Gaussian 09 GINC-KIMIK2064 CBGUSER 000252666 EM64L-G09RevD.01 15-Feb-2018 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 362.31889999999976 0 1 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25522.inp" -scrdir="/scratch/" chk=000252666.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 000252666 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 32 32 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 21 21 22 23 24 25 25 25 3 4 7 12 13 19 20 24 10 26 11 20 30 21 24 37 14 15 13 14 17 18 16 27 16 28 29 22 31 23 32 20 33 34 22 23 35 36 25 38 39 40 1.4479 1.4415 1.741 1.7115 1.74 1.8043 1.2147 1.2096 1.4086 1.0308 1.419 1.4211 1.0267 1.4198 1.4281 1.0243 1.4125 1.414 1.4082 1.4035 1.4022 1.4025 1.3965 1.0851 1.391 1.094 1.0938 1.3907 1.0974 1.3895 1.0981 1.4986 1.1136 1.1102 1.409 1.4172 1.0974 1.0872 1.4996 1.099 1.1054 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 3 4 4 7 13 1 1 10 11 11 20 21 21 24 7 7 14 8 8 13 1 1 17 2 2 11 10 10 11 10 10 16 13 13 15 12 12 22 12 12 23 2 2 2 20 20 33 5 5 8 9 9 22 17 17 21 18 18 21 6 6 9 24 24 24 38 38 39 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 7 12 7 12 12 19 10 26 26 20 30 30 24 37 37 14 15 15 13 14 14 17 18 18 11 16 16 11 27 27 16 28 28 15 29 29 22 31 31 23 32 32 20 33 34 33 34 34 8 19 19 22 23 23 21 35 35 21 36 36 9 25 25 38 39 40 39 40 40 121.4306 101.7408 109.7733 108.5129 110.1346 103.4611 100.4683 126.9936 117.4573 115.4552 126.2673 117.5773 116.1336 126.2881 115.8175 117.8942 118.2234 121.4359 120.328 120.6059 119.1519 120.2395 120.8075 119.6914 119.4957 119.8789 119.8388 120.1225 119.1209 120.3954 120.4819 119.6729 120.9985 119.2093 120.5119 120.012 119.4716 120.8051 120.0639 119.1303 120.7356 119.7976 119.4649 109.7793 108.0585 111.7859 110.3902 110.791 105.9393 117.2094 124.7902 117.929 122.6609 117.2997 120.0392 119.4995 120.0912 120.4092 119.4219 119.7124 120.8653 121.9677 124.7073 113.325 112.8212 109.7559 112.8111 106.5347 108.018 106.5224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3 3 4 4 12 12 3 3 4 4 7 7 19 19 13 13 13 1 1 26 26 20 20 30 30 11 11 30 30 24 24 37 37 21 21 37 37 7 7 15 15 7 7 14 14 8 8 14 14 8 8 13 13 1 1 18 18 1 1 17 17 2 2 11 11 10 10 28 28 12 12 31 31 12 12 32 32 2 2 33 33 34 34 9 9 23 23 9 9 22 22 6 6 6 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 7 7 7 7 7 7 12 12 12 12 12 12 13 13 19 19 19 10 10 10 10 11 11 11 11 20 20 20 20 21 21 21 21 24 24 24 24 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 10 26 10 26 10 26 17 18 17 18 17 18 11 16 20 33 34 14 15 14 15 13 14 13 14 5 19 5 19 22 23 22 23 6 25 6 25 11 27 11 27 16 28 16 28 2 16 2 16 10 27 10 27 22 31 22 31 23 32 23 32 15 29 15 29 13 29 13 29 21 35 21 35 21 36 21 36 5 8 5 8 5 8 17 35 17 35 18 36 18 36 38 39 40 38 39 40 -167.008 9.2885 -37.8644 138.4321 79.0987 -104.6049 166.1158 -13.034 29.8951 -149.2547 -85.9218 94.9284 36.6727 -147.915 -53.7055 -174.1492 69.6588 -168.2001 10.5094 15.4395 -165.851 -15.3474 164.063 162.886 -17.7036 175.6204 -7.3043 -2.6354 174.4399 0.4465 -179.6944 -179.4188 0.4402 0.2637 -179.7822 -179.8734 0.0806 178.2175 -1.289 -0.5068 179.9867 -177.9291 6.0728 0.7536 -175.2445 -5.3668 179.2341 175.2293 -0.1699 -179.1972 0.3089 0.2154 179.7215 -179.7907 -0.1122 -0.6393 179.0393 179.7252 0.2268 0.5642 -178.9342 -174.9824 4.2473 0.4186 179.6483 -0.7069 -179.9408 175.3631 -3.8708 0.2878 -179.8394 -179.3937 0.479 -0.1411 -179.9133 179.3589 -0.4132 -139.321 43.8465 -20.3011 162.8664 96.7325 -80.1001 179.9965 0.1242 0.1412 -179.7312 179.9231 -0.3075 -0.214 179.5555 118.5171 -0.1165 -118.7283 -61.4355 179.9308 61.3191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89821 LenC2= 13982 LenP2D= 42388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00440 0.00715 0.00776 0.00976 0.01178 0.01251 0.01351 0.01413 0.01524 0.01533 0.01753 0.01852 0.01880 0.01903 0.01965 0.01977 0.01999 0.02030 0.02068 0.02091 0.02107 0.02119 0.02143 0.02167 0.02181 0.02200 0.02257 0.02862 0.03142 0.04087 0.05965 0.06428 0.06525 0.07155 0.07389 0.09652 0.10479 0.11128 0.11515 0.12075 0.14083 0.14165 0.15276 0.15728 0.15803 0.15961 0.15984 0.15996 0.16003 0.16010 0.16032 0.16123 0.16292 0.16831 0.18587 0.20079 0.20768 0.21843 0.22001 0.22207 0.22511 0.22830 0.23005 0.23239 0.23670 0.24316 0.24578 0.24666 0.24903 0.25075 0.25655 0.26964 0.28712 0.29379 0.31353 0.32286 0.32586 0.32940 0.33255 0.33518 0.33841 0.33896 0.33977 0.34023 0.34377 0.34612 0.35133 0.35433 0.37583 0.39599 0.40477 0.40645 0.40828 0.41661 0.41715 0.41971 0.42450 0.43023 0.43459 0.44013 0.44069 0.44377 0.44543 0.45041 0.45785 0.46273 0.46873 0.48043 0.49446 0.53780 0.93960 0.97043 0.99961 RFO step: Lambda=-2.77491727D-09. 