964976 2.478776 0.000000 4.106541 2.479473 7.165396 6.762500 3.082335 1.413408 4.308664 3.208677 0.000000 4.106021 2.409471 8.225201 7.713009 3.594240 1.409915 4.758985 4.051704 2.462027 0.000000 9.309794 3.673060 3.575080 2.426169 2.431016 4.881565 1.402979 2.842040 5.320460 5.986641 0.000000 8.108264 3.744872 2.795964 2.543388 2.435695 4.357384 2.845008 1.401359 4.480085 5.442960 2.468781 0.000000 9.253006 4.203961 2.310804 1.452179 2.803559 5.149194 2.446590 2.445348 5.391376 6.274489 1.421099 1.423523 0.000000 2.791506 3.753844 8.290641 8.012602 4.450669 2.436769 5.713446 4.406925 1.411733 2.836833 6.707661 5.640973 6.678464 0.000000 2.792145 3.709575 9.225301 8.832355 4.821611 2.437159 6.061843 5.057212 2.840530 1.412159 7.249404 6.435708 7.412471 2.463227 0.000000 1.820249 4.207674 9.233188 8.942556 5.142715 2.788040 6.437982 5.180189 2.432914 2.430629 7.535591 6.497932 7.564223 1.409717 1.409092 0.000000 8.513493 2.560454 5.726251 4.614135 2.168668 3.949350 1.093255 3.456714 4.687751 4.885199 2.188730 3.937659 3.451582 6.069637 6.224182 6.703160 0.000000 5.994629 2.757686 4.886895 4.709818 2.189633 2.687668 3.465599 1.094007 2.767583 3.618100 3.935748 2.173601 3.443025 3.725644 4.398538 4.420164 4.350456 0.000000 4.968454 2.737439 6.544485 6.142187 2.919709 2.184992 3.980844 2.966542 1.094257 3.452832 4.826129 4.034395 4.847031 2.177040 3.934552 3.427773 4.443912 2.751942 0.000000 4.978690 2.605593 8.441499 7.853294 3.794646 2.168631 4.781627 4.406753 3.444658 1.093456 6.028032 5.735619 6.434396 3.930065 2.186709 3.431476 4.787060 4.123166 4.344998 0.000000 10.324385 4.563313 3.864014 2.583713 3.437936 5.844923 2.185444 3.936508 6.304525 6.923092 1.095094 3.447965 2.167346 7.705306 8.220760 8.539142 2.556096 5.030296 5.772849 6.891386 0.000000 8.359748 4.663573 2.497840 2.777132 3.443388 5.065769 3.940093 2.184045 5.032252 6.082452 3.449490 1.095697 2.172194 6.024343 6.929492 6.882804 5.032975 2.532282 4.589649 6.434440 4.331641 0.000000 2.921080 4.651293 8.584796 8.398922 5.182369 3.432975 6.395813 4.999768 2.179443 3.930259 7.278348 6.093317 7.148321 1.093509 3.450693 2.178658 6.799345 4.311549 2.513372 5.023502 8.261400 6.364316 0.000000 2.923211 4.587611 10.125214 9.739429 5.736626 3.432911 6.937855 5.985219 3.933827 2.181011 8.142053 7.349693 8.325165 3.451004 1.093344 2.178469 7.041688 5.310061 5.027813 2.530696 9.094868 7.818843 4.349089 0.000000 1.4323997 0.1676062 0.1558453 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5839 LenP2D= 19605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.03118011896 -1126.03501008301 -0.003829964056 -1123.63641721192 2.398592871097 -1126.09604249350 -2.459625281589 -1124.92949227089 1.166550222620 -1126.20660819843 -1.277115927550 -1126.23051208566 -0.023903887227 -1126.25993529260 -0.029423206942 -1126.26165127909 -0.001715986484 -1126.26178212946 -0.000130850374 -1126.26180721791 -0.000025088445 -1126.26180956928 -0.000002351378 -1126.26211875334 -0.000309184059 -1126.26211315797 0.000005595374 -1126.26212055928 -0.000007401308 -1126.26212083497 -0.000000275697 -1126.26212086911 -0.000000034134 -1126.26212092429 -0.000000055186 -1126.26212092673 -0.000000002432 -1126.26212092684 -0.000000000113 -1126.26212092686 -0.000000000023 -1126.26212093 21 1.123091621330e+03 -4.765792467525e+03 1.456878586376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.62028984e-01 -4.78540327e-01 -5.97511481e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037521134 0.026569755 -0.001023759 0.012747174 -0.037857620 0.005169759 -0.013917778 0.047291650 0.028320970 -0.048657843 -0.010386616 -0.030788060 -0.017175299 0.010980375 -0.000907259 -0.006102999 -0.002148376 -0.002029166 -0.000829331 -0.009253728 0.006930846 -0.003190199 0.008099907 -0.011729440 0.002777041 0.017647343 0.013170484 0.008767156 -0.010860265 -0.009181894 -0.005640242 -0.009818362 0.008066269 0.005824161 0.005519922 -0.011753558 0.043778686 -0.023846897 0.003996494 -0.002202505 0.009227909 0.007718534 0.009529110 -0.005404569 -0.006064352 -0.022546394 -0.016008286 -0.000276745 0.002890445 -0.003444616 0.003356660 0.005820044 0.000437606 -0.000922417 -0.005735877 -0.000459006 0.001192904 -0.002311127 -0.004634915 -0.002250113 -0.005013278 0.000222055 0.002007088 -0.002948226 0.003606514 -0.003040747 0.001818095 0.004488361 0.002378816 0.004798055 0.000031860 -0.002341314 0.048657843 0.014996938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1126.30874361931 -1126.30878743713 -0.000043817813 -1126.30878510563 0.000002331493 -1126.30878952707 -0.000004421440 -1126.30878984535 -0.000000318273 -1126.30878989921 -0.000000053862 -1126.30878991567 -0.000000016461 -1126.30878991689 -0.000000001221 -1126.30878991689 -0.000000000002 -1126.30878991691 -0.000000000015 -1126.30878992 10 1.121860836521e+03 -4.698977123694e+03 1.424188832172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719137 -18.839414 -18.795098 -14.090018 -10.010049 -10.000956 -9.988691 -9.951107 -9.947299 -9.946433 -9.946395 -9.943744 -9.943436 -9.943358 -9.942789 -9.938491 -9.198127 -7.023991 -7.010114 -7.009744 -1.023984 -1.021101 -0.833589 -0.816711 -0.784185 -0.739999 -0.719053 -0.717044 -0.692551 -0.640226 -0.597308 -0.595036 -0.569871 -0.544303 -0.526618 -0.473467 -0.461124 -0.457763 -0.445649 -0.432871 -0.425401 -0.416610 -0.411878 -0.398169 -0.390012 -0.384774 -0.375519 -0.366175 -0.360985 -0.350617 -0.336361 -0.318658 -0.316048 -0.297439 -0.284631 -0.266816 -0.262814 -0.248417 -0.224815 -0.172318 -0.141994 -0.079155 -0.070309 -0.065672 -0.037960 -0.030228 0.036279 0.060098 0.072298 0.079479 0.094939 0.120912 0.123080 0.124651 0.130947 0.135933 0.137721 0.140311 0.147083 0.184937 0.186743 0.187892 0.195191 0.202010 0.235254 0.238717 0.256989 0.266359 0.271598 0.279176 0.291445 0.306044 0.306725 0.313401 0.317718 0.322063 0.332762 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2.995005 2.505125 2.481002 2.245477 2.389970 2.445227 2.925215 2.743584 2.628022 2.657144 2.614859 2.786066 2.967846 2.945730 2.832112 2.972397 3.023397 3.062791 3.079266 3.030949 3.263903 2.825173 2.548149 2.979742 2.638946 2.773678 2.782493 2.843696 3.744586 2.965653 3.187203 4.843888 5.488524 16.518628 16.514851 16.579438 34.858265 57.408456 57.408282 57.405996 57.408540 57.408196 57.405924 57.394009 57.393558 57.394847 57.399433 57.382952 57.382646 80.066083 105.848616 