Gaussian 09 GINC-KIMIK2035 CBGUSER 000152941 EM64L-G09RevD.01 30-Aug-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 281.07259999999985 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9579.inp" -scrdir="/scratch/" chk=000152941.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 000152941 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 17 19 11 5 6 11 7 9 20 8 10 21 12 22 23 13 24 25 26 27 28 29 30 31 14 32 33 34 35 36 37 15 16 17 38 18 39 19 19 40 1.7291 1.7287 1.2306 1.4443 1.4664 1.4046 1.5341 1.5251 1.0936 1.5341 1.5251 1.0926 1.5233 1.0972 1.0939 1.5233 1.095 1.0974 1.0959 1.0942 1.0954 1.0951 1.0945 1.0962 1.4715 1.0939 1.0951 1.0946 1.0945 1.0949 1.0939 1.3864 1.3863 1.3947 1.0876 1.3948 1.0864 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 12 12 22 6 6 6 13 13 24 5 5 5 26 26 27 6 6 6 29 29 30 3 3 4 7 7 7 32 32 33 8 8 8 35 35 36 11 11 15 14 14 17 14 14 18 1 1 15 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 11 11 7 9 20 9 20 20 8 10 21 10 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 14 14 32 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 15 19 19 19 40 40 17 18 18 116.0846 119.7783 124.137 111.2625 109.7598 110.5908 110.821 107.2473 107.0495 111.37 109.7052 110.0911 110.8213 107.7049 107.0355 112.7027 109.0997 112.5994 108.4651 107.5926 106.0995 112.699 112.477 108.7911 107.8196 108.5427 106.249 111.1098 113.0646 110.8587 107.6066 106.7563 107.1448 111.036 113.0927 110.7221 107.3226 106.7024 107.6745 124.989 116.2579 118.7484 111.7376 109.8802 111.1922 107.3393 108.6814 107.8565 111.1923 109.8674 111.7403 107.859 108.7011 107.3268 119.3986 119.3685 121.2328 119.3852 120.0546 120.5601 119.3802 121.0299 119.5898 117.8346 122.1669 119.9985 120.0041 119.0123 120.9836 122.1629 117.8379 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 10 10 10 21 21 21 4 4 4 8 8 8 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 4 4 11 11 16 16 11 11 15 15 14 14 38 38 14 14 39 39 1 1 15 15 16 16 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 20 7 9 20 8 10 21 8 10 21 3 14 3 14 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 13 24 25 13 24 25 13 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 1 19 1 19 19 40 19 40 2 18 2 18 2 17 2 17 -119.2889 117.6821 -0.207 60.6615 -62.3675 179.7434 -60.6909 62.3735 179.9126 119.361 -117.5746 -0.0355 -0.0092 179.1742 179.9371 -0.8795 177.5616 57.0177 -60.4988 -60.02 179.4361 61.9196 56.5002 -64.0437 178.4398 -46.7911 74.3266 -165.3342 -170.08 -48.9624 71.3768 73.2778 -165.6046 -45.2654 -177.5677 60.2882 -57.1404 60.0087 -62.1354 -179.564 -56.7619 -178.906 63.6654 166.878 -72.4061 48.5373 -69.7345 50.9815 171.9249 47.4475 168.1634 -70.8931 68.3371 -172.6274 -53.2923 -170.7559 -51.7204 67.6147 -56.3889 62.6466 -178.0183 52.8829 172.213 -68.7738 177.6158 -63.0542 55.959 -67.6868 51.6432 170.6564 89.263 -90.7556 -89.991 89.9904 179.9801 0.0508 -0.0009 -179.9302 -179.9913 -0.0489 -0.0102 179.9322 179.9514 0.0137 -0.1196 179.9427 0.0086 -179.9948 -179.9346 0.0619 -0.0795 -179.9502 179.8555 -0.0152 -179.8723 0.004 0.1313 -179.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 11878 LenP2D= 37351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.67D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00153 0.00268 0.00334 0.00419 0.00442 0.00454 0.00992 0.01316 0.01419 0.02088 0.02156 0.02158 0.02159 0.02162 0.02196 0.02231 0.02251 0.02271 0.02990 0.03488 0.03580 0.04048 0.04427 0.04779 0.04861 0.04892 0.04968 0.05150 0.05443 0.05461 0.05499 0.05566 0.05604 0.05624 0.05696 0.05750 0.06336 0.06408 0.08309 0.08479 0.12229 0.12320 0.15316 0.15344 0.15943 0.15974 0.16000 0.16001 0.16002 0.16010 0.16012 0.16017 0.16025 0.16051 0.16068 0.16152 0.16216 0.17640 0.17917 0.19220 0.19965 0.21037 0.21777 0.21940 0.23117 0.23361 0.24465 0.24651 0.24981 0.25004 0.25169 0.26504 0.29212 0.29605 0.29813 0.30064 0.30192 0.31437 0.32647 0.32967 0.34006 0.34043 0.34122 0.34146 0.34202 0.34228 0.34237 0.34244 0.34253 0.34286 0.34294 0.34317 0.34334 0.34361 0.34380 0.34485 0.34818 0.34871 0.35147 0.35229 0.35242 0.35882 0.37474 0.38644 0.42520 0.43366 0.46328 0.46831 0.47872 0.48492 0.49640 0.57340 0.88587 RFO step: Lambda=-1.79350405D-07. 1 2 3 0.00145963 0.00000114 0.00000000 0.00000080 0.00000003 0.00000003 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.42755 3.41889 2.41423 2.84761 2.83462 2.62572 2.93927 2.92243 2.09260 2.93990 2.92556 2.08487 2.91794 2.09246 2.08451 2.91892 2.09410 2.09358 2.08826 2.08182 2.08669 2.08634 2.08809 2.08632 2.86743 2.08763 2.08843 2.09364 2.09100 2.08773 2.08775 2.67634 2.67894 2.66217 2.06721 2.66162 2.06699 2.66575 2.66834 2.06690 2.04819 2.07389 2.15512 1.95860 1.93459 1.83366 1.97985 1.87108 1.87690 1.94720 1.94254 1.85631 1.96556 1.87781 1.86799 1.96988 1.89112 1.89775 1.90496 1.93078 1.86609 1.97629 1.91735 1.89320 1.91023 1.90720 1.85559 1.93072 1.93142 1.92287 1.89819 1.88219 1.89735 1.91902 1.95364 1.93338 1.88011 1.88427 1.89125 2.14232 2.05300 2.08762 1.95204 1.92772 1.94826 1.87308 1.88231 1.87704 1.94048 1.93094 1.95478 1.87736 1.88245 1.87462 2.13878 2.05895 2.07783 2.09882 2.10908 2.07492 2.10540 2.07797 2.09960 2.06532 2.11716 2.10071 2.09311 2.10844 2.08158 2.11865 2.07454 2.08997 -1.86940 2.18026 0.15789 1.15900 -1.07452 -3.09688 -1.16812 1.04362 3.07225 2.09238 -1.97906 0.04957 -0.12781 2.98949 2.89321 -0.27267 2.92961 0.81788 -1.20436 -1.14425 3.02721 1.00496 0.92500 -1.18672 3.07421 -0.93879 1.16618 -3.01825 3.12248 -1.05575 1.04302 1.05658 -3.12164 -1.02288 -2.87216 1.26948 -0.75200 1.21189 -0.92966 -2.95114 -0.84241 -2.98396 1.27774 3.05768 -1.13651 0.97642 -1.02386 1.06513 -3.10512 1.03623 3.12522 -1.04503 