Gaussian 09 GINC-KIMIK2064 CBGUSER 000180841 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 446.6922159999998 0 1 AuxInfo=1/0/N:29,27,28,20,21,16,17,19,14,25,26,23,24,18,22,15,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(2,3)(4,5)(6,7)(10,11)(18,19)(21,22)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,25.1,26.1,27.1,28.1/rA:39ClSFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s2s3s4;s14;s14;s1s5s15;s12;s16s19;s17s19;s10s12s13;;s11s13s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s21;s12;s13;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13327.inp" -scrdir="/scratch/" chk=000180841.chk nprocshared=4 mem=3GB #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 000180841 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 35 32 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 3 0 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 23 23 23 25 26 27 27 28 28 29 18 8 9 14 15 15 15 18 25 26 22 24 19 22 35 22 24 36 16 17 18 20 30 21 31 32 20 21 33 34 24 25 26 27 28 29 37 29 38 39 1.7831 1.4396 1.4459 1.7084 1.8486 1.3526 1.3488 1.3592 1.3284 1.3284 1.2049 1.1976 1.4208 1.4335 1.023 1.4319 1.4384 1.0243 1.403 1.4034 1.5292 1.3894 1.0981 1.3903 1.0985 1.1219 1.4173 1.4085 1.0874 1.0981 1.4964 1.4036 1.4035 1.3968 1.3969 1.3991 1.0913 1.399 1.0913 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 14 19 19 22 22 22 24 2 2 16 2 2 2 3 3 4 14 14 20 14 14 21 1 1 1 5 5 15 12 12 20 16 16 19 17 17 19 10 10 12 24 24 25 11 11 13 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 14 15 14 15 15 22 35 35 24 36 36 16 17 17 3 4 18 4 18 18 20 30 30 21 31 31 5 15 32 15 32 32 20 21 21 19 33 33 19 34 34 12 13 13 25 26 26 13 23 23 23 27 27 23 28 28 29 37 37 29 38 38 28 39 39 121.1842 110.1968 106.1358 110.9383 102.5314 104.0423 124.7756 115.833 119.3914 123.6547 119.2763 117.069 119.9474 120.4177 119.6198 109.0404 109.187 115.3059 102.4005 108.5002 111.5931 120.6423 119.9405 119.4158 120.7388 119.9628 119.2972 109.2224 107.8026 109.5201 109.045 107.7641 113.4294 116.7949 122.9663 120.2387 119.3483 119.6468 121.0048 119.4035 119.9078 120.6886 123.5224 124.3418 112.1359 121.8669 121.8724 116.1129 123.6174 125.6547 110.728 118.2835 118.7108 123.0014 118.286 118.7075 123.0022 118.514 120.8795 120.6038 118.5135 120.8764 120.6074 120.8534 119.5714 119.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 22 22 35 35 19 19 35 35 24 24 36 36 22 22 36 36 2 2 17 17 2 2 16 16 2 2 2 3 3 3 4 4 4 14 14 30 30 14 14 31 31 12 12 21 21 12 12 20 20 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 37 37 26 26 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 16 17 16 17 16 17 3 4 18 3 4 18 3 4 18 20 21 20 21 10 13 10 13 10 12 10 12 11 23 11 23 20 30 20 30 21 31 21 31 1 5 32 1 5 32 1 5 32 19 33 19 33 19 34 19 34 16 33 16 33 17 34 17 34 11 13 11 13 6 27 6 27 7 28 7 28 29 37 29 37 29 38 29 38 28 39 28 39 27 39 27 39 23.7695 -154.8093 160.78 -17.7987 -89.637 91.7842 -157.5084 -46.3695 80.1827 74.4317 -174.4294 -47.8772 -41.2234 69.9155 -163.5323 179.9508 -0.21 0.0043 179.8435 0.1248 -179.8727 -179.9304 0.072 0.0941 -179.9084 -179.883 0.1145 0.0543 -179.9556 -179.9681 0.022 -179.6026 -0.0477 -1.0125 178.5424 179.576 -0.0179 0.9926 -178.6013 -177.092 -58.624 61.4662 60.3103 178.7784 -61.1314 -51.7739 66.6942 -173.2157 0.3293 -179.8237 -179.2279 0.6191 -0.2874 179.8168 179.3092 -0.5866 -179.7733 0.3818 0.3828 -179.4621 179.7627 -0.3422 -0.4034 179.4917 -87.7139 92.2962 87.6948 -92.2951 -4.993 175.7714 179.3488 0.1132 4.994 -175.7708 -179.348 -0.1128 -179.5749 1.0208 -0.3423 -179.7466 179.5738 -1.0212 0.3417 179.7466 0.5719 -179.4748 179.9779 -0.0688 -0.5716 179.4751 -179.9782 0.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 20503 NPrTT= 105748 LenC2= 13685 LenP2D= 41749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.02D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00276 0.00342 0.00409 0.00585 0.00805 0.01217 0.01322 0.01359 0.01377 0.01704 0.01855 0.01873 0.01938 0.02014 0.02046 0.02072 0.02096 0.02106 0.02109 0.02114 0.02119 0.02124 0.02146 0.02155 0.02279 0.02515 0.03005 0.04777 0.05695 0.05862 0.06030 0.06476 0.07859 0.08588 0.09618 0.11281 0.11785 0.12920 0.15280 0.15694 0.15861 0.15976 0.15996 0.16000 0.16003 0.16011 0.16032 0.16179 0.16640 0.17926 0.18507 0.20243 0.21470 0.21857 0.22160 0.22599 0.22962 0.23410 0.23555 0.23664 0.24004 0.24385 0.24601 0.24835 0.24954 0.25089 0.25243 0.26067 0.27024 0.27672 0.29926 0.31343 0.32113 0.32204 0.33741 0.33864 0.33997 0.34414 0.34621 0.34659 0.34878 0.35141 0.38969 0.39480 0.40301 0.40967 0.41766 0.42314 0.42583 0.43555 0.43597 0.43816 0.44519 0.44625 0.44923 0.45592 0.45780 0.46073 0.46188 0.47798 0.48747 0.51711 0.53556 0.54845 0.55891 0.61231 0.63794 0.74858 0.91868 0.96397 RFO step: Lambda=-5.42456947D-08. 