105.840150 561.914335 1.121860836521D+03 PT4780.900S 2017-07-30T13:58:42.000+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 23 24 Cl O O N C C C C C C C C C C C C H H H H H H H H 0.001673 -0.273655 -0.158054 0.002330 0.316320 0.343988 -0.351761 -0.344277 -0.354827 -0.365144 -0.339831 -0.353930 0.290949 -0.171673 -0.163614 -0.194712 0.269347 0.276736 0.277280 0.269738 0.253537 0.252316 0.258468 0.258797 0.00000 -10.00096 -9.98869 -9.95111 -9.94730 -9.94643 -9.94639 -9.94374 -9.94344 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22402 0.97463 1.01036 1.08925 0.92807 1.78626 1.79862 1.80258 0.22859 0.22767 0.22764 0.71360 0.87039 0.91778 0.64583 0.88163 0.97007 1.13227 0.85940 0.94065 0.90771 0.96712 1.19321 1.28929 0.15865 0.37907 0.46050 1.13275 0.85890 0.99226 0.93034 1.39920 0.94462 0.93497 0.48479 0.24252 0.30903 1.16036 0.82957 0.94861 0.84101 1.05173 0.87079 0.78885 0.23901 0.08915 0.18706 1.17452 0.81399 0.78298 0.32407 0.78272 0.88777 0.84075 -0.06550 0.02947 0.09380 1.17444 0.81404 0.77335 0.32100 0.78575 0.87935 0.86972 -0.03206 0.00311 0.06811 1.17434 0.81411 0.74975 0.55490 0.90496 0.89913 0.82830 0.02343 0.19424 0.21445 1.17433 0.81412 0.75083 0.52695 0.94373 0.86951 0.82073 0.10272 0.11805 0.19461 1.17435 0.81411 0.75240 0.52569 0.91766 0.88175 0.82753 0.12869 0.10018 0.21991 1.17437 0.81410 0.75329 0.55117 0.88968 0.91551 0.81673 0.04416 0.20316 0.19977 1.17443 0.81404 0.76051 0.55348 0.94494 0.86490 0.78602 0.08811 0.11077 0.17786 1.17440 0.81404 0.75594 0.55796 0.90808 0.89234 0.80145 0.01506 0.16702 0.18317 1.17441 0.81395 0.77151 0.39040 0.85073 0.88532 0.84415 0.00580 -0.00090 0.13254 1.17439 0.81410 0.75438 0.52408 0.88228 0.91312 0.81799 -0.03696 0.17686 0.15875 1.17439 0.81411 0.75548 0.51692 0.91802 0.87348 0.82199 0.11138 -0.00129 0.18735 1.17449 0.81402 0.75000 0.65054 0.78361 0.88425 0.86775 -0.00583 0.03885 0.16604 0.50974 0.22204 0.51079 0.21631 0.51087 0.21423 0.50964 0.22286 0.50883 0.22614 0.50612 0.21840 0.51022 0.22706 0.51031 0.22647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N C C C C C C C C C C C C H H H H H H H H -0.040817 -0.287854 -0.229375 -0.006130 0.335420 0.343183 -0.357597 -0.315581 -0.342271 -0.361947 -0.275078 -0.269465 0.132087 -0.178975 -0.171837 -0.123731 0.268224 0.272901 0.274902 0.267498 0.265037 0.275482 0.262712 0.263211 0.00000 1.53309013e+00 -6.83725110e-01 2.80134403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8967 -1.7379 0.7120 4.3257 -132.8696 -95.1339 -97.0696 6.2416 -7.2548 2.9440 -24.5119 13.2238 11.2881 6.2416 -7.2548 2.9440 22.1033 -32.9349 13.4700 -28.2378 -89.2203 23.0341 -38.8761 -10.0020 11.2088 14.0971 -8565.9338 -786.6506 -312.7378 -46.4571 -201.1881 -178.7494 66.5686 -0.1249 59.4551 -1367.1617 -1253.7271 -169.1196 92.2256 -30.3727 -64.0965 0 -1126.3087899 4.053E-9 2.447E-5 -18.22398,9.8315683,8.3924118,4.6404638,-5.3937763,2.1887703 C01 [X(C12H8Cl1N1O2)] 1.5330901 -0.6837251 0.2801344 @ 0.000038639 0.000010211 -0.000010907 -0.000011096 0.000019287 0.000001370 -0.000038956 0.000070126 -0.000054951 0.000059719 -0.000037109 0.000038730 0.000034732 -0.000029738 0.000028850 -0.000030455 -0.000003677 0.000013562 -0.000017911 