Gaussian 09 GINC-KIMIK2073 CBGUSER 000208542 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 271.6585999999998 0 1 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11340.inp" -scrdir="/scratch/" chk=000208542.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208542 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 32 16 16 14 14 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 34.9688527 31.9720718 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 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 0 0 0 2 2 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 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 2 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 6 13 7 9 10 8 27 8 19 20 21 22 11 23 24 12 25 26 28 29 30 31 32 33 14 15 16 34 17 35 18 36 18 37 1.7239 1.4535 1.4491 1.7167 1.7304 1.4963 1.5012 1.5016 1.4815 1.0267 1.5471 1.1208 1.1069 1.113 1.1155 1.5297 1.1116 1.1128 1.5286 1.1117 1.1133 1.0986 1.0959 1.0945 1.0954 1.1055 1.0939 1.3986 1.3994 1.3981 1.0968 1.3973 1.0981 1.3973 1.0901 1.398 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 9 2 2 8 5 5 5 8 8 19 6 6 6 7 7 21 5 5 5 11 11 23 5 5 5 12 12 25 9 9 9 28 28 29 10 10 10 31 31 32 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 13 6 13 13 9 10 10 8 27 27 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 119.5227 109.3307 108.4485 104.595 110.3298 103.3794 111.1665 111.8136 111.6403 118.5972 117.2393 112.8564 106.5996 110.2626 113.8527 109.5557 110.863 105.7059 113.5728 108.3604 109.3436 110.1997 109.6085 105.4286 110.0368 112.813 108.2103 110.0676 108.935 106.6406 110.3627 112.5832 107.649 110.0262 109.3245 106.761 110.8666 112.0076 111.0548 106.8543 107.9705 107.8896 111.1474 111.7855 111.103 106.9613 108.2384 107.4042 119.7338 119.7161 120.5489 120.0926 120.2766 119.6289 120.1143 120.1839 119.6999 118.4778 120.7355 120.7867 118.4657 120.7692 120.765 118.8638 118.8373 122.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 13 13 3 3 4 4 6 6 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 2 2 2 27 27 27 5 5 5 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 15 15 2 2 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 27 8 27 8 27 14 15 14 15 14 15 8 19 20 8 19 20 11 23 24 11 23 24 12 25 26 12 25 26 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 -39.8715 101.2259 -168.9928 -27.8954 75.4788 -143.4238 -159.658 19.94 -27.0039 152.5941 84.3634 -96.0385 -98.3501 142.8095 24.2068 136.1336 17.2932 -101.3095 160.5891 -76.0691 41.6688 -73.798 49.5437 167.2817 -66.4931 56.8725 174.265 168.2521 -68.3823 49.0102 72.1784 -165.0188 -50.5885 -70.5256 52.2771 166.7074 -162.29 75.9254 -39.669 -42.989 -164.7736 79.632 73.2941 -48.4906 -164.0849 -50.0779 69.1805 -170.1142 -175.0101 -55.7517 64.9536 68.3976 -172.344 -51.6387 -58.6222 60.8138 -179.218 176.5393 -64.0247 55.9435 59.5977 179.0337 -60.9981 -179.9587 0.5435 0.4467 -179.0511 179.9247 -0.5717 -0.4807 179.023 -0.0979 -179.9724 179.4031 -0.4714 0.1641 -179.9689 -179.3419 0.525 179.8725 -0.2216 -0.253 179.6529 -179.9056 0.1884 0.2274 -179.6785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 222 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= 11935 NPrTT= 58403 LenC2= 10373 LenP2D= 32275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.89D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00235 0.00289 0.00387 0.00424 0.00490 0.00578 0.00756 0.01126 0.01567 0.01801 0.01840 0.02104 0.02110 0.02116 0.02118 0.02120 0.02121 0.02124 0.02128 0.04286 0.04372 0.04517 0.04826 0.05039 0.05415 0.05424 0.05478 0.05510 0.05565 0.05637 0.05740 0.09043 0.09340 0.09397 0.09471 0.09764 0.10522 0.11175 0.12442 0.12672 0.12793 0.12866 0.12993 0.13872 0.15756 0.15931 0.15993 0.16000 0.16014 0.16016 0.16030 0.16084 0.16198 0.16325 0.17142 0.19716 0.20270 0.21041 0.21980 0.22020 0.22662 0.23254 0.24316 0.24564 0.25000 0.25110 0.25332 0.26452 0.27262 0.29030 0.29775 0.29960 0.31709 0.32149 0.32291 0.32336 0.32346 0.32407 0.32511 0.32751 0.32967 0.33141 0.33259 0.33806 0.33898 0.34021 0.34042 0.34183 0.34227 0.34459 0.34616 0.34798 0.34843 0.35317 0.39056 0.41847 0.41995 0.43705 0.45840 0.46016 0.46982 0.51686 0.53291 0.95204 RFO step: Lambda=-3.69195712D-08. 1 2 3 0.00151297 0.00000109 0.00000000 0.00000037 0.00000002 0.00000002 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 A63 A64 A65 A66 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 3.43462 3.09460 3.07726 3.53326 3.55853 2.79389 2.80884 2.81072 2.81538 1.96543 2.92860 2.08525 2.11470 2.09349 2.08671 2.91216 2.11618 2.09192 2.91191 2.11486 2.08860 2.08623 2.08784 2.09033 2.08701 2.08884 2.09024 2.65457 2.65241 2.66868 2.06738 2.67118 2.06879 2.66738 2.06608 2.66375 2.06601 2.13112 1.95759 1.84821 1.81411 1.91104 1.76941 1.98125 1.98532 1.99217 1.99980 1.80333 1.98138 1.93445 1.91516 1.95664 1.88300 1.90593 1.86602 2.01337 1.84463 1.90018 1.93241 1.90426 1.86261 1.97484 1.94420 1.87882 1.91401 1.89291 1.85404 1.96544 1.94366 1.87926 1.91531 1.89790 1.85825 1.92287 1.95190 1.92792 1.88272 1.89905 1.87773 1.92013 1.95352 1.92630 1.88552 1.89725 1.87956 2.06582 2.05676 2.15996 2.05998 2.11001 2.11313 2.06075 2.09922 2.12302 2.07404 2.10584 2.10330 2.07339 2.10552 2.10426 2.07204 2.07300 2.13813 -0.33282 1.83162 -2.66840 -0.50397 1.63170 -2.48705 -2.94979 0.15488 -0.62163 2.48304 1.28754 -1.89098 -1.57208 2.63322 0.56255 2.39416 0.31627 -1.75440 2.65768 -1.45962 0.56636 -1.31186 0.85403 2.88001 -1.25131 