Gaussian 09 GINC-KIMIK2034 CBGUSER 000083948 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 351.0548999999998 0 1 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3085.inp" -scrdir="/scratch/" chk=000083948.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 000083948 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 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 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 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 22 23 23 23 22 22 12 21 14 33 17 21 10 10 11 17 28 20 12 14 24 13 25 15 16 26 27 18 29 19 30 22 20 31 20 32 23 34 35 36 37 1.771 1.7711 1.4314 1.3633 1.4219 0.9723 1.2301 1.2236 1.255 1.2549 1.4506 1.383 1.0158 1.4197 1.5438 1.5332 1.0968 1.5119 1.0993 1.3847 1.3847 1.0946 1.0957 1.3949 1.0857 1.3949 1.0863 1.5108 1.3948 1.087 1.3949 1.087 1.4987 1.0929 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 11 11 17 7 7 8 9 9 9 12 12 14 3 3 3 11 11 13 12 12 15 4 4 4 11 11 26 13 13 18 13 13 19 5 5 9 15 15 20 16 16 20 10 10 18 3 3 6 1 1 1 2 2 17 21 21 21 35 35 36 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 33 17 28 28 8 20 20 12 14 24 14 24 24 11 13 25 13 25 25 15 16 16 11 26 27 26 27 27 18 29 29 19 30 30 9 22 22 20 31 31 20 32 32 18 19 19 6 23 23 2 17 34 17 34 34 35 36 37 36 37 37 115.4325 107.0833 122.1402 117.9841 119.7467 122.0084 118.9958 118.9958 109.5984 109.3765 106.23 114.1699 109.3682 107.7843 109.3985 107.0321 107.3909 113.9266 108.2152 110.681 119.2818 119.2427 121.4755 111.6138 108.2399 107.7011 110.9105 110.4731 107.7558 119.2653 121.7975 118.9318 119.2559 121.4725 119.2699 124.9402 122.6507 112.4091 119.9977 117.9804 122.0216 120.0057 117.9652 122.0291 120.0144 119.9857 119.9998 126.4245 109.5186 124.057 111.0979 108.1041 108.4039 108.067 108.4413 112.756 109.8284 109.7972 109.3579 110.6574 108.5709 108.596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 33 33 33 17 17 17 28 28 28 11 11 28 28 7 7 8 8 9 9 9 14 14 14 24 24 24 9 9 9 12 12 12 24 24 24 3 3 11 11 25 25 12 12 16 16 12 12 15 15 13 13 29 29 13 13 30 30 5 5 5 9 9 9 15 15 31 31 16 16 32 32 3 3 3 6 6 6 3 3 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 12 12 12 21 21 14 14 14 11 11 11 11 11 11 17 17 17 17 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 11 13 25 6 23 11 26 27 12 14 24 12 14 24 5 22 5 22 18 19 18 19 3 13 25 3 13 25 3 13 25 4 26 27 4 26 27 4 26 27 15 16 15 16 15 16 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 2 34 1 2 34 10 19 10 19 10 18 10 18 35 36 37 35 36 37 176.1122 -59.9999 58.8822 0.0047 179.9704 -179.8763 -57.5471 58.6994 148.0237 -86.1069 29.9707 -36.1183 89.7511 -154.1713 -0.0116 179.9101 -175.7987 4.1231 -179.9975 0.0119 -0.0305 179.9789 -54.8317 -174.5653 61.8781 -177.9117 62.3547 -61.2019 61.2493 -58.4843 177.9591 -63.4935 175.7238 56.3096 59.7068 -61.076 179.5098 -178.5779 60.6394 -58.7748 -65.0529 114.9682 56.0083 -123.9706 178.218 -1.7609 -179.9726 0.8786 0.0058 -179.1429 179.9825 0.4685 0.004 -179.51 -0.0097 -179.8144 179.1637 -0.6411 -0.0099 -179.9026 179.5149 -0.3778 -60.1785 60.1529 179.9981 119.8977 -119.7709 0.0743 -179.9868 0.0038 -0.1902 179.8004 179.9967 0.0061 -0.1151 179.8942 60.6051 -61.2901 179.6516 -119.4282 118.6766 -0.3817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12423 LenP2D= 38577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.03D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00044 0.00150 0.00355 0.00449 0.00603 0.00766 0.00972 0.01236 0.01404 0.01680 0.01820 0.01948 0.02156 0.02157 0.02167 0.02187 0.02235 0.02262 0.02313 0.03474 0.04313 0.04544 0.05031 0.05088 0.05713 0.05842 0.06106 0.06484 0.06662 0.06961 0.07388 0.07494 0.08655 0.09686 0.10283 0.11632 0.13498 0.14413 0.15066 0.15483 0.15873 0.15944 0.15984 0.16014 0.16053 0.16346 0.16551 0.17604 0.18160 0.19354 0.21389 0.22000 0.22169 0.22429 0.22877 0.23550 0.24049 0.24397 0.24605 0.24955 0.25001 0.25045 0.25138 0.25593 0.26047 0.26148 0.26537 0.28067 0.29295 0.29741 0.31826 0.33062 0.33802 0.33879 0.34132 0.34340 0.34394 0.34444 0.34536 0.34793 0.35134 0.35158 0.35280 0.35379 0.35825 0.38271 0.39926 0.42247 0.42492 0.42959 0.43610 0.45371 0.46243 0.46815 0.47535 0.48254 0.48830 0.52469 0.54105 0.58898 0.77289 0.81442 0.89787 0.93722 RFO step: Lambda=-3.55093077D-08. 1 2 3 0.00150503 0.00000258 0.00000000 0.00000246 0.00000008 0.00000008 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 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 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 3.55424 3.48672 2.83019 2.65245 2.78540 1.86679 2.38372 2.37186 2.44001 2.43941 2.78140 2.60645 1.93841 2.80776 2.94421 2.90911 2.09056 2.86892 2.08763 2.68099 2.67907 2.09397 2.09141 2.66008 2.06722 2.66159 2.06921 2.91222 2.66858 2.06551 2.66720 2.06545 2.84804 2.07510 2.09045 2.07928 2.07915 2.04891 1.92033 2.10953 2.04578 2.12479 2.16617 2.05834 2.05868 1.90667 1.94615 1.86826 1.94398 1.91765 1.87939 1.89377 1.86525 1.89718 1.96978 1.90040 1.93560 2.10633 2.08733 2.08942 1.86189 1.93214 1.94885 1.91949 1.89296 1.90767 2.10260 2.08537 2.09494 2.10389 2.08237 2.09687 2.16406 2.15642 1.96237 2.07028 2.12793 2.08497 2.06905 2.12849 2.08563 2.07634 2.07571 2.13113 2.14473 1.93423 2.20373 1.93202 1.89129 1.83717 1.93862 1.86797 1.99446 1.89550 1.94344 1.91429 1.88891 1.88750 1.93278 1.61670 -2.53757 -0.44751 -0.04430 3.12944 2.85832 -1.33676 0.79299 2.44308 -1.68380 0.36751 -0.61567 1.54063 -2.69124 0.08931 -3.02522 -3.13892 0.02973 -3.13795 0.00835 0.00273 -3.13415 -1.01301 -3.07676 1.04916 3.11260 1.04884 -1.10842 1.03160 -1.03215 3.09377 -1.21803 2.96889 0.88357 0.91694 -1.17932 3.01854 3.02058 0.92431 -1.16101 -0.68528 2.47247 1.39508 -1.73036 -2.75043 0.40732 -3.12579 0.04061 -0.00038 -3.11716 3.12480 -0.00593 -0.00079 -3.13153 0.00200 -3.13644 3.11864 -0.01979 0.00029 3.13623 3.13094 -0.01631 -1.35740 0.76845 2.88380 1.75727 -2.40006 -0.28472 -3.13927 -0.00255 -0.00075 3.13597 3.13813 0.00141 0.00205 -3.13468 1.52161 -0.55662 -2.70218 -1.58651 2.61845 0.47289 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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0.00005 -0.00024 -0.00012 -0.00029 -0.00011 0.00001 -0.00016 -0.00009 0.00003 -0.00014 0.00015 0.00020 0.00025 -0.00002 0.00002 0.00008 0.00001 0.00006 0.00011 -0.00028 -0.00019 -0.00046 -0.00037 -0.00034 -0.00025 0.00013 0.00010 0.00004 0.00001 -0.00012 -0.00013 -0.00003 -0.00004 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00005 0.00034 0.00027 0.00030 0.00015 0.00009 0.00012 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00005 -0.00001 0.00000 -0.00463 -0.00452 -0.00423 -0.00471 -0.00460 -0.00431 3.55430 3.48679 2.83021 2.65241 2.78536 1.86679 2.38372 2.37188 2.44001 2.43941 2.78136 2.60644 1.93844 2.80782 2.94420 2.90912 2.09055 2.86886 2.08762 2.68100 2.67906 2.09396 2.09142 2.66006 2.06722 2.66160 2.06921 2.91220 2.66858 2.06551 2.66718 2.06545 2.84805 2.07510 2.09040 2.07935 2.07912 2.04894 1.92038 2.10952 2.04564 2.12486 2.16617 2.05834 2.05868 1.90655 1.94611 1.86842 1.94400 1.91770 1.87935 1.89366 1.86524 1.89717 1.96972 1.90045 1.93574 2.10628 2.08737 2.08943 1.86193 1.93213 1.94887 1.91940 1.89306 1.90762 2.10260 2.08534 2.09498 2.10389 2.08237 2.09688 2.16403 2.15638 1.96243 2.07026 2.12795 2.08496 2.06903 2.12850 2.08564 2.07632 2.07570 2.13115 2.14475 1.93422 2.20371 1.93202 1.89120 1.83722 1.93861 1.86796 1.99452 1.89570 1.94326 1.91427 1.88880 1.88775 1.93266 1.61685 -2.53756 -0.44734 -0.04415 3.12951 2.85881 -1.33638 0.79332 2.44138 -1.68561 0.36572 -0.61631 1.53989 -2.69197 0.08915 -3.02519 -3.14020 0.02864 -3.13791 0.00840 0.00277 -3.13410 -1.01325 -3.07688 1.04886 3.11249 1.04886 -1.10858 1.03151 -1.03212 3.09363 -1.21788 2.96909 0.88382 0.91692 -1.17930 3.01862 3.02059 0.92437 -1.16090 -0.68556 2.47228 1.39462 -1.73073 -2.75076 0.40708 -3.12567 0.04071 -0.00034 -3.11716 3.12468 -0.00606 -0.00082 -3.13157 0.00199 -3.13648 3.11867 -0.01980 0.00028 3.13627 3.13093 -0.01626 -1.35706 0.76873 2.88410 1.75742 -2.39998 -0.28460 -3.13930 -0.00258 -0.00075 3.13596 3.13817 0.00145 0.00204 -3.13468 1.51697 -0.56114 -2.70640 -1.59123 2.61385 0.46858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000011 0.009454 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.358726e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 6 7 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 22 23 23 23 22 22 12 21 14 33 17 21 10 10 11 17 28 20 12 14 24 13 25 15 16 26 27 18 29 19 30 22 20 31 20 32 23 34 35 36 37 1.8808 1.8451 1.4977 1.4036 1.474 0.9879 1.2614 1.2551 1.2912 1.2909 1.4719 1.3793 1.0258 1.4858 1.558 1.5394 1.1063 1.5182 1.1047 1.4187 1.4177 1.1081 1.1067 1.4077 1.0939 1.4085 1.095 1.5411 1.4121 1.093 1.4114 1.093 1.5071 1.0981 1.1062 1.1003 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 11 11 17 7 7 8 9 9 9 12 12 14 3 3 3 11 11 13 12 12 15 4 4 4 11 11 26 13 13 18 13 13 19 5 5 9 15 15 20 16 16 20 10 10 18 3 3 6 1 1 1 2 2 17 21 21 21 35 35 36 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 33 17 28 28 8 20 20 12 14 24 14 24 24 11 13 25 13 25 25 15 16 16 11 26 27 26 27 27 18 29 29 19 30 30 9 22 22 20 31 31 20 32 32 18 19 19 6 23 23 2 17 34 17 34 34 35 36 37 36 37 37 117.3941 110.0271 120.867 117.2148 121.7417 124.1122 117.9343 117.9534 109.2439 111.5063 107.0432 111.3821 109.8733 107.681 108.505 106.871 108.7006 112.8602 108.885 110.9016 120.6836 119.5952 119.7147 106.6785 110.7037 111.6607 109.9789 108.4585 109.3012 120.4704 119.4829 120.0315 120.5441 119.3108 120.1421 123.9914 123.5537 112.4356 118.6182 121.9213 119.4602 118.5479 121.9538 119.4976 118.9654 118.9296 122.1045 122.8838 110.8232 126.2642 110.6968 108.3629 105.2619 111.0745 107.0268 114.2743 108.604 111.3512 109.6807 108.2267 108.1459 110.7403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 12 12 33 33 33 17 17 17 28 28 28 11 11 28 28 7 7 8 8 9 9 9 14 14 14 24 24 24 9 9 9 12 12 12 24 24 24 3 3 11 11 25 25 12 12 16 16 12 12 15 15 13 13 29 29 13 13 30 30 5 5 5 9 9 9 15 15 31 31 16 16 32 32 3 3 3 6 6 3 3 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 12 12 12 21 21 14 14 14 11 11 11 11 11 11 17 17 17 17 20 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 11 13 25 6 23 11 26 27 12 14 24 12 14 24 5 22 5 22 18 19 18 19 3 13 25 3 13 25 3 13 25 4 26 27 4 26 27 4 26 27 15 16 15 16 15 16 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 1 2 34 1 2 34 10 19 10 19 10 18 10 18 35 36 37 35 36 92.6301 -145.392 -25.6402 -2.538 179.3035 163.7699 -76.5909 45.435 139.9784 -96.4748 21.0566 -35.2751 88.2717 -154.1969 5.117 -173.3325 -179.847 1.7036 -179.7915 0.4785 0.1566 -179.5734 -58.0411 -176.2855 60.1123 178.3387 60.0942 -63.508 59.1065 -59.138 177.2599 -69.788 170.1049 50.6246 52.5369 -67.5702 172.9495 173.0663 52.9593 -66.5211 -39.2635 141.6623 79.932 -99.1422 -157.5879 23.338 -179.0948 2.3267 -0.0218 -178.6002 179.038 -0.34 -0.0453 -179.4233 0.1145 -179.7048 178.6852 -1.1341 0.0166 179.6929 179.3894 -0.9343 -77.7733 44.0291 165.2294 100.6841 -137.5136 -16.3133 -179.8671 -0.146 -0.0432 179.6778 179.8018 0.0806 0.1174 -179.6038 87.1816 -31.8918 -154.8234 -90.9004 150.0262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.920858 0.000000 5.228634 6.282630 0.000000 6.387294 5.277106 4.302595 0.000000 3.097908 3.096878 4.438072 4.404918 0.000000 7.331992 8.269585 2.310178 5.295128 6.678813 0.000000 11.881336 12.122283 7.044024 7.542422 9.763689 6.116387 0.000000 11.304535 11.797714 6.862360 7.860077 9.085185 6.496485 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1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22401 0.97427 1.01152 1.09084 0.91007 1.80036 1.79607 1.79158 0.22734 0.22771 0.22796 0.89500 0.84045 0.78482 0.89538 0.77679 0.67406 0.74384 1.22401 0.97425 1.01155 1.09062 0.90986 1.79481 1.79063 1.80260 0.22788 0.22808 0.22705 0.82350 0.77217 0.92489 0.77711 0.65249 0.91771 1.13230 0.85931 0.94632 0.88936 1.22762 1.00067 1.23239 0.39401 0.13624 0.40259 1.13226 0.85959 0.93843 0.90217 1.35457 1.10844 1.00986 0.52903 0.36020 0.25948 1.13248 0.85920 0.97477 0.84244 1.30126 1.04091 1.05623 0.42427 0.30748 0.25546 1.13249 0.85917 0.97564 0.84777 1.04295 1.31016 1.04585 0.27618 0.42768 0.28707 1.13267 0.85888 0.98567 0.92154 1.15971 1.05590 1.10446 0.32667 0.36512 0.28883 1.13267 0.85889 0.98551 0.92105 1.33685 1.04262 0.94119 0.42436 0.35806 0.19927 1.15914 0.83113 0.82586 0.70717 0.96398 1.12234 1.03599 0.11045 0.38275 0.22274 1.15952 0.83050 0.89807 0.58208 1.02482 0.98310 0.96466 0.16970 0.29921 0.05332 1.17428 0.81399 0.73113 0.59740 0.77745 0.87842 0.97032 0.00148 0.02954 0.15592 1.17432 0.81388 0.73756 0.63943 0.90738 0.75492 0.93419 0.10549 0.01705 0.18825 1.17433 0.81381 0.75951 0.37409 0.90674 0.77302 0.94037 -0.15764 0.22625 -0.34684 1.17432 0.81416 0.74429 0.61810 0.98027 0.91732 0.72470 0.22503 0.16892 0.01616 1.17430 0.81396 0.74870 0.54835 0.93653 0.77479 0.94076 0.10660 0.21663 0.10077 1.17435 0.81395 0.75571 0.55404 0.92238 0.75646 0.95500 0.06507 0.19260 0.19897 1.17445 0.81418 0.79048 0.13553 0.88410 0.80477 0.83453 -0.00920 0.10856 0.07281 1.17434 0.81398 0.75286 0.57309 0.92171 0.75127 0.95931 0.08503 0.20773 0.15287 1.17434 0.81399 0.75423 0.55916 0.95028 0.74891 0.93401 0.15139 0.20410 0.09000 1.17428 0.81395 0.76950 0.31816 0.81086 0.85369 0.96151 -0.06946 0.20334 -0.20998 1.17456 0.81396 0.81348 0.19509 0.79549 0.86593 0.81287 0.10225 0.02101 0.10257 1.17437 0.81386 0.71616 0.97329 0.86450 0.84235 0.90307 0.15660 0.16061 0.24273 1.17413 0.81429 0.72787 0.70717 0.94621 0.89035 0.93023 0.20832 0.16303 0.20273 0.51247 0.20778 0.51628 0.19567 0.52128 0.25875 0.51983 0.23283 0.49715 0.18557 0.51803 0.21699 0.51680 0.21783 0.51056 0.19875 0.51050 0.19947 0.49508 0.13722 0.51286 0.16276 0.50757 0.24606 0.50699 0.24122 0.50765 0.24320 3.1194 -1.0988 3.3535 4.7100 -204.9157 -135.7686 -147.9748 -4.8450 9.5028 10.9217 -42.0293 27.1177 14.9115 -4.8450 9.5028 10.9217 -98.9103 1.6163 29.4803 -70.6804 -80.4230 97.8304 -95.3190 -0.0346 18.3110 -3.9940 -14686.2854 -1848.3657 -994.0296 88.7918 136.9758 -71.6988 84.3708 91.3443 -0.6975 -2451.5643 -2336.5510 -503.9809 62.7882 97.1519 -42.4382 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065097 0.000000 4.676019 6.383463 0.000000 6.487703 6.154211 4.221821 0.000000 3.392660 3.144338 4.322913 4.654729 0.000000 4.198628 5.815066 2.336349 4.315336 4.946088 0.000000 11.671237 12.413086 7.278394 7.157523 9.670670 8.924375 0.000000 11.139814 12.177538 6.924263 7.821131 9.202014 8.960562 2.281029 0.000000 3.568066 3.909573 2.863818 2.965312 2.332150 2.913221 8.692503 8.621727 0.000000 10.765161 11.664371 6.419779 6.853756 8.812981 8.274155 1.291199 1.290882 7.985180 0.000000 4.773889 5.178434 2.480240 2.417625 2.849785 3.447676 7.274812 7.208922 1.471854 6.560359 0.000000 5.360116 6.363251 1.497674 2.830168 4.201407 2.788330 6.510215 6.515666 2.470899 5.807317 1.558007 0.000000 6.705342 7.683084 2.422315 3.432981 5.184067 4.133271 5.025343 5.025507 3.834048 4.289305 2.563199 1.518167 0.000000 5.986589 5.685704 3.856676 1.473972 3.582654 4.570282 6.975812 7.259429 2.489485 6.467966 1.539435 2.558540 3.057967 0.000000 7.011455 8.222232 2.828454 4.680067 5.427568 4.994113 4.805914 4.183309 4.595724 3.781878 3.323389 2.552608 1.418720 3.979281 0.000000 7.887998 8.598737 3.658372 3.356969 6.249944 4.919653 4.182737 4.805050 4.741526 3.781220 3.480765 2.537840 1.417702 3.400982 2.452875 0.000000 2.781846 2.797178 3.771792 4.099643 1.261411 3.881506 9.705654 9.425146 1.379274 8.914298 2.480284 3.672166 4.925157 3.371074 5.427554 5.941033 0.000000 8.388116 9.530452 4.189331 5.608584 6.637962 6.306668 3.653049 2.776422 5.931759 2.496797 4.580142 3.846604 2.453496 4.947511 1.407652 2.835316 6.747154 0.000000 9.139490 9.859865 4.794306 4.555120 7.330757 6.248783 2.775059 3.651911 6.046926 2.495715 4.697019 3.837890 2.454210 4.492304 2.836780 1.408454 7.170181 2.470797 0.000000 9.335447 10.256286 4.980882 5.532574 7.476053 6.819652 2.381650 2.381623 6.526457 1.485804 5.121738 4.321522 2.803505 5.138424 2.424843 2.424021 7.494235 1.412150 1.411420 0.000000 4.111677 6.119816 1.403617 4.737012 4.735048 1.255136 8.455261 8.208439 3.058682 7.665841 3.296037 2.479438 3.649883 4.656576 4.199369 4.691664 3.894664 5.522906 5.909946 6.234354 0.000000 1.880820 1.845095 4.627031 5.099063 2.472851 4.025311 11.073857 10.827233 