1 2 0.00044193 0.00000009 0.00000007 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 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.07269 3.06526 3.73905 3.56199 3.44870 3.57563 2.38832 2.38818 2.67884 1.96019 2.68609 2.63826 1.93627 2.68139 2.65315 1.93221 2.68624 2.69218 2.69092 2.67046 2.65522 2.65782 2.67367 2.07505 2.65656 2.06539 2.06897 2.66382 2.06835 2.65712 2.06886 2.87983 2.07619 2.08590 2.69091 2.69320 2.06154 2.07307 2.88230 2.08553 2.08490 2.08577 2.15845 1.80606 1.88257 1.83710 1.87573 1.88960 1.68245 2.01697 1.78909 2.00240 2.23616 2.05417 1.99226 2.24290 2.01584 2.02444 2.12812 2.06935 2.08545 2.11584 2.08214 2.08485 2.07598 2.05989 2.14731 2.10056 2.09328 2.08763 2.10627 2.09184 2.08501 2.08692 2.07939 2.11688 2.11328 2.08028 2.08938 2.07484 2.10119 2.10686 2.05830 2.10287 2.12142 1.95787 1.86648 1.89392 1.89715 1.93054 1.91669 2.11342 2.13996 2.02892 2.14300 2.04574 2.09438 2.08652 2.11282 2.08383 2.10492 2.08354 2.09471 2.15176 2.13074 2.00068 1.99324 1.90045 1.90026 1.89942 1.89761 1.86895 2.89562 0.70473 -1.10082 2.99148 0.90095 -1.28994 2.83281 -0.30599 0.46952 -2.66927 -1.50672 1.63767 0.57290 -2.63188 -0.92757 -3.00597 1.21058 -1.95107 1.21531 0.12564 -2.99117 -0.38848 2.78159 2.79230 -0.32081 3.13232 -0.05330 -0.04730 3.05026 0.04303 -3.10983 -3.09951 0.03083 0.00566 -3.13360 -3.13499 0.00894 -3.06680 0.06211 0.04979 -3.10448 3.11944 -0.02101 0.00200 -3.13844 -0.00620 -3.08482 3.10687 0.02826 3.04883 -0.08013 -0.06479 3.08943 3.13555 -0.03201 -0.00899 3.10664 3.14038 0.03532 0.00170 -3.10335 -3.05548 0.06216 0.02340 3.14104 -0.03847 3.12720 3.10195 -0.01557 0.00499 -3.14141 -3.11055 0.02624 0.00949 -3.12655 3.11413 -0.02191 -2.41883 0.76752 -0.35854 2.82781 1.74710 -1.34973 3.13589 -0.00098 0.00585 -3.13101 3.13919 -0.00799 -0.01333 3.12268 3.10549 0.97870 -1.05339 -0.03841 -2.16520 2.08589 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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 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0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00002 -0.00007 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00007 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00019 0.00030 0.00017 0.00029 0.00018 0.00029 0.00008 0.00014 0.00009 0.00015 0.00010 0.00016 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00026 0.00023 0.00014 0.00011 -0.00008 -0.00007 -0.00004 -0.00004 0.00004 0.00006 0.00001 0.00002 -0.00029 -0.00037 -0.00024 -0.00031 0.00014 0.00007 0.00009 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00008 0.00002 0.00002 -0.00003 -0.00014 -0.00004 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00013 0.00007 -0.00007 0.00010 0.00012 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00006 0.00007 0.00001 0.00015 0.00000 -0.00002 -0.00007 -0.00009 0.00067 0.00069 0.00064 0.00074 0.00076 0.00071 3.07270 3.06524 3.73915 3.56192 3.44875 3.57564 2.38833 2.38816 2.67886 1.96020 2.68609 2.63825 1.93627 2.68137 2.65317 1.93222 2.68624 2.69218 2.69092 2.67046 2.65523 2.65782 2.67366 2.07505 2.65657 2.06538 2.06897 2.66381 2.06835 2.65712 2.06886 2.87982 2.07619 2.08590 2.69092 2.69320 2.06154 2.07307 2.88231 2.08553 2.08491 2.08576 2.15845 1.80606 1.88256 1.83708 1.87573 1.88965 1.68243 2.01691 1.78906 2.00235 2.23615 2.05417 1.99228 2.24291 2.01584 2.02444 2.12814 2.06933 2.08546 2.11585 2.08215 2.08485 2.07598 2.05990 2.14730 2.10054 2.09328 2.08764 2.10627 2.09184 2.08501 2.08692 2.07938 2.11688 2.11327 2.08028 2.08939 2.07485 2.10118 2.10686 2.05831 2.10286 2.12142 1.95786 1.86648 1.89391 1.89715 1.93055 1.91670 2.11342 2.13995 2.02893 2.14302 2.04574 2.09437 2.08653 2.11282 2.08383 2.10493 2.08353 2.09471 2.15175 2.13079 2.00064 1.99317 1.90050 1.90028 1.89942 1.89761 1.86896 2.89580 0.70504 -1.10065 2.99177 0.90112 -1.28964 2.83289 -0.30585 0.46962 -2.66913 -1.50662 1.63782 0.57291 -2.63185 -0.92760 -3.00600 1.21055 -1.95081 1.21554 0.12578 -2.99106 -0.38856 2.78151 2.79226 -0.32085 3.13236 -0.05324 -0.04729 3.05029 0.04273 -3.11019 -3.09975 0.03051 0.00580 -3.13353 -3.13490 0.00896 -3.06683 0.06208 0.04979 -3.10448 3.11948 -0.02098 0.00202 -3.13844 -0.00618 -3.08480 3.10689 0.02827 3.04882 -0.08015 -0.06480 3.08941 3.13562 -0.03199 -0.00897 3.10660 3.14024 0.03529 0.00162 -3.10333 -3.05549 0.06215 0.02340 3.14103 -0.03849 3.12719 3.10195 -0.01556 0.00500 -3.14153 -3.11048 0.02617 0.00959 -3.12643 3.11414 -0.02189 -2.41881 0.76753 -0.35853 2.82781 1.74713 -1.34972 3.13582 -0.00091 0.00587 -3.13087 3.13919 -0.00800 -0.01340 3.12259 3.10616 0.97939 -1.05275 -0.03767 -2.16444 2.08661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001969 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.290485e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 2 2 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 19 21 21 22 23 24 25 25 25 3 4 7 12 13 19 20 24 10 26 11 20 30 21 24 37 14 15 13 14 17 18 16 27 16 28 29 22 31 23 32 20 33 34 22 23 35 36 25 38 39 40 1.626 1.6221 1.9786 1.8849 1.825 1.8921 1.2638 1.2638 1.4176 1.0373 1.4214 1.3961 1.0246 1.4189 1.404 1.0225 1.4215 1.4246 1.424 1.4131 1.4051 1.4065 1.4148 1.0981 1.4058 1.093 1.0949 1.4096 1.0945 1.4061 1.0948 1.5239 