Gaussian 09 GINC-KIMIK2025 CBGUSER 000165587 EM64L-G09RevD.01 10-Sep-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 241.0071999999999 0 1 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11664.inp" -scrdir="/scratch/" chk=000165587.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 000165587 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 13 15 7 23 12 24 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1.7288 1.7287 1.4296 0.9724 1.3588 0.9809 1.2247 1.4666 1.0195 1.0195 1.5406 1.5172 1.0986 1.5211 1.0963 1.3821 1.3821 1.395 1.0864 1.395 1.0859 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 8 8 20 3 3 3 8 8 9 6 6 6 7 7 12 7 7 10 9 9 13 9 9 14 4 4 5 1 1 10 11 11 15 2 2 13 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 20 21 21 8 9 16 9 16 16 7 12 17 12 17 17 10 11 11 13 18 18 14 19 19 5 8 8 10 15 15 15 22 22 13 14 14 107.5716 111.862 109.5404 109.4772 106.0646 110.1244 111.8529 104.7346 112.9184 108.8803 107.939 110.1044 106.6825 109.0495 112.5881 110.7835 107.4773 119.0873 119.0614 121.8514 119.0772 121.1699 119.7529 119.0734 121.6021 119.3235 122.6044 112.2866 125.1017 117.8342 122.1702 119.9956 119.9997 119.0109 120.9893 122.1867 117.8105 120.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 D56 23 23 23 24 24 20 20 20 21 21 21 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 6 6 7 7 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 1 1 10 10 11 11 22 22 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 16 5 8 7 12 17 7 12 17 6 12 17 6 12 17 6 12 17 10 11 10 11 10 11 4 5 4 5 4 5 13 18 13 18 14 19 14 19 1 15 1 15 15 22 15 22 2 14 2 14 2 13 2 13 55.5587 -178.0139 -61.3596 -0.5508 -179.6108 174.5079 -63.0334 52.7626 58.5967 -178.9446 -63.1486 -172.544 68.5504 -51.835 61.6298 -57.2758 -177.6612 -58.2386 -177.1443 62.4704 -34.8721 145.0936 90.0196 -90.0147 -149.5724 30.3933 174.5374 -4.4948 -64.5774 116.3905 57.6925 -121.3396 179.9619 0.0247 -0.0027 -179.94 -179.9767 -0.3513 -0.012 179.6134 179.9621 0.0121 -0.0998 179.9503 0.0173 179.9195 -179.6167 0.2855 0.0881 -179.9545 -179.9641 -0.0068 179.9512 -0.0081 0.0509 -179.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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= 33751 LenC2= 6061 LenP2D= 20053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.44D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00330 0.00597 0.00722 0.01342 0.01615 0.01658 0.02066 0.02144 0.02162 0.02165 0.02171 0.02197 0.02253 0.02327 0.02568 0.04075 0.04723 0.05348 0.05570 0.06153 0.07228 0.08133 0.14385 0.15201 0.15679 0.15788 0.16061 0.16521 0.17070 0.17311 0.18735 0.20467 0.21595 0.22067 0.23319 0.24032 0.24557 0.25002 0.25025 0.26394 0.27317 0.29287 0.29780 0.32628 0.33777 0.33834 0.34127 0.35141 0.35364 0.35832 0.37305 0.39917 0.41451 0.42734 0.43444 0.44366 0.45492 0.46096 0.47351 0.47861 0.49667 0.50529 0.51278 0.53689 0.90789 RFO step: Lambda=-3.01083002D-09. 1 2 3 0.00225290 0.00000201 0.00000000 0.00000144 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D55 D56 3.42994 3.42501 2.76288 1.88267 2.65548 1.87998 2.35560 2.76029 1.93512 1.92758 2.99672 2.89933 2.08761 2.88493 2.10698 2.67401 2.68265 2.66252 2.06583 2.66389 2.06657 2.66404 2.66592 2.06744 1.87552 1.92502 1.99974 2.01914 2.00372 1.90875 1.96505 1.82288 2.00094 1.84116 1.91251 1.98225 1.89830 1.97640 1.94290 1.80477 1.85459 2.08349 2.12120 2.07817 2.09930 2.08848 2.09513 2.10184 2.07741 2.10393 2.13525 1.94235 2.20558 2.06696 2.11400 2.10221 2.09676 2.10566 2.08077 2.12089 2.07436 2.08792 -0.97776 1.26808 -2.94144 -0.04846 3.09668 -2.38740 -0.21351 1.84399 1.50389 -2.60540 -0.54790 -2.78239 1.35116 -0.63335 1.27497 -0.87467 -2.85917 -0.83071 -2.98035 1.31834 0.13339 -3.03585 2.33025 -0.83899 -1.88711 1.22684 -3.05750 0.08781 -0.86058 2.28473 1.09254 -2.04533 3.13431 0.01809 0.01968 -3.09655 -3.13245 0.01069 -0.01843 3.12471 3.13850 -0.00807 -0.02856 3.10806 0.00549 -3.13652 -3.13767 0.00350 -0.00411 3.13139 -3.14060 -0.00510 -3.14116 0.00636 0.00084 -3.13482 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00021 0.00005 0.00003 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00000 -0.00004 0.00003 -0.00004 -0.00011 -0.00013 0.00020 