1.14664 -3.05162 -0.96417 -3.03271 -0.94778 1.13966 -0.98411 1.10082 -3.09492 1.00291 3.08781 -1.10452 -3.13478 -1.04989 1.04097 -1.10936 0.97554 3.06640 2.23337 -0.77442 -0.88516 2.39023 -3.02705 0.08503 -0.02065 3.09143 3.04805 -0.07154 0.03545 -3.08413 3.13313 -0.00573 0.02047 -3.11838 -0.02377 3.12861 3.09554 -0.03526 0.01233 -3.12106 -3.13208 0.01772 -3.13661 -0.00301 -0.00564 3.12796 0.00002 0.00007 0.00005 0.00002 -0.00002 -0.00010 0.00003 -0.00004 0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00006 -0.00005 -0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 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0.00014 0.00008 -0.00015 -0.00020 -0.00007 -0.00008 0.00015 0.00013 0.00008 0.00003 0.00013 0.00009 -0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00001 0.00008 0.00004 0.00008 0.00019 0.00005 0.00004 -0.00004 -0.00019 0.00010 -0.00008 0.00003 0.00001 -0.00010 0.00011 0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00016 -0.00010 -0.00009 -0.00005 0.00001 0.00001 -0.00004 -0.00006 0.00000 0.00002 -0.00003 0.00012 -0.00004 0.00016 -0.00003 -0.00008 0.00013 -0.00014 -0.00007 0.00004 -0.00003 -0.00001 0.00020 -0.00013 -0.00018 0.00005 0.00014 0.00001 0.00007 -0.00008 -0.00011 -0.00015 0.00003 0.00014 0.00007 0.00004 0.00004 0.00003 -0.00013 -0.00002 -0.00004 0.00014 -0.00003 0.00018 -0.00011 -0.00007 -0.00002 0.00005 -0.00005 0.00008 -0.00004 -0.00008 0.00016 -0.00009 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00008 0.00006 0.00003 0.00002 -0.00002 0.00009 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00115 -0.00114 -0.00104 -0.00011 -0.00010 0.00000 0.00076 0.00072 0.00057 -0.00032 -0.00036 -0.00051 -0.00109 -0.00167 0.00001 -0.00057 -0.00089 -0.00082 -0.00083 -0.00078 -0.00070 -0.00071 -0.00091 -0.00084 -0.00084 0.00016 0.00017 0.00027 0.00015 0.00016 0.00026 0.00013 0.00014 0.00024 0.00120 0.00121 0.00123 0.00121 0.00122 0.00124 0.00125 0.00126 0.00128 0.00086 0.00087 0.00097 0.00080 0.00081 0.00091 0.00095 0.00096 0.00106 -0.00026 -0.00021 -0.00014 -0.00031 -0.00027 -0.00019 -0.00037 -0.00032 -0.00024 0.00200 0.00205 0.00202 0.00183 0.00188 0.00185 0.00199 0.00204 0.00201 -0.00058 -0.00095 -0.00002 -0.00040 -0.00019 -0.00042 0.00019 -0.00003 0.00019 0.00011 -0.00017 -0.00025 -0.00008 -0.00012 0.00014 0.00010 0.00007 0.00003 0.00015 0.00011 -0.00006 -0.00003 -0.00002 0.00001 0.00004 0.00001 0.00008 0.00005 3.42763 3.41908 2.41428 2.84765 2.83458 2.62554 2.93936 2.92235 2.09264 2.93991 2.92546 2.08498 2.91796 2.09240 2.08451 2.91890 2.09412 2.09354 2.08828 2.08181 2.08667 2.08634 2.08810 2.08629 2.86744 2.08763 2.08843 2.09364 2.09100 2.08771 2.08777 2.67650 2.67883 2.66208 2.06716 2.66163 2.06699 2.66571 2.66827 2.06690 2.04822 2.07386 2.15524 1.95856 1.93475 1.83363 1.97977 1.87121 1.87677 1.94713 1.94259 1.85628 1.96555 1.87801 1.86785 1.96970 1.89117 1.89789 1.90497 1.93085 1.86601 1.97618 1.91720 1.89322 1.91037 1.90727 1.85562 1.93076 1.93145 1.92273 1.89816 1.88215 1.89749 1.91899 1.95382 1.93327 1.88004 1.88426 1.89129 2.14227 2.05307 2.08759 1.95195 1.92788 1.94817 1.87308 1.88231 1.87706 1.94046 1.93093 1.95471 1.87741 1.88249 1.87464 2.13876 2.05903 2.07781 2.09879 2.10910 2.07491 2.10543 2.07800 2.09955 2.06532 2.11715 2.10072 2.09308 2.10847 2.08158 2.11862 2.07452 2.09001 -1.87056 2.17912 0.15685 1.15889 -1.07462 -3.09688 -1.16736 1.04434 3.07282 2.09206 -1.97942 0.04906 -0.12890 2.98782 2.89323 -0.27324 2.92872 0.81707 -1.20519 -1.14503 3.02651 1.00425 0.92409 -1.18756 3.07337 -0.93863 1.16634 -3.01797 3.12262 -1.05559 1.04328 1.05671 -3.12150 -1.02263 -2.87096 1.27069 -0.75077 1.21309 -0.92844 -2.94990 -0.84116 -2.98270 1.27903 3.05855 -1.13564 0.97739 -1.02306 1.06594 -3.10421 1.03718 3.12618 -1.04397 1.14637 -3.05183 -0.96431 -3.03303 -0.94805 1.13947 -0.98448 1.10050 -3.09517 1.00491 3.08985 -1.10250 -3.13296 -1.04801 1.04282 -1.10737 0.97758 3.06841 2.23279 -0.77538 -0.88519 2.38983 -3.02724 0.08461 -0.02045 3.09140 3.04824 -0.07143 0.03528 -3.08438 3.13305 -0.00585 0.02061 -3.11828 -0.02370 3.12864 3.09569 -0.03515 0.01227 -3.12108 -3.13210 0.01773 -3.13657 -0.00300 -0.00556 3.12801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.006729 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.247718e-07 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 17 19 11 5 6 11 7 9 20 8 10 21 12 22 23 13 24 25 26 27 28 29 30 31 14 32 33 34 35 36 37 15 16 17 38 18 39 19 19 40 1.8138 1.8092 1.2776 1.5069 1.5 1.3895 1.5554 1.5465 1.1074 1.5557 1.5481 1.1033 1.5441 1.1073 1.1031 1.5446 1.1082 1.1079 1.1051 1.1017 1.1042 1.104 1.105 1.104 1.5174 1.1047 1.1052 1.1079 1.1065 1.1048 1.1048 1.4163 1.4176 1.4088 1.0939 1.4085 1.0938 1.4107 1.412 1.0938 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 12 12 22 6 6 6 13 13 24 5 5 5 26 26 27 6 6 6 29 29 30 3 3 4 7 7 7 32 32 33 8 8 8 35 35 36 11 11 15 14 14 17 14 14 18 1 1 15 16 16 19 2 2 17 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 11 11 7 9 20 9 20 20 8 10 21 10 21 21 12 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 14 14 32 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 15 19 19 19 40 40 17 18 18 117.3528 118.8251 123.4793 112.2197 110.8439 105.0612 113.4371 107.2052 107.5387 111.5662 111.2994 106.3584 112.6183 107.5904 107.0278 112.8658 108.3534 108.7331 109.1461 110.6256 106.9189 113.2329 109.8562 108.4722 109.448 109.2746 106.3173 110.6222 110.6622 110.1721 108.7581 107.8418 108.7101 109.9516 111.9356 110.7747 107.7225 107.9609 108.3605 122.7462 117.628 119.6119 111.8436 110.4502 111.6272 107.3197 107.8486 107.5466 111.1812 110.6347 112.0007 107.5647 107.8565 107.4078 122.5429 117.969 119.051 