Gaussian 09 GINC-KIMIK2024 CBGUSER 000219435 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.01849999999985 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9645.inp" -scrdir="/scratch/" chk=000219435.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219435 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 10 10 8 26 9 8 9 19 7 9 16 17 11 12 10 18 20 13 21 14 22 15 23 15 24 25 1.7659 1.7659 1.4219 0.9829 1.2178 1.4745 1.4038 1.0229 1.5018 1.5155 1.1122 1.1173 1.4023 1.4034 1.5434 1.1234 1.1177 1.3981 1.0881 1.3968 1.0893 1.3981 1.0896 1.3991 1.0896 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 8 8 8 9 7 7 7 9 9 16 6 6 11 3 3 3 5 5 10 4 4 5 1 1 1 2 2 8 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 9 16 17 16 17 17 11 12 12 5 10 18 10 18 18 5 6 6 2 8 20 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 111.5102 121.4865 116.8271 121.6863 113.3143 111.6267 110.0075 109.1403 108.0359 104.2696 120.3319 119.7544 119.9137 107.8817 104.0271 111.2907 110.7814 110.8083 111.7967 120.2205 123.7218 116.0425 108.0005 110.2474 108.9804 108.3012 109.2805 111.9447 119.8597 120.4446 119.6945 119.8957 120.102 120.0022 120.25 119.7823 119.9676 120.223 119.8293 119.9477 119.8577 120.0889 120.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 26 26 26 9 9 9 19 19 19 8 8 19 19 9 9 16 16 17 17 7 7 16 16 17 17 6 6 12 12 6 6 11 11 3 3 3 5 5 5 18 18 18 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 24 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 10 18 3 10 18 3 10 18 4 6 4 6 11 12 11 12 11 12 4 5 4 5 4 5 13 21 13 21 14 22 14 22 1 2 20 1 2 20 1 2 20 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 73.0134 -169.2843 -48.7457 -127.7904 118.9532 -5.7332 52.3064 -60.95 174.3636 -0.4422 178.1898 179.4562 -1.9117 -108.0123 71.928 15.694 -164.3657 130.9422 -49.1175 -133.1496 48.2716 101.7938 -76.785 -10.9991 170.4221 179.9773 -0.4182 0.037 179.6416 -179.9234 0.131 0.0171 -179.9285 -54.478 63.4866 -175.9689 61.2007 179.1652 -60.2902 -174.6757 -56.7111 63.8334 -0.0982 179.9225 -179.7057 0.315 -0.0106 -179.9887 179.9351 -0.043 0.1048 -179.9107 -179.9159 0.0686 -0.0502 179.9653 179.9279 -0.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6474 LenP2D= 20913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.01D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00074 0.00179 0.00467 0.01029 0.01223 0.01542 0.01688 0.02064 0.02083 0.02096 0.02109 0.02114 0.02115 0.02119 0.02120 0.03495 0.04442 0.04836 0.05702 0.05973 0.06364 0.07450 0.08107 0.10145 0.13430 0.13870 0.15730 0.15942 0.15989 0.16000 0.16002 0.16009 0.16455 0.16783 0.18717 0.19752 0.21543 0.22001 0.22007 0.22411 0.23223 0.23617 0.24117 0.24854 0.25353 0.26027 0.28477 0.31181 0.31534 0.31828 0.31924 0.32357 0.32597 0.34837 0.34859 0.34877 0.34957 0.34985 0.35140 0.35535 0.41648 0.41678 0.42939 0.43922 0.45176 0.45337 0.45816 0.45941 0.47076 0.51013 0.92206 RFO step: Lambda=-2.17923192D-09. 1 2 0.00035867 0.00000009 0.00000007 0.00000005 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 R26 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 A39 A40 A41 A42 A43 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 D57 D58 3.54243 3.50593 2.74806 1.87090 2.39479 2.76081 2.62793 1.93791 2.87083 2.91606 2.09100 2.08833 2.68355 2.68284 2.89897 2.09565 2.07286 2.67109 2.07342 2.67003 2.07313 2.67206 2.07031 2.67290 2.07042 2.07009 1.90013 2.11944 2.06509 2.09162 2.03671 1.93745 1.94296 1.84321 1.84282 1.84799 2.10776 2.10637 2.06890 1.96777 1.88558 1.94747 1.91637 1.85292 1.89258 2.13373 2.11655 2.03286 1.93121 1.94235 1.84359 1.93819 1.86444 1.94044 2.10851 2.08600 2.08864 2.10843 2.08445 2.09029 2.09612 2.09167 2.09538 2.09664 2.09189 2.09465 2.08775 2.09762 2.09781 1.37104 -2.79123 -0.71238 -1.85056 2.32926 0.28686 1.16361 -0.93976 -2.98216 -0.05579 3.07454 -3.06805 0.06228 -1.53905 1.58315 0.57356 -2.58743 2.62753 -0.53346 -3.03936 0.11338 1.08216 -2.04830 -0.87078 2.28195 3.12018 -0.03025 -0.00243 3.13033 -3.12149 0.02521 0.00113 -3.13535 -1.07382 1.08596 -3.12382 1.07861 -3.04480 -0.97139 3.09603 -1.02738 1.04603 0.00112 3.13941 -3.13163 0.00666 0.00148 -3.13794 3.13794 -0.00148 0.00152 3.13979 -3.13676 0.00150 -0.00281 -3.14107 3.13661 -0.00165 -0.00001 0.00002 0.00000 0.00000 -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 0.00000 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 0.00000 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 0.00000 