0.00009 -0.00004 -0.00007 -0.00011 0.00015 0.00024 -0.00002 -0.00018 -0.00017 0.00015 0.00002 -0.00001 -0.00006 0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00085 -0.00069 -0.00087 0.00004 0.00033 -0.00267 -0.00250 -0.00271 -0.00268 -0.00250 -0.00271 0.00016 0.00018 0.00030 0.00019 0.00020 0.00032 0.00005 0.00006 0.00018 0.00254 0.00236 0.00256 0.00238 0.00278 0.00261 0.00080 0.00110 0.00080 0.00110 0.00079 0.00109 -0.00022 -0.00037 -0.00005 -0.00020 0.00021 0.00003 0.00003 -0.00015 0.00002 0.00003 0.00016 0.00018 0.00002 0.00002 0.00020 0.00020 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00005 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00005 0.00005 0.00004 0.00007 0.00010 0.00006 0.00008 0.00012 0.00008 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00004 0.00006 0.00004 0.00006 0.00005 0.00007 0.00002 0.00002 0.00005 0.00005 0.00006 0.00006 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00024 0.00006 0.00004 -0.00001 0.00008 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00008 -0.00003 0.00002 -0.00005 0.00002 -0.00005 -0.00012 -0.00013 0.00022 0.00010 -0.00004 -0.00006 -0.00010 0.00012 0.00026 -0.00001 -0.00021 -0.00017 0.00015 0.00001 0.00000 -0.00006 0.00007 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00080 -0.00063 -0.00083 0.00008 0.00037 -0.00261 -0.00239 -0.00265 -0.00260 -0.00239 -0.00264 0.00020 0.00018 0.00032 0.00023 0.00021 0.00034 0.00008 0.00006 0.00020 0.00258 0.00242 0.00260 0.00244 0.00284 0.00268 0.00082 0.00112 0.00085 0.00115 0.00085 0.00115 -0.00024 -0.00038 -0.00008 -0.00023 0.00022 0.00002 0.00005 -0.00014 0.00002 0.00005 0.00017 0.00020 0.00001 0.00002 0.00021 0.00022 0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 3.42993 3.42501 2.76294 1.88267 2.65550 1.87998 2.35559 2.76033 1.93512 1.92759 2.99649 2.89939 2.08765 2.88493 2.10706 2.67404 2.68264 2.66251 2.06584 2.66390 2.06658 2.66406 2.66591 2.06744 1.87545 1.92499 1.99976 2.01909 2.00373 1.90870 1.96493 1.82276 2.00116 1.84126 1.91246 1.98219 1.89820 1.97652 1.94315 1.80476 1.85438 2.08332 2.12135 2.07818 2.09930 2.08842 2.09520 2.10183 2.07739 2.10397 2.13526 1.94234 2.20557 2.06698 2.11399 2.10220 2.09677 2.10564 2.08077 2.12088 2.07437 2.08792 -0.97856 1.26744 -2.94227 -0.04837 3.09705 -2.39001 -0.21590 1.84134 1.50129 -2.60779 -0.55054 -2.78219 1.35134 -0.63303 1.27519 -0.87447 -2.85883 -0.83062 -2.98028 1.31854 0.13597 -3.03343 2.33285 -0.83655 -1.88427 1.22952 -3.05669 0.08893 -0.85973 2.28588 1.09339 -2.04418 3.13407 0.01770 0.01960 -3.09678 -3.13224 0.01071 -0.01837 3.12457 3.13851 -0.00802 -0.02840 3.10826 0.00550 -3.13650 -3.13747 0.00372 -0.00410 3.13143 -3.14061 -0.00509 -3.14117 0.00632 0.00082 -3.13487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.008085 0.002253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.593895e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 13 15 7 23 12 24 12 8 20 21 8 9 16 12 17 10 11 13 18 14 19 15 15 22 1.815 1.8124 1.4621 0.9963 1.4052 0.9948 1.2465 1.4607 1.024 1.02 1.5858 1.5343 1.1047 1.5266 1.115 1.415 1.4196 1.4089 1.0932 1.4097 1.0936 1.4098 1.4107 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 12 8 8 20 3 3 3 8 8 9 6 6 6 7 7 12 7 7 10 9 9 13 9 9 14 4 4 5 1 1 10 11 11 15 2 2 13 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 24 20 21 21 8 9 16 9 16 16 7 12 17 12 17 17 10 11 11 13 18 18 14 19 19 5 8 8 10 15 15 15 22 22 13 14 14 107.4596 110.2954 114.5766 115.688 114.8044 109.363 112.589 104.4435 114.6452 105.4909 109.5785 113.5744 108.7645 113.2391 111.3197 103.4057 106.2601 119.3754 121.5357 119.0702 120.2811 119.6609 120.0421 120.4267 119.0267 120.5466 122.341 111.2885 126.3702 118.4283 121.1235 120.4476 120.1357 120.6452 119.2191 121.5182 118.8522 119.6287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 23 23 23 24 24 20 20 20 21 21 21 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 6 6 7 7 17 17 7 7 11 11 7 7 10 10 9 9 18 18 9 9 19 19 1 1 10 10 11 11 22 3 3 3 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 16 5 8 7 12 17 7 12 17 6 12 17 6 12 17 6 12 17 10 11 10 11 10 11 4 5 4 5 4 5 13 18 13 18 14 19 14 19 1 15 1 15 15 22 15 22 2 14 2 14 2 13 2 -56.0217 72.6555 -168.5322 -2.7763 177.4267 -136.7878 -12.2332 105.6527 86.1668 -149.2785 -31.3926 -159.4193 77.4155 -36.288 73.0502 -50.1151 -163.8186 -47.596 -170.7612 75.5352 7.6426 -173.9415 133.5137 -48.0704 -108.1232 70.2927 -175.182 5.031 -49.3075 130.9056 62.598 -117.1889 179.5828 1.0362 1.1275 -177.419 -179.4764 0.6123 -1.0558 179.0329 179.8226 -0.4621 -1.6364 178.0788 0.3146 -179.7094 -179.7755 0.2005 -0.2355 179.4152 -179.943 -0.2922 -179.9753 0.3646 0.0483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.0071999999999 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97452 1.00959 1.09051 0.91901 1.80084 1.78537 1.80251 0.22703 0.22827 0.22743 0.90422 0.70769 0.91954 0.88314 0.58045 0.95565 0.74382 1.22404 0.97447 1.00977 1.08996 0.91862 1.78450 1.80386 1.80036 0.22835 0.22676 0.22763 0.69645 0.94311 0.89200 0.56051 0.93738 0.91413 1.13228 0.85948 0.94194 0.91628 1.08713 1.22377 1.15388 0.28677 0.42867 0.37976 1.13229 0.85941 0.95183 0.86976 1.25716 1.00224 1.21725 0.49873 0.18558 0.41690 1.13250 0.85916 0.97799 0.83863 1.01297 1.31027 1.06814 0.34986 0.42979 0.21192 1.15943 0.83089 0.84651 0.82840 1.16362 0.91931 0.97104 0.45655 0.15253 0.19830 1.17437 0.81394 0.74020 0.63060 0.90297 0.86882 0.80747 0.09713 0.16797 0.08988 1.17431 0.81404 0.73593 0.58471 0.92219 0.83386 0.86680 0.18938 0.09957 0.06535 1.17430 0.81391 0.75919 0.33712 0.88420 0.93387 0.81231 -0.13600 -0.31010 0.13024 1.17430 0.81391 0.75053 0.53258 0.90019 0.95461 0.79699 0.00878 0.21948 0.19317 1.17433 0.81400 0.75430 0.53108 0.90948 0.94220 0.79077 0.12264 0.17974 0.21475 1.17458 0.81389 0.81146 0.19363 0.73504 0.87423 0.85383 0.17019 0.12099 0.09207 1.17432 0.81386 0.74224 0.65049 0.92914 0.81378 0.86620 0.01309 -0.10734 0.21576 1.17434 0.81403 0.75344 0.50145 0.91851 0.91895 0.79721 0.05803 0.05169 0.21976 1.17433 0.81391 0.74491 0.64104 0.80382 0.95287 0.85277 -0.03241 -0.00308 0.20008 0.52345 0.24612 0.51930 0.23100 0.51081 0.19177 0.51947 0.24402 0.50721 0.20724 0.51157 0.23413 0.51511 0.22753 0.49756 0.15603 0.47707 0.13883 5.3741 2.8687 1.6113 6.3013 -91.0296 -86.7179 -109.8992 1.1976 3.2433 1.7010 4.8527 9.1643 -14.0170 1.1976 3.2433 1.7010 205.4847 36.6726 20.6381 68.0365 35.3372 8.0183 46.0178 20.0834 -3.0409 4.4517 -3594.7735 -977.3896 -638.8612 -92.1544 -54.1081 -163.1653 22.9319 -19.8371 9.7478 -724.0939 -677.7059 -296.0797 0.2947 -37.0858 -12.0861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295424 0.000000 5.267038 6.870596 0.000000 5.808668 6.867378 2.797527 0.000000 6.933531 6.885646 4.381259 2.324345 0.000000 7.308689 7.198152 3.768303 3.676902 2.763814 0.000000 5.314286 6.183224 1.462055 2.864293 3.634663 2.549732 0.000000 6.509200 7.007274 2.487927 2.421365 2.478191 1.460680 1.585797 0.000000 4.106246 4.649065 2.492959 3.270059 3.802669 3.247027 1.534261 2.626374 0.000000 2.777478 4.128961 2.797708 3.680239 4.724389 4.621132 2.546792 3.794136 1.415024 0.000000 4.630150 4.103092 3.819786 4.069050 3.779732 3.145759 2.578288 3.137319 1.419597 2.443274 0.000000 6.330735 6.775121 3.156593 1.405217 1.246530 2.428759 2.570167 1.526642 3.025821 3.921029 3.427434 0.000000 1.815048 2.818466 4.203751 4.691729 5.455007 5.598399 3.847681 4.963854 2.449089 1.408947 2.815436 4.894092 0.000000 4.123445 2.782584 4.943934 5.004824 4.665937 4.464438 3.871215 4.485731 2.455471 2.821207 1.409669 4.512328 2.438039 0.000000 2.815488 1.812435 5.101327 5.271941 5.433447 5.540677 4.370927 5.249770 2.836878 2.446551 2.444218 5.146552 1.409751 1.410744 0.000000 5.884227 6.631694 2.040520 3.912448 4.459685 2.660793 1.104716 2.161235 2.170319 3.186666 2.950299 3.475375 4.417379 4.252509 4.851803 0.000000 7.199332 8.011065 2.468126 2.662312 3.127475 2.159152 2.139570 1.114967 3.492377 4.503231 4.192156 2.127671 5.786176 5.550431 6.229572 2.511905 0.000000 2.894419 4.991388 2.386269 3.683936 5.200755 5.124118 2.736198 4.068016 2.174481 1.093192 3.434661 4.231537 2.173110 3.914011 3.435662 3.363349 4.536554 0.000000 5.723543 4.961998 4.194569 4.323259 3.544691 2.410550 2.775058 2.885996 2.172031 3.430248 1.093581 3.356724 3.908967 2.179466 3.438391 2.951481 3.950686 4.332916 0.000000 7.716459 7.319955 4.549707 3.836634 2.284884 1.024024 3.362614 