2.428941 10.298772 3.822603 4.763566 6.164365 4.683512 6.732111 7.154536 1.541081 8.099793 8.457316 8.849389 4.277544 0.000000 4.108325 6.693545 2.396986 6.216624 5.437692 2.466700 9.297351 8.765124 4.232773 8.401565 4.542187 3.795711 4.739211 6.003355 4.926742 5.877017 4.729494 6.164487 6.954232 7.054344 1.507116 4.892100 0.000000 4.757644 5.267450 2.717987 3.367821 2.428355 4.163799 7.290359 6.910274 2.084388 6.438581 1.106276 2.196148 2.813552 2.151324 3.083583 3.920283 2.540041 4.296898 4.936626 5.065720 3.725943 4.025681 4.710796 0.000000 5.651670 6.528786 2.127063 2.488220 4.817377 2.389312 6.815121 7.131704 2.709111 6.284026 2.182196 1.104724 2.173003 2.818749 3.439725 2.659582 4.061149 4.607274 4.055166 4.825202 2.556405 4.925154 4.020618 3.098236 0.000000 6.843032 6.645383 4.202042 2.134312 4.241729 5.310920 6.048098 6.340030 3.436472 5.555118 2.182516 2.866503 2.778448 1.108084 3.524666 2.934634 4.253917 4.242455 3.762879 4.320162 5.228389 5.662220 6.516132 2.440024 3.284415 0.000000 5.890269 5.072571 4.636920 2.145154 3.154345 5.200811 7.853668 8.069723 2.656205 7.341418 2.161844 3.502984 4.093677 1.106728 4.866017 4.481228 3.125688 5.817751 5.497590 6.070208 5.338183 4.404248 6.619614 2.507129 3.776785 1.806487 0.000000 3.654171 4.151073 2.939157 2.991450 3.250471 2.196110 8.984535 9.069694 1.025762 8.352117 2.144635 2.613301 4.098082 3.013524 5.035823 4.871306 2.107894 6.380845 6.251742 6.873300 2.730972 2.567349 4.002609 2.969724 2.449319 4.005811 3.305580 0.000000 6.333723 7.777265 2.535027 5.161026 4.944693 4.860528 5.778288 4.846390 4.407951 4.666093 3.330781 2.754956 2.176486 4.300872 1.093927 3.441209 5.028799 2.172440 3.930489 3.421387 3.887337 6.282199 4.370126 2.848101 3.775817 4.015438 5.052467 4.927891 0.000000 7.945959 8.451551 3.999010 2.772919 6.420087 4.731842 4.848331 5.779514 4.660814 4.667738 3.588443 2.728101 2.174573 3.282285 3.441254 1.094980 5.953763 3.930197 2.175218 3.422475 4.789295 7.049040 6.115363 4.282977 2.418241 3.033619 4.350251 4.618180 4.339623 0.000000 8.850956 10.109418 4.866380 6.608426 7.119562 7.096686 3.973567 2.429917 6.685410 2.691888 5.377442 4.741727 3.455687 5.824169 2.191634 3.927935 7.359383 1.093022 3.449622 2.169589 6.193274 8.714639 6.630948 4.919044 5.579922 5.101248 6.607898 7.202360 2.533218 5.022883 0.000000 10.070954 10.648736 5.762368 4.989180 8.225453 7.005367 2.428470 3.972491 6.863561 2.691066 5.551184 4.728770 3.456199 5.136665 3.929374 2.192672 8.029979 3.449976 1.092991 2.169312 6.790053 9.290737 7.881905 5.878363 4.768757 4.392330 6.108414 7.000401 5.023086 2.536864 4.333197 0.000000 7.202571 6.492193 5.207411 0.987864 5.206829 5.206642 7.461962 8.301499 3.740074 7.287652 3.278005 3.803580 4.265555 2.036119 5.479843 3.984083 4.727168 6.285220 5.024661 6.069295 5.701887 5.668255 7.184880 4.134065 3.440868 2.519394 2.347654 3.772298 6.015287 3.310787 7.281878 5.293653 0.000000 2.414666 2.407643 4.692909 4.888145 3.372936 3.557118 11.174015 11.111340 2.553949 10.483041 4.025438 4.759819 6.243104 4.798956 6.995346 7.104787 2.229829 8.376840 8.469865 9.008680 4.115237 1.098096 4.848924 4.493210 4.672510 5.852224 4.631455 2.249461 6.659427 6.852590 9.084405 9.233862 5.435422 0.000000 3.231469 6.026101 2.872269 6.529890 4.909934 2.988219 9.961832 9.293769 4.126294 9.002247 4.632788 4.240056 5.275642 6.148133 5.360073 6.520058 4.292690 6.641826 7.616655 7.645529 2.135152 4.317144 1.106218 4.643045 4.595261 6.720040 6.602604 4.036240 4.645086 6.786049 7.030787 8.590352 7.474541 4.445538 0.000000 4.943719 7.537603 2.506090 6.650289 5.923237 3.300671 8.786098 8.078589 4.868113 7.829050 4.881746 3.977255 4.588285 6.335661 4.507143 5.750061 5.388694 5.607717 6.656342 6.573011 2.165547 5.754509 1.100310 4.902646 4.358614 6.677111 7.029327 4.774923 3.896902 6.156684 5.951258 7.612986 7.636734 5.815740 1.787684 0.000000 4.531006 7.163543 3.301931 6.814118 6.300070 2.663738 10.004136 9.584062 4.947186 9.175322 5.393141 4.579775 5.553934 6.788838 5.855148 6.560095 5.468834 7.051776 7.652835 7.846192 2.144485 5.388431 1.100241 5.687009 4.580888 7.362229 7.412244 4.523414 5.383079 6.682126 7.547124 8.511252 7.757217 5.166353 1.786717 1.810703 0.000000 0.4462037 0.0905584 0.0849433 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= 253 253 253 253 253 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 76768 LenC2= 12399 LenP2D= 38368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 249 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1982.61909362254 -1981.83378525752 0.785308365025 -1975.85402562714 5.979759630374 -1975.85410001897 -0.000074391828 -1965.40024885499 10.453851163978 -1963.02887933098 2.371369524008 -1976.91422043605 -13.885341105062 -1981.14772418126 -4.233503745214 -1982.81160053386 -1.663876352605 -1982.98258807232 -0.170987538459 -1983.11928161210 -0.136693539779 -1983.15356379266 -0.034282180556 -1983.16214801365 -0.008584220996 -1983.17198661142 -0.009838597762 -1983.17349893436 -0.001512322944 -1983.17404072411 -0.000541789747 -1983.17449224437 -0.000451520259 -1983.17493619084 -0.000443946474 -1983.17523263836 -0.000296447521 -1983.17530154436 -0.000068906000 -1983.17532215228 -0.000020607918 -1983.17532498823 -0.000002835954 -1983.17532545529 -0.000000467060 -1983.17532549137 -0.000000036080 -1983.17532549872 -0.000000007342 -1983.17532550007 -0.000000001351 -1983.17532550022 -0.000000000156 -1983.17532550018 0.000000000037 -1983.17532550 28 1.977685763712e+03 -9.139820936227e+03 2.946199934888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22726843e+00 -4.32307059e-01 1.31935561e+00 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 17 17 8 8 8 8 8 8 7 7 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 0.014780462 -0.027206870 -0.026409208 0.026550660 0.028941988 0.012385653 0.026599838 -0.001068680 -0.019566602 0.004576099 -0.021737686 0.025739382 -0.009668784 0.024699643 -0.034433389 -0.024291617 0.007834750 0.031612428 -0.028444269 -0.000412596 0.042792094 -0.006998936 0.007978780 -0.050745611 0.010677427 -0.005499699 -0.001180835 -0.004187798 0.000683020 -0.000736041 0.000391534 -0.000258201 -0.000728225 -0.007350278 0.026342431 0.015827486 0.028456827 0.007677958 0.013106350 -0.009883700 0.008672783 -0.017604006 -0.007814445 0.002815548 -0.013586923 -0.013843497 0.006385784 0.008680659 -0.012527445 -0.018439812 0.030671833 0.003993954 0.000909876 -0.020251679 -0.003276779 -0.000928601 0.020918144 0.024914772 -0.005336968 0.004797230 0.013705522 -0.037262266 -0.021830898 -0.018124040 -0.006588883 0.014722436 -0.003679788 -0.006753793 0.001276021 -0.001409728 0.003162812 -0.005498228 -0.003102579 0.002346956 0.007329669 -0.010195716 0.000356360 -0.009824492 0.006317728 0.000231927 -0.013069605 0.001158553 -0.001599547 0.004330353 0.004963221 -0.000592550 -0.003542134 0.002681230 -0.002417778 0.002976718 -0.007202989 0.001750239 -0.002235177 -0.007449087 0.001037988 -0.001084652 -0.000454855 0.010332129 0.011460500 0.001453117 -0.002471171 0.003227830 0.007385669 -0.000826132 -0.003772436 0.003906026 0.000138295 -0.007362875 -0.002606307 -0.002898035 0.001608230 0.050745611 0.014868858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1983.21740625755 -1983.21834196503 -0.000935707479 -1983.21833146049 0.000010504533 -1983.21834707246 -0.000015611970 -1983.21834874410 -0.000001671631 -1983.21840532059 -0.000056576492 -1983.21839672650 0.000008594092 -1983.21840618799 -0.000009461499 -1983.21840597222 0.000000215776 -1983.21840638357 -0.000000411355 -1983.21840642072 -0.000000037144 -1983.21840642173 -0.000000001010 -1983.21840642172 0.000000000004 -1983.21840642179 -0.000000000071 -1983.21840642186 -0.000000000060 -1983.21840642 15 1.975921858600e+03 -9.114771316857e+03 2.934939492651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22399 0.97454 1.01169 1.09112 0.91907 1.80235 1.78858 1.79574 0.22753 0.22885 0.22803 0.91584 0.73814 0.83276 0.96421 0.68411 0.80408 0.74386 1.22399 0.97457 1.01151 1.09352 0.91579 1.78844 1.79516 1.80318 0.22865 0.22792 0.22727 0.73908 0.82678 0.92925 0.67399 0.78103 0.95103 1.13242 0.85924 0.94969 0.91741 1.19177 1.02730 1.19104 0.38613 0.23071 0.39314 1.13233 0.85955 0.94052 0.91970 1.35303 1.12246 0.96620 0.54003 0.40041 0.24206 1.13254 0.85916 0.97728 0.85675 1.28596 1.03883 1.04767 0.43560 0.31399 0.27357 1.13252 0.85919 0.97174 0.86788 1.07459 1.25998 1.04811 0.37880 0.43300 0.24920 1.13277 0.85882 0.99176 0.93078 1.18856 1.02322 1.07315 0.36271 0.34803 0.29485 1.13277 0.85882 0.99196 0.93074 1.29216 1.08205 0.91046 0.41818 0.37921 0.20664 1.15917 0.83111 0.82591 0.72121 0.95949 1.11015 1.04194 0.12334 0.38070 0.22486 1.15967 0.83046 0.89532 0.64573 0.99989 0.96224 0.94487 0.18995 0.28471 0.05902 1.17435 0.81402 0.73670 0.56117 0.76811 0.86691 0.96511 0.01897 0.01186 0.15880 1.17441 0.81388 0.73687 0.68091 0.89415 0.74382 0.92076 0.08142 0.02339 0.16345 1.17440 0.81387 0.75703 0.43489 0.88308 0.78193 0.91902 -0.12088 0.17239 -0.27939 1.17442 0.81417 0.74367 0.63996 0.97460 0.90720 0.70089 0.23814 0.15072 0.02688 1.17437 0.81398 0.75112 0.57460 0.91146 0.78070 0.92398 0.09868 0.20928 0.11251 1.17438 0.81399 0.75160 0.58134 0.89863 0.77600 0.94215 0.06520 0.20814 0.19618 1.17451 0.81423 0.79017 0.18122 0.86725 0.80326 0.82421 -0.00578 0.10183 0.06827 1.17438 0.81401 0.75421 0.57423 0.90467 0.76149 0.94782 0.09329 0.19272 0.14313 1.17438 0.81402 0.75424 0.56930 0.92252 0.77154 0.92052 0.13628 0.21207 0.08880 1.17441 0.81398 0.76875 0.37405 0.78050 0.84149 0.94732 -0.04826 0.17452 -0.20488 1.17473 0.81400 0.81756 0.22509 0.73401 0.83393 0.84304 0.11884 0.05213 0.06377 1.17461 0.81384 0.72090 0.97771 0.81511 0.77710 0.90667 0.14004 0.14098 0.25163 1.17415 0.81433 0.72693 0.72060 0.95011 0.88532 0.91647 0.21490 0.16300 0.18834 0.50645 0.20203 0.50649 0.18768 0.51340 0.26383 0.51280 0.24103 0.48051 0.16663 0.51140 0.21487 0.51128 0.21274 0.50607 0.20517 0.50624 0.20533 0.48638 0.14810 0.50738 0.16351 0.49873 0.23846 0.50449 0.24329 0.50351 0.24492 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 Cl Cl O O O O O O N N 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 0.025503 0.064991 -0.278869 -0.476301 -0.221344 -0.275001 -0.204649 -0.202990 -0.377881 0.028123 -0.076005 -0.233051 0.463667 -0.370654 -0.350680 -0.407607 0.380831 -0.359961 -0.363661 0.378105 0.322889 -0.718601 -0.754149 0.291515 0.305834 0.222773 0.246162 0.352861 0.273732 0.275987 0.288766 0.288423 0.365511 0.329112 0.262819 0.252220 0.251578 0.00000 5.57702356e-01 -3.75234581e-01 1.35906040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4175 -0.9538 3.4544 3.8538 -203.4185 -137.2853 -147.5995 6.7100 4.9600 15.1735 -40.6507 25.4824 15.1683 6.7100 4.9600 15.1735 -66.9462 15.2281 43.8493 -61.8858 -71.8387 102.3133 -92.6678 25.6209 15.2326 13.1579 -14610.4083 -1953.8170 -1023.2636 1319.0701 -2.7782 822.6623 6.1775 