120.2534 120.8412 118.8843 120.6304 119.0592 120.2983 118.334 121.3041 120.3617 119.9265 120.8047 119.2659 121.3894 118.8624 119.7465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 9 9 9 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 10 10 10 21 21 21 4 4 4 8 8 8 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 3 3 4 4 11 11 16 16 11 11 15 15 14 14 38 38 14 14 39 39 1 1 15 15 16 16 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 20 7 9 20 8 10 21 8 10 21 3 14 3 14 12 22 23 12 22 23 12 22 23 26 27 28 26 27 28 26 27 28 13 24 25 13 24 25 13 24 25 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 16 15 16 17 38 17 38 18 39 18 39 1 19 1 19 19 40 19 40 2 18 2 18 2 17 2 -107.109 124.9197 9.0467 66.4059 -61.5654 -177.4384 -66.9285 59.7951 176.0269 119.8848 -113.3917 2.8401 -7.3232 171.285 165.769 -15.6228 167.8542 46.8613 -69.0049 -65.5608 173.4463 57.5801 52.9985 -67.9943 176.1395 -53.7885 66.817 -172.9327 178.9047 -60.4898 59.7605 60.5378 -178.8567 -58.6064 -164.5628 72.7356 -43.0866 69.4359 -53.2657 -169.0879 -48.2668 -170.9684 73.2094 175.1924 -65.1174 55.9448 -58.6626 61.0277 -177.9101 59.3717 179.062 -59.8759 65.6975 -174.8448 -55.243 -173.7617 -54.304 65.2979 -56.3855 63.0722 -177.326 57.4624 176.9182 -63.2844 -179.6099 -60.1541 59.6433 -63.5617 55.8941 175.6915 127.9626 -44.3711 -50.7161 136.9502 -173.4371 4.8719 -1.183 177.1261 174.6402 -4.0989 2.0313 -176.7077 179.5149 -0.3283 1.173 -178.6702 -1.3619 179.2564 177.3616 -2.0202 0.7066 -178.8234 -179.455 1.015 -179.7144 -0.1726 -0.3231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.235615 0.000000 5.711824 6.608566 0.000000 5.857155 6.760778 2.338684 0.000000 7.133276 8.188782 2.838155 1.444294 0.000000 5.749086 6.495712 3.679699 1.466412 2.469585 0.000000 8.109053 8.769156 2.990023 2.458976 1.534127 3.552355 0.000000 5.984421 7.284899 4.631096 2.478562 2.997900 1.534092 4.395631 0.000000 7.157391 8.731638 2.990675 2.429281 1.525132 3.512210 2.518511 3.569704 0.000000 7.033566 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4.347538 8.910422 6.152550 2.835344 2.446119 2.441713 1.410653 1.412023 0.000000 7.382466 9.036922 3.886082 2.089058 1.107358 2.504814 2.159729 2.734038 2.156381 2.762609 3.361563 2.738006 4.144695 4.596206 5.041628 5.739408 6.420706 6.980355 7.273517 0.000000 4.541055 5.856265 3.841643 2.097485 3.464743 1.103266 4.362118 2.162154 4.475991 2.148086 2.579766 5.706517 2.715809 2.420702 2.464560 3.447445 3.487091 4.233240 4.250255 3.573402 0.000000 8.252920 9.002761 3.427804 2.676893 2.174838 3.348165 1.107282 4.490451 3.525166 2.907565 3.304136 2.175284 5.705863 4.567523 5.585142 5.159700 6.851251 6.506406 7.248552 2.523965 4.058709 0.000000 8.245576 8.905631 2.401033 2.853233 2.176706 4.119036 1.103073 5.156133 2.808845 4.272056 2.925286 2.191120 6.571735 4.365279 5.489819 4.896973 6.773920 6.305254 7.125113 3.069257 4.725914 1.775879 0.000000 6.341931 8.556031 5.138116 2.887403 2.968956 2.195322 4.262121 1.108151 3.613737 2.781229 4.173930 4.911690 2.180291 4.828331 4.667929 6.136701 5.860944 7.082824 6.966029 2.210009 3.080605 4.349205 5.082469 0.000000 4.730890 7.150666 4.527186 2.636567 3.300495 2.177127 4.784536 1.107875 3.563840 3.515139 3.477519 5.755125 2.177844 3.755362 3.234754 5.149004 4.371186 5.928100 5.607650 3.105596 2.567118 4.990338 5.292206 1.773483 0.000000 6.628447 8.599326 3.559203 2.728032 2.194668 3.633085 3.547137 3.404214 1.105060 4.706838 3.314657 4.151801 4.874794 4.401739 4.542527 5.675433 5.881176 6.798597 6.887969 2.502090 4.356044 4.352675 3.824259 3.216627 2.867332 0.000000 7.216512 8.555946 2.419348 2.830303 2.192615 4.220582 2.858678 4.600806 1.101652 5.127468 2.842908 3.575368 6.124845 4.162391 4.779527 5.128701 6.100077 6.383911 6.801197 3.082486 4.821923 3.822142 2.628504 4.545266 4.199324 1.793810 0.000000 8.289104 9.971272 3.954396 3.467463 2.188306 4.531136 2.846519 4.574128 1.104230 5.146771 4.097446 2.837718 6.083934 5.486397 5.967011 6.578199 7.351611 7.859518 8.198249 2.482135 5.420445 3.867134 3.160909 4.090704 4.362627 1.785559 1.792597 0.000000 6.682988 7.934072 5.538403 3.467027 4.118547 2.186805 4.618718 2.820570 5.488973 1.104044 4.463055 5.551247 2.863170 4.737989 4.934758 5.536396 5.841577 6.348022 6.484034 3.666145 2.475396 3.951316 5.372510 3.089285 3.859115 5.542915 6.139642 6.103701 0.000000 7.532022 8.872899 4.889236 2.842051 2.834188 2.212639 3.154924 2.869948 4.268713 1.104969 4.072691 3.847118 3.642370 4.900730 5.358441 5.811511 6.541238 6.910355 7.230952 2.226789 3.089049 2.603578 4.094982 2.620228 3.812673 4.546872 5.016799 4.675768 1.783980 0.000000 6.962441 7.681582 4.319472 2.752498 3.378738 2.197297 3.405687 3.540110 4.883500 1.104032 3.478189 4.538075 4.170578 3.991248 4.690256 4.554990 5.706574 5.587602 6.095408 3.338703 2.491118 2.550029 3.973790 3.812486 4.351487 5.247680 5.307473 5.533502 1.785929 1.791196 0.000000 9.878532 11.084636 4.551657 4.338497 2.906372 5.375890 2.207727 5.856705 2.913120 5.389544 4.929752 1.104726 7.306496 6.445266 7.285931 7.244533 8.672032 8.639123 9.277150 3.164104 6.299409 3.106884 2.537352 5.303216 5.999583 3.909934 3.218822 2.292576 6.405543 4.713270 5.458047 0.000000 10.428553 11.269334 4.948246 4.710756 3.536470 5.559543 2.190451 6.356069 4.186423 5.127236 5.276241 1.105152 7.669606 6.715691 7.735926 7.289076 9.064954 8.686129 9.489174 3.735528 6.411461 2.482360 2.558643 5.876724 6.745336 5.209439 4.437656 3.864561 6.098607 4.442466 4.917177 1.780086 0.000000 9.803044 11.121770 5.148462 4.158480 2.822955 4.733409 2.207430 5.167473 3.513961 4.334348 5.122559 1.107908 6.429351 6.541661 7.292159 7.407062 8.670704 8.765805 9.330516 2.519151 