1.0987 1.1038 1.424 1.4252 1.0909 1.097 1.5252 1.1036 1.1033 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 3 3 4 4 7 13 1 1 10 11 11 20 21 21 24 7 7 14 8 8 13 1 1 17 2 2 11 10 10 11 10 10 16 13 13 15 12 12 22 12 12 23 2 2 2 20 20 33 5 5 8 9 9 22 17 17 21 18 18 21 6 6 9 24 24 24 38 38 39 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 7 12 7 12 12 19 10 26 26 20 30 30 24 37 37 14 15 15 13 14 14 17 18 18 11 16 16 11 27 27 16 28 28 15 29 29 22 31 31 23 32 32 20 33 34 33 34 34 8 19 19 22 23 23 21 35 35 21 36 36 9 25 25 38 39 40 39 40 40 123.67 103.4797 107.8634 105.2583 107.4717 108.2662 96.3973 115.564 102.507 114.729 128.1226 117.6954 114.1483 128.5089 115.499 115.992 121.9321 118.5653 119.4876 121.2287 119.2981 119.4534 118.945 118.023 123.0319 120.3532 119.9362 119.6122 120.6803 119.8534 119.4624 119.5716 119.1402 121.2882 121.082 119.1912 119.7126 118.8796 120.3895 120.714 117.932 120.4855 121.5484 112.1777 106.9413 108.5137 108.6989 110.6116 109.8183 121.0902 122.6107 116.2485 122.7851 117.2124 119.9993 119.5491 121.0556 119.3948 120.6033 119.3779 120.018 123.2868 122.0826 114.6304 114.2042 108.888 108.8772 108.829 108.725 107.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 4 4 12 12 3 3 4 4 7 7 19 19 13 13 13 1 1 26 26 20 20 30 30 11 11 30 30 24 24 37 37 21 21 37 37 7 7 15 15 7 7 14 14 8 8 14 14 8 8 13 13 1 1 18 18 1 1 17 17 2 2 11 11 10 10 28 28 12 12 31 31 12 12 32 32 2 2 33 33 34 34 9 9 23 23 9 9 22 22 6 6 6 9 9 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 7 7 7 7 7 7 12 12 12 12 12 12 13 13 19 19 19 10 10 10 10 11 11 11 11 20 20 20 20 21 21 21 21 24 24 24 24 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 10 26 10 26 10 26 17 18 17 18 17 18 11 16 20 33 34 14 15 14 15 13 14 13 14 5 19 5 19 22 23 22 23 6 25 6 25 11 27 11 27 16 28 16 28 2 16 2 16 10 27 10 27 22 31 22 31 23 32 23 32 15 29 15 29 13 29 13 29 21 35 21 35 21 36 21 36 5 8 5 8 5 8 17 35 17 35 18 36 18 36 38 39 40 38 39 165.9065 40.3783 -63.0726 171.3992 51.6204 -73.9079 162.3081 -17.5317 26.9016 -152.9382 -86.3288 93.8314 32.8246 -150.7957 -53.1459 -172.2295 69.3613 -111.7878 69.6319 7.1988 -171.3815 -22.2584 159.3732 159.9871 -18.3813 179.4688 -3.054 -2.7101 174.7671 2.4652 -178.1799 -177.5887 1.7662 0.3242 -179.542 -179.6217 0.5122 -175.715 3.5587 2.8526 -177.8738 178.7306 -1.2036 0.1148 -179.8194 -0.3555 -176.7469 178.0104 1.619 174.6854 -4.5911 -3.7124 177.0112 179.6535 -1.8341 -0.5152 177.9972 179.9302 2.0238 0.0975 -177.809 -175.0661 3.5615 1.3406 179.9682 -2.2043 179.1753 177.7284 -0.892 0.286 -179.9894 -178.2214 1.5033 0.5438 -179.1382 178.4267 -1.2553 -138.5889 43.9759 -20.5431 162.0216 100.1013 -77.334 179.673 -0.0562 0.3355 -179.3938 179.8625 -0.4575 -0.7637 178.9162 177.9313 56.0754 -60.355 -2.2008 -124.0567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.31889999999976 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148897 0.000000 1.447934 8.327649 0.000000 1.441509 6.929656 2.520173 0.000000 8.726066 3.781500 9.524756 9.066934 0.000000 6.802116 8.984791 7.770616 7.052060 10.755504 0.000000 1.741001 5.945896 2.480627 2.588970 7.092723 7.345683 0.000000 6.489521 3.013947 7.301169 6.844669 2.252486 9.286422 4.854489 0.000000 5.932598 9.593021 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3.769100 1.421417 6.896775 2.463249 0.000000 1.884922 7.058539 2.842025 2.831949 7.854286 5.286071 3.131417 5.912733 4.208103 3.480871 4.971481 0.000000 5.434821 1.824972 6.847319 5.456525 4.303509 7.145432 4.256441 2.479293 7.458489 2.839824 1.423973 5.432238 0.000000 3.921708 4.137087 5.008674 4.633595 4.741321 6.999842 2.482300 2.446080 6.515273 1.421500 1.413146 3.973669 2.450229 0.000000 3.451767 4.129799 4.871765 3.232623 6.463548 7.473443 2.443452 4.264239 7.393571 1.424640 2.844575 4.132481 2.455955 2.458442 0.000000 4.723507 2.812362 6.204314 4.415819 5.711755 7.379089 3.729309 3.762374 7.672078 2.445936 2.453674 5.049629 1.414844 2.818165 1.405792 0.000000 2.844424 6.381026 4.113278 3.134802 7.483615 4.245325 3.858909 5.696639 3.766966 3.721076 4.751780 1.405083 4.956732 4.112670 4.001739 4.595377 0.000000 2.832336 8.003228 3.088860 4.068670 8.171182 5.380331 3.925089 6.395878 3.727563 4.426665 5.694736 1.406457 6.404520 4.635258 5.326297 6.223667 2.471203 0.000000 7.655101 1.892140 9.024364 7.839947 2.448605 6.893914 6.626690 2.480607 7.610128 5.262526 2.958795 7.089441 2.771321 4.317045 5.158301 4.072052 6.387622 7.771752 0.000000 7.453540 2.842449 8.640388 7.932440 1.263844 7.262072 6.228104 1.396106 7.530650 4.981042 2.533718 6.918719 3.056698 3.756083 5.263471 4.463637 6.486809 7.401070 1.523939 0.000000 4.675428 7.730108 5.398277 5.393383 7.726417 2.981553 5.616408 6.438354 1.418929 5.543300 5.974096 2.790521 6.520690 5.422328 6.146982 6.579788 2.448385 2.459388 7.138068 7.034629 0.000000 4.159930 6.754878 5.248027 4.519853 7.409500 2.888892 5.081950 5.970603 2.495839 4.815428 5.295718 2.423740 5.572572 