16.8020 -11.0909 -2534.5899 -2332.0914 -514.1435 53.6480 3.7734 295.4896 0 -1983.2184064 3.255E-9 1.194E-5 -30.222801,18.9455715,11.2772294,4.988744,3.6876619,11.2811567 C01 [X(C13H14Cl2N2O6)] 0.5577024 -0.3752346 1.3590604 @ -0.000014346 -0.000001664 0.000002213 0.000004149 0.000007001 0.000006930 0.000033687 -0.000032394 -0.000008842 -0.000003154 -0.000004340 -0.000002660 0.000002336 -0.000028495 -0.000000021 0.000016951 -0.000008048 0.000010571 0.000004666 -0.000003712 -0.000007578 0.000004487 -0.000000279 0.000004439 -0.000018117 0.000000052 0.000018156 -0.000007795 0.000018973 -0.000007967 0.000015832 0.000000517 -0.000026470 -0.000001007 0.000022843 0.000026755 0.000023325 0.000004793 -0.000001321 -0.000027112 0.000003388 -0.000009162 0.000004282 0.000005768 -0.000001773 -0.000015883 0.000004953 0.000004538 0.000004166 0.000019416 0.000013505 -0.000005858 0.000001466 -0.000002716 0.000004440 -0.000000197 0.000008270 0.000004147 -0.000003000 -0.000011446 -0.000059400 0.000014229 0.000000291 -0.000007076 -0.000007526 -0.000009323 0.000014403 0.000015072 -0.000004492 0.000013325 0.000008185 0.000003093 0.000000182 0.000000289 -0.000001775 -0.000006486 -0.000002407 -0.000002228 0.000003657 0.000000442 0.000008780 -0.000005140 -0.000024812 -0.000004966 0.000002109 0.000000297 -0.000001365 0.000004967 -0.000001500 0.000002503 0.000001157 0.000003078 -0.000003945 -0.000002362 0.000002404 -0.000002682 0.000006396 0.000001502 0.000005321 0.000002832 -0.000006631 0.000004437 0.000005055 -0.000002870 -0.000009683 -0.000002065 -0.000002578 0.000000335 -0.000000754 -0.000004218 0.000000278 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000083948 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H14Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.0548999999998 0 1 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5459.inp" -scrdir="/scratch/" chk=000083948-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 000083948 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 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 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| 0.000152 0.000045 0.146171 0.027859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.026337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.6915198825 274 632 274 94 94 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 37 37 37 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.065097 0.000000 4.676020 6.383463 0.000000 6.487703 6.154211 4.221820 0.000000 3.392660 3.144337 4.322914 4.654729 0.000000 4.198628 5.815066 2.336350 4.315336 4.946089 0.000000 11.671238 12.413086 7.278394 7.157523 9.670671 8.924375 0.000000 11.139814 12.177538 6.924263 7.821131 9.202014 8.960562 2.281029 0.000000 3.568066 3.909572 2.863819 2.965312 2.332150 2.913222 8.692504 8.621727 0.000000 10.765161 11.664371 6.419778 6.853756 8.812981 8.274155 1.291200 1.290883 7.985179 0.000000 4.773889 5.178434 2.480239 2.417626 2.849786 3.447676 7.274813 7.208922 1.471854 6.560358 0.000000 5.360117 6.363251 1.497674 2.830167 4.201408 2.788331 6.510215 6.515665 2.470900 5.807316 1.558007 0.000000 6.705343 7.683084 2.422314 3.432981 5.184067 4.133272 5.025343 5.025507 3.834048 4.289304 2.563199 1.518167 0.000000 5.986590 5.685704 3.856676 1.473971 3.582654 4.570282 6.975812 7.259429 2.489485 6.467966 1.539436 2.558540 3.057967 0.000000 7.011455 8.222232 2.828454 4.680066 5.427568 4.994113 4.805914 4.183309 4.595724 3.781877 3.323389 2.552607 1.418719 3.979281 0.000000 7.887997 8.598736 3.658371 3.356969 6.249944 4.919653 4.182738 4.805050 4.741526 3.781220 3.480765 2.537839 1.417702 3.400982 2.452875 0.000000 2.781846 2.797178 3.771792 4.099643 1.261411 3.881506 9.705654 9.425146 1.379273 8.914297 2.480284 3.672166 4.925157 3.371074 5.427553 5.941032 0.000000 8.388116 9.530452 4.189331 5.608584 6.637963 6.306669 3.653049 2.776422 5.931760 2.496796 4.580142 3.846604 2.453496 4.947511 1.407653 2.835317 6.747154 0.000000 9.139490 9.859864 4.794305 4.555120 7.330758 6.248783 2.775059 3.651911 6.046927 2.495714 4.697019 3.837889 2.454209 4.492304 2.836779 1.408454 7.170181 2.470797 0.000000 9.335448 10.256286 4.980882 5.532574 7.476054 6.819653 2.381651 2.381623 6.526457 1.485804 5.121738 4.321522 2.803505 5.138424 2.424843 2.424021 7.494235 1.412149 1.411420 0.000000 4.111678 6.119817 1.403618 4.737012 4.735049 1.255137 8.455261 8.208439 3.058683 7.665840 3.296037 2.479439 3.649883 4.656576 4.199368 4.691664 3.894664 5.522906 5.909945 6.234354 0.000000 1.880820 1.845095 4.627031 5.099063 2.472851 4.025310 11.073857 10.827233 2.428941 10.298771 3.822602 4.763566 6.164365 4.683512 6.732110 7.154535 1.541082 8.099793 8.457316 8.849389 4.277544 0.000000 4.108324 6.693545 2.396986 6.216624 5.437693 2.466700 9.297352 8.765125 4.232774 8.401566 4.542187 3.795711 4.739211 6.003355 4.926743 5.877017 4.729493 6.164487 6.954232 7.054344 1.507116 4.892099 0.000000 4.757644 5.267450 2.717987 3.367821 2.428355 4.163799 7.290359 6.910274 2.084388 6.438581 1.106276 2.196148 2.813552 2.151324 3.083582 3.920283 2.540041 4.296898 4.936626 5.065720 3.725943 4.025681 4.710796 0.000000 5.651670 6.528785 2.127062 2.488219 4.817377 2.389313 6.815121 7.131704 2.709111 6.284026 2.182195 1.104723 2.173003 2.818748 3.439724 2.659581 4.061148 4.607274 4.055166 4.825202 2.556406 4.925153 4.020619 3.098236 0.000000 6.843032 6.645383 4.202042 2.134312 4.241729 5.310921 6.048099 6.340031 