5.750222 2.572257 3.119457 4.476539 5.617314 4.313558 4.186050 3.094420 5.214108 3.433823 4.510274 1.788339 1.785242 0.000000 4.226120 6.494280 6.080807 4.130689 5.176093 2.839987 6.368026 2.201208 5.902928 3.596534 4.817373 7.455426 1.106510 4.455923 3.683017 5.521845 4.215502 5.883232 5.313805 4.856948 2.513585 6.142907 6.925485 3.108748 2.556184 5.373025 6.480930 6.717963 3.207928 4.288289 4.380953 7.972537 8.288530 7.204284 0.000000 5.433029 8.085952 6.835465 4.695825 5.299909 3.543294 6.623314 2.192975 5.811276 4.197126 5.665498 7.414054 1.104777 5.667468 4.920140 6.908359 5.631216 7.425820 6.864490 4.702228 3.734386 6.560274 7.340389 2.527634 2.497699 5.134304 6.597330 6.407784 3.861012 4.472334 5.214021 7.817962 8.344772 6.967468 1.784018 0.000000 5.996117 8.058925 6.586937 4.330288 4.994057 2.896972 6.016715 2.210199 5.943930 2.936013 5.382348 6.846840 1.104789 5.436674 5.025385 6.505338 5.782633 7.097838 6.777211 4.353404 3.089033 5.674276 6.801659 2.544862 3.111468 5.569274 6.727074 6.549060 2.283842 3.309417 3.904822 7.477961 7.624733 6.369691 1.787350 1.780840 0.000000 2.870081 4.975570 3.853121 2.974789 4.228213 2.903855 5.471325 2.950535 4.417516 4.401183 2.815458 6.788492 3.560658 2.188821 1.093919 3.442033 2.161031 3.916835 3.428350 4.576277 2.440155 5.614031 5.563340 3.912962 2.300158 3.884548 4.502880 5.469798 4.777695 5.099423 4.803343 7.023582 7.648732 6.978292 3.138710 4.083944 4.482003 0.000000 5.720539 4.956459 2.710477 3.880872 4.966819 4.538052 4.990585 5.855403 5.597414 5.142276 2.689342 6.486947 6.701091 2.170804 3.429626 1.093803 3.907724 2.175924 3.435005 5.831045 4.023342 4.803794 4.434299 6.579831 5.801650 5.946678 5.108504 6.568520 5.820775 5.895040 4.546464 6.912727 6.789837 7.159094 6.316948 7.640828 7.093596 4.343552 0.000000 4.985227 2.889625 4.968218 5.814565 7.134287 6.057185 7.397249 7.151304 7.683171 6.764604 4.695474 8.924652 7.580862 3.450090 3.917109 2.181268 3.428142 1.093757 2.167978 7.883960 5.181242 7.147613 6.921736 8.094408 7.001458 7.777429 7.215814 8.735639 7.131487 7.716409 6.260772 9.351221 9.272895 9.511974 6.860285 8.451753 8.028186 5.010388 2.520646 0.000000 0.5212144 0.1577785 0.1370634 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 66163 LenC2= 11827 LenP2D= 37026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.63798144563 -1632.04481122737 0.593170218264 -1632.71898387083 -0.674172643463 -1632.70590462194 0.013079248890 -1633.08874870157 -0.382844079630 -1633.11076937298 -0.022020671411 -1633.13865366666 -0.027884293676 -1633.14105512245 -0.002401455788 -1633.14144800535 -0.000392882900 -1633.14149746034 -0.000049454990 -1633.14150262905 -0.000005168714 -1633.14184038527 -0.000337756212 -1633.14184017384 0.000000211428 -1633.14184064597 -0.000000472134 -1633.14184096837 -0.000000322402 -1633.14184108061 -0.000000112237 -1633.14184108434 -0.000000003728 -1633.14184108452 -0.000000000178 -1633.14184108459 -0.000000000077 -1633.14184108455 0.000000000044 -1633.14184108 20 1.628292508346e+03 -7.325461135079e+03 2.323653369901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13182812e+00 -1.24881713e+00 8.31564940e-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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024078093 -0.014155006 -0.027897654 -0.039085919 -0.006890974 0.006136110 0.024856925 0.054690860 -0.022354967 -0.030456706 0.008983627 0.001492044 0.016335938 0.024190518 -0.011749965 0.005429846 -0.006864025 0.003719691 0.006196761 0.004237119 0.008743023 -0.006047764 -0.003416337 -0.006678439 0.007679883 -0.001325887 -0.015143400 -0.001188290 -0.001175996 0.014060757 0.006452873 -0.047215244 0.013409098 0.003737597 0.001132018 0.001602583 -0.000093802 -0.004630933 -0.000903818 0.009663387 -0.014600579 0.003696418 -0.001767252 -0.002659037 -0.008124884 -0.005558974 0.003908102 0.014803182 0.013648251 0.007266822 0.008079215 0.003924342 0.005499773 0.010409844 0.015566584 0.004113739 0.001997779 -0.001290656 -0.007093360 0.004447042 -0.007874558 0.003686140 -0.002093084 -0.002179010 -0.003066595 0.007093217 -0.007936609 0.001477441 -0.004422151 0.007890057 0.003631642 0.000035065 -0.003024123 0.002688951 -0.006193825 -0.003287815 -0.004693774 -0.002779876 -0.003798234 0.004572642 0.001821426 0.006558534 -0.000926116 -0.001249322 -0.001884427 -0.005324722 0.001923440 0.006727210 -0.000990270 -0.001571822 -0.000976764 0.004815753 0.003240580 0.002115226 0.001500029 -0.006030960 0.003737924 0.004148029 0.004046008 0.006029118 -0.006404783 0.000319464 -0.007096902 -0.001358466 0.002483273 0.000069176 -0.005498833 -0.004039916 0.002316842 -0.002516723 0.005783039 -0.000018306 -0.001490265 -0.004461948 0.003875285 0.001851668 0.003391706 -0.005167554 -0.000096949 0.002962026 0.054690860 0.011195936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1633.16716073479 -1633.16723691957 -0.000076184780 -1633.16742329783 -0.000186378263 -1633.16742281063 0.000000487194 -1633.16742365724 -0.000000846609 -1633.16742386046 -0.000000203221 -1633.16742391409 -0.000000053627 -1633.16742392096 -0.000000006868 -1633.16742392115 -0.000000000187 -1633.16742392116 -0.000000000018 -1633.16742392118 -0.000000000022 -1633.16742392 11 1.626864446934e+03 -7.264498823194e+03 2.294075344276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717519 -100.717109 -18.731894 -14.034523 -10.002447 -9.988182 -9.987765 -9.952741 -9.942841 -9.940908 -9.939082 -9.936704 -9.929973 -9.910114 -9.900074 -9.897229 -9.889057 -9.885484 -9.881384 -9.196434 -9.196028 -7.022522 -7.022131 -7.008403 -7.008036 -7.007819 -7.007352 -0.945068 -0.856120 -0.841348 -0.787702 -0.777298 -0.736025 -0.716469 -0.697266 -0.684049 -0.667528 -0.651337 -0.600988 -0.595940 -0.581254 -0.563790 -0.539528 -0.536177 -0.498944 -0.468883 -0.456528 -0.449386 -0.433506 -0.419185 -0.416576 -0.403418 -0.403087 -0.397845 -0.385490 -0.381427 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57.393604 57.391594 57.384181 80.071247 105.842914 561.859469 562.046973 1.626864446934D+03 PT8280.700S 2017-08-30T15:46:45.000+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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.024227 0.030229 -0.238145 -0.147652 0.032863 -0.051924 -0.409379 -0.368151 -0.778042 -0.737422 0.083198 -0.721745 -0.714093 0.369676 -0.379261 -0.408571 -0.099064 -0.193855 -0.154159 0.202518 0.240998 0.203740 0.271358 0.210172 0.216458 0.218992 0.269909 0.225977 0.238685 0.215238 0.227188 0.233441 0.221907 0.201231 0.216962 0.224644 0.226560 0.275206 0.257418 0.262669 0.00000 -9.98818 -9.98776 -9.95274 -9.94284 -9.94091 -9.93908 -9.93670 -9.92997 -9.91011 -9.90007 -9.89723 -9.88906 -9.88548 -9.88138 -9.19643 -9.19603 -7.02252 -7.02213 -7.00840 -7.00804 -7.00782 -7.00735 -0.94507 -0.85612 -0.84135 -0.78770 -0.77730 -0.73603 -0.71647 -0.69727 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-0.01371 -0.04773 0.02783 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22401 0.97484 1.00986 1.09234 0.92419 1.79970 1.79170 1.79591 0.22736 0.22837 0.22805 0.88674 0.78076 0.83421 0.88196 0.75920 0.83553 0.74384 1.22401 0.97481 1.00996 1.09282 0.92113 1.78154 1.80300 1.80278 0.22893 0.22731 0.22743 0.65393 0.92652 0.92261 0.55176 0.95504 0.95600 1.13251 0.85918 0.96880 0.88058 1.29779 1.03711 1.04098 0.42860 0.24244 0.39343 1.15926 0.83097 0.81668 0.75556 0.96099 0.96464 1.12835 0.08749 0.07391 0.40289 1.17441 0.81409 0.73520 0.56558 0.75763 0.92754 0.88389 0.00828 0.07770 0.01547 1.17440 0.81407 0.73375 0.58012 0.94078 0.76883 0.86626 0.14921 -0.00590 0.02060 1.17428 0.81421 0.72262 0.63413 0.86074 0.91928 0.88208 0.04396 0.17885 0.14449 1.17431 0.81423 0.72534 0.61740 0.91244 0.86064 0.88095 0.16978 0.05497 0.13914 1.17422 0.81428 0.72225 0.71838 0.92720 0.93546 0.85432 0.22429 0.23849 0.13502 1.17424 0.81428 0.72438 0.70234 0.90550 0.92613 0.87967 0.19692 0.23243 0.15899 1.17449 0.81398 0.78438 0.28398 0.89293 0.84822 0.76020 0.07430 0.04753 0.19062 1.17425 0.81435 0.72328 0.69361 0.86704 0.91467 0.92110 0.13831 0.22478 0.23998 1.17424 0.81435 0.72279 0.69816 0.91059 0.87523 0.91989 0.21074 0.15161 0.22483 1.17436 0.81385 0.75455 0.46006 0.90209 0.85949 0.83833 -0.07305 -0.02705 -0.00222 1.17435 0.81390 0.75077 0.54087 0.89948 0.86616 0.85805 0.00224 0.19139 0.21601 1.17439 0.81400 0.75453 0.56491 0.91118 0.86641 0.83143 0.08055 0.18964 0.20533 1.17445 0.81391 0.73967 0.68350 0.91181 0.80723 0.82858 -0.01719 0.06572 0.07605 1.17438 0.81407 0.75407 0.52267 0.92328 0.85125 0.84127 0.03009 0.11561 0.17259 1.17446 0.81394 0.74273 0.67661 0.76664 0.89664 0.88195 -0.03750 0.08989 0.10539 0.52028 0.30296 0.51722 0.25284 0.51594 0.28010 0.50919 0.22931 0.51406 0.28658 0.51418 0.28254 0.51062 0.27779 0.50615 0.22525 0.51118 0.26925 0.51000 0.26340 0.51144 0.27368 0.50977 0.26238 0.51180 0.26622 0.51035 0.26766 0.51084 0.28921 0.50979 0.27013 0.50999 0.26555 0.51160 0.27197 0.51148 0.21786 0.51068 0.21727 0.51033 0.22830 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.018575 -0.003413 -0.281430 -0.180743 0.040210 -0.042108 -0.374627 -0.349197 -0.743914 -0.714878 0.129366 -0.711380 -0.702409 0.299590 -0.313216 -0.392358 -0.083720 -0.199296 -0.110754 0.176760 0.229937 0.203958 0.261501 0.199361 0.203277 0.211585 0.268605 0.219571 0.226595 0.214879 0.227857 0.221983 0.221988 0.199950 0.220084 0.224464 0.216429 0.270656 0.272042 0.261371 0.00000 1.22180116e+00 -1.04243111e+00 6.06199017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1055 -2.6496 1.5408 4.3633 -134.4594 -132.2840 -126.7944 -8.3570 -3.2717 3.9773 -3.2801 -1.1047 4.3849 -8.3570 -3.2717 3.9773 200.1965 48.7276 -2.2762 39.8516 40.5368 8.9016 43.9033 28.8218 9.0008 -7.6604 -7854.0455 -2100.1945 -873.0186 -249.1497 -68.1937 -250.6445 -96.0421 -26.7618 -111.9252 -1601.8143 -1414.3959 -462.3967 -18.9253 -22.4530 -80.8632 0 -1633.1674239 5.179E-9 3.28E-5 -2.4387077,-0.821351,3.2600588,-6.213225,-2.4324457,2.9570383 C01 [X(C15H21Cl2N1O1)] 1.2218012 -1.0424311 0.606199 @ -0.000012170 -0.000019092 -0.000005046 -0.000066088 -0.000011924 0.000007001 0.000031147 0.000045537 -0.000021557 -0.000077257 0.000051586 0.000067379 -0.000021557 -0.000013434 -0.000096299 0.000068036 -0.000005531 -0.000005379 -0.000027306 0.000034771 0.000022146 -0.000006733 -0.000029258 -0.000036695 0.000043392 0.000031930 0.000013636 -0.000014858 0.000015929 -0.000032083 0.000063079 -0.000098385 0.000084570 0.000011206 -0.000006021 0.000007894 -0.000014759 -0.000003235 0.000001136 -0.000003846 0.000104841 -0.000012986 -0.000067728 -0.000097783 -0.000014838 0.000015943 -0.000059218 -0.000036693 0.000037099 0.000044719 0.000025601 -0.000008069 -0.000012966 -0.000004129 0.000110088 0.000003642 -0.000004922 0.000023081 -0.000011574 -0.000027685 -0.000042521 0.000022083 0.000058796 0.000000418 0.000017735 -0.000027351 0.000002364 0.000007565 0.000010644 0.000007829 0.000015881 -0.000000736 0.000007505 -0.000000120 0.000025937 -0.000004933 -0.000006131 -0.000002274 -0.000014382 -0.000016876 0.000005446 -0.000008048 -0.000027452 0.000012143 0.000003151 0.000003320 -0.000006598 0.000012499 -0.000010515 0.000009345 -0.000015609 -0.000006936 -0.000017531 -0.000007261 -0.000002118 -0.000009268 0.000011417 0.000006173 -0.000016662 -0.000015154 0.000002496 0.000000313 -0.000001889 0.000004180 -0.000008788 0.000013640 0.000002413 0.000009813 