4.870891 5.138613 5.479380 1.409632 2.853116 6.406910 6.542263 1.423967 0.000000 4.141574 8.303445 4.481002 5.200560 8.106884 4.384035 5.126981 6.642533 2.427757 5.375079 6.155201 2.409961 6.890197 5.317786 6.220655 6.898193 2.831750 1.406087 7.788345 7.451829 1.425182 2.467427 0.000000 7.092323 8.457714 7.925662 7.564911 8.139084 1.263770 7.905312 7.494625 1.403985 7.545178 7.328844 5.230673 7.725187 7.195955 7.947951 8.006162 4.471908 4.990599 7.509863 7.640888 2.542698 3.066146 3.777418 0.000000 8.500030 9.675369 9.212424 9.044402 8.941621 2.443586 9.298200 8.590863 2.466271 8.957729 8.594999 6.619359 9.059311 8.504634 9.420497 9.441374 5.964719 6.190269 8.544083 8.617833 3.844296 4.568576 4.856565 1.525248 0.000000 2.424834 6.594863 2.784645 3.677737 7.171326 8.020610 1.037286 4.951176 6.926112 2.077437 4.020698 3.321330 4.796248 2.620152 3.346482 4.516021 4.265002 3.743247 6.926601 6.311854 5.625526 5.344516 4.934093 7.967042 9.275108 0.000000 4.107693 5.000295 4.906753 5.140081 4.776490 7.118180 2.730226 2.665368 6.316362 2.186415 2.174671 4.011507 3.443814 1.098072 3.454086 3.915804 4.394676 4.338243 4.865195 4.014948 5.283241 5.022673 4.972953 7.124988 8.335416 2.432118 0.000000 3.280078 4.992971 4.653105 2.637803 7.550513 7.957016 2.650736 5.356181 7.870416 2.177286 3.937211 4.303027 3.451536 3.444142 1.092956 2.183281 4.235402 5.582663 6.155217 6.342496 6.563794 5.503019 6.589785 8.451728 9.956641 3.670831 4.351009 0.000000 5.413593 2.928207 6.930243 4.799839 6.385106 7.788389 4.609034 4.645128 8.328283 3.438944 3.442126 5.789427 2.170600 3.912940 2.168109 1.094852 5.193121 7.047790 4.470261 5.138164 7.270165 6.053661 7.699371 8.542377 9.985947 5.475305 5.010441 2.516175 0.000000 6.421018 4.089121 7.335994 7.229717 2.472767 7.644190 4.993094 1.024630 7.284262 4.030129 2.103355 6.078527 3.365963 2.631269 4.807738 4.535861 6.068469 6.369059 3.388792 2.041914 6.600835 6.332020 6.623173 7.760627 8.780920 4.808628 2.436054 5.877454 5.489357 0.000000 2.956659 5.872397 4.445313 2.700932 7.555711 4.697817 3.838911 5.709109 4.670508 3.518893 4.606080 2.174445 4.501880 4.120015 3.405417 3.916230 1.094525 3.454702 6.155518 6.452672 3.447318 2.181996 3.925722 5.167243 6.689617 4.479800 4.655524 3.515578 4.350655 6.225461 0.000000 2.937522 8.692280 2.606229 4.373712 8.721392 6.424677 3.957754 6.892139 4.614084 4.745157 6.210594 2.176928 7.015983 5.004273 5.774721 6.807543 3.455376 1.094793 8.508316 8.000372 3.460822 3.947332 2.187809 5.943504 7.040078 3.569791 4.564759 5.969885 7.673161 6.735836 4.345665 0.000000 8.749313 2.449242 10.122902 8.894303 2.584802 7.527282 7.704340 3.368667 8.408273 6.332284 4.001795 8.159572 3.742484 5.378716 6.169201 5.002192 7.411020 8.819071 1.098671 2.145464 8.053389 7.344422 8.764506 8.181284 9.105144 7.996136 5.889787 7.139324 5.261996 4.169068 7.163101 9.567540 0.000000 7.322684 2.474867 8.729607 7.481650 3.051811 5.830146 6.562932 2.910100 6.698866 5.245686 3.183208 6.540949 3.004887 4.378286 5.142561 4.138808 5.700481 7.209079 1.103812 2.173735 6.308197 5.557678 7.096730 6.500898 7.540726 6.889323 4.911231 6.097831 4.529366 3.799545 5.506734 8.037533 1.802166 0.000000 5.027002 6.563885 6.230917 5.134916 7.399475 2.166939 5.853630 6.169073 2.738505 5.387450 5.550988 3.422670 5.632670 5.386678 5.491364 5.585972 2.182606 3.943893 6.170891 6.529539 2.177777 1.090919 3.451440 2.768250 4.281416 6.209568 5.663975 5.870945 6.017120 6.657244 2.531563 5.038135 7.018663 5.217924 0.000000 4.998852 9.184012 5.061775 6.165930 8.602919 4.896279 5.923261 7.288786 2.641362 6.254757 6.947409 3.407249 7.796551 6.092027 7.202369 7.889633 3.928692 2.166551 8.533662 8.076888 2.190640 3.461182 1.097021 4.042266 4.819201 5.579194 5.591818 7.593862 8.729052 7.147700 5.022529 2.517256 9.475757 7.856748 4.356506 0.000000 6.561229 9.252382 7.004607 7.403923 8.532191 3.222269 7.440306 7.678889 1.022484 7.398476 7.522796 4.709597 8.212163 7.054780 8.115187 8.468128 4.523589 3.937920 8.325171 8.102035 2.075569 3.377919 2.534577 2.067583 2.531302 7.268054 6.711677 8.599403 9.184297 7.697556 5.504167 4.644958 9.113444 7.458939 3.743217 2.298251 0.000000 8.640858 10.300223 9.174703 9.346117 9.290061 3.366161 9.452712 8.917823 2.577364 9.236597 8.967647 6.761615 9.572620 8.755040 9.841043 9.971933 6.323804 6.109374 9.130444 9.035288 3.987660 4.989944 4.713319 2.219146 1.103615 9.316502 8.454060 10.382640 10.599308 8.986433 7.167667 6.832088 9.726458 8.182866 4.924544 4.428945 2.188657 0.000000 9.093992 9.453538 9.893382 9.636198 8.479074 2.740378 9.702278 8.406871 3.209256 9.226077 8.564291 7.233165 9.021902 8.636120 9.667263 9.544162 6.508926 6.867857 8.171860 8.266587 4.515825 5.117802 5.566181 2.152466 1.103282 9.677001 8.476798 10.289357 10.076603 8.610268 7.168980 7.735152 8.621843 7.179107 4.722142 5.556926 3.327283 1.794754 0.000000 9.064544 10.360606 9.782632 9.474332 9.877627 2.766198 10.010911 9.501493 3.181384 9.690663 9.426158 