0.90877 2.93978 2.72016 -1.40294 0.62807 1.34177 -2.80043 -0.80518 -0.72455 1.41643 -2.87151 3.10541 1.01192 -1.03298 -1.08060 3.10909 1.06419 0.94151 -1.15198 3.08630 -1.02416 1.06956 -3.12279 3.07672 -1.11274 0.97809 1.05907 -3.13040 -1.03956 -1.04483 1.05164 -3.13843 3.06265 -1.12408 0.96905 1.03645 3.13291 -1.05715 3.11575 -0.01368 0.01343 -3.11600 -3.11718 0.00320 -0.01466 3.10572 -0.00148 -3.14141 3.12792 -0.01200 0.00391 3.14112 -3.11617 0.02105 3.14015 -0.00878 -0.00311 3.13114 -3.14140 0.00754 0.00457 -3.12968 -0.00001 0.00002 0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00004 -0.00001 0.00000 0.00011 -0.00003 -0.00008 0.00005 0.00005 -0.00009 0.00006 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00004 0.00156 0.00164 0.00160 0.00169 0.00152 0.00161 -0.00079 -0.00074 -0.00079 -0.00075 -0.00049 -0.00044 -0.00017 -0.00004 -0.00013 -0.00050 -0.00038 -0.00047 -0.00056 -0.00061 -0.00057 -0.00023 -0.00029 -0.00024 0.00010 0.00007 0.00005 -0.00027 -0.00029 -0.00031 0.00000 0.00009 0.00029 -0.00012 -0.00004 0.00016 0.00045 0.00045 0.00016 0.00041 0.00041 0.00011 0.00036 0.00036 0.00006 0.00001 -0.00009 -0.00007 0.00002 -0.00009 -0.00006 0.00000 -0.00010 -0.00007 -0.00005 -0.00008 -0.00007 -0.00006 -0.00009 -0.00008 -0.00001 -0.00004 -0.00003 0.00005 -0.00001 0.00000 -0.00006 -0.00003 0.00010 0.00002 0.00015 -0.00002 -0.00003 0.00004 0.00004 -0.00001 0.00001 -0.00015 -0.00012 -0.00002 0.00002 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00003 3.43458 3.09462 3.07731 3.53308 3.55826 2.79386 2.80882 2.81070 2.81546 1.96534 2.92857 2.08530 2.11464 2.09349 2.08671 2.91218 2.11615 2.09193 2.91191 2.11486 2.08862 2.08621 2.08784 2.09031 2.08699 2.08884 2.09022 2.65457 2.65241 2.66867 2.06739 2.67117 2.06879 2.66733 2.06606 2.66370 2.06600 2.13116 1.95724 1.84820 1.81432 1.91099 1.76962 1.98140 1.98538 1.99225 1.99971 1.80345 1.98142 1.93452 1.91516 1.95670 1.88286 1.90588 1.86606 2.01313 1.84466 1.90012 1.93258 1.90422 1.86280 1.97474 1.94427 1.87884 1.91398 1.89297 1.85404 1.96544 1.94367 1.87928 1.91528 1.89792 1.85821 1.92287 1.95181 1.92802 1.88268 1.89905 1.87774 1.92017 1.95351 1.92632 1.88547 1.89723 1.87956 2.06593 2.05674 2.15989 2.06003 2.11006 2.11303 2.06081 2.09919 2.12299 2.07401 2.10584 2.10333 2.07335 2.10552 2.10431 2.07200 2.07299 2.13817 -0.33126 1.83326 -2.66680 -0.50228 1.63322 -2.48545 -2.95058 0.15414 -0.62243 2.48229 1.28705 -1.89142 -1.57224 2.63318 0.56242 2.39366 0.31590 -1.75487 2.65712 -1.46024 0.56579 -1.31209 0.85374 2.87976 -1.25122 0.90884 2.93983 2.71989 -1.40323 0.62776 1.34178 -2.80035 -0.80490 -0.72467 1.41639 -2.87135 3.10587 1.01238 -1.03283 -1.08020 3.10950 1.06430 0.94187 -1.15162 3.08636 -1.02415 1.06946 -3.12286 3.07674 -1.11283 0.97804 1.05907 -3.13050 -1.03963 -1.04488 1.05155 -3.13850 3.06259 -1.12416 0.96897 1.03644 3.13287 -1.05718 3.11580 -0.01369 0.01343 -3.11606 -3.11721 0.00330 -0.01465 3.10586 -0.00151 -3.14143 3.12797 -0.01196 0.00389 3.14114 -3.11631 0.02093 3.14013 -0.00876 -0.00312 3.13117 -3.14136 0.00753 0.00458 -3.12971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000010 0.006027 0.001513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.748644e-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 2 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 3 4 6 13 7 9 10 8 27 8 19 20 21 22 11 23 24 12 25 26 28 29 30 31 32 33 14 15 16 34 17 35 18 36 18 37 1.8175 1.6376 1.6284 1.8697 1.8831 1.4785 1.4864 1.4874 1.4898 1.0401 1.5498 1.1035 1.1191 1.1078 1.1042 1.5411 1.1198 1.107 1.5409 1.1191 1.1052 1.104 1.1048 1.1062 1.1044 1.1054 1.1061 1.4047 1.4036 1.4122 1.094 1.4135 1.0948 1.4115 1.0933 1.4096 1.0933 -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 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 3 3 3 4 4 6 7 7 9 2 2 8 5 5 5 8 8 19 6 6 6 7 7 21 5 5 5 11 11 23 5 5 5 12 12 25 9 9 9 28 28 29 10 10 10 31 31 32 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 2 2 2 2 2 2 5 5 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 13 6 13 13 9 10 10 8 27 27 8 19 20 19 20 20 7 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 122.1044 112.1616 105.8945 103.9411 109.4948 101.3799 113.5175 113.7503 114.1427 114.58 103.3229 113.5247 110.8356 109.7305 112.1074 107.8877 109.2016 106.9151 115.3577 105.6896 108.8725 110.7191 109.1063 106.7199 113.15 111.3947 107.6485 109.6645 108.4558 106.2287 112.6112 111.3633 107.6735 109.7392 108.7416 106.4698 110.1722 111.8355 110.4615 107.8718 108.8074 107.5861 110.0153 111.9284 110.3689 108.0321 108.7044 107.6909 118.3629 117.8438 123.7568 118.0284 120.8945 121.0734 118.0721 120.2766 121.6398 118.834 120.6559 120.51 118.7966 120.6376 120.5654 118.7189 118.774 122.5057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 13 13 3 3 4 4 6 6 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 2 2 2 27 27 27 5 5 5 19 19 19 20 20 20 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 15 15 2 2 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 27 8 27 8 27 14 15 14 15 14 15 8 19 20 8 19 20 11 23 24 11 23 24 12 25 26 12 25 26 7 21 22 7 21 22 6 21 22 6 21 22 6 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 -19.0689 104.944 -152.8881 -28.8752 93.4894 -142.4976 -169.0104 8.8742 -35.617 142.2676 73.7704 -108.3449 -90.0733 150.8725 32.2316 137.1753 18.1211 -100.5198 152.2737 -83.6302 32.45 -75.1641 48.9321 165.0123 -71.695 52.0686 168.4371 155.8538 -80.3826 35.9859 76.878 -160.4531 -46.1335 -41.5136 81.1553 -164.5252 177.9271 57.9789 -59.1855 -61.914 178.1378 60.9734 53.9444 -66.0037 176.8319 -58.6803 61.2811 -178.9227 176.2831 -63.7555 56.0407 60.68 -179.3586 -59.5624 -59.8641 60.2543 -179.8185 175.4767 -64.4049 55.5223 59.3843 179.5027 -60.5701 178.5194 -0.7835 0.7693 -178.5337 -178.6012 0.1834 -0.8402 177.9444 -0.0849 -179.9894 179.2167 -0.6877 0.2239 179.9731 -178.5432 1.206 179.9174 -0.5033 -0.1781 179.4013 -179.989 0.4319 0.