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 -0.00008 0.00015 -0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00004 -0.00004 -0.00006 0.00004 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 0.00021 0.00017 0.00022 0.00018 0.00020 0.00018 0.00007 0.00009 0.00007 -0.00004 -0.00008 0.00007 0.00003 -0.00013 -0.00012 -0.00012 -0.00011 -0.00018 -0.00017 0.00027 0.00031 0.00026 0.00031 0.00030 0.00034 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00005 -0.00002 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00006 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 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 0.00020 0.00021 0.00019 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00008 -0.00006 -0.00010 -0.00005 -0.00008 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00007 0.00008 0.00003 0.00010 0.00010 0.00005 0.00009 0.00009 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00012 0.00016 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00007 -0.00006 -0.00007 0.00001 0.00000 0.00000 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 0.00041 0.00038 0.00041 0.00016 0.00017 0.00017 0.00004 0.00004 0.00005 -0.00008 -0.00013 0.00004 -0.00001 -0.00018 -0.00021 -0.00018 -0.00021 -0.00023 -0.00025 0.00037 0.00042 0.00037 0.00042 0.00042 0.00047 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00014 0.00013 0.00001 0.00013 0.00012 0.00000 0.00011 0.00010 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 3.54231 3.50610 2.74804 1.87089 2.39477 2.76085 2.62795 1.93791 2.87082 2.91604 2.09101 2.08832 2.68355 2.68285 2.89895 2.09565 2.07285 2.67110 2.07342 2.67002 2.07313 2.67206 2.07031 2.67290 2.07042 2.07010 1.90014 2.11941 2.06509 2.09163 2.03673 1.93744 1.94298 1.84320 1.84282 1.84795 2.10777 2.10635 2.06890 1.96777 1.88560 1.94748 1.91634 1.85292 1.89259 2.13372 2.11656 2.03285 1.93120 1.94240 1.84367 1.93813 1.86436 1.94045 2.10851 2.08600 2.08864 2.10843 2.08445 2.09030 2.09612 2.09167 2.09539 2.09664 2.09189 2.09465 2.08775 2.09762 2.09781 1.37145 -2.79084 -0.71196 -1.85039 2.32943 0.28703 1.16365 -0.93971 -2.98211 -0.05588 3.07441 -3.06801 0.06227 -1.53923 1.58294 0.57338 -2.58764 2.62730 -0.53371 -3.03898 0.11380 1.08253 -2.04788 -0.87036 2.28242 3.12015 -0.03027 -0.00243 3.13033 -3.12148 0.02524 0.00112 -3.13535 -1.07368 1.08609 -3.12381 1.07874 -3.04468 -0.97139 3.09614 -1.02728 1.04601 0.00113 3.13942 -3.13161 0.00667 0.00150 -3.13793 3.13795 -0.00148 0.00151 3.13978 -3.13676 0.00151 -0.00282 -3.14109 3.13661 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001507 0.000359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.974426e-09 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 R26 1 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 10 11 11 12 12 13 13 14 14 15 10 10 8 26 9 8 9 19 7 9 16 17 11 12 10 18 20 13 21 14 22 15 23 15 24 25 1.8746 1.8553 1.4542 0.99 1.2673 1.461 1.3906 1.0255 1.5192 1.5431 1.1065 1.1051 1.4201 1.4197 1.5341 1.109 1.0969 1.4135 1.0972 1.4129 1.0971 1.414 1.0956 1.4144 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A39 A40 A41 A42 A43 8 8 8 9 7 7 7 9 9 16 6 6 11 3 3 3 5 5 10 4 4 5 1 1 1 2 2 8 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 9 16 17 16 17 17 11 12 12 5 10 18 10 18 18 5 6 6 2 8 20 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 108.8695 121.435 118.3207 119.8412 116.6947 111.0075 111.3232 105.608 105.5857 105.8822 120.7655 120.686 118.5395 112.7452 108.036 111.5818 109.7998 106.1646 108.4368 122.2535 121.2692 116.4741 110.6501 111.2883 105.6301 111.0501 106.8243 111.1789 120.8089 119.5189 119.6703 120.8041 119.4303 119.7649 120.099 119.844 120.0567 120.1289 119.8563 120.0147 119.6194 120.1847 120.1956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 26 26 26 9 9 9 19 19 19 8 8 19 19 9 9 16 16 17 17 7 7 16 16 17 17 6 6 12 12 6 6 11 11 3 3 3 5 5 5 18 18 18 7 7 21 21 7 7 22 22 11 11 23 23 12 12 24 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 10 18 3 10 18 3 10 18 4 6 4 6 11 12 11 12 11 12 4 5 4 5 4 5 13 21 13 21 14 22 14 22 1 2 20 1 2 20 1 2 20 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 78.555 -159.9255 -40.8162 -106.0291 133.4569 16.4357 66.67 -53.844 -170.8652 -3.1966 176.1582 -175.7866 3.5683 -88.181 90.7077 32.8626 -148.2487 150.5461 -30.5652 -174.1423 6.4961 62.0029 -117.3587 -49.8921 130.7462 178.7731 -1.733 -0.1391 179.3549 -178.8484 1.4447 0.0647 -179.6423 -61.5252 62.2209 -178.9815 61.8 -174.454 -55.6564 177.3894 -58.8646 59.9331 0.0641 179.875 -179.4291 0.3818 0.0848 -179.7908 179.7908 -0.0848 0.0872 179.8965 -179.7232 0.086 -0.161 -179.9702 179.7144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 237.01849999999985 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857317 0.000000 2.870197 2.935129 0.000000 5.103795 5.063615 3.877607 0.000000 3.100797 4.025357 2.341724 2.274798 0.000000 5.251198 6.391515 4.673451 2.414284 2.476956 0.000000 4.931625 6.605989 5.181527 3.549635 2.934123 1.501762 0.000000 2.717909 2.685521 1.421920 2.794470 1.474530 3.862527 4.354484 0.000000 4.413532 5.036018 3.498894 1.217807 1.403815 1.515450 2.520580 2.511417 0.000000 1.765940 1.765888 2.338316 3.889330 2.484181 4.790755 4.865632 1.543380 3.574856 0.000000 4.974914 7.103434 5.433636 4.671737 3.514633 2.519652 1.402277 4.916362 3.512532 5.363673 0.000000 5.185406 6.740896 5.908261 3.966076 3.636133 2.513320 1.403413 4.854623 3.193473 5.027724 2.428742 0.000000 5.266132 7.683136 6.341416 5.839947 4.545748 3.801909 2.423470 5.825281 4.702082 5.952100 1.398085 2.798231 0.000000 5.463679 7.349014 6.749894 5.293164 4.638819 3.797034 2.423810 5.772101 4.468475 5.650959 2.798938 1.396832 2.420673 0.000000 5.503152 7.798610 6.945545 6.101717 5.026109 4.302330 2.800582 6.206653 5.093802 6.084594 2.424600 2.424040 1.398086 1.399073 0.000000 5.672742 6.892499 4.751822 3.016498 2.884655 1.112218 2.173364 4.245778 2.153815 5.353390 2.643478 3.432525 4.032766 4.586485 4.827540 0.000000 6.213251 7.110545 5.565918 2.545706 3.391305 1.117261 2.156780 4.648399 2.143201 5.574941 3.309344 2.751600 4.484570 4.091177 4.799183 1.760081 0.000000 3.726647 2.881758 2.108045 2.373125 2.147819 4.115325 4.865688 1.123385 2.613364 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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|V|V|V|V -100.70842 -100.70453 -18.77999 -18.74833 -14.03316 -10.01697 -10.01545 -10.01382 -9.92760 -9.92103 -9.91496 -9.91462 -9.91457 -9.91299 -9.91294 -9.18941 -9.18552 -7.01535 -7.01151 -7.00138 -7.00032 -6.99732 -6.99654 -0.99218 -0.97482 -0.85770 -0.83996 -0.79925 -0.76095 -0.73109 -0.69142 -0.67548 -0.64622 -0.56905 -0.56234 -0.55123 -0.54502 -0.52131 -0.48031 -0.45989 -0.44707 -0.43465 -0.42816 -0.42130 -0.41073 -0.39675 -0.39428 -0.38802 -0.37642 -0.36191 -0.34403 -0.33307 -0.31597 -0.31154 -0.31061 -0.29013 -0.28315 -0.26757 -0.26181 -0.25591 -0.24370 -0.24108 -0.22686 -0.21405 -0.05216 -0.04945 -0.03257 -0.01436 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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 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 0.74383 1.22403 0.97405 1.01169 1.08773 0.90902 1.80164 1.78518 1.80164 0.22723 0.22862 0.22710 0.91147 0.70197 0.91300 0.89679 0.56242 0.89568 0.74384 1.22402 0.97414 1.01148 1.08882 0.90749 1.78401 1.80273 1.80169 0.22867 0.22715 0.22715 0.68748 0.92521 0.91341 0.51326 0.94239 0.89278 1.13229 0.85951 0.94374 0.89263 1.25375 1.16885 1.04434 0.44251 0.39004 0.25761 1.13242 0.85927 0.97041 0.83094 1.23355 1.13782 1.04629 0.38792 0.27798 0.34965 1.15919 0.83110 0.82474 0.70769 0.98233 0.99367 1.13359 0.16097 0.12877 0.44852 1.17418 0.81410 0.71919 0.73097 0.86848 0.92575 0.92255 0.10937 0.17832 0.22871 1.17436 0.81400 0.75616 0.36608 0.81593 0.87460 0.91144 0.11030 -0.08736 -0.21602 1.17447 0.81418 0.74877 0.51205 0.77257 0.94441 0.80481 0.10380 0.18993 0.01336 1.17453 0.81407 0.79531 0.23989 0.89368 0.83866 0.76539 0.04704 0.06622 0.13793 1.17446 0.81385 0.72737 0.85599 0.82213 0.81134 0.94391 0.16365 0.12767 0.23585 1.17436 0.81405 0.75160 0.53640 0.82352 0.88835 0.92052 0.21436 0.09954 0.21992 1.17435 0.81403 0.75201 0.54418 0.81868 0.90355 0.90965 0.17198 0.19124 0.11559 1.17439 0.81412 0.75686 0.51007 0.80808 0.89756 0.91364 0.15466 0.15035 0.04193 1.17439 0.81412 0.75737 0.51061 0.81018 0.88240 0.92664 0.17128 0.01793 0.15335 1.17439 0.81415 0.75583 0.52353 0.81993 0.89741 0.90354 0.20984 0.12815 0.01620 0.50548 0.25592 0.50092 0.25134 0.49848 0.21178 0.48549 0.17076 0.49902 0.16296 0.52012 0.23403 0.51822 0.23177 0.51881 0.24752 0.51858 0.24813 0.51858 0.24473 0.48588 0.15141 -2.8351 -0.1650 -1.7449 3.3331 -106.7290 -110.5107 -91.9807 7.8811 -6.4809 -0.8564 -3.6556 -7.4372 11.0928 7.8811 -6.4809 -0.8564 -141.5981 5.0763 -59.8980 -72.2825 25.6243 -23.4619 -43.8292 19.3326 -26.2443 -5.3546 -4356.7515 -1339.2842 -743.5155 247.8101 -477.8404 63.6692 146.7633 -386.8592 143.1148 -877.1491 -784.6963 -329.8804 33.1903 -116.9719 48.9443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067407 0.000000 3.124342 3.115195 0.000000 5.344579 5.254980 3.722082 0.000000 3.164294 4.109747 2.427337 2.328270 0.000000 5.350949 6.522370 4.669856 2.453008 2.495666 0.000000 4.935607 6.789668 5.015966 3.775475 2.851547 1.519179 0.000000 2.820554 2.799984 1.454209 2.835008 1.460960 3.868609 4.305099 0.000000 4.531737 5.149219 3.411651 1.267270 1.390643 1.543111 2.606790 2.487459 0.000000 1.874573 1.855260 2.418575 4.070004 2.450741 4.845070 4.969019 1.534070 3.628892 0.000000 5.055095 7.223586 5.066884 4.633330 3.409564 2.555699 1.420076 4.741459 3.452444 5.450717 0.000000 5.009050 7.024671 5.820767 4.590593 3.545984 2.554369 1.419699 4.903989 3.472511 5.180954 2.441021 0.000000 5.246546 7.832961 5.896088 5.937534 4.412124 3.857409 2.463875 5.639278 4.706910 6.065860 1.413482 2.822505 0.000000 5.203373 7.650617 6.556907 5.904001 4.518885 3.855893 2.462998 5.777402 4.721539 5.825196 2.821926 1.412916 2.444784 0.000000 5.319538 8.034951 6.592496 6.480975 4.888610 4.368946 2.849926 6.106253 5.233076 6.239539 2.449888 2.450148 1.413996 1.414437 0.000000 6.094508 7.183916 4.961382 2.732819 3.155938 1.106507 2.176578 4.419246 2.127052 5.594941 2.723966 3.416723 4.112933 4.601056 4.882343 0.000000 6.038412 7.005446 5.497692 2.657039 3.234784 1.105094 2.179469 4.514027 2.125742 5.373820 3.427124 2.717505 4.610584 4.108949 4.885640 1.764895 0.000000 3.796068 2.954570 2.128595 2.343375 2.065508 4.048984 4.810831 1.108971 2.518501 2.158529 5.430786 5.412844 6.463537 6.448874 6.918790 4.548937 4.501330 0.000000 2.774661 4.508495 2.820154 3.237817 1.025500 2.636035 2.407287 2.146527 2.098759 2.728993 2.732736 3.024216 3.531668 3.762593 3.980333 3.327585 3.481564 2.989750 0.000000 2.413552 2.413139 3.384319 4.062626 2.689070 4.750559 4.878559 2.184596 3.643337 1.096908 5.601329 4.840088 6.204371 5.526585 6.172766 5.641488 5.074875 2.505610 2.983362 0.000000 5.419374 7.360604 4.832248 4.543247 3.547191 2.760344 2.180799 4.759605 3.499988 5.700397 1.097209 3.436955 2.176512 3.919090 3.441500 2.528061 3.751668 5.404773 3.038167 6.010242 0.000000 5.338123 7.004435 6.157163 4.462230 3.773574 2.756618 2.179370 5.039674 3.531830 5.228390 3.436285 1.097052 3.919543 2.176895 3.442253 3.736206 2.511708 5.368134 3.491376 4.682351 4.345179 0.000000 5.726223 8.385906 6.275899 6.709281 5.140351 4.731454 3.453012 6.252561 5.508230 6.705261 2.177024 3.918052 1.095561 3.439197 2.179773 4.816928 5.559134 7.134174 4.248855 6.974887 2.501816 5.015089 0.000000 5.656013 8.081568 7.350191 6.657175 5.303250 4.729849 3.452315 6.473450 5.531096 6.314959 3.917530 2.176694 3.438897 1.095618 2.179766 5.547204 4.809719 7.111191 4.588219 5.875253 5.014687 2.502969 4.346695 0.000000 5.843318 8.717425 7.404636 7.549478 5.855514 5.464382 3.945373 6.987532 6.294810 6.981314 3.443303 3.443453 2.181052 2.181565 1.095447 5.958181 5.961453 7.855228 4.902345 6.923328 4.346416 4.347285 2.513495 2.513449 0.000000 4.092924 3.833720 0.990037 3.472163 2.768428 4.648064 5.214126 2.006527 3.389518 3.260696 5.242309 6.186835 6.218268 7.034563 7.050820 4.739413 5.474083 2.289384 3.307399 4.129789 4.830575 6.519320 6.564000 7.894865 7.918672 0.000000 0.7048151 0.2702395 0.2227525 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6450 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.78206674726 -1511.74973439597 0.032332351287 -1511.94414969965 -0.194415303682 -1511.96878001821 -0.024630318560 -1512.04387811021 -0.075098091998 -1512.04585000552 -0.001971895310 -1512.04600338108 -0.000153375562 -1512.04602853227 -0.000025151192 -1512.04611487063 -0.000086338353 -1512.04611402799 0.000000842639 -1512.04611527983 -0.000001251843 -1512.04611542305 -0.000000143219 -1512.04611550042 -0.000000077368 -1512.04611550624 -0.000000005824 -1512.04611550631 -0.000000000067 -1512.04611550634 -0.000000000034 -1512.04611551 16 1.507447951911e+03 -5.966392933853e+03 1.747983468294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11541058e+00 -6.49029859e-02 -6.86494270e-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 25 26 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.022657967 -0.040877503 -0.010910928 0.041716332 0.003789874 0.022498956 0.018713581 -0.010499671 -0.015363778 0.026252625 0.061830219 0.026067712 -0.001303760 0.010218188 0.006589845 -0.010359113 0.015595907 -0.010131541 0.002855329 0.005046433 -0.007263724 -0.013832501 0.004215113 -0.003895046 -0.009662454 -0.052020546 -0.018516335 -0.020776066 0.036999564 0.008169800 0.000504763 -0.001912508 -0.002657737 0.000369335 0.002891712 0.004097318 -0.002524751 -0.010002753 -0.006622549 -0.003203595 0.000872235 0.010701977 -0.006043171 -0.008405247 0.002969045 0.001290492 -0.003561581 0.002805810 0.007347422 -0.005558730 0.001496918 -0.012352077 -0.008431368 0.002069606 -0.000831124 -0.000915405 0.001326366 0.006640036 -0.001943665 -0.010684077 0.002071942 0.001114991 -0.005677958 0.001212736 0.004260828 0.002331522 -0.001160964 -0.003398786 -0.002423124 -0.001691956 -0.000064109 0.003902362 -0.002750218 -0.003510931 0.001435750 0.000175122 0.004267738 -0.002316188 0.061830219 0.014957830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1512.06752567160 -1512.06753493451 -0.000009262901 -1512.06753489601 0.000000038497 -1512.06753498787 -0.000000091860 -1512.06753500099 -0.000000013117 -1512.06753500555 -0.000000004562 -1512.06753500584 -0.000000000296 -1512.06753500584 0.000000000004 -1512.06753500584 0.000000000002 -1512.06753501 9 1.506622412043e+03 -5.923267889762e+03 1.726784832743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V -100.711845 -100.710610 -18.784157 -18.751697 -14.045237 -10.027303 -10.022613 -10.021374 -9.935483 -9.927798 -9.922920 -9.922748 -9.922611 -9.922434 -9.921581 -9.190491 -9.189323 -7.016638 -7.015690 -7.002901 -7.001767 -7.001494 -7.000552 -0.976011 -0.956939 -0.861678 -0.819571 -0.795585 -0.752038 -0.730013 -0.690657 -0.684156 -0.650522 -0.576189 -0.562915 -0.559090 -0.546812 -0.520363 -0.480204 -0.463306 -0.440045 -0.435397 -0.427080 -0.417940 -0.405862 -0.392794 -0.390760 -0.386958 -0.379653 -0.361706 -0.338904 -0.336753 -0.319770 -0.315052 -0.309630 -0.289898 -0.281749 -0.269406 -0.267969 -0.260728 -0.246146 -0.243813 -0.236801 -0.216716 -0.066734 -0.057027 -0.056180 -0.042251 -0.027180 0.032019 0.071659 0.072962 0.084093 0.094483 0.100798 0.109470 0.119079 0.124728 0.134409 0.137217 0.144947 0.151274 0.156422 0.156972 0.169036 0.187911 0.206840 0.220589 0.225458 0.242287 0.258171 0.268379 0.272678 0.277173 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15.955672 15.956270 21.398339 21.398277 20.479155 20.478726 20.497052 20.498714 20.497394 20.498664 2.330267 2.580547 2.216258 2.356671 1.504056 3.149035 1.569410 1.605775 2.040428 1.715642 2.010661 1.438041 1.621541 1.457462 1.554867 1.057739 1.518699 1.408107 1.434095 1.464464 1.461154 1.699068 1.346596 1.845104 1.274294 1.570012 2.157542 1.359964 1.207224 1.504828 1.651350 1.822219 2.285465 2.312450 2.422658 2.413143 2.302029 1.474936 1.253550 2.106259 2.181284 2.632199 1.441941 1.501437 2.210181 2.532778 1.497274 1.550961 1.422990 1.313408 1.287717 1.536111 1.713788 1.153977 1.203279 1.683515 1.354051 1.509015 1.395678 1.466379 1.745509 1.516785 2.061977 0.935991 1.839626 1.351093 1.202059 1.288333 1.430155 1.300289 1.573394 1.367201 1.475423 1.821476 1.773580 1.796001 1.514491 2.100252 1.576573 1.971195 1.970767 1.999218 1.769346 1.935105 1.868551 1.877613 2.044044 1.821058 2.222691 2.496328 2.058518 2.463392 2.789292 2.084270 2.277115 2.152015 2.913972 2.658300 2.487643 2.723823 2.473588 2.482047 2.736754 2.053849 2.746207 2.425787 2.584057 2.847785 3.004189 2.849327 2.948787 2.827015 2.728456 2.658489 2.681708 2.748278 3.053738 2.843557 2.882525 2.949970 2.943319 3.006985 3.014838 3.549478 3.117752 2.789131 3.052674 3.186426 2.964639 2.751259 2.654498 2.630777 2.676915 2.946040 2.958573 2.787927 2.675102 3.053359 3.557617 2.934707 4.905485 5.078373 16.524550 16.545701 16.519232 16.527396 16.546858 16.553077 34.770304 34.778437 57.408905 57.403862 57.405886 57.406868 57.406545 57.382006 57.401163 57.395398 57.384183 57.381630 80.074886 105.851302 105.845518 561.706882 561.788084 1.506622412043D+03 PT3088S 2017-11-28T02:22:37.000+01:00 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 25 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H 0.096916 0.104292 -0.385266 -0.226264 -0.370579 -0.671634 0.480522 -0.078351 0.227269 -0.676200 -0.442613 -0.395248 -0.221658 -0.218279 -0.242960 0.238601 0.247738 0.289739 0.343755 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 0.74385 1.22400 0.97446 1.01170 1.08959 0.91974 1.79779 1.78564 1.80348 0.22785 0.22898 0.22730 0.85828 0.70228 0.93223 0.85790 0.62000 0.97042 0.74385 1.22400 0.97453 1.01142 1.09194 0.91621 1.78177 1.80240 1.80277 0.22926 0.22737 0.22732 0.65333 