0.000026820 0.000004182 -0.000032139 0.000007011 -0.000013268 -0.000005282 -0.000012517 -0.000007511 0.000053132 0.000011012 -0.000013239 0.000044453 -0.000031636 -0.000006882 0.000020715 0.000012419 0.000002103 -0.000043895 -0.000003786 0.000003027 0.000035060 -0.000000491 -0.000016900 -0.000021075 -0.000033498 -0.000003353 -0.000070073 -0.000004471 0.000028445 -0.000000499 -0.000002944 0.000002322 -0.000000596 0.000002352 0.000002294 0.000000554 0.000005700 -0.000004624 -0.000010023 -0.000007971 0.000010719 -0.000006089 0.000012988 0.000007228 0.000001853 -0.000009749 -0.000010711 -0.000003038 0.000002368 -0.000003892 0.000002271 -0.000002707 0.000003407 225.5868999999999 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000149500 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.5868999999999 0 1 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27188.inp" -scrdir="/scratch/" chk=000149500-Freq.chk nprocshared=4 mem=3GB #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 000149500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 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 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| 0.000085 0.000034 0.049170 0.016278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.211261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.6186350784 184 428 184 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027432 0.000000 10.772164 6.380446 0.000000 10.590118 5.650008 1.289219 0.000000 6.936612 1.403655 4.986833 4.252560 0.000000 4.608283 1.423587 7.131172 6.592343 2.467671 0.000000 8.244885 2.380166 4.753538 3.729970 1.417567 3.694695 0.000000 6.853904 2.490115 4.194344 3.805246 1.424216 2.964975 2.478776 0.000000 4.106542 2.479474 7.165396 6.762500 3.082335 1.413408 4.308665 3.208677 0.000000 4.106021 2.409472 8.225201 7.713009 3.594240 1.409915 4.758986 4.051704 2.462027 0.000000 9.309795 3.673060 3.575080 2.426169 2.431017 4.881566 1.402979 2.842040 5.320460 5.986641 0.000000 8.108265 3.744872 2.795964 2.543388 2.435695 4.357384 2.845009 1.401359 4.480086 5.442960 2.468782 0.000000 9.253006 4.203960 2.310804 1.452179 2.803559 5.149194 2.446589 2.445347 5.391375 6.274489 1.421099 1.423522 0.000000 2.791507 3.753844 8.290641 8.012601 4.450668 2.436769 5.713447 4.406925 1.411733 2.836832 6.707661 5.640974 6.678464 0.000000 2.792145 3.709575 9.225301 8.832355 4.821611 2.437159 6.061843 5.057212 2.840531 1.412159 7.249405 6.435708 7.412471 2.463228 0.000000 1.820249 4.207674 9.233188 8.942556 5.142715 2.788040 6.437982 5.180190 2.432914 2.430628 7.535592 6.497933 7.564223 1.409717 1.409092 0.000000 8.513493 2.560453 5.726251 4.614135 2.168668 3.949350 1.093256 3.456714 4.687751 4.885199 2.188731 3.937660 3.451582 6.069637 6.224182 6.703159 0.000000 5.994629 2.757686 4.886896 4.709818 2.189633 2.687667 3.465600 1.094008 2.767583 3.618100 3.935749 2.173602 3.443025 3.725643 4.398538 4.420165 4.350457 0.000000 4.968454 2.737440 6.544484 6.142187 2.919708 2.184992 3.980845 2.966542 1.094257 3.452833 4.826129 4.034396 4.847031 2.177040 3.934553 3.427774 4.443912 2.751942 0.000000 4.978690 2.605594 8.441499 7.853294 3.794647 2.168631 4.781627 4.406753 3.444659 