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.6585999999998 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.220016 0.000000 6.820801 1.453548 0.000000 6.860038 1.449080 2.507683 0.000000 8.301726 4.529734 4.003396 5.795645 0.000000 6.823820 1.716721 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0.23668 0.51500 0.29281 0.51602 0.28392 0.51509 0.29499 0.51549 0.28281 0.48583 0.17736 0.51035 0.25900 0.51628 0.26894 0.51422 0.27337 0.51439 0.27843 0.50863 0.22418 0.51429 0.27374 0.50725 0.21066 0.50669 0.20439 0.51155 0.22011 0.51163 0.21970 -0.7525 -3.4947 -0.4057 3.5978 -113.5954 -140.1155 -117.2700 0.3680 2.3063 4.2699 10.0649 -16.4552 6.3903 0.3680 2.3063 4.2699 0.4939 -53.8170 -24.2957 -12.7182 -3.3004 -29.9545 -20.4810 -13.6988 8.8108 5.4051 -6268.8042 -1763.9774 -1549.2541 -235.0508 -720.5805 -302.7326 315.6942 -580.9526 240.6440 -1386.0120 -1364.0294 -576.0097 102.8569 -169.1437 -108.3574 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 0 271.6585999999998 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453305 0.000000 7.070620 1.637591 0.000000 7.153443 1.628417 2.857960 0.000000 9.592394 4.807797 4.324655 5.999113 0.000000 7.091280 1.869720 2.913338 2.759470 3.847591 0.000000 8.923978 3.516169 3.280196 4.569004 1.478463 2.568847 0.000000 7.589313 2.834230 3.147409 4.055842 2.493496 1.489836 1.549751 0.000000 10.550995 5.900072 5.665367 6.944499 1.486373 4.588509 2.479703 3.292343 0.000000 10.330988 5.485805 4.576992 6.670849 1.487367 4.944101 2.483833 3.708635 2.496003 0.000000 10.966998 7.052060 6.752401 8.240178 2.526891 5.739521 3.800048 4.330809 1.541051 3.187187 0.000000 9.562647 5.208272 3.985304 6.538540 2.519733 5.129507 3.130911 4.009302 3.822083 1.540917 4.320208 0.000000 4.570566 1.883093 2.813684 2.871318 5.867043 2.903675 4.821392 3.705849 6.946704 6.610927 7.834006 6.099834 0.000000 4.100203 2.834187 4.101739 3.220446 6.898645 3.484795 5.797764 4.529718 7.812810 7.796511 8.693343 7.411467 1.404740 0.000000 4.100325 2.825795 3.013520 4.050871 5.995246 3.845268 5.213936 4.198832 7.196386 6.547743 7.894212 5.758764 1.403597 2.476811 0.000000 2.785899 4.148314 5.217498 4.587388 7.923426 4.741624 6.959666 5.610148 8.827428 8.811809 9.548197 8.311020 2.414958 1.412207 2.849443 0.000000 2.785100 4.144008 4.416301 5.204815 7.152245 5.012896 6.482739 5.347398 8.287828 7.731062 8.827773 6.880853 2.415666 2.850508 1.413528 2.473410 0.000000 1.817522 4.635821 5.315432 5.394033 8.007477 5.352259 7.226184 5.929691 9.014331 8.756152 9.584841 8.054492 2.753047 2.430923 2.429938 1.411515 1.409594 0.000000 8.831327 3.129794 2.483875 4.180906 2.122502 2.822842 1.103464 2.160991 3.373900 2.499411 4.634447 2.730365 4.584025 5.706805 4.889356 6.897085 6.239565 7.094652 0.000000 9.649138 3.910156 3.920961 4.604040 2.164125 2.790502 1.119053 2.189697 2.599136 3.112392 4.105096 4.025342 5.406839 6.229215 6.011581 7.479347 7.300089 7.919163 1.785630 0.000000 7.864718 3.746555 4.238434 4.834553 2.748360 2.083162 2.200867 1.107829 3.055977 4.170078 3.921140 4.690864 4.377344 4.969431 4.899036 5.940610 5.882071 6.315717 3.090750 2.575794 0.000000 6.898181 2.899962 2.933437 4.390120 2.731332 2.122082 2.177464 1.104237 3.753211 3.734683 4.513807 3.650987 3.331041 4.318878 3.476009 5.227429 4.557227 5.299013 2.488213 3.098777 1.774964 0.000000 11.514556 6.452238 6.159501 7.331245 2.162803 5.208613 2.964066 4.067231 1.119835 2.708516 2.188681 4.216821 7.700206 8.575330 8.020228 9.673629 9.186216 9.922369 3.711882 2.748866 3.927733 4.646883 0.000000 10.209873 5.636726 5.716584 6.571473 2.105336 4.080091 2.520811 2.942051 1.106995 3.409932 2.163420 4.615293 6.634581 7.333563 7.053199 8.354094 8.109598 8.678077 3.585492 2.418572 2.421688 3.605788 1.781114 0.000000 11.001367 5.648754 4.712946 6.620787 2.162743 5.208202 2.717743 4.179111 2.952722 1.119134 3.892251 2.189006 7.013657 8.189677 7.077911 9.308982 8.349854 9.352228 2.536561 3.018452 4.717924 4.400289 2.758299 3.803170 0.000000 11.062401 6.529595 5.639728 7.743167 2.105223 5.867593 3.403092 4.532218 2.558552 1.105239 2.743766 2.165730 7.556918 8.723063 7.419638 9.677047 8.522951 9.561778 3.579568 3.941630 4.799934 4.517857 2.684205 3.631241 1.781957 0.000000 7.939452 2.339619 3.399005 2.641850 4.123039 1.040061 2.732894 2.130330 4.689407 5.201137 5.994776 5.588581 3.681281 4.106401 4.744687 5.437031 5.934066 6.193738 3.003187 2.526938 2.567923 3.006503 5.116186 4.105919 5.268340 6.133397 0.000000 10.162270 6.849781 6.627560 8.144172 2.783859 5.536016 3.953342 4.104914 2.183342 3.610375 1.103986 4.435379 7.376527 8.188914 7.349258 8.919011 8.155715 8.880358 4.800207 4.445397 3.599194 4.096651 3.106499 2.504727 4.498212 3.290454 5.954064 0.000000 11.462717 7.552399 7.021647 8.796016 2.829427 6.436027 4.268863 4.987837 2.205008 2.943893 1.104840 3.993216 8.355132 9.329039 8.277176 10.170982 9.217100 10.095510 4.910717 4.666922 4.760739 5.037061 2.575030 3.099891 3.662671 2.163587 6.723029 1.785524 0.000000 11.767209 7.882088 7.705983 