7.203002 9.780909 9.341183 10.053327 10.069614 6.474852 6.840886 9.310538 9.506015 4.487229 5.084319 5.539068 2.152668 1.103744 10.052879 9.240070 10.511830 10.531782 9.751303 7.126181 7.703096 9.847550 8.267400 4.685693 5.529861 3.288023 1.793963 1.775082 0.000000 0.1849988 0.1341636 0.0899963 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= 268 271 272 272 272 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89821 LenC2= 14466 LenP2D= 43703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.23D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 275 275 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1877.46838867971 -1877.24874522512 0.219643454583 -1877.95957579522 -0.710830570093 -1878.07004207181 -0.110466276597 -1878.22814576349 -0.158103691680 -1878.24215396675 -0.014008203256 -1878.24440715856 -0.002253191809 -1878.24479715586 -0.000389997300 -1878.24486347403 -0.000066318175 -1878.24486485875 -0.000001384713 -1878.24480946893 0.000055389816 -1878.24481344396 -0.000003975031 -1878.24481100074 0.000002443217 -1878.24481409384 -0.000003093098 -1878.24481416631 -0.000000072466 -1878.24481416737 -0.000000001060 -1878.24481416745 -0.000000000082 -1878.24481416753 -0.000000000079 -1878.24481416749 0.000000000043 -1878.24481417 19 1.873405365230e+03 -9.225505164703e+03 3.069616309991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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. -2.70361816e+00 2.00484761e+00 -1.49816859e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 8 7 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 1 1 1 1 1 0.038991504 0.099433733 -0.049941851 0.027297275 0.000827072 0.047996535 -0.064264056 -0.117572120 -0.123043250 0.032091811 -0.054728104 0.177570369 0.055392154 0.026312990 -0.042697249 0.040028578 0.006201684 0.062418684 0.038425470 0.009548192 -0.020455795 -0.002511647 0.000046829 0.016813627 0.001784904 0.001283069 0.004189830 -0.006770801 -0.002219496 -0.000854979 0.000699429 0.002240125 -0.013254021 -0.038885144 0.052639215 0.002932649 -0.013648167 -0.005469942 -0.010178964 -0.003410405 -0.001228241 0.007790076 -0.007002651 -0.005974383 0.006054915 -0.000833748 0.000958070 0.005426452 0.011279635 -0.006391189 0.009095684 0.000256724 -0.012669213 -0.015128362 0.002106937 0.027310540 -0.005040203 -0.043208350 -0.028897528 0.008270298 -0.011947168 0.012246812 -0.005886307 0.002262296 0.008803376 0.012103055 0.000880357 0.002804952 0.004578629 -0.032788600 -0.016284903 -0.062335805 -0.010289573 0.017986147 0.003579714 -0.010222797 -0.002589618 0.006308136 -0.000668263 0.000463317 -0.008112776 0.001399865 0.000302149 -0.002220987 0.001030713 0.000543879 0.000522271 0.003003712 0.004238861 0.002542954 -0.001960941 -0.000249063 -0.001236613 0.000804553 -0.000044766 0.002119083 -0.004621506 -0.007514304 -0.004668916 -0.000601076 -0.003665199 -0.000939559 -0.001093155 -0.003545653 -0.005095645 -0.003992687 0.001370287 -0.004036754 0.000224096 0.001584300 0.001950548 0.001631393 -0.000718668 -0.004988396 0.002083098 -0.003375816 -0.000466904 -0.002953771 -0.004007392 -0.001680174 0.177570369 0.030965764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1878.33397312578 -1878.33397768466 -0.000004558885 -1878.33397741678 0.000000267881 -1878.33397770728 -0.000000290493 -1878.33397771647 -0.000000009199 -1878.33397772009 -0.000000003616 -1878.33397772042 -0.000000000331 -1878.33397772042 -0.000000000002 -1878.33397772037 0.000000000053 -1878.33397772 9 1.871139713133e+03 -9.210116655222e+03 3.063492987239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285030 IEndB= 285030 NGot= 402653184 MDV= 402472707 LenX= 402472707 LenY= 402384650 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.301414 -88.115477 -18.776510 -18.776503 -18.765582 -18.761100 -14.075626 -14.063005 -14.044416 -10.037643 -10.031495 -9.994135 -9.985066 -9.969940 -9.969651 -9.961725 -9.955603 -9.952313 -9.949380 -9.947671 -9.938313 -9.935739 -9.932580 -9.928563 -9.923312 -7.892883 -7.716435 -5.913019 -5.910607 -5.910094 -5.739567 -5.735104 -5.725355 -0.981381 -0.980963 -0.975826 -0.895884 -0.892419 -0.890286 -0.858100 -0.816573 -0.792850 -0.757314 -0.737131 -0.718981 -0.705157 -0.697499 -0.689505 -0.645880 -0.625395 -0.606510 -0.597896 -0.591343 -0.581527 -0.548998 -0.529299 -0.523251 -0.514765 -0.489074 -0.468152 -0.460257 -0.451280 -0.446809 -0.445948 -0.439294 -0.435895 -0.431886 -0.428846 -0.413591 -0.412707 -0.404100 -0.398980 -0.395703 -0.386154 -0.385110 -0.377067 -0.376542 -0.371525 -0.363930 -0.348552 -0.345389 -0.344752 -0.343083 -0.318095 -0.305176 -0.301224 -0.283734 -0.269129 -0.266321 -0.255095 -0.252448 -0.250688 -0.242260 -0.232845 -0.231483 -0.229046 -0.222640 -0.196863 -0.122818 -0.093302 -0.078471 -0.075983 -0.059637 -0.051006 -0.028166 -0.017391 -0.011211 -0.006812 0.010522 0.013968 0.020915 0.045930 0.052159 0.068624 0.071281 0.079304 0.089118 0.099309 0.104957 0.107378 