1.093456 6.028033 5.735620 6.434397 3.930065 2.186708 3.431476 4.787060 4.123167 4.344998 0.000000 10.324386 4.563312 3.864014 2.583713 3.437936 5.844923 2.185444 3.936508 6.304525 6.923092 1.095093 3.447965 2.167347 7.705306 8.220760 8.539142 2.556096 5.030296 5.772849 6.891387 0.000000 8.359748 4.663573 2.497840 2.777132 3.443388 5.065769 3.940093 2.184045 5.032252 6.082452 3.449490 1.095697 2.172194 6.024343 6.929492 6.882804 5.032975 2.532282 4.589649 6.434441 4.331642 0.000000 2.921080 4.651293 8.584796 8.398921 5.182369 3.432974 6.395814 4.999768 2.179443 3.930258 7.278349 6.093317 7.148320 1.093509 3.450693 2.178657 6.799345 4.311548 2.513372 5.023502 8.261400 6.364316 0.000000 2.923211 4.587611 10.125214 9.739428 5.736626 3.432911 6.937855 5.985219 3.933827 2.181011 8.142054 7.349693 8.325165 3.451004 1.093343 2.178468 7.041688 5.310060 5.027813 2.530696 9.094868 7.818842 4.349088 0.000000 C12H8ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:14,15,11,12,9,10,7,8,16,13,6,5,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:24ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s2;s2;s5;s5;s6;s6;s7;s8;s4s11s12;s9;s10;s1s14s15;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4323997 0.1676062 0.1558453 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= 6786 NPrTT= 34812 LenC2= 5839 LenP2D= 19605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.48D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1126.09563599908 -1126.16303784912 -0.067401850037 -1126.14281231783 0.020225531290 -1125.19791432120 0.944897996633 -1125.19796973213 -0.000055410935 -1125.44050438280 -0.242534650669 -1121.97370683776 3.466797545036 -1125.03180436054 -3.058097522774 -1126.03074258609 -0.998938225554 -1126.17209583841 -0.141353252318 -1126.28651515937 -0.114419320961 -1126.30698863305 -0.020473473674 -1126.30838982591 -0.001401192861 -1126.30878706530 -0.000397239388 -1126.30880325866 -0.000016193364 -1126.30880699941 -0.000003740750 -1126.30880745878 -0.000000459371 -1126.30880766239 -0.000000203607 -1126.30880769182 -0.000000029431 -1126.30880769440 -0.000000002586 -1126.30880769463 -0.000000000226 -1126.30880769466 -0.000000000033 -1126.30880769467 -0.000000000004 -1126.30880769 23 1.121860744137e+03 -4.698976627764e+03 1.424188440854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.92D-15 1.33D-09 XBig12= 1.02D+03 2.46D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.92D-15 1.33D-09 XBig12= 3.30D+02 5.46D+00. 72 vectors produced by pass 2 Test12= 9.92D-15 1.33D-09 XBig12= 1.52D+00 1.91D-01. 72 vectors produced by pass 3 Test12= 9.92D-15 1.33D-09 XBig12= 2.62D-03 7.97D-03. 66 vectors produced by pass 4 Test12= 9.92D-15 1.33D-09 XBig12= 4.72D-07 7.98D-05. 17 vectors produced by pass 5 Test12= 9.92D-15 1.33D-09 XBig12= 5.69D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 9.92D-15 1.33D-09 XBig12= 8.90D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.020 -9.525 137.262 10.008 -2.739 85.078 562.106 -74.390 335.782 19.613 -0.989 158.