1 2 0.00141054 0.00000078 0.00000043 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.52740 3.07194 3.09028 3.54088 3.96976 2.66339 2.63431 2.68829 2.63242 2.69182 2.36354 2.36334 2.67541 2.66687 1.93368 2.69937 2.67489 1.93494 2.65660 2.65347 2.88325 2.65503 2.06802 2.66141 2.06838 2.07898 2.69329 2.69185 2.07254 2.06134 2.87099 2.68773 2.67689 2.65610 2.64546 2.66616 2.06522 2.66962 2.06482 2.06664 2.16045 1.89433 1.88284 1.90720 1.78101 1.80312 2.22185 2.01505 2.04482 2.18445 2.06403 2.03460 2.05183 2.07552 2.15488 1.83152 1.87465 1.89844 1.90505 1.94046 2.00455 2.05344 2.10826 2.12128 2.07073 2.10576 2.10636 1.90852 1.93969 1.87997 1.88661 1.91166 1.93730 2.04109 2.14588 2.09619 2.10504 2.08206 2.09609 2.08591 2.10871 2.08852 2.18009 2.17624 1.92654 2.10238 2.18603 1.99288 2.15934 2.13113 1.99271 2.08211 2.04571 2.15509 2.06506 2.03583 2.18229 2.07769 2.07890 2.12658 2.05759 2.09319 2.13241 2.10054 2.09231 2.09031 0.35778 -2.73849 2.75955 -0.33673 -1.63775 1.54916 -2.57560 -0.54977 1.62971 1.40760 -2.84975 -0.67028 -0.57180 1.45404 -2.64968 3.11014 -0.03779 -0.09155 3.04370 0.12122 -2.99437 -2.95938 0.20821 0.40461 -2.76291 -2.75344 0.36221 0.15344 -2.99401 -2.97194 0.16380 -3.10836 0.01184 -0.01431 3.10588 3.10316 -0.01056 0.00972 -3.10399 3.04602 -1.14272 0.95414 1.03771 3.13216 -1.05417 -1.13619 0.95825 3.05512 0.00232 -3.13858 -3.11771 0.02458 0.00688 -3.12478 3.12059 -0.01108 -3.13408 0.00682 0.01366 -3.12863 3.12984 -0.02157 -0.01829 3.11349 -0.54321 2.60414 2.52827 -0.60757 -0.10710 3.06039 3.09724 -0.01845 0.09115 -3.04952 -3.11669 0.02583 -3.11582 0.02145 0.00037 3.13765 3.12822 -0.01387 -0.01429 3.12681 0.01272 -3.13486 -3.12443 0.01117 -0.00623 3.14135 3.13587 0.00027 -0.00003 -0.00008 0.00003 0.00000 0.00004 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00010 -0.00004 -0.00005 0.00007 0.00004 0.00007 0.00007 0.00001 -0.00005 -0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00006 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00010 -0.00006 0.00005 0.00008 0.00001 -0.00004 0.00003 0.00009 -0.00009 -0.00001 0.00005 -0.00005 0.00000 0.00007 -0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00005 0.00005 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00009 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0.00017 0.00020 0.00016 0.00019 0.00014 0.00010 0.00030 0.00026 -0.00025 -0.00027 -0.00041 -0.00043 0.00008 0.00004 0.00007 0.00003 -0.00008 0.00000 -0.00007 0.00001 0.00004 0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00007 0.00001 -0.00004 0.00006 0.00000 0.00000 -0.00002 -0.00009 -0.00011 -0.00016 -0.00011 -0.00009 -0.00003 0.00016 0.00018 0.00008 0.00010 -0.00079 -0.00076 -0.00095 -0.00092 -0.00015 -0.00008 0.00000 0.00007 0.00017 0.00008 0.00002 -0.00007 0.00007 0.00004 0.00000 -0.00003 -0.00009 -0.00003 -0.00001 0.00006 -0.00008 0.00000 -0.00005 0.00004 0.00008 0.00000 0.00002 -0.00007 -0.00013 -0.00014 0.00001 0.00003 0.00016 0.00003 0.00008 0.00014 0.00005 -0.00009 0.00000 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00011 -0.00001 -0.00003 0.00000 -0.00009 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00013 -0.00017 -0.00008 0.00015 -0.00006 -0.00004 -0.00003 0.00007 0.00014 -0.00018 0.00003 0.00008 -0.00012 0.00005 0.00003 -0.00013 0.00012 -0.00003 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00005 0.00006 0.00000 0.00005 0.00003 -0.00008 -0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00004 -0.00005 0.00002 0.00004 -0.00007 0.00010 -0.00005 -0.00005 -0.00001 -0.00004 0.00005 0.00005 -0.00007 0.00002 0.00001 -0.00005 0.00003 0.00005 -0.00009 0.00004 -0.00007 0.00001 0.00005 0.00052 0.00042 0.00058 0.00048 0.00069 0.00059 -0.00026 -0.00034 -0.00036 -0.00027 -0.00035 -0.00037 -0.00021 -0.00029 -0.00031 -0.00066 -0.00077 -0.00062 -0.00073 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00026 -0.00026 -0.00086 -0.00118 -0.00062 -0.00095 -0.00001 -0.00003 0.00008 0.00007 0.00004 0.00009 -0.00006 -0.00001 0.00031 0.00029 0.00020 0.00019 0.00017 0.00009 0.00022 0.00020 0.00012 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00007 -0.00007 -0.00012 -0.00016 -0.00017 -0.00006 -0.00006 0.00019 0.00024 0.00008 0.00013 -0.00084 -0.00052 -0.00103 -0.00072 -0.00033 -0.00031 -0.00016 -0.00014 0.00040 0.00027 0.00022 0.00009 0.00013 0.00012 0.00012 0.00011 -0.00014 -0.00001 -0.00001 0.00011 -0.00003 0.00003 -0.00002 0.00005 -0.00002 -0.00008 -0.00015 -0.00021 3.52727 3.07181 3.09029 3.54091 3.96991 2.66342 2.63439 2.68843 2.63247 2.69173 2.36354 2.36337 2.67546 2.66687 1.93367 2.69936 2.67478 1.93493 2.65657 2.65347 2.88316 2.65504 2.06802 2.66142 2.06837 2.07899 2.69329 2.69184 2.07253 2.06134 2.87093 2.68777 2.67688 2.65608 2.64549 2.66620 2.06522 2.66959 2.06483 2.06663 2.16046 1.89446 1.88267 1.90712 