0.91865 0.92386 0.52935 0.94648 0.94922 1.13237 0.85944 0.94925 0.90696 1.29364 1.14072 1.00419 0.48091 0.38384 0.23619 1.13252 0.85920 0.97245 0.86239 1.20603 1.11659 1.05529 0.36806 0.31190 0.38835 1.15918 0.83110 0.82696 0.70241 0.96513 0.99849 1.15024 0.13260 0.13299 0.45550 1.17421 0.81412 0.72159 0.72171 0.85036 0.91111 0.94189 0.08366 0.16908 0.26092 1.17439 0.81398 0.75298 0.40558 0.81397 0.86985 0.90049 0.11582 -0.08390 -0.17219 1.17443 0.81418 0.74575 0.51338 0.80216 0.93099 0.80151 0.11385 0.15357 -0.00034 1.17461 0.81412 0.79591 0.26143 0.90761 0.82713 0.72591 0.04011 0.04778 0.16950 1.17465 0.81382 0.72833 0.89526 0.74714 0.77951 0.96024 0.13279 0.15519 0.19869 1.17440 0.81406 0.75182 0.54864 0.81254 0.88352 0.91442 0.21289 0.07226 0.20299 1.17440 0.81406 0.75280 0.54865 0.80726 0.89842 0.90213 0.17927 0.17808 0.12936 1.17442 0.81415 0.75682 0.52205 0.79846 0.89483 0.90813 0.15670 0.12931 0.06420 1.17442 0.81415 0.75686 0.52272 0.80385 0.87837 0.91936 0.18926 0.02005 0.13843 1.17443 0.81417 0.75597 0.53923 0.80933 0.89809 0.89345 0.20781 0.13272 0.00939 0.50566 0.24082 0.50590 0.23782 0.50291 0.21540 0.48122 0.15965 0.50583 0.16049 0.51530 0.24341 0.51541 0.24640 0.51529 0.25214 0.51538 0.25354 0.51515 0.25115 0.48481 0.15028 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 25 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H 0.024496 0.046270 -0.387500 -0.272773 -0.354587 -0.648654 0.409021 -0.049491 0.235885 -0.585602 -0.387539 -0.384430 -0.219078 -0.217478 -0.234591 0.253517 0.256285 0.281683 0.359125 0.333684 0.241290 0.238195 0.232572 0.231083 0.233699 0.364915 0.00000 -1.40152254e+00 -1.05715649e-02 -1.52692636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5623 -0.0269 -0.3881 3.5835 -107.3175 -111.6092 -93.6156 6.2759 -4.6740 4.6373 -3.1367 -7.4284 10.5651 6.2759 -4.6740 4.6373 -145.4989 0.3202 -68.2240 -86.6054 15.7728 -21.6168 -45.8436 16.5546 -11.1824 3.6348 -4409.2966 -1347.0862 -837.7417 183.3026 -511.0043 7.7184 253.2256 -423.8696 217.0150 -912.8070 -811.5526 -361.5854 72.5789 -107.4448 30.6548 0 -1512.067535 3.702E-9 6.363E-6 -2.3320862,-5.5228287,7.8549149,4.6659724,-3.4750084,3.4477138 C01 [X(C10H11Cl2N1O2)] -1.4015225 -0.0105716 -0.1526926 @ 0.000005290 0.000009826 0.000000011 0.000015155 -0.000004012 0.000004906 -0.000007812 0.000000116 0.000001976 -0.000003561 -0.000005420 0.000003228 -0.000007319 -0.000001124 0.000003817 -0.000001283 -0.000014032 0.000013490 0.000002747 0.000008405 -0.000009962 0.000016616 -0.000003861 -0.000002149 0.000007431 0.000007798 -0.000001261 -0.000031821 -0.000017681 -0.000002722 0.000000975 0.000003452 0.000000163 -0.000001440 -0.000001481 0.000003955 -0.000001969 -0.000000545 -0.000000521 -0.000000252 0.000003743 -0.000000935 -0.000001660 0.000001275 -0.000004378 0.000003525 0.000004911 -0.000003044 0.000003253 0.000003662 -0.000003605 -0.000001448 -0.000001628 0.000001548 0.000000201 -0.000001060 -0.000000179 0.000002058 -0.000000136 0.000000000 0.000000387 0.000002434 -0.000001010 0.000000307 0.000001475 -0.000001299 -0.000000860 0.000002628 -0.000002284 -0.000001941 0.000001535 -0.000001903 -0.000001832 0.000001932 -0.000002546 0.000005252 -0.000002213 0.000004704 237.01849999999985 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000219435 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15614.inp" -scrdir="/scratch/" chk=000219435-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 000219435 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000096 0.000034 0.101607 0.033599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.7931451064 188 428 188 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 26 26 26 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 0 0 237.01849999999985 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067406 0.000000 3.124342 3.115195 0.000000 5.344579 5.254980 3.722082 0.000000 3.164294 4.109747 2.427337 2.328271 0.000000 5.350950 6.522370 4.669857 2.453008 2.495667 0.000000 4.935607 6.789667 5.015966 3.775474 2.851547 1.519179 0.000000 2.820553 2.799984 1.454210 2.835008 1.460959 3.868609 4.305098 0.000000 4.531736 5.149219 3.411651 1.267270 1.390643 1.543112 2.606789 2.487459 0.000000 1.874573 1.855260 2.418575 4.070003 2.450740 4.845071 4.969019 1.534069 3.628891 0.000000 5.055095 7.223586 5.066884 4.633329 3.409564 2.555699 1.420076 4.741458 3.452443 5.450717 0.000000 5.009050 7.024670 5.820767 4.590593 3.545984 2.554369 1.419699 