8.973458 3.476314 6.427347 4.614600 5.105317 2.188659 4.158011 1.106154 5.385234 8.683194 9.444894 8.830284 10.299957 9.740109 10.411978 5.522163 4.712962 4.536777 5.408930 2.505231 2.502837 4.715255 3.652691 6.579272 1.797150 1.784026 0.000000 9.064768 5.457580 4.341043 6.931633 2.781255 5.300332 3.553642 4.076888 3.993786 2.181528 4.170285 1.104398 6.029570 7.315154 5.518715 8.065451 6.483320 7.677993 3.357248 4.566948 4.629892 3.484303 4.609427 4.739877 3.105074 2.497450 5.916901 4.035991 3.839604 5.269330 0.000000 8.884636 4.274371 2.933793 5.576708 2.813914 4.489034 2.867670 3.614939 4.267870 2.206453 5.015022 1.105368 5.228127 6.572652 4.934805 7.518766 6.141818 7.308320 2.157614 3.784496 4.493835 3.242131 4.682859 4.871584 2.581581 3.102246 4.960592 5.064595 4.870341 6.075170 1.788102 0.000000 10.352832 6.054863 4.680266 7.308727 3.470858 6.140302 4.106322 5.084815 4.641036 2.187325 5.039247 1.106107 6.970308 8.321328 6.546480 9.204921 7.641383 8.881161 3.591526 4.893799 5.783409 4.733313 4.860417 5.530982 2.501217 2.511422 6.547461 5.253389 4.512234 6.059008 1.796288 1.785609 0.000000 4.973427 2.949870 4.461717 2.847628 7.097537 3.375176 5.876567 4.652507 7.892122 8.077977 8.882081 7.868201 2.179064 1.094011 3.460660 2.187696 3.944232 3.433209 5.850283 6.113754 5.017124 4.698824 8.573485 7.307952 8.371298 9.027614 3.745298 8.458007 9.592069 9.553817 7.876250 7.026171 8.799057 0.000000 4.980230 2.924980 2.498269 4.314444 5.467928 3.998993 4.816592 4.068745 6.784333 5.810467 7.459212 4.863557 2.172096 3.457037 1.094756 3.943531 2.195470 3.436336 4.353363 5.712785 4.894083 3.246499 7.569204 6.805502 6.340677 6.672934 4.887320 6.976869 7.714366 8.460737 4.642003 4.027876 5.571522 4.346726 0.000000 2.913812 5.016661 6.211515 5.222308 8.807257 5.468236 7.815657 6.422461 9.616990 9.770849 10.332288 9.341886 3.416184 2.182702 3.942626 1.093321 3.458376 2.180527 7.818174 8.250770 6.640945 6.131386 10.458317 9.056948 10.256384 10.627262 6.063827 9.686631 11.016391 11.019538 9.094802 8.560921 10.257205 2.534356 5.036752 0.000000 2.914244 5.009316 4.998517 6.156164 7.556325 5.878051 7.056264 6.014598 8.730748 7.999490 9.135373 7.001485 3.416400 3.943666 2.183671 3.459023 1.093287 2.179354 6.775576 7.962394 6.548427 5.103842 9.653366 8.656728 8.681492 8.715564 6.834242 8.419922 9.423849 10.083838 6.495960 6.338119 7.670653 5.037421 2.545049 4.353217 0.000000 0.5397200 0.1336480 0.1234352 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= 226 226 226 226 226 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 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= 11935 NPrTT= 58403 LenC2= 10036 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.31D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1584.72512240736 -1584.76833279072 -0.043210383355 -1585.17403176311 -0.405698972387 -1585.25718922333 -0.083157460224 -1585.35628750296 -0.099098279628 -1585.36042499476 -0.004137491798 -1585.36177371276 -0.001348718004 -1585.36206804614 -0.000294333374 -1585.36208955768 -0.000021511539 -1585.36209063147 -0.000001073795 -1585.36203644594 0.000054185530 -1585.36203683588 -0.000000389939 -1585.36203667049 0.000000165384 -1585.36203688050 -0.000000210008 -1585.36203688508 -0.000000004577 -1585.36203688554 -0.000000000464 -1585.36203688565 -0.000000000103 -1585.36203688567 -0.000000000026 -1585.36203689 18 1.581169519708e+03 -7.034039603053e+03 2.216972621857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96051094e-01 -1.37493421e+00 -1.59625641e-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 17 16 8 8 7 7 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 0.029013197 -0.022568816 0.023707380 0.015153545 -0.109311923 -0.024913403 -0.127220659 0.055809428 0.113466958 0.088461389 0.121247097 -0.104392468 -0.017531361 0.009344634 -0.008949415 -0.017231527 -0.040024182 -0.027338640 0.003316736 0.002051744 0.014452640 0.005952647 -0.000476530 0.001293862 0.010666091 -0.003976595 0.003241860 0.003443530 -0.010878280 0.002133126 -0.000595598 -0.003797713 0.000179085 0.003320849 0.006990563 -0.001326952 0.034481394 -0.030222883 0.030462572 0.006187799 0.005166134 -0.014448235 -0.015945384 0.000805770 0.005940633 0.001863355 0.003178142 -0.005543488 -0.003558290 0.000097213 0.002834694 -0.014001628 0.009631663 -0.009685118 0.000452581 -0.012442910 -0.005708496 -0.003351272 -0.002452239 -0.003565618 0.002613518 0.003455363 0.001794279 -0.004769055 0.004774595 -0.003678791 -0.002555240 0.003599202 -0.000563223 -0.000397985 0.001724673 0.003514700 -0.002094696 0.002543248 -0.002923313 0.002774132 0.003775089 -0.002444992 0.007934610 0.009256875 0.002266589 0.004536470 -0.000150783 -0.000616032 -0.004495165 0.000733722 0.003524647 -0.004845466 -0.004598499 -0.003864236 0.002344765 -0.006694958 0.002320259 -0.001430315 0.000293756 0.001921726 -0.004297548 0.003069617 0.005879382 -0.001607940 0.000266234 0.000736015 0.001728644 0.001025387 -0.001131791 0.001948099 -0.000386145 -0.000360569 -0.000264225 -0.000857693 0.001784373 0.127220659 0.028296394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1585.43922876432 -1585.43924300258 -0.000014238262 -1585.43924013920 0.000002863386 -1585.43924319030 -0.000003051102 -1585.43924327146 -0.000000081160 -1585.43924327798 -0.000000006520 -1585.43924327980 -0.000000001823 -1585.43924328000 -0.000000000200 -1585.43924327999 0.000000000012 -1585.43924328 9 1.579472632020e+03 -6.862988858169e+03 