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1151.500S 2017-07-30T14:03:52.000+02:00 -100.71914 -18.83942 -18.79510 -14.09002 -10.01006 -10.00095 -9.98869 -9.95112 -9.94730 -9.94643 -9.94639 -9.94374 -9.94345 -9.94337 -9.94280 -9.93850 -9.19813 -7.02399 -7.01012 -7.00974 -1.02399 -1.02111 -0.83358 -0.81672 -0.78418 -0.74000 -0.71906 -0.71705 -0.69255 -0.64023 -0.59731 -0.59504 -0.56987 -0.54430 -0.52662 -0.47347 -0.46113 -0.45777 -0.44565 -0.43287 -0.42540 -0.41662 -0.41188 -0.39817 -0.39002 -0.38478 -0.37552 -0.36618 -0.36099 -0.35062 -0.33636 -0.31866 -0.31605 -0.29744 -0.28463 -0.26682 -0.26282 -0.24842 -0.22482 -0.17232 -0.14200 -0.07915 -0.07031 -0.06568 -0.03796 -0.03023 0.03628 0.06010 0.07229 0.07948 0.09494 0.12091 0.12308 0.12464 0.13094 0.13593 0.13771 0.14031 0.14706 0.18492 0.18671 0.18789 0.19518 0.20200 0.23524 0.23872 0.25695 0.26636 0.27159 0.27917 0.29141 0.30603 0.30671 0.31338 0.31772 0.32207 0.33276 0.33805 0.34410 0.34545 0.35081 0.35986 0.36477 0.37213 0.37579 0.38221 0.39010 0.39133 0.39430 0.40416 0.41224 0.42305 0.43027 0.43671 0.44451 0.44962 0.48637 0.49069 0.51242 0.53486 0.54983 0.56403 0.57925 0.58703 0.59537 0.59740 0.60726 0.61440 0.63429 0.66028 0.66959 0.67302 0.68681 0.69805 0.71958 0.72900 0.75309 0.76989 0.84239 0.85436 0.86639 0.87279 0.88968 0.92448 0.92840 0.93531 0.94697 0.98850 1.00746 1.02804 1.03250 1.05712 1.11786 1.14749 1.17269 1.18608 1.20938 1.28853 1.33720 1.37910 1.42143 1.44018 1.58530 1.77630 5.85935 5.88998 5.89389 8.78650 22.22440 22.26141 22.46476 22.49192 22.53733 22.54025 22.58448 22.59175 22.64298 22.67808 22.73365 22.73804 31.44314 41.45951 41.54050 217.68771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N C C C C C C C C C C C C H H H H H H H H -0.040827 -0.287857 -0.229358 -0.006105 0.335366 0.343155 -0.357608 -0.315608 -0.342125 -0.362093 -0.275143 -0.269328 0.132031 -0.178937 -0.171889 -0.123696 0.268214 0.272946 0.274934 0.267500 0.265042 0.275458 0.262700 0.263226 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 15 16 Cl O O N C C C C C C C C C C C C -0.040827 -0.287857 -0.229358 -0.006105 0.335366 0.343155 -0.089394 -0.042662 -0.067190 -0.094593 -0.010100 0.006130 0.132031 0.083762 0.091338 -0.123696 0.00000 -1.48952568e+00 8.18148455e-01 9.14041312e-02 2.88019869e+02 -9.52481042e+00 1.37261892e+02 1.00076080e+01 -2.73944181e+00 8.50777987e+01 -3.3707 0.0020 0.0034 0.0034 5.5865 6.0888 25.0529 41.0564 53.8970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9642 41.0516 53.8954 101.4780 127.5399 175.8794 210.6840 228.8735 265.6962 313.2681 331.2804 378.5314 396.9015 413.7766 421.9837 465.4038 500.7102 509.7632 601.0603 608.4172 629.8054 655.5953 698.6494 721.5944 746.1910 802.9992 815.4772 830.1225 836.4534 852.8764 855.8327 944.3539 958.3170 977.9953 990.7475 992.0315 996.3710 1069.5221 1101.7386 1105.3573 1110.3821 1153.9719 1174.2585 1185.9283 1225.5074 1282.9095 1287.5901 1324.1406 1366.0231 1390.4154 1397.9915 1435.9604 1464.7788 1471.4289 1574.3788 1586.7243 1595.4159 1609.0689 3146.7569 3156.5852 3157.0465 3165.6171 3167.7515 3177.5818 3179.7082 3184.4575 5.4157 7.6866 5.2058 8.2363 8.3481 9.3568 9.4177 10.1153 7.5769 5.9839 6.2846 6.2703 9.8558 2.9801 3.2210 4.2089 2.8829 4.1024 6.1385 7.3580 7.4309 7.0815 4.0675 4.4381 5.2155 6.3238 1.2846 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