1.78115 1.80306 2.22181 2.01502 2.04489 2.18459 2.06385 2.03463 2.05191 2.07540 2.15493 1.83155 1.87451 1.89856 1.90502 1.94047 2.00455 2.05342 2.10830 2.12127 2.07071 2.10571 2.10642 1.90852 1.93975 1.88000 1.88653 1.91161 1.93735 2.04106 2.14588 2.09623 2.10502 2.08207 2.09609 2.08588 2.10876 2.08850 2.18010 2.17628 1.92649 2.10240 2.18607 1.99281 2.15944 2.13108 1.99265 2.08210 2.04566 2.15514 2.06511 2.03577 2.18231 2.07771 2.07886 2.12661 2.05764 2.09309 2.13245 2.10048 2.09233 2.09037 0.35830 -2.73807 2.76013 -0.33624 -1.63707 1.54975 -2.57586 -0.55011 1.62935 1.40733 -2.85010 -0.67065 -0.57201 1.45374 -2.64999 3.10948 -0.03856 -0.09217 3.04297 0.12126 -2.99433 -2.95938 0.20821 0.40458 -2.76294 -2.75371 0.36195 0.15258 -2.99519 -2.97256 0.16285 -3.10837 0.01181 -0.01423 3.10595 3.10319 -0.01047 0.00966 -3.10400 3.04633 -1.14243 0.95434 1.03790 3.13233 -1.05408 -1.13597 0.95845 3.05523 0.00230 -3.13860 -3.11771 0.02457 0.00686 -3.12485 3.12052 -0.01120 -3.13424 0.00665 0.01360 -3.12869 3.13003 -0.02133 -0.01821 3.11362 -0.54405 2.60361 2.52724 -0.60829 -0.10743 3.06007 3.09708 -0.01860 0.09155 -3.04924 -3.11647 0.02592 -3.11569 0.02157 0.00049 3.13776 3.12808 -0.01389 -0.01430 3.12692 0.01270 -3.13483 -3.12444 0.01122 -0.00625 3.14126 3.13572 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000012 0.005473 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.366862e-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 R38 R39 R40 1 2 2 2 2 3 4 5 6 7 10 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 21 23 23 23 25 26 27 27 28 28 29 18 8 9 14 15 15 15 18 25 26 22 24 19 22 35 22 24 36 16 17 18 20 30 21 31 32 20 21 33 34 24 25 26 27 28 29 37 29 38 39 1.8666 1.6256 1.6353 1.8738 2.1007 1.4094 1.394 1.4226 1.393 1.4244 1.2507 1.2506 1.4158 1.4112 1.0233 1.4284 1.4155 1.0239 1.4058 1.4042 1.5258 1.405 1.0944 1.4084 1.0945 1.1002 1.4252 1.4245 1.0967 1.0908 1.5193 1.4223 1.4165 1.4055 1.3999 1.4109 1.0929 1.4127 1.0927 1.0936 -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 = 0.0001|-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 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 8 8 8 9 9 14 19 19 22 22 22 24 2 2 16 2 2 2 3 3 4 14 14 20 14 14 21 1 1 1 5 5 15 12 12 20 16 16 19 17 17 19 10 10 12 24 24 25 11 11 13 6 6 23 7 7 23 25 25 29 26 26 29 27 27 28 2 2 2 2 2 2 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 14 15 14 15 15 22 35 35 24 36 36 16 17 17 3 4 18 4 18 18 20 30 30 21 31 31 5 15 32 15 32 32 20 21 21 19 33 33 19 34 34 12 13 13 25 26 26 13 23 23 23 27 27 23 28 28 29 37 37 29 38 38 28 39 39 123.7844 108.5374 107.8788 109.2746 102.0443 103.3114 127.3029 115.4539 117.1596 125.1595 118.2602 116.574 117.561 118.9188 123.4655 104.9383 107.4093 108.7726 109.1513 111.18 114.8524 117.6535 120.7943 121.5405 118.6441 120.6511 120.6853 109.3504 111.1363 107.7142 108.0946 109.5301 110.9994 116.946 122.9501 120.1029 120.6098 119.2933 120.0969 119.5136 120.8204 119.6635 124.91 124.6895 110.3825 120.4577 125.2501 114.1835 123.7208 122.1047 114.1736 119.2962 117.2104 123.4777 118.3195 116.6446 125.0359 119.043 119.1124 121.8441 117.8911 119.9309 122.178 120.3522 119.8807 119.7662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 9 9 15 15 8 8 8 9 9 9 14 14 14 22 22 35 35 19 19 35 35 24 24 36 36 22 22 36 36 2 2 17 17 2 2 16 16 2 2 2 3 3 3 4 4 4 14 14 30 30 14 14 31 31 12 12 21 21 12 12 20 20 25 25 26 26 24 24 26 26 24 24 25 25 6 6 23 23 7 7 23 23 25 25 37 37 26 26 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 16 17 16 17 16 17 3 4 18 3 4 18 3 4 18 20 21 20 21 10 13 10 13 10 12 10 12 11 23 11 23 20 30 20 30 21 31 21 31 1 5 32 1 5 32 1 5 32 19 33 19 33 19 34 19 34 16 33 16 33 17 34 17 34 11 13 11 13 6 27 6 27 7 28 7 28 29 37 29 37 29 38 29 38 28 39 28 39 27 39 27 20.4994 -156.9042 158.1105 -19.2931 -93.8363 88.7601 -147.5709 -31.4993 93.3754 80.6496 -163.2787 -38.4041 -32.7615 83.3101 -151.8152 178.1978 -2.1653 -5.2457 174.3912 6.9452 -171.5648 -169.5602 11.9298 23.1827 -158.3033 -157.7608 20.7532 8.7913 -171.5444 -170.2795 9.3848 -178.0957 0.6784 -0.8201 177.954 177.7977 -0.6048 0.557 -177.8455 174.5239 -65.4731 54.6682 59.4564 179.4593 -60.3993 -65.0991 54.9038 175.0452 0.133 -179.8275 -178.6314 1.4081 0.3944 -179.0367 178.7964 -0.6347 -179.5695 0.3908 0.7827 -179.2571 179.3264 -1.2359 -1.0477 178.39 -31.1236 149.206 144.8594 -34.811 -6.1365 175.3473 177.4589 -1.0573 5.2225 -174.7244 -178.573 1.4801 -178.5235 1.2292 0.0215 179.7741 179.2337 -0.7948 -0.8186 179.1529 0.7291 -179.6142 -179.0166 0.6401 -0.357 179.986 179.