2.132790519334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 402653184 MDV= 24466225 LenX= 24466225 LenY= 24411028 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 -100.723079 -88.307992 -18.772680 -18.771632 -14.042664 -13.988168 -9.995936 -9.973022 -9.953152 -9.951886 -9.949677 -9.949440 -9.941855 -9.923169 -9.922796 -9.917525 -9.884920 -9.876791 -9.202072 -7.899017 -7.027943 -7.014135 -7.013594 -5.918793 -5.917314 -5.916150 -0.981553 -0.886735 -0.846167 -0.838944 -0.830143 -0.792499 -0.722172 -0.715981 -0.688119 -0.683865 -0.646519 -0.621669 -0.595573 -0.574572 -0.559964 -0.556753 -0.508654 -0.503810 -0.473813 -0.458588 -0.447884 -0.437192 -0.432299 -0.428480 -0.420289 -0.418989 -0.402875 -0.395239 -0.386924 -0.379097 -0.373285 -0.366088 -0.353048 -0.351344 -0.344042 -0.334591 -0.319211 -0.317402 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2.351199 2.371555 2.572604 2.820123 2.889082 2.619347 2.538019 2.418828 2.582577 2.747191 2.853575 2.662064 2.579736 2.490346 2.585390 2.468281 2.723272 2.776285 2.791820 2.909607 3.057341 2.869678 2.991232 3.046891 2.971096 2.990583 2.948652 3.037502 2.928463 3.040658 2.860965 2.655900 2.652520 3.225150 2.585657 2.873187 2.653052 2.677762 2.706150 2.756643 2.676747 2.809588 2.725295 2.928211 3.348971 3.019036 2.795352 2.719168 4.177247 3.527605 3.271946 3.864394 4.710930 13.879816 13.819480 13.867050 16.518159 16.513919 16.580035 29.755680 34.852915 57.406942 57.406577 57.404519 57.408492 57.407479 57.410684 57.395900 57.381163 57.383294 57.382349 57.395396 57.383932 80.073400 80.072186 105.855215 105.852745 495.416241 561.913386 1.579472632020D+03 PT5224.500S 2017-11-10T00:16:55.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl S O O N N 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 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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 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 -100.72308 -88.30799 -18.77268 -18.77163 -14.04266 -13.98817 -9.99594 -9.97302 -9.95315 -9.95189 -9.94968 -9.94944 -9.94186 -9.92317 -9.92280 -9.91752 -9.88492 -9.87679 -9.20207 -7.89902 -7.02794 -7.01414 -7.01359 -5.91879 -5.91731 -5.91615 -0.98155 -0.88673 -0.84617 -0.83894 -0.83014 -0.79250 -0.72217 -0.71598 -0.68812 -0.68387 -0.64652 -0.62167 -0.59557 -0.57457 -0.55996 -0.55675 -0.50865 -0.50381 -0.47381 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 0.74384 1.22401 0.97469 1.01030 1.09046 0.92834 1.78956 1.79884 1.79900 0.22830 0.22798 0.22748 0.75598 0.86961 0.87701 0.70420 0.90164 0.87903 0.74106 1.22733 0.97829 1.00453 1.14503 0.59257 1.79762 1.79618 1.79650 0.20918 0.20949 0.20847 0.70615 0.68574 0.70099 0.47049 0.45754 0.33490 1.13285 0.85892 0.97737 1.01788 1.08530 1.18382 0.99381 0.42534 0.48318 0.38001 1.13288 0.85888 0.98081 1.01566 1.18739 1.05839 1.01227 0.48455 0.40411 0.39843 1.15936 0.83098 0.82476 0.75088 0.99081 1.01553 1.01262 0.16574 0.18149 0.17022 1.15978 0.83051 0.86201 0.84857 1.09227 0.92447 0.90196 0.39438 0.27056 0.19667 1.17434 0.81422 0.73307 0.63767 0.83026 0.88833 0.91463 0.03774 0.16879 0.16277 1.17438 0.81415 0.73884 0.62041 0.82034 0.87156 0.92602 0.06347 0.13284 0.25103 1.17437 0.81426 0.73500 0.61451 0.90742 0.85527 0.85598 0.15396 0.07674 0.14006 1.17436 0.81427 0.73465 0.61488 0.86326 0.90399 0.85260 0.13827 0.15449 0.07843 1.17426 0.81435 0.72730 0.67536 0.92018 0.87569 0.90829 0.22132 0.15347 0.19871 1.17425 0.81434 0.72617 0.68506 0.91051 0.92228 0.87396 0.20076 0.22156 0.15214 1.17445 0.81393 0.75178 0.56566 0.83049 0.83185 0.91105 0.00618 0.19953 -0.06281 1.17440 0.81407 0.75870 0.53364 0.87673 0.77529 0.95744 -0.03258 0.16375 0.19316 1.17440 0.81406 0.75697 0.54575 0.92917 0.77568 0.90625 0.14917 0.17461 0.01366 1.17439 0.81410 0.75598 0.51932 0.92310 0.79343 0.89685 0.15065 0.19050 -0.03204 1.17439 0.81410 0.75541 0.52097 0.87448 0.79356 0.94594 -0.05021 0.18677 0.16875 1.17453 0.81399 0.75598 0.63335 0.81359 0.80269 0.91000 0.00508 0.19831 -0.00788 0.51162 0.23033 0.51265 0.29599 0.50951 0.24570 0.50967 0.23474 0.51254 0.29388 0.51819 0.28007 0.51297 0.29392 0.51820 0.27924 0.48982 0.20137 0.50911 0.26622 0.51216 0.27712 0.50937 0.28347 0.50948 0.27206 0.51010 0.24998 0.50944 0.28505 0.50693 0.20932 0.50419 0.19695 0.50940 0.22230 0.50941 0.22170 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 S O O N N 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 -0.030261 0.937922 -0.538474 -0.533373 -0.102377 -0.481172 -0.361819 -0.413033 -0.327577 -0.329196 -0.668942 -0.681032 -0.022099 -0.214592 -0.239717 -0.186288 -0.184161 -0.099648 0.258053 0.191360 0.244789 0.255595 0.193577 0.201739 0.193108 0.202559 0.308816 0.224672 0.210723 0.207161 0.218456 0.239922 0.205507 0.283754 0.298858 0.268304 0.268889 0.00000 -4.43667514e-01 -1.37733771e+00 -1.66843840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1277 -3.5008 -0.4241 3.7024 -114.8186 -139.9026 -118.3892 0.8166 1.9087 5.2754 9.5515 -15.5325 5.9809 0.8166 1.9087 5.2754 -105.4167 -60.7224 -7.2703 -38.4017 -6.9034 -42.3556 -28.0999 -17.4738 6.3247 5.1031 -8604.5947 -1590.4269 -1431.3363 -323.5393 -898.7612 -391.3664 158.8195 -647.4146 110.4840 -1736.8650 -1683.5092 -538.7058 65.9964 -198.2753 -131.5621 0 -1585.4392433 7.485E-9 1.68E-5 7.1013432,-11.5480068,4.4466636,0.6071277,1.419083,3.9221606 C01 [X(C12H19Cl1N2O2S1)] -0.4436675 -1.3773377 -0.1668438 @ -0.000004483 0.000005931 -0.000014605 0.000064421 -0.000046957 