4.903989 3.472511 5.180953 2.441021 0.000000 5.246546 7.832960 5.896087 5.937533 4.412124 3.857409 2.463875 5.639277 4.706910 6.065860 1.413483 2.822504 0.000000 5.203373 7.650617 6.556907 5.904001 4.518885 3.855893 2.462998 5.777402 4.721539 5.825196 2.821926 1.412917 2.444783 0.000000 5.319538 8.034951 6.592496 6.480974 4.888610 4.368946 2.849926 6.106253 5.233076 6.239540 2.449889 2.450148 1.413995 1.414437 0.000000 6.094508 7.183916 4.961382 2.732819 3.155938 1.106507 2.176578 4.419246 2.127053 5.594940 2.723965 3.416723 4.112932 4.601056 4.882343 0.000000 6.038412 7.005446 5.497692 2.657039 3.234785 1.105094 2.179469 4.514027 2.125742 5.373819 3.427124 2.717504 4.610583 4.108949 4.885640 1.764895 0.000000 3.796067 2.954570 2.128595 2.343376 2.065507 4.048985 4.810831 1.108971 2.518501 2.158529 5.430786 5.412844 6.463536 6.448874 6.918790 4.548937 4.501330 0.000000 2.774661 4.508494 2.820154 3.237816 1.025499 2.636035 2.407287 2.146527 2.098759 2.728993 2.732736 3.024216 3.531668 3.762593 3.980334 3.327585 3.481564 2.989749 0.000000 2.413553 2.413139 3.384319 4.062626 2.689069 4.750560 4.878559 2.184595 3.643337 1.096908 5.601329 4.840088 6.204370 5.526586 6.172767 5.641488 5.074875 2.505609 2.983362 0.000000 5.419374 7.360603 4.832248 4.543247 3.547191 2.760345 2.180799 4.759605 3.499989 5.700396 1.097209 3.436955 2.176512 3.919090 3.441499 2.528061 3.751669 5.404773 3.038167 6.010242 0.000000 5.338123 7.004434 6.157164 4.462230 3.773575 2.756619 2.179370 5.039674 3.531830 5.228390 3.436286 1.097053 3.919544 2.176896 3.442254 3.736206 2.511707 5.368134 3.491376 4.682351 4.345179 0.000000 5.726223 8.385905 6.275899 6.709281 5.140351 4.731454 3.453012 6.252560 5.508230 6.705261 2.177024 3.918052 1.095561 3.439197 2.179773 4.816927 5.559134 7.134174 4.248855 6.974887 2.501815 5.015090 0.000000 5.656013 8.081567 7.350192 6.657174 5.303250 4.729849 3.452315 6.473449 5.531096 6.314959 3.917530 2.176695 3.438896 1.095618 2.179766 5.547203 4.809719 7.111191 4.588219 5.875253 5.014687 2.502969 4.346695 0.000000 5.843318 8.717425 7.404636 7.549478 5.855514 5.464382 3.945373 6.987532 6.294810 6.981315 3.443304 3.443453 2.181052 2.181565 1.095447 5.958181 5.961453 7.855228 4.902346 6.923328 4.346417 4.347286 2.513496 2.513449 0.000000 4.092924 3.833720 0.990036 3.472164 2.768428 4.648064 5.214125 2.006528 3.389518 3.260696 5.242309 6.186835 6.218267 7.034563 7.050820 4.739412 5.474084 2.289384 3.307399 4.129788 4.830575 6.519320 6.563999 7.894865 7.918672 0.000000 C10H11Cl2NO2 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 0 0 237.01849999999985 AuxInfo=1/0/N:15,13,14,11,12,6,7,9,10,8,1,2,5,4,3/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,14.1/rA:26ClClOO1NCC3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s3s5;s4s5s6;s1s2s8;s7;s7;s11;s12;s13s14;s6;s6;s8;s5;s10;s11;s12;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7048151 0.2702395 0.2227525 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= 7260 NPrTT= 35857 LenC2= 6450 LenP2D= 20822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.14D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.80964969278 -1511.17173601938 0.637913673392 -1511.82080594109 -0.649069921702 -1511.99404170792 -0.173235766836 -1512.04419670729 -0.050154999373 -1512.06533228564 -0.021135578348 -1512.06710814686 -0.001775861219 -1512.06734068739 -0.000232540533 -1512.06737105678 -0.000030369381 -1512.06737538932 -0.000004332548 -1512.06747354289 -0.000098153563 -1512.06747023063 0.000003312252 -1512.06747427153 -0.000004040896 -1512.06747426517 0.000000006361 -1512.06747433825 -0.000000073078 -1512.06747434740 -0.000000009152 -1512.06747434778 -0.000000000377 -1512.06747434781 -0.000000000037 -1512.06747434782 -0.000000000006 -1512.06747435 19 1.506622653262e+03 -5.923268368414e+03 1.726785095697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207668. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 2.32D+02 6.35D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 5.40D+01 1.28D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 1.85D-01 4.43D-02. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 1.67D-04 1.65D-03. 60 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 4.20D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 3.02D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 7.95D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.178 -22.996 146.272 2.284 -3.735 114.547 213.523 -60.873 288.555 7.828 -16.989 225.