3.436472 5.555118 2.182517 2.866504 2.778448 1.108084 3.524666 2.934634 4.253917 4.242455 3.762879 4.320162 5.228390 5.662220 6.516132 2.440024 3.284414 0.000000 5.890268 5.072570 4.636920 2.145154 3.154345 5.200811 7.853669 8.069723 2.656204 7.341417 2.161844 3.502984 4.093677 1.106728 4.866016 4.481228 3.125688 5.817751 5.497590 6.070208 5.338183 4.404247 6.619614 2.507128 3.776784 1.806487 0.000000 3.654172 4.151072 2.939157 2.991450 3.250471 2.196111 8.984534 9.069693 1.025762 8.352116 2.144635 2.613301 4.098081 3.013523 5.035822 4.871305 2.107894 6.380844 6.251741 6.873300 2.730972 2.567349 4.002609 2.969724 2.449318 4.005810 3.305579 0.000000 6.333723 7.777265 2.535027 5.161025 4.944693 4.860528 5.778289 4.846391 4.407951 4.666093 3.330781 2.754956 2.176487 4.300872 1.093927 3.441210 5.028798 2.172441 3.930489 3.421388 3.887337 6.282198 4.370126 2.848101 3.775817 4.015438 5.052466 4.927890 0.000000 7.945959 8.451551 3.999010 2.772919 6.420087 4.731842 4.848331 5.779515 4.660814 4.667738 3.588443 2.728100 2.174572 3.282285 3.441253 1.094980 5.953763 3.930197 2.175218 3.422475 4.789295 7.049040 6.115363 4.282977 2.418241 3.033620 4.350251 4.618180 4.339623 0.000000 8.850956 10.109418 4.866380 6.608426 7.119562 7.096686 3.973568 2.429917 6.685410 2.691888 5.377442 4.741727 3.455688 5.824169 2.191635 3.927935 7.359382 1.093022 3.449622 2.169590 6.193274 8.714639 6.630949 4.919045 5.579922 5.101249 6.607898 7.202360 2.533219 5.022883 0.000000 10.070954 10.648735 5.762367 4.989179 8.225454 7.005367 2.428470 3.972491 6.863562 2.691066 5.551184 4.728770 3.456199 5.136665 3.929373 2.192672 8.029979 3.449975 1.092991 2.169312 6.790053 9.290736 7.881905 5.878363 4.768757 4.392330 6.108414 7.000400 5.023087 2.536864 4.333197 0.000000 7.202571 6.492193 5.207411 0.987865 5.206829 5.206642 7.461962 8.301500 3.740074 7.287652 3.278006 3.803580 4.265555 2.036119 5.479843 3.984083 4.727168 6.285221 5.024661 6.069295 5.701887 5.668255 7.184880 4.134065 3.440868 2.519395 2.347655 3.772298 6.015288 3.310787 7.281878 5.293653 0.000000 2.414667 2.407642 4.692909 4.888144 3.372936 3.557118 11.174015 11.111339 2.553948 10.483040 4.025437 4.759820 6.243104 4.798955 6.995345 7.104786 2.229829 8.376840 8.469864 9.008679 4.115237 1.098096 4.848924 4.493210 4.672509 5.852224 4.631454 2.249461 6.659426 6.852590 9.084404 9.233862 5.435421 0.000000 3.231469 6.026100 2.872270 6.529889 4.909934 2.988219 9.961833 9.293769 4.126294 9.002247 4.632787 4.240056 5.275642 6.148133 5.360073 6.520057 4.292689 6.641826 7.616655 7.645529 2.135152 4.317143 1.106218 4.643045 4.595261 6.720040 6.602603 4.036239 4.645086 6.786049 7.030787 8.590352 7.474541 4.445537 0.000000 4.943719 7.537603 2.506091 6.650288 5.923238 3.300671 8.786098 8.078589 4.868113 7.829050 4.881746 3.977255 4.588285 6.335662 4.507143 5.750060 5.388694 5.607718 6.656342 6.573011 2.165547 5.754509 1.100310 4.902646 4.358614 6.677111 7.029326 4.774923 3.896902 6.156684 5.951258 7.612986 7.636734 5.815740 1.787685 0.000000 4.531006 7.163543 3.301931 6.814117 6.300070 2.663737 10.004136 9.584062 4.947186 9.175321 5.393140 4.579775 5.553934 6.788838 5.855148 6.560094 5.468833 7.051776 7.652835 7.846192 2.144484 5.388430 1.100241 5.687009 4.580887 7.362229 7.412243 4.523413 5.383078 6.682125 7.547124 8.511252 7.757217 5.166353 1.786717 1.810702 0.000000 C13H14Cl2N2O6 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 0 351.0548999999998 AuxInfo=1/0/N:23,15,16,18,19,14,21,13,20,11,12,22,17,1,2,9,10,4,6,5,7,8,3/E:(2,3)(4,5)(14,15)(21,22)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.3,19.1,20.1,21.1,22.1/rA:37ClClOOO1O1O1O1NNCCC3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s3s11;s12;s4s11;s13;s13;s5s9;s15;s16;s10s18s19;s3s6;s1s2s17;s21;s11;s12;s14;s14;s9;s15;s16;s18;s19;s4;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4462037 0.0905584 0.0849433 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= 15225 NPrTT= 76768 LenC2= 12399 LenP2D= 38368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.80D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 247 248 249 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1982.66026199328 -1981.76353154566 0.896730447625 -1975.95407174881 5.809459796846 -1975.95404631315 0.000025435665 -1964.57209943508 11.381946878069 -1906.78213175168 57.789967683397 -1972.62269609233 -65.840564340650 -1959.95099644022 12.671699652108 -1982.21832847522 -22.267332035004 -1979.41135709482 2.806971380409 -1982.76073624896 -3.349379154142 -1982.93335432764 -0.172618078681 -1983.17282007041 -0.239465742767 -1983.19734605080 -0.024525980391 -1983.20714267779 -0.009796626998 -1983.21689143123 -0.009748753433 -1983.21824698368 -0.001355552447 -1983.21834575025 -0.000098766572 -1983.21834581487 -0.000000064625 -1983.21834877954 -0.000002964669 -1983.21834882644 -0.000000046898 -1983.21834910169 -0.000000275253 -1983.21835073781 -0.000001636119 -1983.21833898453 0.000011753277 -1983.21835885748 -0.000019872944 -1983.21835927870 -0.000000421224 -1983.21835931489 -0.000000036192 -1983.21835932526 -0.000000010363 -1983.21835932547 -0.000000000217 -1983.21835932553 -0.000000000056 -1983.21835932555 -0.000000000015 -1983.21835933 31 1.975922190046e+03 -9.114771835404e+03 2.934939766150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131134. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.96D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.53D+02 3.38D+00. 