0.000021649 -0.000020846 -0.000005912 0.000006338 0.000002793 0.000016691 -0.000010011 -0.000002383 0.000007863 -0.000000460 -0.000058450 0.000026129 -0.000000652 -0.000026123 -0.000013981 -0.000016327 0.000012336 -0.000003178 -0.000022270 -0.000006181 0.000016757 0.000005780 0.000017883 -0.000007429 -0.000006455 -0.000000999 -0.000011402 -0.000001267 -0.000005593 -0.000007692 0.000008549 -0.000038755 0.000030964 -0.000033053 -0.000020515 0.000007953 0.000015710 0.000009540 0.000003798 -0.000030608 0.000031382 -0.000015223 0.000008919 0.000032336 -0.000014999 0.000013424 -0.000042722 0.000025414 -0.000030030 0.000010649 0.000018613 0.000013275 0.000014799 -0.000003768 0.000021288 -0.000004296 -0.000009549 -0.000005074 0.000005633 0.000006799 0.000007122 0.000002553 -0.000013295 0.000006389 -0.000001825 -0.000000033 -0.000003792 -0.000001095 0.000000082 0.000010998 -0.000008398 -0.000002715 0.000008356 0.000021309 -0.000025650 0.000024084 -0.000007758 0.000002966 0.000003057 0.000008761 0.000000154 0.000001402 0.000003991 -0.000000847 0.000016762 0.000002263 0.000011054 0.000000880 -0.000000295 -0.000001566 0.000002287 0.000010567 -0.000004971 0.000001065 0.000003023 -0.000000136 -0.000007364 0.000002878 -0.000001142 0.000001016 -0.000007671 0.000005204 -0.000004863 0.000001271 0.000004076 -0.000011521 271.6585999999998 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000208542 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H19ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.6585999999998 0 1 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12261.inp" -scrdir="/scratch/" chk=000208542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208542 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 32 16 16 14 14 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 34.9688527 31.9720718 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 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 0 0 0 2 2 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 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| 0.000231 0.000070 0.086674 0.028382 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.2864351553 234 532 234 77 77 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 0 271.6585999999998 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.453305 0.000000 7.070620 1.637591 0.000000 7.153444 1.628418 2.857961 0.000000 9.592394 4.807797 4.324655 5.999113 0.000000 7.091280 1.869720 2.913337 2.759470 3.847591 0.000000 8.923979 3.516169 3.280197 4.569005 1.478462 2.568847 0.000000 7.589313 2.834230 3.147409 4.055843 2.493495 1.489837 1.549751 0.000000 10.550996 5.900072 5.665367 6.944500 1.486373 4.588510 2.479703 3.292344 0.000000 10.330988 5.485804 4.576992 6.670849 1.487367 4.944101 2.483833 3.708635 2.496003 0.000000 10.966999 7.052060 6.752401 8.240178 2.526891 5.739522 3.800047 4.330810 1.541051 3.187187 0.000000 9.562647 5.208271 3.985304 6.538540 2.519733 5.129506 3.130910 4.009301 3.822083 1.540917 4.320207 0.000000 4.570566 1.883093 2.813684 2.871318 5.867043 2.903674 4.821392 3.705848 6.946704 6.610926 7.834006 6.099834 0.000000 4.100204 2.834187 4.101739 3.220446 6.898645 3.484795 5.797764 4.529718 7.812810 7.796510 8.693344 7.411466 1.404739 0.000000 4.100325 2.825794 3.013520 4.050871 5.995246 3.845268 5.213937 4.198832 7.196387 6.547742 7.894212 5.758763 1.403598 2.476811 0.000000 2.785900 4.148314 5.217498 4.587388 7.923426 4.741624 6.959666 5.610148 8.827428 8.811809 9.548198 8.311020 2.414957 1.412207 2.849444 0.000000 2.785100 4.144008 4.416300 5.204816 7.152245 5.012896 6.482740 5.347398 8.287829 7.731062 8.827774 6.880853 2.415667 2.850509 1.413529 2.473410 0.000000 1.817522 4.635821 5.315432 5.394034 8.007477 5.352258 7.226185 5.929691 9.014331 8.756152 9.584842 8.054491 2.753047 2.430923 2.429939 1.411515 1.409594 0.000000 8.831328 3.129794 2.483875 4.180906 2.122503 2.822843 1.103465 2.160990 3.373900 2.499411 4.634447 2.730364 4.584026 5.706806 4.889356 6.897085 6.239566 7.094652 0.000000 9.649138 3.910156 3.920960 4.604040 2.164124 2.790502 1.119052 2.189696 2.599136 3.112391 4.105096 4.025341 5.406838 6.229214 6.011580 7.479347 7.300089 7.919162 1.785630 0.000000 7.864718 3.746555 4.238434 4.834554 2.748360 2.083163 2.200868 1.107829 3.055978 4.170078 3.921140 4.690864 4.377344 4.969431 4.899036 5.940609 5.882071 6.315717 3.090750 2.575794 0.000000 6.898181 2.899962 2.933437 4.390120 2.731332 2.122082 2.177465 1.104237 3.753211 3.734683 4.513807 3.650987 3.331040 4.318878 3.476008 5.227429 4.557227 5.299013 2.488213 3.098777 1.774964 0.000000 11.514556 6.452237 6.159500 7.331245 2.162802 5.208613 2.964066 4.067231 1.119835 2.708516 2.188680 4.216820 7.700206 8.575330 8.020228 9.673629 9.186216 9.922369 3.711882 2.748866 3.927732 4.646883 0.000000 10.209874 5.636726 5.716584 6.571474 2.105335 4.080092 2.520810 2.942051 1.106995 3.409932 2.163420 4.615293 6.634581 7.333564 7.053200 8.354095 8.109599 8.678078 3.585492 2.418572 2.421689 3.605789 1.781113 0.000000 11.001367 5.648754 4.712946 6.620787 2.162744 5.208203 2.717743 4.179111 2.952722 1.119135 3.892251 2.189006 7.013657 8.189677 7.077911 9.308982 8.349855 9.352228 2.536561 3.018452 4.717925 4.400289 2.758299 3.803170 0.000000 11.062401 6.529595 5.639727 7.743167 2.105223 5.867593 3.403091 4.532218 2.558552 1.105239 2.743766 2.165730 7.556919 8.723063 7.419637 9.677047 8.522951 9.561778 3.579568 3.941630 4.799934 4.517857 2.684206 