0.118894 0.125766 0.133367 0.134941 0.140036 0.141197 0.145557 0.147255 0.153792 0.163649 0.167896 0.169727 0.177525 0.193815 0.195150 0.207281 0.218557 0.221385 0.223833 0.228770 0.244339 0.248582 0.249408 0.255913 0.263729 0.267428 0.277090 0.280317 0.283569 0.292286 0.293855 0.300616 0.302081 0.307073 0.313525 0.314832 0.320522 0.330744 0.334450 0.336461 0.343112 0.349953 0.356180 0.359643 0.362864 0.368661 0.371424 0.375271 0.379472 0.382076 0.393348 0.396349 0.402072 0.407294 0.411881 0.414285 0.427594 0.431135 0.440170 0.448285 0.459208 0.472556 0.475618 0.477462 0.484696 0.490115 0.500866 0.503090 0.532735 0.545559 0.557608 0.563510 0.569998 0.573265 0.584455 0.588833 0.594476 0.604391 0.606713 0.613068 0.618777 0.627779 0.644112 0.648677 0.653910 0.665964 0.674665 0.692135 0.702712 0.733622 0.744229 0.750422 0.750926 0.760413 0.773602 0.776954 0.780204 0.799411 0.800960 0.816821 0.819951 0.825705 0.836489 0.846361 0.852865 0.875408 0.896172 0.901318 0.915646 0.923050 0.931671 0.943415 0.955941 0.964859 0.970349 0.979129 0.999654 1.022117 1.032869 1.041227 1.060055 1.067860 1.081641 1.099750 1.111063 1.115541 1.129508 1.172858 1.180486 1.192704 1.196658 1.280032 1.289773 1.325861 1.367651 1.374777 1.419476 1.441884 1.449437 1.451583 1.569913 1.625724 1.657513 5.069930 5.088658 5.108918 5.122809 5.133450 5.210263 7.395365 7.434607 22.252343 22.265185 22.380673 22.390891 22.514523 22.522172 22.543047 22.561125 22.569745 22.585843 22.595099 22.632684 22.670772 22.685827 22.745261 22.758569 31.460771 31.468438 31.499371 41.424035 41.434061 41.515428 41.519798 191.639004 191.687264 121.098016 121.096088 29.118590 29.118812 29.117298 29.117597 22.044682 22.044363 22.046759 15.958852 15.958235 15.957191 15.955976 15.953173 15.956286 15.954646 15.955360 15.954628 15.954672 15.954293 15.953696 15.954171 15.954827 15.955051 15.954437 18.406705 18.392852 17.467979 17.475010 17.477481 17.453372 17.460025 17.473508 2.582675 2.460697 2.443797 2.105184 2.851910 2.062485 1.897745 1.594785 1.728641 1.781236 1.755000 1.622274 1.731358 1.745552 1.664296 2.267234 2.020394 1.557144 1.698910 1.467463 1.963983 1.632566 1.569961 1.283659 1.509582 1.613001 1.727355 1.568186 1.378449 1.620405 1.749130 1.503129 1.482120 1.154361 1.326516 1.271137 1.354556 1.784608 1.630857 2.026063 1.499295 1.149339 1.474395 1.592882 2.162199 1.696676 1.306067 1.402287 1.423872 1.638216 1.701095 1.654634 1.711361 1.482376 2.092281 1.226471 2.174704 2.214074 2.287986 1.898898 2.023391 2.163768 1.857303 1.989662 1.863596 2.680720 2.102385 1.970114 1.403065 2.120053 2.173866 2.082900 2.228605 2.018927 2.775574 2.481876 2.632651 1.348398 1.297670 1.347840 1.427645 1.819046 1.700413 1.280786 1.637870 1.496549 1.352160 1.279170 1.464431 1.597879 1.353243 1.462523 1.767275 1.006676 1.554546 1.870924 1.635516 1.316328 1.385248 1.749503 1.269262 1.219322 1.172226 1.983254 1.325044 1.500903 1.463463 1.609760 1.332532 1.596973 1.480362 1.614475 1.384780 1.580192 1.234110 1.391191 1.567139 1.504791 1.727991 1.591879 1.633775 1.712933 1.724299 1.729854 1.659770 1.721713 2.225526 1.786482 1.962132 2.055992 1.861892 2.033294 1.745014 2.085297 2.186493 1.945406 1.890265 1.728805 1.937326 2.041622 2.313186 2.205487 1.910208 2.126156 2.018193 1.831396 2.101435 2.329670 2.149008 2.542762 3.128843 3.305047 1.974966 2.346355 2.035454 2.275790 2.350995 2.253629 2.508064 2.650107 2.207704 2.935812 2.622357 2.894135 2.507558 2.362121 2.858887 2.217052 2.221459 2.465527 2.445308 2.293151 2.421088 2.296205 2.357254 2.432276 2.467438 2.636874 2.514333 2.613799 2.588868 2.638098 2.611420 2.619123 2.963920 2.759798 2.624921 2.620313 2.596108 2.694843 2.682435 2.745798 2.806671 2.815815 2.842979 2.954443 2.860224 2.930571 2.855269 2.969432 2.979290 2.963875 3.100851 2.976111 3.049942 2.527394 2.953644 2.838362 2.802185 3.028224 2.904571 2.737962 2.859784 3.029265 2.641892 2.640167 2.627876 2.685147 2.893556 2.827501 3.300389 3.261452 3.661231 3.992793 3.706122 3.527953 4.311944 4.374318 5.129142 4.939542 13.887234 13.804077 13.846649 13.884993 13.874533 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1.79717 1.79632 0.21008 0.20913 0.20818 0.68540 0.70199 0.70146 0.50682 0.44574 0.28758 0.74107 1.22731 0.97835 1.00731 1.08397 0.86726 1.80201 1.78931 1.80340 0.21045 0.21224 0.21017 0.74417 0.58373 0.76276 0.66939 0.31459 0.72285 1.13287 0.85888 0.98163 1.01402 1.12503 1.10687 1.02602 0.44435 0.42911 0.40939 1.13287 0.85888 0.98160 1.01665 1.20514 1.22845 0.82605 0.48134 0.49394 0.28568 1.13255 0.85916 0.97717 0.85612 1.03416 1.14399 1.19059 0.36100 0.33762 0.33910 1.13252 0.85919 0.97405 0.86285 1.05252 1.28900 1.03681 0.33909 0.43903 0.25974 1.15977 0.83038 0.86167 0.90963 0.84751 1.11968 0.95049 0.27097 0.40311 0.16945 1.15914 0.83112 0.82453 0.73948 1.13713 0.99919 0.98760 0.40460 0.13784 0.21353 1.15917 0.83109 0.82661 0.74341 1.09416 0.99046 1.03039 0.37602 0.16125 0.24278 1.17438 0.81409 