0.000004478 0.000012784 0.000012708 -0.000034025 0.000014815 0.000003048 -0.000002549 -0.000001884 0.000009548 0.000000371 -0.000001949 0.000000416 281.07259999999985 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000152941 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.07259999999985 0 1 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27465.inp" -scrdir="/scratch/" chk=000152941-Freq.chk nprocshared=12 mem=21GB #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 000152941 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000317 0.000082 0.144097 0.027208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.709321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.3916475962 248 564 248 80 80 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 40 40 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.295442 0.000000 6.253668 6.762734 0.000000 5.736354 7.026478 2.341619 0.000000 7.079053 8.481131 2.821887 1.506889 0.000000 5.370580 6.883943 3.712490 1.500016 2.568635 0.000000 8.240266 9.182846 3.030163 2.542169 1.555392 3.567814 0.000000 5.290882 7.473323 4.749836 2.527036 3.163528 1.555730 4.491173 0.000000 7.243265 8.867250 3.036714 2.514106 1.546482 3.689292 2.593125 3.856481 0.000000 6.653097 7.844532 4.556788 2.516715 3.085116 1.548142 3.531254 2.582558 4.520905 0.000000 5.340174 6.155518 1.277554 1.389474 2.494061 2.545616 3.130046 3.628166 3.054863 3.571186 0.000000 9.618068 10.711695 4.403853 3.908681 2.582629 4.784646 1.544105 5.430256 3.169025 4.551017 4.613106 0.000000 5.135914 7.462979 6.066977 3.893161 4.659863 2.588822 5.881516 1.544624 5.395810 3.201862 4.852070 6.800927 0.000000 4.104946 4.644298 2.394265 2.513297 3.890857 2.987967 4.580369 3.986633 4.399872 4.115102 1.517381 6.090336 4.835401 0.000000 2.774859 4.124527 3.551839 3.139152 4.538966 3.182358 5.549272 3.677845 4.871338 4.533952 2.572985 6.985970 4.243447 1.416256 0.000000 4.627883 4.098402 2.919175 3.669809 4.959172 4.130310 5.306655 5.292429 5.528736 4.963809 2.515913 6.840961 6.015894 1.417632 2.442401 0.000000 1.813783 2.814555 4.711825 4.512648 5.939158 4.387426 6.890475 4.803851 6.255001 5.618553 3.855737 8.356126 5.024077 2.449654 1.408757 2.814613 0.000000 4.126558 2.780877 4.262393 4.896277 6.266585 5.111994 6.696540 6.124634 6.783523 5.962991 3.821489 8.235115 6.583118 2.455216 2.823417 1.408468 2.441382 0.000000 2.817546 1.809197 5.004875 5.239206 6.682100 5.219396 7.386220 5.920423 7.095022 6.248246 4.347537 8.910421 6.152550 2.835343 2.446118 2.441713 1.410653 1.412023 0.000000 7.382466 9.036922 3.886081 2.089057 1.107358 2.504814 2.159728 2.734038 2.156381 2.762609 3.361563 2.738006 4.144695 4.596206 5.041628 5.739407 6.420705 6.980355 7.273517 0.000000 4.541054 5.856265 3.841643 2.097484 3.464742 1.103266 4.362117 2.162154 4.475991 2.148086 2.579766 5.706516 2.715810 2.420701 2.464560 3.447444 3.487091 4.233240 4.250255 3.573401 0.000000 8.252920 9.002761 3.427803 2.676894 2.174839 3.348165 1.107283 4.490451 3.525167 2.907565 3.304137 2.175284 5.705864 4.567524 5.585142 5.159700 6.851251 6.506407 7.248552 2.523964 4.058709 0.000000 8.245575 8.905630 2.401032 2.853233 2.176706 4.119036 1.103073 5.156133 2.808846 4.272056 2.925286 2.191120 6.571735 4.365279 5.489818 4.896972 6.773919 6.305254 7.125112 3.069257 4.725913 1.775879 0.000000 6.341930 8.556030 5.138116 2.887403 2.968956 2.195321 4.262121 1.108151 3.613737 2.781228 4.173931 4.911690 2.180291 4.828331 4.667929 6.136700 5.860943 7.082824 6.966029 2.210009 3.080605 4.349205 5.082469 0.000000 4.730889 7.150666 4.527185 2.636566 3.300495 2.177127 4.784535 1.107875 3.563839 3.515139 3.477519 5.755124 2.177844 3.755362 3.234754 5.149004 4.371186 5.928101 5.607650 3.105597 2.567118 4.990339 5.292205 1.773483 0.000000 6.628446 8.599326 3.559203 2.728032 2.194668 3.633085 3.547136 3.404213 1.105060 4.706837 3.314657 4.151800 4.874794 4.401739 4.542527 5.675433 5.881175 6.798597 6.887968 2.502090 4.356044 4.352675 3.824258 3.216627 2.867332 0.000000 7.216512 8.555947 2.419348 2.830303 2.192615 4.220583 2.858678 4.600806 1.101652 5.127468 2.842908 3.575368 6.124846 4.162392 4.779527 5.128701 6.100077 6.383912 6.801197 3.082486 4.821923 3.822143 2.628504 4.545267 4.199324 1.793810 0.000000 8.289103 9.971272 3.954396 3.467463 2.188306 4.531135 2.846518 4.574127 1.104229 5.146771 4.097446 2.837717 6.083934 5.486397 5.967010 6.578198 7.351610 7.859518 8.198248 2.482135 5.420444 3.867134 3.160908 4.090704 4.362627 1.785558 1.792597 0.000000 6.682988 7.934072 5.538403 3.467027 4.118547 2.186805 4.618718 2.820570 5.488973 1.104044 4.463056 5.551247 2.863170 4.737989 4.934759 5.536396 5.841577 6.348023 6.484035 3.666145 2.475397 3.951316 5.372509 3.089284 3.859115 5.542915 6.139643 6.103700 0.000000 7.532022 8.872899 4.889236 2.842051 2.834189 2.212640 3.154923 2.869949 4.268713 1.104969 4.072691 3.847118 3.642371 4.900731 5.358441 5.811511 6.541238 6.910355 7.230952 2.226789 3.089049 2.603578 4.094982 2.620228 3.812674 4.546872 5.016799 4.675768 1.783980 0.000000 6.962440 7.681582 4.319471 2.752498 3.378738 2.197297 3.405687 3.540110 4.883500 1.104032 3.478189 4.538074 4.170578 3.991248 4.690255 4.554990 5.706574 5.587602 6.095407 3.338702 2.491118 2.550030 3.973790 3.812485 4.351487 5.247680 5.307474 5.533501 1.785929 1.791195 0.000000 9.878531 11.084637 4.551657 4.338497 2.906372 5.375890 2.207727 5.856705 2.913120 5.389545 4.929753 1.104726 7.306496 6.445267 7.285931 7.244533 8.672032 8.639123 9.277149 3.164104 6.299409 3.106884 2.537353 5.303216 5.999582 3.909933 3.218822 2.292576 6.405542 4.713269 5.458047 0.000000 10.428553 11.269334 4.948246 4.710756 3.536470 5.559543 