3.631241 1.781957 0.000000 7.939452 2.339618 3.399005 2.641850 4.123039 1.040061 2.732894 2.130330 4.689407 5.201137 5.994776 5.588580 3.681280 4.106401 4.744687 5.437030 5.934066 6.193738 3.003187 2.526938 2.567923 3.006502 5.116185 4.105920 5.268340 6.133396 0.000000 10.162271 6.849781 6.627561 8.144173 2.783860 5.536017 3.953343 4.104915 2.183342 3.610375 1.103986 4.435379 7.376528 8.188915 7.349259 8.919011 8.155716 8.880358 4.800207 4.445398 3.599195 4.096652 3.106499 2.504728 4.498212 3.290454 5.954065 0.000000 11.462716 7.552399 7.021647 8.796016 2.829427 6.436028 4.268863 4.987837 2.205008 2.943893 1.104839 3.993216 8.355132 9.329039 8.277176 10.170982 9.217100 10.095509 4.910716 4.666922 4.760739 5.037061 2.575030 3.099891 3.662672 2.163588 6.723029 1.785523 0.000000 11.767209 7.882087 7.705982 8.973458 3.476314 6.427347 4.614599 5.105317 2.188658 4.158011 1.106154 5.385234 8.683194 9.444894 8.830284 10.299956 9.740109 10.411978 5.522163 4.712962 4.536777 5.408930 2.505231 2.502837 4.715256 3.652692 6.579271 1.797150 1.784027 0.000000 9.064769 5.457579 4.341043 6.931634 2.781255 5.300332 3.553642 4.076888 3.993786 2.181528 4.170285 1.104398 6.029570 7.315154 5.518715 8.065451 6.483321 7.677993 3.357248 4.566948 4.629892 3.484303 4.609427 4.739877 3.105074 2.497449 5.916901 4.035992 3.839603 5.269330 0.000000 8.884636 4.274371 2.933793 5.576708 2.813914 4.489034 2.867671 3.614939 4.267871 2.206453 5.015022 1.105368 5.228127 6.572652 4.934805 7.518766 6.141818 7.308320 2.157614 3.784495 4.493835 3.242131 4.682859 4.871584 2.581582 3.102246 4.960592 5.064596 4.870342 6.075170 1.788102 0.000000 10.352832 6.054863 4.680266 7.308728 3.470859 6.140302 4.106323 5.084815 4.641036 2.187325 5.039247 1.106107 6.970309 8.321329 6.546480 9.204921 7.641383 8.881162 3.591526 4.893799 5.783410 4.733313 4.860417 5.530982 2.501218 2.511421 6.547461 5.253389 4.512234 6.059008 1.796288 1.785609 0.000000 4.973427 2.949870 4.461717 2.847628 7.097537 3.375176 5.876568 4.652508 7.892123 8.077977 8.882082 7.868201 2.179064 1.094011 3.460661 2.187696 3.944232 3.433209 5.850284 6.113754 5.017124 4.698825 8.573485 7.307953 8.371298 9.027615 3.745298 8.458008 9.592070 9.553817 7.876251 7.026171 8.799058 0.000000 4.980230 2.924980 2.498269 4.314445 5.467928 3.998993 4.816593 4.068745 6.784333 5.810467 7.459213 4.863558 2.172096 3.457037 1.094755 3.943531 2.195469 3.436336 4.353364 5.712785 4.894084 3.246499 7.569204 6.805502 6.340677 6.672934 4.887320 6.976870 7.714366 8.460737 4.642004 4.027876 5.571523 4.346727 0.000000 2.913813 5.016661 6.211514 5.222307 8.807256 5.468236 7.815657 6.422460 9.616990 9.770848 10.332288 9.341885 3.416184 2.182702 3.942626 1.093321 3.458376 2.180527 7.818174 8.250769 6.640944 6.131386 10.458316 9.056948 10.256384 10.627262 6.063826 9.686632 11.016390 11.019537 9.094802 8.560920 10.257205 2.534356 5.036752 0.000000 2.914244 5.009316 4.998517 6.156165 7.556325 5.878051 7.056265 6.014598 8.730749 7.999490 9.135374 7.001486 3.416401 3.943666 2.183672 3.459023 1.093287 2.179354 6.775577 7.962394 6.548427 5.103842 9.653367 8.656729 8.681493 8.715564 6.834242 8.419923 9.423849 10.083839 6.495961 6.338119 7.670653 5.037421 2.545049 4.353217 0.000000 C12H19ClN2O2S 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 0 271.6585999999998 AuxInfo=1/0/N:11,12,9,10,16,17,14,15,8,7,18,13,1,6,5,3,4,2/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,16.1,17.1/rA:37ClSO1O1NNCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5;s6s7;s5;s5;s9;s10;s2;s13;s13;s14;s15;s1s16s17;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5397200 0.1336480 0.1234352 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= 11935 NPrTT= 58403 LenC2= 10036 LenP2D= 30817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.31D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1584.75979214293 -1584.21834014329 0.541451999638 -1584.92370148421 -0.705361340920 -1585.35482122309 -0.431119738877 -1585.34405324436 0.010767978729 -1585.40333537039 -0.059282126033 -1585.43538288641 -0.032047516020 -1585.43799525789 -0.002612371479 -1585.43884814171 -0.000852883821 -1585.43895150678 -0.000103365072 -1585.43896056357 -0.000009056782 -1585.43896292096 -0.000002357389 -1585.43923711417 -0.000274193218 -1585.43923731707 -0.000000202894 -1585.43923707711 0.000000239956 -1585.43923760476 -0.000000527647 -1585.43923769559 -0.000000090834 -1585.43923770378 -0.000000008192 -1585.43923770458 -0.000000000800 -1585.43923770461 -0.000000000029 -1585.43923770465 -0.000000000039 -1585.43923770 21 1.579472764637e+03 -6.862989012789e+03 2.132790575292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501079. 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= 27495 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= 1.21D-14 1.00D-09 XBig12= 3.36D+02 7.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.68D+02 2.34D+00. 111 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.12D-01 1.32D-01. 111 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.20D-04 3.49D-03. 70 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.28D-07 3.60D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.91D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.83D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.934 -19.561 171.672 -7.520 -14.199 155.383 364.614 -31.277 347.205 -38.696 -50.528 333.