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.900S 2017-11-28T02:28:18.000+01:00 -100.71183 -100.71060 -18.78415 -18.75169 -14.04524 -10.02730 -10.02262 -10.02137 -9.93548 -9.92780 -9.92292 -9.92275 -9.92261 -9.92243 -9.92158 -9.19048 -9.18932 -7.01663 -7.01568 -7.00289 -7.00175 -7.00149 -7.00055 -0.97601 -0.95694 -0.86168 -0.81957 -0.79558 -0.75203 -0.73001 -0.69066 -0.68416 -0.65052 -0.57619 -0.56291 -0.55909 -0.54681 -0.52036 -0.48019 -0.46331 -0.44005 -0.43540 -0.42708 -0.41794 -0.40586 -0.39280 -0.39076 -0.38696 -0.37965 -0.36171 -0.33891 -0.33675 -0.31977 -0.31505 -0.30963 -0.28989 -0.28174 -0.26940 -0.26796 -0.26072 -0.24615 -0.24382 -0.23681 -0.21671 -0.06673 -0.05703 -0.05618 -0.04225 -0.02717 0.03202 0.07166 0.07297 0.08410 0.09449 0.10080 0.10946 0.11908 0.12474 0.13441 0.13722 0.14496 0.15126 0.15642 0.15697 0.16903 0.18793 0.20680 0.22059 0.22546 0.24232 0.25816 0.26838 0.27270 0.27714 0.28581 0.30252 0.30594 0.32059 0.32217 0.32792 0.34271 0.34627 0.35384 0.35697 0.36148 0.36860 0.38397 0.38817 0.39878 0.40889 0.41870 0.42346 0.44437 0.46326 0.47013 0.49467 0.51296 0.51820 0.54028 0.57432 0.58032 0.59799 0.60300 0.61450 0.62136 0.63098 0.64692 0.65798 0.68137 0.69304 0.70247 0.70927 0.72251 0.73439 0.75758 0.77237 0.80229 0.81951 0.84180 0.84866 0.85836 0.88167 0.90033 0.90406 0.90640 0.91467 0.96355 0.97807 0.98697 1.01431 1.04745 1.04976 1.09279 1.09854 1.14059 1.14938 1.17156 1.22877 1.24295 1.29272 1.36333 1.41167 1.47740 1.64318 1.66232 5.87143 5.88413 5.88652 5.89799 5.91144 5.91598 8.62906 8.70349 22.29080 22.42045 22.43153 22.52552 22.53627 22.55411 22.61662 22.65292 22.65503 22.75975 31.47367 41.47577 41.53450 217.50629 217.58137 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 25 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H 0.024487 0.046247 -0.387585 -0.272788 -0.354551 -0.648815 0.409039 -0.049231 0.235871 -0.585711 -0.387606 -0.384293 -0.219085 -0.217411 -0.234617 0.253555 0.256339 0.281665 0.359092 0.333707 0.241285 0.238145 0.232559 0.231072 0.233718 0.364912 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 N C C C C C C C C C C 0.024487 0.046247 -0.022672 -0.272788 0.004541 -0.138921 0.409039 0.232434 0.235871 -0.252004 -0.146321 -0.146148 0.013474 0.013662 -0.000900 0.00000 1.40053834e+00 -1.35046607e-01 -9.10406469e-02 1.43178260e+02 -2.29955944e+01 1.46271794e+02 2.28393289e+00 -3.73522756e+00 1.14547493e+02 -8.2119 -4.4240 -0.0021 -0.0008 0.0022 3.9704 8.3831 21.4743 35.1846 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 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|A|A|A|A|A|A 5.1100 21.3666 35.1748 35.8168 58.5529 79.6283 146.2023 188.2988 199.3380 213.0137 271.7846 276.2775 312.0257 318.4361 376.9385 402.7818 441.4128 497.3798 548.0978 572.6356 600.3209 617.0308 641.6273 681.0587 698.4701 706.3038 721.2536 763.0439 830.4554 857.4040 896.3368 916.4312 927.3022 966.8609 979.9679 989.8736 998.7505 1023.6498 1027.5131 1082.1995 1095.2268 1172.9370 1177.5138 1182.8734 1189.5787 1201.8782 1206.6198 1219.2859 1264.0970 1288.3769 1324.1106 1327.6733 1380.7687 1391.6704 1439.9194 1442.8696 1462.6219 1484.6581 1591.6437 1605.0183 1615.4643 3006.0963 3010.9238 3061.8816 3120.3981 3121.4904 3136.7958 3137.6346 3149.8132 3167.4960 3498.2022 3580.1584 6.1173 4.0904 8.8633 7.9018 6.4110 6.5546 6.8868 6.9724 10.9396 9.2097 2.4866 1.7265 3.7704 2.6043 6.6147 2.8187 4.1778 3.6255 6.2250 4.1352 5.4361 6.3613 3.4661 2.8775 1.6984 1.7435 6.9464 1.9982 3.7970 1.2491 4.2136 2.0434 1.5090 3.5367 1.3886 6.2908 1.3166 4.2160 2.2548 1.5981 4.6246 1.1122 1.1073 1.0659 1.1218 1.7583 1.2256 2.2881 1.2152 1.5742 1.5215 1.2721 8.1758 1.3668 2.0256 1.2154 1.6880 2.3248 6.0131 7.5375 6.4044 1.0615 1.0837 1.0990 1.0881 1.0874 1.0890 1.0906 1.0958 1.1015 1.0777 1.0667 0.0001 0.0011 0.0065 0.0060 0.0130 0.0245 0.0867 0.1457 0.2561 0.2462 0.1082 0.0776 0.2163 0.1556 0.5537 0.2694 0.4796 0.5284 1.1018 0.7989 1.1543 1.4269 0.8407 0.7864 0.4882 0.5125 2.1291 0.6855 1.5429 0.5410 1.9945 1.0111 0.7645 1.9480 0.7857 3.6317 0.7738 2.6029 1.4026 1.1027 3.2684 0.9015 0.9046 0.8787 0.9353 1.4965 1.0513 2.0042 1.1441 1.5396 1.5717 1.3212 9.1838 1.5596 2.4745 1.4908 2.1276 3.0192 8.9751 11.4402 9.8475 5.6515 5.7886 6.0706 6.2420 6.2424 6.3133 6.3258 6.4052 6.5113 7.7702 8.0556 0.0190 1.3109 4.6423 7.0704 0.5679 0.0658 1.7976 0.8239 0.4556 3.1330 73.0927 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