0.76338 0.34954 0.80890 0.84773 0.91902 0.14432 -0.13691 -0.08395 1.17435 0.81404 0.76208 0.28286 0.86019 0.83918 0.88351 -0.04875 -0.00437 -0.26008 1.17443 0.81389 0.74534 0.60597 0.84601 0.80358 0.92560 0.18244 -0.00678 0.03661 1.17436 0.81398 0.73206 0.70417 0.82552 0.87224 0.89410 0.16120 0.15196 0.12195 1.17431 0.81404 0.74354 0.56914 0.84788 0.87121 0.91716 0.21550 0.16884 0.23334 1.17438 0.81406 0.75521 0.54999 0.80814 0.90699 0.89906 0.16668 0.19486 0.08928 1.17438 0.81407 0.75305 0.54748 0.81404 0.86897 0.93265 0.16346 0.00734 0.17064 1.17440 0.81398 0.75585 0.56265 0.81272 0.88966 0.90730 0.19368 -0.05524 0.14233 1.17438 0.81405 0.75388 0.54902 0.80060 0.91709 0.89764 0.13224 0.06837 0.13299 1.17430 0.81416 0.71980 0.80713 0.95728 0.86456 0.84402 0.28636 0.16268 0.12556 1.17457 0.81417 0.79314 0.22832 0.74843 0.82054 0.90283 0.13549 0.12443 0.08875 1.17442 0.81409 0.76921 0.31211 0.82128 0.82048 0.91965 0.07279 -0.06868 -0.13368 1.17435 0.81405 0.75293 0.56283 0.80297 0.92046 0.89943 0.15716 0.09446 0.14714 1.17434 0.81410 0.74745 0.55918 0.84194 0.89406 0.89052 0.24158 0.11169 0.14956 1.17459 0.81417 0.79652 0.24209 0.79013 0.85780 0.81629 0.11051 0.09412 0.07161 1.17418 0.81432 0.72638 0.72063 0.91727 0.89743 0.92628 0.20965 0.18182 0.20902 0.49443 0.22563 0.51230 0.25471 0.50696 0.19732 0.51263 0.23539 0.48852 0.18045 0.50656 0.21057 0.50658 0.20463 0.50377 0.20263 0.50379 0.19500 0.50211 0.17604 0.51355 0.25198 0.49586 0.19450 0.51078 0.27344 0.50258 0.23249 0.50238 0.23262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O N 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 H H H H H 0.950429 0.269662 -0.528168 -0.510613 -0.231468 -0.244816 -0.522662 -0.434167 -0.455334 0.399500 0.696985 -0.127088 -0.451528 -0.554961 -0.358657 -0.246079 -0.197322 -0.240274 -0.755867 0.169331 0.498324 -0.325778 -0.424429 0.232166 -0.776975 0.279941 0.232987 0.295724 0.251983 0.331021 0.282877 0.288790 0.293603 0.301210 0.321851 0.234464 0.309638 0.215776 0.264921 0.265002 0.00000 -1.59421575e+00 2.15400125e+00 -1.47616796e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0521 5.4749 -3.7520 7.7764 -153.5491 -192.0505 -156.0442 -30.4489 20.8828 1.4429 13.6655 -24.8359 11.1704 -30.4489 20.8828 1.4429 -262.5962 212.4152 -55.8418 -59.5764 70.4003 -26.3693 -27.5428 -11.2742 -4.5260 65.4355 -8542.9772 -6427.6684 -1245.8005 -564.3874 77.0585 -516.4907 -38.9989 -207.9766 -21.0255 -2359.1216 -1639.3546 -1316.7446 36.3691 150.6090 -90.4169 0 -1878.3339777 4.215E-9 5.008E-6 10.1599936,-18.464906,8.3049124,-22.6380396,15.5258199,1.0727415 C01 [X(C16H15N3O4S2)] -1.5942157 2.1540012 -1.476168 @ -0.000001821 0.000014502 0.000011104 0.000009515 0.000003660 0.000007161 -0.000003393 -0.000004291 -0.000003611 -0.000001588 0.000001982 -0.000008915 0.000002651 0.000004488 -0.000004151 -0.000004092 -0.000000415 -0.000014210 -0.000005572 -0.000009574 -0.000003614 0.000003570 -0.000000208 -0.000000782 0.000004068 -0.000007353 -0.000004075 0.000006768 0.000009502 0.000002854 0.000002479 0.000004379 0.000001437 0.000002621 -0.000011940 0.000002681 -0.000010924 -0.000013749 -0.000004627 -0.000005461 -0.000004014 -0.000000531 -0.000001189 -0.000005709 -0.000002656 0.000000508 0.000002809 -0.000000246 -0.000002422 0.000003942 -0.000002383 0.000002269 0.000004541 -0.000003118 -0.000001598 0.000005196 -0.000003626 -0.000006189 -0.000009486 0.000006283 -0.000002081 0.000012129 -0.000001509 0.000008833 -0.000001964 -0.000002574 -0.000003952 -0.000004046 0.000004980 -0.000000152 0.000001208 0.000019940 0.000001295 0.000000408 0.000007458 0.000002309 0.000001178 -0.000000681 0.000000447 0.000000745 0.000000703 -0.000000305 0.000000403 -0.000001190 -0.000000070 -0.000000592 -0.000000479 -0.000000158 -0.000000570 -0.000000647 -0.000000033 -0.000000714 -0.000000280 -0.000000509 0.000001160 -0.000000053 0.000001765 -0.000000765 0.000000727 0.000001300 -0.000001749 0.000000854 -0.000003458 -0.000001393 0.000002630 -0.000002511 -0.000000052 0.000000856 0.000004515 0.000002580 -0.000002166 0.000001067 -0.000001414 -0.000000871 0.000000238 0.000002618 -0.000000549 0.000001256 0.000002568 -0.000002127 362.31889999999976 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000252666 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H15N3O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.31889999999976 0 1 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27629.inp" -scrdir="/scratch/" chk=000252666-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 000252666 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 32 32 16 16 16 16 14 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 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000024 0.098853 0.027416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.629211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2397.1499688276 296 684 296 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.31889999999976 