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2593.400S 2017-11-10T00:27:52.000+01:00 -100.72308 -88.30800 -18.77269 -18.77163 -14.04266 -13.98816 -9.99593 -9.97301 -9.95314 -9.95188 -9.94967 -9.94943 -9.94186 -9.92316 -9.92280 -9.91752 -9.88492 -9.87679 -9.20207 -7.89902 -7.02794 -7.01413 -7.01359 -5.91880 -5.91732 -5.91615 -0.98155 -0.88674 -0.84617 -0.83894 -0.83014 -0.79250 -0.72217 -0.71598 -0.68812 -0.68387 -0.64652 -0.62167 -0.59557 -0.57457 -0.55996 -0.55675 -0.50865 -0.50381 -0.47381 -0.45858 -0.44788 -0.43719 -0.43230 -0.42848 -0.42029 -0.41899 -0.40287 -0.39524 -0.38692 -0.37909 -0.37329 -0.36609 -0.35305 -0.35134 -0.34404 -0.33459 -0.31921 -0.31740 -0.31277 -0.30970 -0.29566 -0.29106 -0.28788 -0.27109 -0.26598 -0.25707 -0.25238 -0.24772 -0.24510 -0.22568 -0.16169 -0.09582 -0.08888 -0.07764 -0.03298 -0.02761 -0.01250 0.00452 0.05433 0.06396 0.08175 0.08798 0.09037 0.09424 0.10038 0.11025 0.11931 0.12498 0.12739 0.13235 0.13858 0.14349 0.14907 0.15624 0.16522 0.17258 0.17655 0.17883 0.18041 0.18146 0.18818 0.18936 0.19223 0.20683 0.20900 0.21230 0.22385 0.23034 0.24915 0.26610 0.27095 0.27455 0.27720 0.29952 0.30213 0.30321 0.30662 0.31388 0.31647 0.32085 0.32353 0.33863 0.34685 0.35198 0.35912 0.36530 0.37335 0.37912 0.38367 0.38805 0.39100 0.40310 0.40953 0.41179 0.42391 0.43445 0.45191 0.45625 0.46472 0.46820 0.47927 0.48878 0.49607 0.51121 0.54173 0.56711 0.58100 0.58646 0.59484 0.60337 0.60507 0.64089 0.66228 0.67064 0.68926 0.69731 0.71906 0.72969 0.74509 0.78061 0.78851 0.79440 0.80297 0.81092 0.82966 0.85531 0.86476 0.86915 0.89878 0.91739 0.92615 0.94017 0.94488 0.95632 0.96523 0.97128 0.99510 0.99936 1.01030 1.03060 1.06059 1.06635 1.08234 1.09077 1.10017 1.11295 1.12005 1.13938 1.15232 1.18078 1.18982 1.20238 1.24697 1.26624 1.30363 1.31983 1.36037 1.40227 1.43440 1.44902 1.51514 1.56390 5.06168 5.07706 5.14595 5.85526 5.88730 5.88991 7.39318 8.78381 22.23158 22.47590 22.48616 22.53038 22.53408 22.55603 22.59124 22.62661 22.64705 22.64990 22.65543 22.73715 31.42766 31.53752 41.42772 41.44087 191.63692 217.68308 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 S O O N N 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 -0.030277 0.937715 -0.538419 -0.533341 -0.102254 -0.481170 -0.361843 -0.412909 -0.327620 -0.329271 -0.668951 -0.680997 -0.021860 -0.214628 -0.239786 -0.186302 -0.184203 -0.099635 0.258045 0.191372 0.244791 0.255553 0.193556 0.201747 0.193069 0.202573 0.308808 0.224679 0.210740 0.207170 0.218426 0.239920 0.205507 0.283759 0.298833 0.268299 0.268904 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 Cl S O O N N C C C C C C C C C C C C -0.030277 0.937715 -0.538419 -0.533341 -0.102254 -0.172363 0.087575 0.087435 0.067683 0.066371 -0.026363 -0.017144 -0.021860 0.069131 0.059047 0.081997 0.084701 -0.099635 0.00000 -5.80795007e-01 -9.98694114e-01 -8.87245045e-01 2.41934495e+02 -1.95607945e+01 1.71671948e+02 -7.51955569e+00 -1.41992558e+01 1.55382950e+02 -8.2589 -4.1734 0.0019 0.0024 0.0024 3.2057 10.9927 23.0971 31.2734 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 -5.5137 23.0649 31.2310 41.4018 57.2689 70.6342 92.0788 100.5890 114.5222 133.9497 158.4581 186.1037 208.4572 218.3307 237.9330 252.8316 256.9858 282.3058 293.5544 301.9385 349.5735 360.5991 376.6041 388.6768 409.6218 433.4199 438.7134 456.5589 488.6428 507.9002 526.6086 611.6908 698.0256 705.7968 734.3669 756.9687 794.2723 796.9906 804.9841 809.7458 824.6879 840.1634 913.5427 928.7695 956.5327 976.2970 983.9694 990.3287 1001.7658 1043.0789 1048.2014 1065.6976 1066.4400 1076.8958 1078.8344 1085.9096 1103.0055 1117.6771 1163.5594 1173.2127 1210.7708 1230.4381 1274.0213 1280.4355 1286.9160 1290.9888 1303.8516 1347.8043 1360.8125 1367.2451 1378.7718 1379.3410 1382.5042 1388.2312 1395.7087 1434.7234 1450.2284 1462.5781 1464.5857 1470.3253 1479.5266 1486.9718 1490.9045 1493.0926 1569.1709 1595.6246 2854.4388 2860.4585 2872.4505 2981.0959 2983.7631 2995.2432 3014.7090 3030.8253 3057.9121 3073.9241 3076.7081 3077.2597 3087.5528 3091.4425 3157.3151 3162.4723 3178.5500 3182.2594 3347.8645 6.4809 3.6073 3.7683 4.4439 4.5960 2.6768 4.4180 2.2127 6.0511 4.8030 1.7945 5.7162 7.4394 1.5285 1.9140 2.8063 4.4388 3.3778 2.5304 2.4015 4.1242 4.3969 9.1344 3.2908 2.9142 4.3185 4.3055 2.8983 5.2762 3.3967 3.2518 7.1226 5.5919 4.2054 1.5350 1.8216 10.2356 1.2012 1.1978 1.6161 1.3275 1.3556 1.9929 11.4012 1.3500 1.3642 6.3892 2.2504 3.3903 2.9629 2.5215 2.7286 2.5535 2.0635 2.4246 2.0053 1.3202 1.7216 1.4781 1.1297 2.2313 1.5735 1.1470 1.2320 1.1707 1.2058 1.2925 1.2071 1.3497 1.3402 2.5928 1.4152 10.9491 1.2345 1.2238 1.0745 2.1428 1.0549 1.0569 1.0616 1.0642 1.0605 1.0681 1.0668 6.1842 8.2300 1.0713 1.0715 1.0713 1.0356 1.0358 1.0642 1.0878 1.0880 1.0886 1.0996 1.0986 1.0983 1.1006 1.1005 1.0898 1.0894 1.0965 1.0978 1.0742 0.0001 0.0011 0.0022 0.0045 0.0089 0.0079 0.0221 0.0132 0.0468 0.0508 0.0265 0.1166 0.1905 0.0429 0.0638 0.1057 0.1727 0.1586 0.1285 0.1290 0.2969 0.3369 0.7633 0.2929 0.2881 0.4780 0.4882 0.3559 0.7423 0.5163 0.5313 1.5702 1.6053 1.2343 0.4877 0.6150 3.8045 0.4496 0.4573 0.6243 0.5319 0.5638 0.9799 5.7945 0.7278 0.7661 3.6447 1.3004 2.0046 1.8993 1.6323 1.8258 1.7110 1.4099 1.6626 1.3932 0.9464 1.2671 1.1790 0.9162 1.9273 1.4036 1.0969 1.1901 1.1424 1.1840 1.2946 1.2920 1.4726 1.4761 2.9041 1.5864 12.3300 1.4017 1.4046 1.3031 2.6552 1.3296 1.3357 1.3522 1.3725 1.3816 1.3989 1.4012 8.9716 12.3456 5.1429 5.1654 5.2081 5.4226 5.4330 5.6254 5.8248 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