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.6922159999998 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10.389595 4.381151 1.525751 5.297660 4.940488 0.000000 8.096499 4.656419 4.999799 5.844974 7.668103 7.677673 5.526749 5.383045 5.417893 2.989549 5.412169 1.415766 3.701260 2.783221 5.563263 2.458545 2.447276 6.927274 0.000000 7.747531 4.122514 4.808261 5.080277 7.059516 8.827135 5.987181 4.477488 5.238391 4.392079 6.623868 2.421650 4.713400 2.404929 5.071361 1.404979 2.833191 6.517380 1.425226 0.000000 7.432444 4.145043 4.368388 5.659016 7.103451 8.021727 6.652545 5.227534 4.529876 2.894068 5.703767 2.495457 4.433450 2.418898 5.050871 2.855214 1.408358 6.241001 1.424465 2.469183 0.000000 10.118147 7.059997 7.002235 8.171391 10.016520 5.158620 3.988721 7.894176 7.563942 1.250732 2.939982 1.411248 1.428444 5.209655 7.827485 4.981543 4.451656 9.126776 2.533318 3.772722 3.046985 0.000000 13.613824 10.798040 10.545475 11.593166 13.700500 2.429476 2.439284 11.484166 11.389112 4.439581 2.427308 4.761591 2.464354 8.926598 11.437016 8.440362 8.270922 12.793721 6.154959 7.072827 6.871373 3.829859 0.000000 12.525287 9.576508 9.431948 10.599537 12.533056 2.878771 2.971330 10.347764 10.049844 2.990502 1.250625 3.662615 1.415490 7.720629 10.315497 7.381410 6.956802 11.619933 4.990379 6.069730 5.548551 2.524433 1.519262 0.000000 14.630507 12.009985 11.602898 12.779893 14.863457 1.393016 3.696499 12.778775 12.517516 5.358030 2.973225 6.050689 3.720542 10.149738 12.575623 9.748365 9.396152 13.891066 7.409867 8.403247 7.993707 4.981087 1.422286 2.553764 0.000000 13.919487 11.035192 10.869369 11.660993 13.916452 3.672525 1.424449 11.548209 11.800027 5.310019 3.670652 5.004035 3.009744 9.169901 11.667097 8.478869 8.716264 13.094307 6.409998 7.077953 7.361077 4.430249 1.416549 2.607476 2.383323 0.000000 15.773068 13.223637 12.770536 13.855254 16.045673 2.388858 4.204543 13.928172 13.807063 6.722140 4.346866 7.215856 4.918933 11.356652 13.737231 10.862489 10.674421 15.085194 8.600231 9.492337 9.277471 6.255981 2.490767 3.867490 1.405550 2.780587 0.000000 15.098213 12.318817 12.090093 12.801913 15.147218 4.199193 2.403617 12.774826 13.139951 6.683745 4.865687 6.340068 4.394964 10.464621 12.887423 9.706322 10.063584 14.334072 7.731211 8.308315 8.722735 5.816410 2.498657 3.908608 2.807136 1.399920 2.449613 0.000000 15.991201 13.361220 12.993060 13.862675 16.175221 3.681075 3.694154 13.921576 14.090133 7.288858 5.125381 7.333683 5.184088 11.494674 13.878639 10.838630 10.971192 15.289159 8.735820 9.444964 9.596840 6.602198 2.875417 4.391653 2.427248 2.409517 1.410871 1.412700 0.000000 6.659006 2.923405 4.273018 3.640528 5.478833 11.008437 7.950095 2.632172 4.424672 6.431665 8.787203 4.606672 6.894815 2.179256 3.923779 1.094351 3.459245 5.298734 3.459618 2.186354 3.949056 5.936051 9.226156 8.254556 10.568206 9.132648 11.620953 10.294693 11.492069 0.000000 5.970927 2.952103 3.309040 4.898339 5.557316 9.863485 8.832479 4.426744 2.688026 4.699023 7.565166 4.668539 6.556871 2.176399 3.850740 3.458643 1.094538 4.651700 3.446388 3.927251 2.180552 5.144391 8.953998 7.580175 9.993449 9.518991 11.312268 10.882660 11.712858 4.350320 0.000000 2.438086 3.063895 2.711023 3.394555 2.068927 13.757546 12.378481 4.139613 2.613912 8.744907 11.660064 8.324787 10.376443 4.446729 2.177451 5.573837 4.747547 1.100150 6.965522 6.740750 6.086488 9.049488 12.784649 11.533552 13.838473 13.193138 15.084081 14.477119 15.379257 5.736269 4.230999 0.000000 8.508483 4.979317 5.663169 5.643756 7.786528 8.837873 5.442915 5.063338 6.209791 4.904464 6.759627 2.635443 4.686974 3.402459 5.855701 2.164408 3.929924 7.336246 2.191298 1.096740 3.462907 4.044698 6.868781 6.053195 8.248566 6.660027 9.227119 7.798594 9.022883 2.514267 5.023938 7.658028 0.000000 8.004471 5.011525 5.000850 6.549487 7.860453 7.353358 6.663359 6.202493 5.130437 2.173256 5.056143 2.744985 4.169443 3.417009 5.829058 3.945794 2.178886 6.903805 2.181048 3.454423 1.090814 2.750056 6.491825 5.086105 7.490416 7.176310 8.828629 8.556102 9.297611 5.039553 2.525827 6.624236 4.360180 0.000000 9.890977 6.534999 6.819440 7.406348 9.499447 6.572325 3.526525 6.980850 7.427903 3.232180 4.543506 1.023259 2.425069 4.697334 7.376368 3.929327 4.519259 8.818108 2.072850 2.527230 3.376288 2.087350 4.616594 3.769764 5.992831 4.570566 7.031249 5.832898 6.956976 4.634704 5.500325 8.955800 2.291037 3.747410 0.000000 11.380522 8.472881 8.305370 9.149376 11.340166 4.610131 2.007769 9.070512 9.245274 3.237139 3.223694 2.472847 1.023928 6.606414 9.091338 5.989869 6.157386 10.508254 3.856489 4.610631 4.829365 2.115163 2.546293 2.085376 3.896398 2.595034 4.890718 3.909768 4.889399 6.730420 6.992658 10.601027 4.370248 4.763800 2.183172 0.000000 16.548108 14.120060 13.577034 14.752382 16.912314 2.589955 5.297048 14.884115 14.641650 7.464046 5.001750 8.163305 5.845295 12.261807 14.593462 11.830231 11.513688 15.908900 9.526753 10.475599 10.117870 7.122935 3.463043 4.712564 2.159771 3.872967 1.092868 3.450856 2.193617 12.617874 12.094061 15.873721 