2.103907 3.816461 5.154879 3.474087 2.445178 5.990149 4.629813 5.777495 3.631145 2.800775 5.741658 2.661995 0.000000 8.044257 7.973932 4.153551 4.473428 3.687073 1.020032 3.035706 2.113231 3.938162 5.310980 3.880687 3.309051 6.345538 5.212490 6.311072 2.793956 2.403196 5.737683 3.081648 1.722064 0.000000 4.981899 2.889497 5.935275 5.819938 5.093544 4.875765 4.756940 5.169472 3.450310 3.915194 2.180898 5.164507 3.425248 1.094043 2.166556 5.050603 6.268102 5.007927 2.523126 4.883211 5.583651 0.000000 5.177551 6.878258 0.996268 2.019395 3.974572 4.026434 2.001052 2.604117 2.762443 2.897693 4.059971 2.763664 4.222876 5.091826 5.160701 2.861445 2.585776 2.443896 4.491324 4.637582 4.564204 6.088313 0.000000 5.947639 6.927712 3.712595 0.994843 2.420587 4.403538 3.779255 3.294985 3.931206 4.177049 4.582220 1.983469 4.971644 5.318852 5.491554 4.851333 3.577515 4.217783 4.880806 4.374742 5.261573 6.070727 2.856606 0.000000 0.7961885 0.2641358 0.2340100 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= 179 179 179 179 179 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 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= 33751 LenC2= 6019 LenP2D= 19869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.86D-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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1547.55431635224 -1547.49425530224 0.060061050001 -1547.80240477793 -0.308149475693 -1547.65619060585 0.146214172081 -1547.89635289732 -0.240162291469 -1547.91061192206 -0.014259024739 -1547.91273081883 -0.002118896772 -1547.91286665886 -0.000135840030 -1547.91287194762 -0.000005288757 -1547.91277172414 0.000100223477 -1547.91277221102 -0.000000486880 -1547.91277208220 0.000000128825 -1547.91277229039 -0.000000208194 -1547.91277231399 -0.000000023595 -1547.91277231524 -0.000000001251 -1547.91277231532 -0.000000000083 -1547.91277231536 -0.000000000035 -1547.91277231540 -0.000000000045 -1547.91277232 18 1.543556370928e+03 -6.112085826574e+03 1.792566782835e+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= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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. 2.11433271e+00 1.12862886e+00 6.33936281e-01 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 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018172159 -0.035715796 -0.000587170 -0.038186356 -0.005131478 -0.012090527 -0.016660832 -0.019677907 0.011342719 0.010936527 -0.010284566 0.026450837 -0.007509414 -0.004616230 -0.036058742 0.002473891 0.009876400 0.001215430 -0.003012044 0.011265815 0.001665292 -0.001267454 0.002740414 -0.017785955 0.035383446 -0.002030449 0.015802852 -0.004119014 -0.012161116 -0.000746674 -0.009751582 0.012899216 -0.004093076 0.000148104 0.012527398 0.011888864 0.011821543 0.014887755 0.001370749 0.002271873 0.012148824 -0.001594623 0.015446121 0.006212086 0.004149937 0.001110481 0.015234669 -0.007295635 0.009822109 -0.006004377 0.014863061 0.003040810 -0.002265754 0.003316292 0.002990699 0.004241442 0.000257779 -0.000042167 -0.004227709 -0.014096396 -0.004554463 0.010888853 0.005348756 -0.005380717 0.001358241 -0.002150699 0.014991079 -0.002800622 0.006420077 -0.001780481 -0.009365111 -0.007593148 0.038186356 0.012637063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.94846515477 -1547.94873405541 -0.000268900646 -1547.94873136157 0.000002693841 -1547.94873603521 -0.000004673633 -1547.94878177132 -0.000045736110 -1547.94878030852 0.000001462797 -1547.94878233474 -0.000002026217 -1547.94878232123 0.000000013509 -1547.94878238978 -0.000000068556 -1547.94878238996 -0.000000000181 -1547.94878239003 -0.000000000065 -1547.94878239006 -0.000000000030 -1547.94878239 12 1.542466103737e+03 -6.051006174684e+03 1.762437048294e+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= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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. (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 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 -100.709609 -100.708922 -18.846358 -18.800816 -18.769074 -14.001522 -10.068768 -9.979414 -9.978726 -9.978414 -9.977995 -9.933433 -9.928866 -9.925775 -9.918031 -9.188543 -9.187861 -7.014610 -7.013919 -7.000537 -6.999927 -6.999874 -6.999244 -1.049768 -0.972439 -0.944691 -0.837709 -0.832133 -0.778999 -0.769973 -0.709433 -0.687182 -0.674671 -0.624092 -0.571649 -0.567339 -0.539313 -0.502858 -0.483980 -0.459426 -0.458532 -0.440245 -0.434862 -0.425398 -0.412084 -0.408839 -0.395994 -0.391896 -0.379361 -0.367602 -0.365632 -0.346093 -0.330846 -0.311602 -0.299548 -0.296402 -0.285520 -0.282121 -0.268468 -0.263618 -0.242861 -0.235984 -0.222801 -0.204075 -0.082693 -0.055979 -0.055106 -0.043865 0.005455 0.015330 0.041044 0.072514 0.074538 0.095398 0.102057 0.107322 0.130898 0.140616 0.152194 0.154700 0.163582 0.167300 0.182405 0.188672 0.203618 0.205692 0.228087 0.234803 0.246376 0.261068 0.289143 0.299634 0.309948 0.318779 0.327780 0.338016 0.343719 0.350234 0.355722 0.363505 0.368228 0.385002 0.393633 0.399472 0.413366 0.418478 0.427042 0.436912 0.447135 0.461947 0.483194 0.495109 0.501902 0.513883 0.522883 0.538434 0.548364 0.590990 0.597537 0.611393 0.613391 0.630474 0.638025 0.650582 0.670459 0.689116 0.698919 0.716450 0.722124 0.738312 0.751154 0.769417 0.790797 0.798351 0.815078 0.822651 0.869929 0.880404 0.899477 0.922275 0.939018 0.955070 0.976499 0.988198 0.998751 1.015233 1.025075 1.050262 1.060719 1.136959 1.140502 1.184481 1.202390 1.244280 1.327928 1.351724 1.382513 1.493710 1.584642 1.680700 1.741372 5.852491 5.855993 5.889066 5.895456 5.917706 5.954118 8.742148 8.902498 22.251754 22.381063 22.518403 22.552564 22.572001 22.616561 22.644724 22.686155 22.771726 31.464468 41.426241 41.502319 41.519455 217.637229 217.815261 137.016877 137.016868 29.116163 29.116892 29.117779 22.049086 15.957165 15.955864 15.955771 15.959447 15.958108 15.954702 15.954634 15.953650 15.954132 21.398224 21.398219 20.478790 20.478803 20.497715 20.498071 20.497672 20.498075 2.511451 2.835341 2.495684 1.830446 1.950624 2.767588 2.088470 1.895841 1.869676 2.026601 1.841921 1.811661 1.581137 1.715514 1.345604 1.527842 1.843902 1.594202 1.486694 1.791051 1.777106 1.669514 1.819450 1.579705 1.640961 1.758518 1.562704 1.647318 1.820324 1.559476 2.356309 2.002432 1.885314 2.038334 2.267441 2.375095 2.524172 2.285095 1.517622 1.800505 1.751700 2.273643 1.552121 1.574167 2.656235 1.658646 2.939384 1.650413 1.764194 1.631167 1.903838 1.612890 1.374070 1.718805 1.770505 1.479818 1.927987 1.719033 1.585406 1.453254 1.691486 1.870880 1.219853 1.533178 1.456243 1.537792 1.552194 1.589876 2.039258 1.582139 1.688779 1.957712 1.637256 1.940266 1.677800 1.845062 1.974199 1.579461 1.786760 2.346512 1.926092 1.650547 2.164945 1.850739 1.915812 2.283893 2.266408 2.888735 2.295864 1.941208 2.489053 2.368890 1.952585 2.211566 2.877661 2.633685 2.818578 2.570862 2.774277 2.289710 2.840040 3.026647 2.605871 2.654314 3.169821 2.595245 2.750329 2.673078 2.733850 2.414885 2.662187 2.844008 2.971347 2.937116 2.881914 3.062455 2.974664 3.015922 2.845401 3.095528 3.016185 3.034748 3.000228 2.790988 2.864392 3.270161 3.192805 3.063642 3.633124 3.136429 2.879108 2.956079 3.054955 3.236206 3.259552 4.814689 5.171473 4.902779 16.525660 16.519729 16.515761 16.576687 16.579020 16.512881 34.830881 34.908577 57.409052 57.404808 57.410126 57.406233 57.404591 57.391525 57.384689 57.397841 57.383786 80.072200 105.853581 105.842847 105.846254 561.848415 562.042788 1.542466103737D+03 PT6332.700S 2017-09-10T23:16:28.000+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 Cl O O O N C C C C C C C C C H H H H H H H H H 0.016371 0.024287 -0.409954 -0.391164 -0.191229 -0.526599 -0.293357 -0.286134 0.600957 -0.344540 -0.433295 0.160083 -0.111552 -0.207425 -0.148242 0.230426 0.249705 0.297421 0.236513 0.285558 0.254296 0.257362 0.346416 0.384095 0.00000 -14.00152 -10.06877 -9.97941 -9.97873 -9.97841 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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|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 -100.70961 -100.70892 -18.84636 -18.80082 -18.76907 -14.00152 -10.06877 -9.97941 -9.97873 -9.97841 -9.97800 -9.93343 -9.92887 -9.92577 -9.91803 -9.18854 -9.18786 -7.01461 -7.01392 -7.00054 -6.99993 -6.99987 -6.99924 -1.04977 -0.97244 -0.94469 -0.83771 -0.83213 -0.77900 -0.76997 -0.70943 -0.68718 -0.67467 -0.62409 -0.57165 -0.56734 -0.53931 -0.50286 -0.48398 -0.45943 -0.45853 -0.44025 -0.43486 -0.42540 -0.41208 -0.40884 -0.39599 -0.39190 -0.37936 -0.36760 -0.36563 -0.34609 -0.33085 -0.31160 -0.29955 -0.29640 -0.28552 -0.28212 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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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97478 1.00998 1.09171 0.92260 1.79741 1.79084 1.79912 0.22762 0.22844 0.22779 0.85653 0.76973 0.87524 0.84596 0.74224 0.89438 0.74384 1.22401 0.97475 1.01006 1.09174 0.92086 1.78376 1.80303 1.80058 0.22881 0.22734 0.22765 0.68158 0.92660 0.89415 0.59881 0.95724 0.91825 1.13233 0.85947 0.94457 0.91019 1.31278 0.99944 1.13296 0.51154 0.22439 0.40791 1.13233 0.85943 0.94770 0.89197 1.27259 1.00011 1.18205 0.51689 0.22386 0.42809 1.13255 0.85913 0.97936 0.85200 1.01484 1.29560 1.06181 0.37087 0.45139 0.20184 1.15918 0.83131 0.81739 0.78134 1.21779 0.92843 0.96426 0.55859 0.20114 0.19499 1.17447 0.81397 0.74221 0.59164 0.86782 0.83876 0.83116 0.03257 0.17164 0.12752 1.17436 0.81408 0.73298 0.60241 0.92058 0.80176 0.87654 0.19407 0.04324 0.05268 1.17440 0.81394 0.75554 0.43120 0.88327 0.85817 0.84355 -0.09754 -0.06793 0.00406 1.17436 0.81398 0.74951 0.55078 0.87995 0.87526 0.86713 0.06427 0.21080 0.22298 1.17437 0.81403 0.75235 0.56500 0.90486 0.88129 0.83371 0.06505 0.22495 0.17363 1.17470 0.81390 0.81128 0.24566 0.70806 0.82459 0.88252 0.16788 0.10377 0.08026 1.17445 0.81392 0.74075 0.67681 0.88721 0.80187 0.85684 0.01491 0.04246 0.05205 1.17438 0.81407 0.75410 0.51829 0.90356 0.85550 0.85591 0.01098 0.10675 0.20102 1.17446 0.81395 0.74219 0.67811 0.77458 0.90170 0.86998 0.00085 0.07470 0.07804 0.51386 0.23283 0.50571 0.21391 0.50667 0.19678 0.50754 0.18621 0.48841 0.19088 0.49933 0.20860 0.51091 0.23236 0.47428 0.15273 0.46579 0.13515 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 Cl O O O N C C C C C C C C C H H H H H H H H H -0.022224 -0.013037 -0.435588 -0.455019 -0.219397 -0.654415 -0.191747 -0.212693 0.401338 -0.409032 -0.389237 0.187385 -0.061278 -0.194549 -0.108557 0.253314 0.280376 0.296546 0.306250 0.320716 0.292067 0.256731 0.372992 0.399058 0.00000 1.72850914e+00 4.33624190e-01 -4.93726771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3934 1.1022 -1.2549 4.7002 -103.1996 -89.1530 -110.6668 -0.5504 0.5439 1.3375 -2.1931 11.8535 -9.6604 -0.5504 0.5439 1.3375 198.3920 19.4919 -43.0152 81.3919 30.7629 -21.6506 25.6472 10.3451 -24.4126 7.5776 -4084.6390 -841.1483 -999.9623 -257.0981 143.9122 -284.6241 173.5791 134.3146 164.2479 -741.8033 -880.4622 -264.6166 63.2897 32.4377 -100.8971 0 -1547.9487824 6.557E-9 5.391E-6 -1.6305203,8.8127702,-7.1822499,-0.4092252,0.4043597,0.9943865 C01 [X(C9H9Cl2N1O3)] 1.7285091 0.4336242 -0.4937268 @ -0.000000975 0.000002396 -0.000006659 0.000001557 0.000003028 -0.000002404 -0.000000358 0.000005092 0.000001510 -0.000004401 -0.000017195 0.000009363 0.000000512 0.000001217 0.000007047 0.000012513 0.000000786 -0.000003892 0.000006954 -0.000006935 0.000001896 -0.000008214 -0.000003501 0.000009075 -0.000002899 -0.000001490 -0.000000158 -0.000001898 -0.000004656 -0.000002643 -0.000002139 0.000002224 -0.000001024 0.000002694 0.000022128 -0.000016511 -0.000002833 -0.000004140 0.000000786 0.000000167 0.000001979 0.000003634 -0.000003614 0.000003838 -0.000004820 0.000000002 -0.000001094 0.000003822 0.000001337 -0.000003363 0.000002328 -0.000001391 0.000001112 -0.000001429 0.000002801 -0.000002881 0.000000050 0.000002159 0.000001221 0.000005487 -0.000002443 -0.000001447 0.000004880 0.000001911 0.000003527 -0.000001253 -0.000001511 -0.000001745 -0.000005652 0.000000069 -0.000000101 -0.000003433 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000165587 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.0071999999999 0 1 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13241.inp" -scrdir="/scratch/" chk=000165587-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 000165587 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 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000068 0.084607 0.032695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.302039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.1542368374 