2.190452 6.356069 4.186423 5.127236 5.276242 1.105152 7.669607 6.715692 7.735926 7.289076 9.064953 8.686129 9.489174 3.735528 6.411461 2.482360 2.558644 5.876724 6.745336 5.209439 4.437656 3.864561 6.098607 4.442465 4.917177 1.780086 0.000000 9.803043 11.121769 5.148461 4.158479 2.822955 4.733409 2.207430 5.167472 3.513961 4.334348 5.122559 1.107908 6.429351 6.541661 7.292159 7.407061 8.670703 8.765805 9.330515 2.519151 5.750221 2.572256 3.119457 4.476539 5.617313 4.313558 4.186050 3.094420 5.214107 3.433822 4.510274 1.788339 1.785242 0.000000 4.226119 6.494280 6.080807 4.130688 5.176092 2.839986 6.368025 2.201208 5.902928 3.596533 4.817373 7.455426 1.106509 4.455923 3.683017 5.521844 4.215501 5.883233 5.313805 4.856947 2.513585 6.142907 6.925484 3.108747 2.556184 5.373025 6.480930 6.717962 3.207927 4.288290 4.380952 7.972536 8.288530 7.204283 0.000000 5.433028 8.085952 6.835464 4.695825 5.299908 3.543294 6.623313 2.192975 5.811276 4.197126 5.665499 7.414054 1.104776 5.667468 4.920140 6.908358 5.631216 7.425820 6.864490 4.702228 3.734386 6.560274 7.340389 2.527634 2.497699 5.134303 6.597330 6.407783 3.861012 4.472335 5.214021 7.817961 8.344772 6.967467 1.784018 0.000000 5.996117 8.058926 6.586938 4.330288 4.994058 2.896972 6.016715 2.210200 5.943930 2.936013 5.382349 6.846840 1.104789 5.436675 5.025385 6.505338 5.782633 7.097839 6.777212 4.353404 3.089034 5.674277 6.801659 2.544861 3.111469 5.569274 6.727075 6.549060 2.283842 3.309418 3.904822 7.477961 7.624733 6.369690 1.787350 1.780841 0.000000 2.870081 4.975570 3.853121 2.974789 4.228213 2.903855 5.471325 2.950535 4.417516 4.401183 2.815458 6.788492 3.560659 2.188821 1.093919 3.442032 2.161030 3.916835 3.428349 4.576277 2.440154 5.614031 5.563340 3.912962 2.300159 3.884549 4.502881 5.469798 4.777695 5.099423 4.803343 7.023582 7.648732 6.978292 3.138710 4.083944 4.482004 0.000000 5.720538 4.956459 2.710476 3.880871 4.966819 4.538052 4.990585 5.855403 5.597414 5.142276 2.689341 6.486946 6.701091 2.170803 3.429625 1.093803 3.907724 2.175924 3.435005 5.831044 4.023342 4.803794 4.434299 6.579830 5.801649 5.946677 5.108504 6.568519 5.820775 5.895039 4.546464 6.912727 6.789837 7.159093 6.316947 7.640828 7.093596 4.343551 0.000000 4.985226 2.889625 4.968218 5.814565 7.134287 6.057186 7.397249 7.151304 7.683171 6.764604 4.695474 8.924652 7.580862 3.450090 3.917109 2.181269 3.428143 1.093757 2.167978 7.883960 5.181242 7.147613 6.921736 8.094407 7.001458 7.777429 7.215815 8.735639 7.131488 7.716409 6.260772 9.351222 9.272896 9.511974 6.860285 8.451753 8.028187 5.010388 2.520646 0.000000 C15H21Cl2NO 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.07259999999985 AuxInfo=1/0/N:12,13,9,10,7,8,16,18,15,5,6,14,19,17,11,2,1,4,3/E:(1,2)(3,4)(5,6)(10,11)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,19.1/rA:40ClClO1NCCCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s5;s6;s3s4;s7;s8;s11;s14;s14;s1s15;s16;s2s17s18;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5212144 0.1577785 0.1370634 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= 13530 NPrTT= 66163 LenC2= 11827 LenP2D= 37026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.10D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1632.69757118518 -1632.01075127127 0.686819913911 -1632.72658472822 -0.715833456954 -1633.06049005763 -0.333905329409 -1633.11614275847 -0.055652700838 -1633.15932917997 -0.043186421498 -1633.16581102267 -0.006481842699 -1633.16703721498 -0.001226192311 -1633.16718475470 -0.000147539718 -1633.16719193618 -0.000007181487 -1633.16742624587 -0.000234309690 -1633.16742622674 0.000000019133 -1633.16742641198 -0.000000185240 -1633.16742664706 -0.000000235079 -1633.16742675251 -0.000000105445 -1633.16742675718 -0.000000004680 -1633.16742675748 -0.000000000300 -1633.16742675751 -0.000000000026 -1633.16742675749 0.000000000016 -1633.16742676 19 1.626864481826e+03 -7.264499121994e+03 2.294075565815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484606144. IVT= 208018 IEndB= 208018 NGot= 2818572288 MDV= 2341685145 LenX= 2341685145 LenY= 2341623200 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409907. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.95D+02 9.10D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.40D+02 2.60D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.47D-01 1.53D-01. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 9.48D-04 3.23D-03. 69 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.39D-07 2.78D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.38D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.395 7.692 186.819 4.632 -14.556 136.432 415.951 22.595 360.704 12.199 -36.893 230.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3216.900S 2017-08-30T15:51:21.000+02:00 -100.71753 -100.71711 -18.73190 -14.03450 -10.00243 -9.98818 -9.98776 -9.95275 -9.94284 -9.94090 -9.93908 -9.93670 -9.92997 -9.91012 -9.90009 -9.89723 -9.88905 -9.88548 -9.88138 -9.19644 -9.19603 -7.02253 -7.02213 -7.00841 -7.00804 -7.00783 -7.00735 -0.94506 -0.85611 -0.84135 -0.78770 -0.77730 -0.73603 -0.71647 -0.69727 -0.68405 -0.66753 -0.65133 -0.60099 -0.59594 -0.58125 -0.56379 -0.53953 -0.53617 -0.49894 -0.46888 -0.45653 -0.44938 -0.43351 -0.41919 -0.41657 -0.40341 -0.40309 -0.39785 -0.38549 -0.38143 -0.37307 -0.36551 -0.36128 -0.35268 -0.34791 -0.34612 -0.33800 -0.33531 -0.33491 -0.32524 -0.32077 -0.30916 -0.30744 -0.30473 -0.29962 -0.29393 -0.29011 -0.28619 -0.28398 -0.27122 -0.24344 -0.23347 -0.20815 -0.19828 -0.07798 -0.06384 -0.05172 -0.01491 0.00889 0.05906 0.06894 0.07242 0.07928 0.08619 0.09628 0.10100 0.10621 0.11187 0.11491 0.11830 0.12276 0.12479 0.13516 0.14398 0.14615 