111 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.40D-01 8.49D-02. 111 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.29D-03 3.88D-03. 100 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 4.97D-07 1.01D-04. 19 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.33D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 5.39D-15 6.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 566 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.140 -12.336 165.221 -7.246 -18.781 162.740 433.176 -26.432 290.125 -11.700 -74.763 408.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4250.500S 2017-06-15T01:19:01.000+02:00 -100.72221 -100.72120 -18.83421 -18.80909 -18.80900 -18.79410 -18.78897 -18.76240 -14.21971 -14.05670 -10.06009 -10.03730 -10.03632 -9.99960 -9.98830 -9.98066 -9.97804 -9.96111 -9.95106 -9.95068 -9.94622 -9.94592 -9.92556 -9.20067 -9.19982 -7.02703 -7.02637 -7.01295 -7.01200 -7.01195 -7.01090 -1.11832 -1.03561 -0.98035 -0.96308 -0.96086 -0.95822 -0.87953 -0.83308 -0.83045 -0.77702 -0.76152 -0.73772 -0.72029 -0.71189 -0.67837 -0.65237 -0.62980 -0.59720 -0.58251 -0.56713 -0.55350 -0.53637 -0.50949 -0.49926 -0.49219 -0.48112 -0.47720 -0.47010 -0.46036 -0.45736 -0.44281 -0.43563 -0.43304 -0.42896 -0.42337 -0.41821 -0.41513 -0.40950 -0.39729 -0.39030 -0.38106 -0.37316 -0.36663 -0.36056 -0.35657 -0.35002 -0.34552 -0.32526 -0.31738 -0.29946 -0.28887 -0.28457 -0.27855 -0.27814 -0.27642 -0.27093 -0.26765 -0.26511 -0.25801 -0.25478 -0.24701 -0.24592 -0.23381 -0.14799 -0.09209 -0.07875 -0.07481 -0.06700 -0.06403 0.00220 0.01181 0.02935 0.04490 0.05322 0.06571 0.07185 0.08470 0.08660 0.09106 0.09608 0.10402 0.11111 0.11605 0.12052 0.12896 0.13160 0.13430 0.13839 0.14141 0.14690 0.15613 0.16003 0.16410 0.16673 0.17883 0.18323 0.19603 0.20501 0.21607 0.22217 0.23686 0.23751 0.24320 0.25070 0.25855 0.26631 0.27067 0.28372 0.28691 0.29604 0.30111 0.30846 0.31266 0.31474 0.31535 0.32123 0.33004 0.33873 0.34652 0.34730 0.35998 0.36500 0.37052 0.37930 0.38533 0.39207 0.40780 0.41142 0.42720 0.43330 0.44050 0.44780 0.45843 0.46359 0.48082 0.48395 0.50276 0.50421 0.52432 0.53054 0.54475 0.54662 0.55767 0.57125 0.57431 0.57659 0.58907 0.59447 0.60990 0.61565 0.62571 0.63247 0.64484 0.66755 0.66954 0.67506 0.68152 0.68664 0.69729 0.70467 0.71191 0.72699 0.73316 0.73736 0.76136 0.77051 0.78907 0.81055 0.81377 0.82634 0.83290 0.84605 0.85220 0.87796 0.88328 0.88599 0.89373 0.89882 0.91609 0.92661 0.94404 0.96354 0.98274 0.99662 1.01185 1.01719 1.03055 1.04328 1.05863 1.07623 1.08732 1.09767 1.11168 1.13475 1.13605 1.15936 1.17968 1.18367 1.21111 1.25675 1.28000 1.32893 1.35756 1.39969 1.43742 1.52860 1.53829 1.62683 1.63258 1.67234 1.73263 1.75440 5.86207 5.87371 5.87893 5.88361 5.89718 5.91430 8.60514 8.68222 22.28363 22.34229 22.37002 22.47327 22.51483 22.52030 22.53937 22.57783 22.59287 22.61191 22.63161 22.69234 22.74396 31.33471 31.47057 41.44018 41.44308 41.49860 41.51047 41.52884 41.54561 217.47997 217.55715 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 Cl Cl O O O O O O N N 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 0.025486 0.065010 -0.278913 -0.476294 -0.221347 -0.275030 -0.204655 -0.202983 -0.377915 0.028151 -0.075985 -0.233248 0.463790 -0.370591 -0.350703 -0.407602 0.380934 -0.360003 -0.363599 0.377974 0.323050 -0.718652 -0.754068 0.291533 0.305871 0.222756 0.246154 0.352816 0.273702 0.275988 0.288778 0.288423 0.365512 0.329107 0.262779 0.252212 0.251562 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 20 21 22 23 Cl Cl O O O O O O N N C C C C C C C C C C C C C 0.025486 0.065010 -0.278913 -0.110782 -0.221347 -0.275030 -0.204655 -0.202983 -0.025099 0.028151 0.215549 0.072623 0.463790 0.098319 -0.077001 -0.131614 0.380934 -0.071225 -0.075176 0.377974 0.323050 -0.389545 0.012485 0.00000 -6.04702367e-01 -7.21398610e-02 1.38847061e+00 2.76140012e+02 -1.23364432e+01 1.65221436e+02 -7.24620352e+00 -1.87807653e+01 1.62739725e+02 -8.5673 -7.1555 0.0017 0.0020 0.0025 4.0659 11.7583 19.5634 22.1686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9731 19.3029 22.0226 26.2671 27.4890 49.3435 59.2847 66.2620 84.0273 86.9490 90.0856 106.0139 128.1905 146.3216 168.3477 193.8099 203.3964 224.8126 232.0661 257.9898 262.0184 282.7645 291.9457 305.2211 346.4999 371.5927 407.7595 431.2062 446.7328 482.5974 515.5810 525.5723 559.5502 569.9715 600.4678 619.0059 629.3186 651.8434 663.6891 671.2904 691.5424 723.6123 744.9342 754.9714 777.8640 830.3299 854.9823 862.6171 872.8499 885.3632 924.3135 942.7810 970.3943 990.5504 998.6340 1001.3325 1008.8674 1027.0780 1047.8739 1072.9339 1091.3147 1111.0487 1112.3166 1170.2846 1171.2708 1182.5015 1184.6837 1198.7880 1215.5389 1222.0091 1233.1971 1254.8387 1293.3858 1296.3285 1323.0024 1328.2508 1348.5507 1371.1581 1387.3942 1400.0983 1402.5381 1422.8278 1451.8224 1453.9612 1474.9701 1481.9444 1499.8109 1597.8708 1611.1479 1632.9544 1636.3945 2980.4560 3004.2940 3031.7535 3044.4322 3051.6876 3100.8320 3113.4979 3144.7205 3151.6657 3163.4264 3183.8140 3187.4082 3487.9015 3600.7103 7.5782 14.0789 9.5182 5.7838 9.9609 2.9378 1.3591 5.8841 5.8471 4.4227 8.0105 6.4524 8.8630 8.1202 10.5116 7.8468 5.9690 11.1603 4.7844 5.6100 1.2379 7.0377 6.4796 4.8137 4.5486 5.7317 2.8910 4.2613 4.3532 5.7687 5.3578 3.1116 2.5759 4.0528 8.2646 1.9608 4.6752 4.6919 6.0854 5.0316 5.3909 6.1540 4.5942 8.2954 8.3136 4.5077 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