10.254786 9.595812 8.042487 5.894943 0.000000 15.383297 12.571137 12.414477 12.941276 15.360075 5.291571 2.604469 12.901674 13.497718 7.399208 5.788232 6.737521 5.042068 10.748459 13.135391 9.870578 10.482529 14.615151 8.084811 8.488095 9.191581 6.420226 3.470836 4.769252 3.899301 2.163356 3.452561 1.092656 2.198569 10.355907 11.365514 14.828764 7.853512 9.141420 6.091667 4.394810 4.376285 0.000000 16.939214 14.368980 13.969662 14.784364 17.151804 4.559677 4.574352 14.891479 15.135741 8.377824 6.192490 8.365270 6.256032 12.508305 14.850791 11.808733 12.021021 16.273855 9.762210 10.415731 10.655458 7.677446 3.969020 5.484791 3.420352 3.405306 2.173463 2.173878 1.093618 12.422310 12.777007 16.393022 9.940338 10.375799 7.941310 5.906924 2.532414 2.537653 0.000000 0.3989786 0.0367525 0.0364488 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= 288 288 288 288 288 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 20503 NPrTT= 105748 LenC2= 13500 LenP2D= 41039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 282 284 284 284 286 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2380.48745982223 -2379.29981888037 1.187640941864 -2380.88302371288 -1.583204832511 -2380.96740107707 -0.084377364187 -2381.23355125122 -0.266150174157 -2381.27693674007 -0.043385488845 -2381.29165511973 -0.014718379658 -2381.29425641992 -0.002601300194 -2381.29441328027 -0.000156860349 -2381.29442668972 -0.000013409451 -2381.29442996763 -0.000003277903 -2381.29439333911 0.000036628517 -2381.29439675302 -0.000003413909 -2381.29439465032 0.000002102695 -2381.29439723399 -0.000002583673 -2381.29439730647 -0.000000072470 -2381.29439730883 -0.000000002367 -2381.29439730877 0.000000000058 -2381.29439730887 -0.000000000098 -2381.29439730887 0.000000000000 -2381.29439731 20 2.375360824415e+03 -1.164907368273e+04 3.877310822654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341368 IEndB= 341368 NGot= 402653184 MDV= 402435059 LenX= 402435059 LenY= 402328342 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66291221e+00 -2.30599286e+00 -7.78287519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.012961686 -0.018485998 0.028132475 -0.059141595 -0.056803776 0.067890488 -0.034756215 0.025623812 0.050091025 0.001039717 -0.055999957 -0.030105206 0.029294397 -0.005566721 -0.043330813 0.034415340 -0.016842811 0.047197971 0.019733611 0.045206625 -0.035550082 0.064988103 -0.080157007 -0.171485958 0.047267324 0.181545383 0.053587551 0.014248017 0.052878607 0.037354601 -0.001827232 0.060243081 0.045500551 -0.003992654 0.005024553 0.004546929 0.002754781 0.000729870 0.000041266 -0.066990344 -0.007596758 0.007438365 0.033557139 -0.004935599 0.023171362 0.011904662 -0.012222735 -0.010228700 0.011676498 0.009372430 0.006592577 -0.017076671 0.036231182 0.015907876 -0.017594842 -0.008681568 -0.003162528 -0.001645941 0.003918985 0.002457171 -0.006506579 0.011815294 0.008635921 -0.011249699 -0.054769090 -0.039269755 -0.009941049 -0.004167453 -0.001371358 0.016333034 -0.056407311 -0.045231293 -0.026145216 0.011368396 -0.034687682 -0.015550306 -0.033672601 0.025299741 -0.004790299 -0.005997892 0.003935179 -0.006447859 0.001104314 -0.005570095 -0.009212234 -0.004957864 -0.001992413 0.000192695 0.001624727 0.000998762 0.000107781 -0.001809299 -0.001291559 -0.008336842 -0.011968129 -0.001021109 -0.003020935 -0.003953740 -0.002517496 0.002771723 -0.004693582 -0.004004217 -0.000352092 0.000766319 0.000630339 -0.001600789 0.000985534 0.001008356 0.001966624 -0.000664562 0.002150875 0.001289881 0.002163140 -0.001615949 -0.000323621 -0.000247800 -0.000133169 0.181545383 0.035067786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2381.41068943606 -2381.41073090117 -0.000041465114 -2381.41072985039 0.000001050782 -2381.41073098326 -0.000001132874 -2381.41073116109 -0.000000177825 -2381.41073119688 -0.000000035795 -2381.41073120311 -0.000000006228 -2381.41073120318 -0.000000000066 -2381.41073120332 -0.000000000141 -2381.41073120 9 2.372374475710e+03 -1.146394697470e+04 3.787079093127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341368 IEndB= 341368 NGot= 402653184 MDV= 402435059 LenX= 402435059 LenY= 402328342 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. Fock matrices will be formed incrementally for 20 cycles. (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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9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74387 1.22397 0.97479 1.01113 1.09710 0.91422 1.79950 1.79101 1.79608 0.22767 0.22825 0.22786 0.88071 0.77382 0.83788 0.90768 0.70298 0.83008 0.74106 1.22734 0.97828 1.00481 1.13355 0.63571 1.79771 1.79718 1.79627 0.20936 0.20956 0.20825 0.70650 0.69659 0.70088 0.51675 0.46593 0.30023 1.13104 0.86122 1.03174 0.91643 1.27363 1.38810 1.24050 0.40925 0.48463 