0.15429 0.15576 0.16174 0.16607 0.16937 0.17343 0.17949 0.18860 0.19361 0.19756 0.20245 0.20590 0.21068 0.21403 0.22025 0.22376 0.23626 0.24010 0.24491 0.26482 0.27037 0.27393 0.27829 0.28030 0.28332 0.29233 0.29649 0.30183 0.30766 0.31129 0.32718 0.33396 0.34068 0.34637 0.35197 0.36084 0.36412 0.36754 0.37544 0.37990 0.38526 0.38712 0.40020 0.40622 0.41330 0.42117 0.42776 0.43744 0.45068 0.45829 0.46739 0.47176 0.47954 0.48221 0.48546 0.50014 0.50101 0.51467 0.52475 0.54977 0.56065 0.57612 0.59405 0.60740 0.61985 0.62058 0.64164 0.65669 0.67357 0.69906 0.70367 0.70687 0.71775 0.74242 0.76419 0.77839 0.81906 0.83854 0.85911 0.87254 0.87994 0.89264 0.90971 0.92271 0.92726 0.93319 0.94154 0.95722 0.96079 0.99447 1.01189 1.03687 1.04212 1.05081 1.05605 1.07416 1.07859 1.08123 1.10734 1.10964 1.12327 1.13436 1.13611 1.15002 1.17077 1.17641 1.18435 1.19824 1.20521 1.23178 1.26446 1.26694 1.30060 1.33564 1.35015 1.37913 1.43880 1.49463 1.53308 1.74726 5.84564 5.84844 5.88154 5.88683 5.90981 5.94597 8.74267 8.89785 22.26675 22.47748 22.48781 22.53094 22.54472 22.58444 22.59020 22.61364 22.63395 22.64510 22.65141 22.66027 22.67844 22.68888 22.76735 31.53882 41.58669 217.63929 217.81102 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl Cl O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.018509 -0.003395 -0.281437 -0.180585 0.039979 -0.042004 -0.374591 -0.349160 -0.743851 -0.715260 0.129274 -0.711303 -0.702473 0.299896 -0.313294 -0.392334 -0.083915 -0.199322 -0.110805 0.176780 0.229922 0.203971 0.261520 0.199377 0.203249 0.211575 0.268621 0.219559 0.226648 0.214976 0.227926 0.221965 0.221965 0.199929 0.220104 0.224479 0.216445 0.270642 0.272045 0.261391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N C C C C C C C C C C C C C C C -0.018509 -0.003395 -0.281437 -0.180585 0.216760 0.187917 0.090900 0.053466 -0.044096 -0.045710 0.129274 -0.067444 -0.041446 0.299896 -0.042651 -0.120290 -0.083915 0.062070 -0.110805 0.00000 -1.14769747e+00 9.79770044e-01 8.18387126e-01 2.62395205e+02 7.69197618e+00 1.86818786e+02 4.63164899e+00 -1.45564420e+01 1.36431513e+02 -7.1605 -0.0022 -0.0020 0.0010 2.5857 8.1136 26.8898 32.5042 36.3590 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 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|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 26.8512 32.4330 36.3432 52.2580 74.4727 77.4249 89.8062 112.4525 125.7099 151.5769 177.5503 189.1521 192.4325 206.4999 220.6569 222.7652 241.8254 247.2149 270.5196 276.0839 277.9414 320.6559 330.9736 341.3395 395.1422 419.0652 426.6548 442.6316 456.9288 502.6282 511.1561 542.0992 602.1688 653.1089 662.2289 690.5743 732.2527 758.5277 770.4554 784.1410 831.1686 834.2605 842.8743 883.2696 899.1013 950.7995 961.8131 963.3473 966.4417 976.3793 1003.0601 1017.2099 1037.1154 1056.3340 1082.3432 1117.5348 1133.6078 1137.2159 1145.1376 1150.1685 1156.5627 1175.0963 1192.9097 1246.1620 1256.5904 1260.4965 1293.4470 1308.2687 1320.7706 1325.4374 1336.5791 1353.0752 1361.7800 1377.1416 1381.3502 1385.3218 1391.6902 1395.7882 1412.4817 1456.7550 1464.0362 1465.6675 1472.4901 1473.2664 1478.7571 1483.6936 1484.7629 1489.1898 1490.4613 1495.0134 1541.9555 1563.5309 1589.6871 2971.5024 2976.3431 2980.4857 2987.5878 2992.4119 2999.4262 3001.2782 3024.2720 3044.5661 3054.1839 3074.9237 3075.5688 3080.9518 3082.1015 3086.6191 3088.0129 3091.5391 3111.6379 3159.3901 3162.0058 3178.0338 5.9067 3.7345 4.9677 3.2045 2.6521 2.5026 2.2325 5.4191 3.6692 5.6876 5.0196 4.5783 3.3496 1.2930 1.3413 1.6950 1.6730 1.3277 2.8431 2.7269 3.0759 2.7409 4.1439 7.0862 4.4617 5.3023 2.5196 3.3109 4.6044 4.3447 3.8367 5.2894 5.0157 5.4785 3.9960 5.5316 3.7467 2.9355 1.3047 1.5150 1.6143 1.6946 2.0394 2.1897 1.5850 1.6935 1.2204 1.3687 1.1960 1.7935 5.0992 1.9300 2.7560 2.6707 2.0725 2.1619 2.4804 2.3170 2.2341 1.7935 2.1004 2.4092 2.2661 1.3565 1.2236 1.3852 1.5580 1.3799 1.4339 1.4002 1.5462 3.5605 1.3672 4.8059 1.2406 1.2215 1.2214 1.2112 1.7404 2.6853 1.0795 1.0662 1.0465 1.0555 1.0589 1.0621 1.0582 1.0533 1.0595 1.0733 6.9878 7.9459 6.8108 1.0375 1.0591 1.0372 1.0366 1.0395 1.0649 1.0790 1.0971 1.0885 1.0964 1.0997 1.0980 1.0993 1.0992 1.0988 1.0993 1.0993 1.1000 1.0885 1.0917 1.0975 0.0025 0.0023 0.0039 0.0052 0.0087 0.0088 0.0106 0.0404 0.0342 0.0770 0.0932 0.0965 0.0731 0.0325 0.0385 0.0496 0.0576 0.0478 0.1226 0.1225 0.1400 0.1660 0.2674 0.4865 0.4104 0.5486 0.2702 0.3822 0.5664 0.6467 0.5906 0.9158 1.0716 1.3768 1.0325 1.5543 1.1837 0.9951 0.4563 0.5489 0.6571 0.6949 0.8536 1.0065 0.7549 0.9020 0.6652 0.7484 0.6582 1.0073 3.0228 1.1766 1.7466 1.7558 1.4304 1.5908 1.8780 1.7655 1.7261 1.3979 1.6554 1.9601 1.8999 1.2412 1.1384 1.2967 1.5357 1.3916 1.4738 1.4493 1.6274 3.8407 1.4939 5.3700 1.3947 1.3812 1.3938 1.3903 2.0458 3.3575 1.3633 1.3494 1.3368 1.3498 1.3643 1.3775 1.3745 1.3763 1.3868 1.4134 9.7889 11.4447 10.1407 5.3974 5.5279 5.4286 5.4513 5.4844 5.6446 5.7263 5.9118 5.9444 6.0260 6.1262 6.1192 6.1482 6.1521 6.1678 6.1765 6.1905 6.2752 6.4017 6.4311 6.5307 0.5808 0.2020 0.3350 0.4422 1.1159 0.2968 0.2068 0.6211 2.0682 1.4987 0.0360 0.6377 0.5351 0.1134 0.1472 0.5557 0.0273 0.1132 2.8762 1.4221 2.5453 0.1681 3.5528 3.5126 4.6507 2.4355 1.5427 6.3029 12.9249 17.7657 5.6562 15.1645 6.3292 7.0741 18.8006 2.8727 18.4183 10.1873 13.4256 5.1147 16.4310 15.6892 11.9482 23.5900 16.7027 10.2119 9.2517 0.8734 2.7589 3.5534 51.8642 14.7344 4.5143 20.8644 24.7734 49.2324 25.9378 3.2572 19.5932 3.2617 9.7501 0.9646 18.5240 18.7481 6.8815 6.4840 119.3079 26.8752 73.2245 21.7002 67.0105 9.6360 5.3005 9.6595 28.4115 13.1520 35.9840 12.0735 80.0790 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