184 420 184 64 64 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 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295424 0.000000 5.267037 6.870596 0.000000 5.808668 6.867377 2.797526 0.000000 6.933531 6.885646 4.381260 2.324345 0.000000 7.308689 7.198152 3.768303 3.676902 2.763814 0.000000 5.314286 6.183224 1.462056 2.864292 3.634663 2.549732 0.000000 6.509200 7.007274 2.487927 2.421364 2.478192 1.460681 1.585796 0.000000 4.106246 4.649066 2.492959 3.270059 3.802668 3.247026 1.534261 2.626373 0.000000 2.777478 4.128962 2.797707 3.680238 4.724388 4.621132 2.546792 3.794135 1.415024 0.000000 4.630151 4.103093 3.819786 4.069050 3.779732 3.145759 2.578287 3.137319 1.419597 2.443275 0.000000 6.330736 6.775121 3.156594 1.405218 1.246529 2.428759 2.570167 1.526642 3.025821 3.921029 3.427434 0.000000 1.815047 2.818467 4.203751 4.691729 5.455007 5.598400 3.847681 4.963855 2.449089 1.408948 2.815437 4.894093 0.000000 4.123445 2.782585 4.943934 5.004824 4.665937 4.464438 3.871215 4.485731 2.455471 2.821207 1.409669 4.512328 2.438039 0.000000 2.815487 1.812435 5.101327 5.271941 5.433447 5.540678 4.370927 5.249770 2.836878 2.446551 2.444219 5.146553 1.409751 1.410744 0.000000 5.884226 6.631693 2.040520 3.912448 4.459685 2.660793 1.104715 2.161235 2.170318 3.186665 2.950298 3.475375 4.417379 4.252508 4.851802 0.000000 7.199331 8.011065 2.468125 2.662312 3.127476 2.159152 2.139569 1.114967 3.492376 4.503230 4.192155 2.127671 5.786176 5.550431 6.229572 2.511904 0.000000 2.894418 4.991388 2.386268 3.683937 5.200755 5.124118 2.736198 4.068016 2.174482 1.093192 3.434661 4.231538 2.173110 3.914011 3.435662 3.363348 4.536554 0.000000 5.723543 4.961998 4.194569 4.323259 3.544691 2.410550 2.775057 2.885996 2.172031 3.430248 1.093580 3.356724 3.908968 2.179466 3.438392 2.951480 3.950686 4.332916 0.000000 7.716459 7.319955 4.549707 3.836634 2.284884 1.024024 3.362614 2.103907 3.816460 5.154879 3.474087 2.445178 5.990150 4.629814 5.777496 3.631145 2.800775 5.741658 2.661996 0.000000 8.044257 7.973932 4.153551 4.473428 3.687074 1.020032 3.035706 2.113231 3.938162 5.310980 3.880687 3.309051 6.345539 5.212490 6.311073 2.793957 2.403196 5.737683 3.081648 1.722064 0.000000 4.981899 2.889497 5.935275 5.819938 5.093544 4.875766 4.756940 5.169473 3.450310 3.915194 2.180899 5.164507 3.425248 1.094043 2.166556 5.050602 6.268102 5.007926 2.523127 4.883212 5.583652 0.000000 5.177550 6.878257 0.996268 2.019395 3.974572 4.026435 2.001053 2.604117 2.762443 2.897692 4.059971 2.763665 4.222875 5.091826 5.160700 2.861445 2.585777 2.443896 4.491325 4.637583 4.564205 6.088313 0.000000 5.947639 6.927712 3.712595 0.994843 2.420586 4.403537 3.779255 3.294984 3.931205 4.177048 4.582220 1.983469 4.971644 5.318852 5.491554 4.851332 3.577514 4.217784 4.880806 4.374742 5.261573 6.070727 2.856606 0.000000 C9H9Cl2NO3 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 0 241.0071999999999 AuxInfo=1/0/N:11,14,10,9,15,13,8,7,12,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,15.1/rA:24ClClOOO1NCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s3;s6s7;s7;s9;s9;s4s5s8;s1s10;s11;s2s13s14;s7;s8;s10;s11;s6;s6;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7961885 0.2641358 0.2340100 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= 33751 LenC2= 6019 LenP2D= 19869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.86D-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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1547.63558757543 -1547.55942215609 0.076165419336 -1547.84542090984 -0.285998753754 -1547.63929257194 0.206128337902 -1547.91734182980 -0.278049257855 -1547.94544873137 -0.028106901573 -1547.94840071052 -0.002951979151 -1547.94856609305 -0.000165382526 -1547.94858019543 -0.000014102387 -1547.94858240125 -0.000002205818 -1547.94880615371 -0.000223752460 -1547.94880638454 -0.000000230834 -1547.94880631471 0.000000069834 -1547.94880641454 -0.000000099828 -1547.94880642021 -0.000000005673 -1547.94880642038 -0.000000000164 -1547.94880642046 -0.000000000084 -1547.94880642047 -0.000000000012 -1547.94880642 18 1.542466098183e+03 -6.051006208925e+03 1.762437067484e+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= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 939523668 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= 1.02D-14 1.33D-09 XBig12= 2.72D+02 8.10D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 7.99D+01 2.68D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 5.14D-01 1.51D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 1.46D-03 4.70D-03. 