0.40110 1.13105 0.86122 1.03380 0.91206 1.41542 1.21236 1.27547 0.48497 0.37297 0.41230 1.13105 0.86127 1.03029 0.92344 1.27586 1.40644 1.21640 0.42940 0.47343 0.39031 1.13100 0.86128 1.03020 0.91521 1.42666 1.33179 1.15439 0.48852 0.45327 0.36126 1.13098 0.86134 1.02392 0.92191 1.24242 1.40873 1.26523 0.42496 0.50852 0.43348 1.13290 0.85885 0.98503 1.01658 1.22973 1.19487 0.82388 0.48354 0.48628 0.28258 1.13288 0.85889 0.98040 1.01857 1.21062 0.99776 1.04659 0.48884 0.37728 0.42087 1.13254 0.85913 0.97939 0.85567 1.28105 1.03600 1.05987 0.40628 0.32058 0.26720 1.13257 0.85908 0.98420 0.85920 1.32170 1.02779 1.01166 0.41717 0.23446 0.30197 1.15911 0.83115 0.82049 0.75282 0.96938 1.14771 1.00903 0.16065 0.43874 0.20864 1.15917 0.83108 0.82538 0.74380 0.95716 1.05489 1.10607 0.14440 0.29102 0.38076 1.17442 0.81391 0.74612 0.59158 0.76605 0.88485 0.93215 -0.05135 0.19588 0.04045 1.17488 0.81375 0.79263 0.46459 0.83055 0.76716 0.71427 0.03578 0.12049 0.05863 1.17439 0.81405 0.75647 0.53458 0.91981 0.78725 0.90632 -0.00460 0.17205 0.14387 1.17439 0.81399 0.75555 0.56371 0.92582 0.79172 0.89225 0.00614 0.19366 0.11508 1.17462 0.81399 0.76101 0.69666 0.77108 0.91623 0.77974 0.05341 0.15529 0.10289 1.17442 0.81409 0.77039 0.30631 0.81337 0.82656 0.92113 -0.10294 0.08693 -0.12612 1.17433 0.81410 0.74735 0.56225 0.91569 0.82448 0.88889 0.13480 0.23045 0.13695 1.17435 0.81406 0.75293 0.56369 0.91560 0.80442 0.90565 0.02038 0.19543 0.16404 1.17447 0.81436 0.79210 0.13512 0.83981 0.80957 0.84192 0.10451 0.11211 0.07514 1.17425 0.81394 0.74396 0.49796 0.89953 0.85378 0.88541 0.05906 0.16381 0.00188 1.17451 0.81405 0.78879 0.23882 0.85999 0.84418 0.78506 0.07396 0.06773 0.13263 1.17452 0.81382 0.78040 0.34376 0.94130 0.80739 0.73277 -0.02159 0.11510 0.05259 1.17453 0.81380 0.77907 0.35130 0.79448 0.88833 0.79773 -0.00102 0.09069 0.02169 1.17433 0.81414 0.75140 0.55077 0.90063 0.82257 0.91314 0.14242 0.17663 0.13264 1.17432 0.81414 0.74980 0.54826 0.87916 0.83598 0.92457 0.06968 0.20504 0.17235 1.17443 0.81416 0.76032 0.51451 0.91519 0.80694 0.87562 0.11768 0.17682 -0.01087 0.50584 0.20310 0.50625 0.20866 0.49900 0.18255 0.51322 0.24972 0.50225 0.17748 0.49499 0.19235 0.48743 0.17595 0.50711 0.22081 0.50719 0.22327 0.51241 0.23576 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S F F F F F O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.031420 0.874063 -0.137663 -0.111623 -0.137885 -0.153588 -0.221485 -0.494231 -0.532693 -0.197704 -0.149800 -0.497728 -0.493741 -0.094056 0.227289 -0.204173 -0.232310 -0.224942 0.515862 -0.429287 -0.310541 0.300891 -0.093573 0.220270 0.259938 0.289392 -0.378669 -0.373293 -0.144811 0.291066 0.285091 0.318447 0.237062 0.320270 0.312656 0.336621 0.272078 0.269546 0.251833 0.00000 -3.84576112e+00 -2.52490536e+00 -1.03687534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7749 -6.4177 -2.6355 11.9867 -177.1250 -188.9852 -184.3017 22.7026 31.5876 0.7664 6.3456 -5.5146 -0.8311 22.7026 31.5876 0.7664 -1100.8691 22.1911 -19.6389 -149.2080 -194.3620 76.6026 -113.6669 -6.5972 -15.9890 32.8858 -28793.0172 -1510.6973 -1714.3531 1153.9863 1319.3895 -116.4405 10.5206 525.4764 42.2979 -5487.8365 -5600.3168 -522.7852 77.9973 221.5837 21.8684 0 -2381.4107312 9.752E-9 2.238E-5 4.717825,-4.0999417,-0.6178833,16.8788358,23.4846145,0.5698223 C01 [X(C16H10Cl1F5N2O4S1)] -3.8457611 -2.5249054 -1.0368753 @ -0.000009280 0.000019084 -0.000025020 -0.000001124 0.000016894 -0.000112252 -0.000000630 -0.000002942 -0.000008650 -0.000004658 -0.000001610 -0.000022058 0.000025638 0.000012547 -0.000044899 -0.000007599 -0.000015062 0.000018241 -0.000008492 -0.000007883 -0.000000405 -0.000012937 0.000009276 0.000083440 0.000000591 0.000023026 0.000021215 0.000017295 0.000004031 0.000018887 -0.000014453 0.000049915 0.000025311 -0.000027685 -0.000002392 -0.000009648 -0.000014743 0.000005509 -0.000004038 -0.000019968 -0.000003916 -0.000011710 0.000054139 -0.000008533 0.000032777 0.000014957 0.000004305 0.000009469 0.000006882 0.000006137 0.000015250 -0.000048997 -0.000044841 0.000052124 0.000015983 -0.000002575 0.000015151 -0.000010455 -0.000003100 -0.000002906 -0.000009438 0.000006333 -0.000004588 -0.000007186 -0.000006935 -0.000007205 0.000058592 0.000024215 -0.000028368 0.000010121 -0.000076106 0.000002310 -0.000013158 -0.000016952 -0.000005354 -0.000014933 0.000015130 0.000011062 0.000005650 0.000003847 0.000009173 -0.000008493 0.000004631 -0.000002829 -0.000006114 -0.000023989 -0.000017489 -0.000003115 0.000007852 -0.000001972 0.000002665 -0.000001916 -0.000000305 0.000001769 -0.000001943 -0.000004138 0.000000088 0.000008341 0.000000083 -0.000005230 -0.000009084 0.000006744 0.000002977 0.000009189 -0.000003328 0.000014841 -0.000002240 0.000000054 0.000005094 -0.000002669 0.000003566 0.000010645 0.000002962 -0.000005007 0.000000762 0.000001462 -0.000002686 446.6922159999998 AuxInfo=1/0/N:29,27,28,20,21,16,17,19,14,25,26,23,24,18,22,15,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(2,3)(4,5)(6,7)(10,11)(18,19)(21,22)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,25.1,26.1,27.1,28.1/rA:39ClSFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s2s3s4;s14;s14;s1s5s15;s12;s16s19;s17s19;s10s12s13;;s11s13s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s21;s12;s13;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000180841 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H10ClF5N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.6922159999998 0 1 AuxInfo=1/0/N:29,27,28,20,21,16,17,19,14,25,26,23,24,18,22,15,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(2,3)(4,5)(6,7)(10,11)(18,19)(21,22)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,25.1,26.1,27.1,28.1/rA:39ClSFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s2s3s4;s14;s14;s1s5s15;s12;s16s19;s17s19;s10s12s13;;s11s13s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s21;s12;s13;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15748.inp" -scrdir="/scratch/" chk=000180841-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 000180841 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 35 32 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 3 0 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000032 0.083905 0.027542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.071352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2923.0826846656 326 760 326 115 115 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.6922159999998 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6.819439 7.406348 9.499448 6.572325 3.526525 6.980850 7.427903 3.232180 4.543506 1.023258 2.425069 4.697333 7.376368 3.929326 4.519259 8.818108 2.072850 2.527230 3.376288 2.087350 4.616594 3.769765 5.992831 4.570566 7.031249 5.832898 6.956975 4.634704 5.500325 8.955800 2.291037 3.747410 0.000000 11.380521 8.472882 8.305369 9.149375 11.340166 4.610131 2.007770 9.070512 9.245274 3.237139 3.223694 2.472847 1.023928 6.606413 9.091337 5.989869 6.157387 10.508254 3.856489 4.610631 4.829365 2.115164 2.546293 2.085376 3.896398 2.595034 4.890719 3.909768 4.889399 6.730419 6.992658 10.601027 4.370248 4.763800 2.183172 0.000000 16.548108 14.120061 13.577034 14.752382 16.912315 2.589955 5.297048 14.884115 14.641650 7.464046 5.001750 8.163305 5.845295 12.261807 14.593462 11.830231 11.513689 15.908901 9.526754 10.475599 10.117870 7.122936 3.463044 4.712564 2.159771 3.872968 1.092867 3.450856 2.193617 12.617874 12.094061 15.873722 10.254786 9.595812 8.042488 5.894944 0.000000 15.383297 12.571137 12.414477 12.941275 15.360075 5.291571 2.604468 12.901673 13.497718 7.399207 5.788232 6.737520 5.042067 10.748458 13.135390 9.870577 10.482529 14.615150 8.084811 8.488095 9.191580 6.420226 3.470836 4.769252 3.899302 2.163356 3.452561 1.092656 2.198569 10.355906 11.365514 14.828764 7.853511 9.141419 6.091667 4.394809 4.376285 0.000000 16.939214 14.368981 13.969662 14.784364 17.151805 4.559676 4.574352 14.891479 15.135742 8.377824 6.192490 8.365270 6.256032 12.508305 14.850791 11.808732 12.021022 16.273855 9.762211 10.415731 10.655459 7.677447 3.969020 5.484790 3.420352 3.405307 2.173463 2.173878 1.093619 12.422310 12.777007 16.393022 9.940338 10.375799 7.941310 5.906925 2.532414 2.537654 0.000000 C16H10ClF5N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.6922159999998 AuxInfo=1/0/N:29,27,28,20,21,16,17,19,14,25,26,23,24,18,22,15,1,6,7,5,3,4,12,13,11,10,8,9,2/E:(2,3)(4,5)(6,7)(10,11)(18,19)(21,22)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,25.1,26.1,27.1,28.1/rA:39ClSFFFFFO1O1O1O1NNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s2;s2;;;;;s2;s2s3s4;s14;s14;s1s5s15;s12;s16s19;s17s19;s10s12s13;;s11s13s23;s6s23;s7s23;s25;s26;s27s28;s16;s17;s18;s20;s21;s12;s13;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3989786 0.0367525 0.0364488 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= 20503 NPrTT= 105748 LenC2= 13500 LenP2D= 41039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 283 283 284 287 287 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2380.52359410690 -2377.54606785926 2.977526247638 -2379.57529199249 -2.029224133232 -2381.27323807585 -1.697946083363 -2381.21597921629 0.057258859561 -2381.19485558328 0.021123633015 -2381.40656821465 -0.211712631377 -2381.40981160391 -0.003243389256 -2381.41028738724 -0.000475783336 -2381.41049004410 -0.000202656858 -2381.41053417413 -0.000044130033 -2381.41074527559 -0.000211101456 -2381.41074282193 0.000002453660 -2381.41074167649 0.000001145445 -2381.41074967739 -0.000008000899 -2381.41075280495 -0.000003127561 -2381.41075286227 -0.000000057322 -2381.41075286457 -0.000000002305 -2381.41075286477 -0.000000000193 -2381.41075286486 -0.000000000091 -2381.41075286492 -0.000000000060 -2381.41075286 21 2.372374421015e+03 -1.146394684415e+04 3.787078985609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341896 IEndB= 341896 NGot= 402653184 MDV= 402434531 LenX= 402434531 LenY= 402327814 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 7.84D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 3.37D+02 3.55D+00. 