62 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 2.69D-07 5.47D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 1.63D-11 3.98D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 2.56D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 360 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.104 -4.597 134.938 -19.136 2.512 86.654 279.147 -12.349 284.043 -48.852 -1.543 143.203 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1232.500S 2017-09-10T23:21:55.000+02:00 -100.70961 -100.70892 -18.84635 -18.80082 -18.76907 -14.00151 -10.06877 -9.97942 -9.97872 -9.97842 -9.97800 -9.93343 -9.92887 -9.92578 -9.91804 -9.18854 -9.18786 -7.01461 -7.01392 -7.00053 -6.99992 -6.99987 -6.99924 -1.04976 -0.97244 -0.94469 -0.83771 -0.83213 -0.77900 -0.76998 -0.70944 -0.68718 -0.67467 -0.62409 -0.57165 -0.56734 -0.53931 -0.50286 -0.48398 -0.45943 -0.45853 -0.44025 -0.43486 -0.42540 -0.41208 -0.40884 -0.39599 -0.39189 -0.37936 -0.36760 -0.36563 -0.34609 -0.33085 -0.31160 -0.29955 -0.29640 -0.28552 -0.28212 -0.26847 -0.26362 -0.24286 -0.23599 -0.22280 -0.20407 -0.08270 -0.05598 -0.05511 -0.04387 0.00546 0.01533 0.04104 0.07251 0.07454 0.09540 0.10206 0.10732 0.13089 0.14061 0.15219 0.15469 0.16357 0.16729 0.18240 0.18867 0.20362 0.20569 0.22808 0.23478 0.24636 0.26107 0.28916 0.29963 0.30995 0.31878 0.32778 0.33804 0.34374 0.35024 0.35571 0.36352 0.36823 0.38503 0.39363 0.39946 0.41334 0.41851 0.42705 0.43692 0.44713 0.46195 0.48319 0.49511 0.50189 0.51388 0.52287 0.53843 0.54838 0.59099 0.59753 0.61140 0.61340 0.63046 0.63801 0.65057 0.67047 0.68914 0.69890 0.71645 0.72212 0.73831 0.75117 0.76941 0.79080 0.79836 0.81508 0.82266 0.86991 0.88042 0.89948 0.92228 0.93900 0.95505 0.97650 0.98818 0.99879 1.01522 1.02508 1.05025 1.06074 1.13696 1.14050 1.18446 1.20237 1.24428 1.32793 1.35171 1.38252 1.49371 1.58463 1.68071 1.74137 5.85248 5.85603 5.88910 5.89545 5.91770 5.95411 8.74215 8.90250 22.25175 22.38106 22.51840 22.55256 22.57200 22.61656 22.64472 22.68615 22.77172 31.46447 41.42625 41.50232 41.51946 217.63723 217.81526 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 Cl O O O N C C C C C C C C C H H H H H H H H H -0.022240 -0.013037 -0.435658 -0.455011 -0.219372 -0.654434 -0.191703 -0.212606 0.401307 -0.409125 -0.389119 0.187301 -0.061198 -0.194575 -0.108550 0.253338 0.280377 0.296547 0.306212 0.320719 0.292053 0.256735 0.372992 0.399045 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 Cl Cl O O O N C C C C C C C C C -0.022240 -0.013037 -0.062666 -0.055965 -0.219372 -0.041662 0.061636 0.067771 0.401307 -0.112578 -0.082907 0.187301 -0.061198 0.062160 -0.108550 0.00000 1.81751489e+00 -3.05911250e-01 1.49131625e-01 1.67103768e+02 -4.59656910e+00 1.34937618e+02 -1.91357377e+01 2.51221091e+00 8.66542405e+01 -7.0489 -5.9659 -1.8302 -0.0015 0.0013 0.0025 15.2057 43.0881 71.5762 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 14.4941 43.0642 71.5753 96.2610 130.2771 159.1241 173.3837 186.8267 204.8752 237.1374 284.0485 293.7618 298.9407 366.3656 383.1841 420.8465 440.9400 461.4291 463.1526 513.5442 534.1823 550.1603 570.8263 599.5585 623.0437 647.7185 664.7533 693.8771 732.3387 794.7426 834.6423 867.7004 926.7668 976.2592 993.1951 994.9473 1006.2132 1049.5899 1116.0714 1121.8016 1139.3127 1163.0790 1196.5673 1209.5831 1216.9314 1249.0685 1268.2881 1325.0407 1359.4000 1376.6196 1378.7373 1384.0136 1454.0068 1563.5558 1593.2382 1614.2292 1679.9298 2918.5608 3036.4013 3154.1148 3170.8723 3173.3522 3473.7081 3486.2633 3523.0483 3628.7841 7.8393 9.6671 9.8515 7.2295 6.7441 5.5469 8.1075 11.5209 3.1363 1.6092 6.2620 8.7464 3.9369 6.7931 4.6421 9.6867 3.3868 3.3983 4.2801 5.3508 1.1850 3.2809 1.4981 2.5228 1.7840 5.0475 6.7340 4.5322 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