117 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 1.69D+00 1.49D-01. 117 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 2.11D-03 5.39D-03. 113 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 8.46D-07 6.12D-05. 38 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 9.36D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.61D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 622 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.586 -3.450 216.457 13.636 25.043 170.462 612.836 -31.071 553.040 32.548 107.254 376.699 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5563S 2017-09-20T09:01:55.000+02:00 -100.73228 -88.30820 -24.33987 -24.33879 -24.33028 -24.30984 -24.30572 -18.78911 -18.78647 -18.77731 -18.77660 -14.08434 -14.07584 -10.12709 -10.07915 -10.07544 -10.05459 -10.04464 -10.03939 -10.00177 -9.98111 -9.97802 -9.96677 -9.96152 -9.95794 -9.95719 -9.95446 -9.95353 -9.94095 -9.21087 -7.90092 -7.03739 -7.02286 -7.02216 -5.92101 -5.91872 -5.91774 -1.19977 -1.15619 -1.14774 -1.13989 -1.13865 -1.01271 -0.98745 -0.98660 -0.91360 -0.90117 -0.88089 -0.84174 -0.82238 -0.81649 -0.75382 -0.74035 -0.73016 -0.72604 -0.72433 -0.67906 -0.64724 -0.62013 -0.60991 -0.60674 -0.60007 -0.57606 -0.56428 -0.55090 -0.54143 -0.53828 -0.52833 -0.52495 -0.52071 -0.50471 -0.49160 -0.48535 -0.47388 -0.47211 -0.45998 -0.45213 -0.44985 -0.44944 -0.43713 -0.43165 -0.42197 -0.42116 -0.41383 -0.41314 -0.41213 -0.40156 -0.40097 -0.39810 -0.39497 -0.39293 -0.38727 -0.38664 -0.38475 -0.36867 -0.36320 -0.35391 -0.35134 -0.35045 -0.34726 -0.34719 -0.31883 -0.30024 -0.29450 -0.27927 -0.27391 -0.27185 -0.27075 -0.26546 -0.26329 -0.26106 -0.25977 -0.25305 -0.23976 -0.23272 -0.12989 -0.11967 -0.10051 -0.08304 -0.08000 -0.07127 -0.05668 -0.04997 -0.03956 -0.02640 -0.01716 -0.01190 -0.00303 0.01125 0.02711 0.04440 0.05582 0.06415 0.06894 0.07910 0.08657 0.09506 0.09744 0.10469 0.11047 0.11857 0.12330 0.12604 0.13701 0.14385 0.14722 0.15264 0.16202 0.17801 0.19048 0.19488 0.20988 0.21270 0.21864 0.22308 0.22851 0.23282 0.23958 0.24576 0.25716 0.26058 0.26522 0.27097 0.28073 0.28260 0.28553 0.28760 0.29134 0.29680 0.29957 0.30278 0.30864 0.31357 0.31809 0.32470 0.32640 0.33260 0.33521 0.34114 0.34445 0.34548 0.35289 0.35417 0.36252 0.37026 0.37217 0.38545 0.38718 0.38813 0.39620 0.40394 0.42389 0.42809 0.42949 0.43781 0.45779 0.46006 0.47028 0.47550 0.47727 0.48526 0.48905 0.51026 0.52840 0.53709 0.54357 0.54887 0.56440 0.56566 0.57923 0.57988 0.58516 0.58786 0.59720 0.61872 0.62193 0.63406 0.64657 0.65653 0.66223 0.66723 0.68083 0.69353 0.69678 0.71536 0.72451 0.72885 0.74401 0.74922 0.76303 0.77526 0.77832 0.78055 0.78700 0.79824 0.81161 0.81863 0.82831 0.83740 0.85535 0.86249 0.87545 0.88608 0.89718 0.90243 0.90822 0.91319 0.92120 0.92912 0.93919 0.94822 0.95070 0.95775 0.96413 0.96587 0.99372 0.99644 1.00177 1.01559 1.03049 1.03253 1.04245 1.06271 1.06905 1.08621 1.08705 1.09893 1.11485 1.11760 1.14748 1.16012 1.17542 1.17980 1.19278 1.28185 1.30709 1.33962 1.37574 1.38953 1.41142 1.46083 1.47585 1.65796 1.68370 1.81703 1.85102 1.86118 1.93167 1.94781 5.06302 5.11152 5.14348 5.85832 5.86924 5.88496 7.38869 8.65725 22.20133 22.25322 22.27011 22.36923 22.45299 22.46954 22.49342 22.50565 22.50668 22.53442 22.58668 22.58814 22.61050 22.67771 22.71207 22.73747 31.42436 31.47929 41.40859 41.41603 41.51319 41.52027 52.89947 52.90672 52.92568 52.93896 52.96882 191.63943 217.53401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S F F F F F O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H 0.031385 0.874035 -0.137671 -0.111648 -0.137894 -0.153586 -0.221492 -0.494254 -0.532682 -0.197730 -0.149793 -0.497722 -0.493757 -0.094074 0.227368 -0.204202 -0.232252 -0.224906 0.515830 -0.429224 -0.310606 0.300957 -0.093699 0.220240 0.259992 0.289485 -0.378672 -0.373290 -0.144822 0.291076 0.285082 0.318445 0.237051 0.320280 0.312658 0.336614 0.272076 0.269564 0.251837 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 24 25 26 27 28 29 Cl S F F F F F O O O O N N C C C C C C C C C C C C C C C C 0.031385 0.874035 -0.137671 -0.111648 -0.137894 -0.153586 -0.221492 -0.494254 -0.532682 -0.197730 -0.149793 -0.185064 -0.157143 -0.094074 0.227368 0.086874 0.052830 0.093539 0.515830 -0.192173 0.009674 0.300957 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