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.206946 0.000000 1.625999 8.655546 0.000000 1.622065 7.096128 2.863467 0.000000 8.473288 3.940015 9.556088 9.072291 0.000000 7.046845 7.730992 8.093167 7.278801 7.865881 0.000000 1.978618 6.078074 2.838781 2.869720 7.219563 7.806531 0.000000 6.272864 3.104010 7.377736 6.874734 2.317047 7.218509 4.924116 0.000000 6.092702 8.456940 6.750961 6.779079 8.064570 2.348592 6.969945 7.142653 0.000000 2.888797 4.662894 4.107917 3.372722 6.058985 7.286035 1.417580 3.752439 6.807548 0.000000 5.108249 2.825710 6.337455 5.552795 3.661294 6.967893 3.769100 1.421416 6.896775 2.463249 0.000000 1.884922 7.058539 2.842025 2.831949 7.854286 5.286071 3.131417 5.912732 4.208103 3.480872 4.971482 0.000000 5.434820 1.824973 6.847318 5.456525 4.303510 7.145432 4.256440 2.479292 7.458489 2.839824 1.423973 5.432238 0.000000 3.921708 4.137087 5.008674 4.633595 4.741321 6.999843 2.482299 2.446079 6.515274 1.421499 1.413146 3.973670 2.450228 0.000000 3.451767 4.129799 4.871765 3.232623 6.463549 7.473443 2.443452 4.264238 7.393572 1.424641 2.844576 4.132482 2.455955 2.458442 0.000000 4.723507 2.812363 6.204314 4.415819 5.711756 7.379090 3.729309 3.762374 7.672079 2.445937 2.453675 5.049629 1.414845 2.818165 1.405792 0.000000 2.844424 6.381026 4.113278 3.134802 7.483615 4.245324 3.858909 5.696639 3.766966 3.721076 4.751781 1.405083 4.956732 4.112671 4.001740 4.595377 0.000000 2.832336 8.003228 3.088860 4.068670 8.171182 5.380331 3.925089 6.395878 3.727563 4.426665 5.694737 1.406457 6.404520 4.635258 5.326298 6.223668 2.471203 0.000000 7.655101 1.892139 9.024364 7.839947 2.448606 6.893914 6.626690 2.480608 7.610128 5.262527 2.958796 7.089442 2.771322 4.317046 5.158301 4.072052 6.387622 7.771753 0.000000 7.453540 2.842448 8.640388 7.932440 1.263845 7.262073 6.228104 1.396107 7.530650 4.981042 2.533717 6.918720 3.056697 3.756084 5.263471 4.463638 6.486809 7.401070 1.523939 0.000000 4.675427 7.730107 5.398277 5.393383 7.726417 2.981553 5.616408 6.438354 1.418930 5.543300 5.974096 2.790520 6.520690 5.422328 6.146982 6.579788 2.448385 2.459387 7.138069 7.034629 0.000000 4.159930 6.754878 5.248028 4.519854 7.409500 2.888892 5.081950 5.970603 2.495840 4.815428 5.295718 2.423740 5.572572 4.870892 5.138613 5.479380 1.409632 2.853116 6.406911 6.542263 1.423967 0.000000 4.141573 8.303444 4.481002 5.200559 8.106884 4.384035 5.126981 6.642532 2.427757 5.375078 6.155201 2.409960 6.890196 5.317786 6.220655 6.898193 2.831750 1.406086 7.788345 7.451829 1.425182 2.467427 0.000000 7.092323 8.457714 7.925661 7.564911 8.139084 1.263770 7.905312 7.494626 1.403985 7.545178 7.328845 5.230673 7.725188 7.195956 7.947952 8.006162 4.471908 4.990599 7.509864 7.640889 2.542699 3.066146 3.777419 0.000000 8.500030 9.675368 9.212423 9.044402 8.941621 2.443586 9.298200 8.590862 2.466271 8.957729 8.594998 6.619358 9.059311 8.504635 9.420497 9.441374 5.964719 6.190269 8.544083 8.617833 3.844296 4.568576 4.856565 1.525248 0.000000 2.424834 6.594863 2.784645 3.677737 7.171327 8.020610 1.037287 4.951175 6.926111 2.077437 4.020699 3.321330 4.796247 2.620152 3.346483 4.516022 4.265002 3.743247 6.926601 6.311854 5.625525 5.344516 4.934092 7.967042 9.275107 0.000000 4.107692 5.000295 4.906753 5.140081 4.776490 7.118179 2.730225 2.665368 6.316362 2.186414 2.174671 4.011507 3.443814 1.098072 3.454086 3.915804 4.394676 4.338243 4.865195 4.014948 5.283240 5.022673 4.972952 7.124988 8.335415 2.432118 0.000000 3.280078 4.992971 4.653104 2.637803 7.550513 7.957016 2.650736 5.356181 7.870416 2.177286 3.937211 4.303027 3.451536 3.444142 1.092955 2.183280 4.235402 5.582663 6.155217 6.342496 6.563794 5.503019 6.589784 8.451728 9.956641 3.670832 4.351009 0.000000 5.413593 2.928207 6.930243 4.799839 6.385106 7.788389 4.609033 4.645128 8.328283 3.438944 3.442127 5.789428 2.170600 3.912940 2.168109 1.094852 5.193121 7.047791 4.470262 5.138165 7.270166 6.053662 7.699371 8.542377 9.985947 5.475305 5.010441 2.516175 0.000000 6.421018 4.089121 7.335994 7.229717 2.472767 7.644190 4.993094 1.024631 7.284262 4.030129 2.103355 6.078527 3.365963 2.631269 4.807739 4.535861 6.068469 6.369059 3.388793 2.041914 6.600836 6.332020 6.623173 7.760627 8.780920 4.808628 2.436054 5.877454 5.489358 0.000000 2.956659 5.872397 4.445312 2.700932 7.555711 4.697817 3.838911 5.709108 4.670508 3.518893 4.606081 2.174445 4.501880 4.120016 3.405417 3.916230 1.094525 3.454703 6.155518 6.452672 3.447318 2.181996 3.925722 5.167244 6.689617 4.479800 4.655523 3.515578 4.350655 6.225462 0.000000 2.937522 8.692280 2.606229 4.373712 8.721392 6.424677 3.957754 6.892138 4.614084 4.745157 6.210594 2.176928 7.015982 5.004273 5.774721 6.807543 3.455376 1.094793 8.508317 8.000372 3.460822 3.947332 2.187810 5.943505 7.040078 3.569790 4.564759 5.969885 7.673161 6.735835 4.345666 0.000000 8.749312 2.449241 10.122902 8.894303 2.584802 7.527282 7.704340 3.368667 8.408273 6.332284 4.001795 8.159572 3.742484 5.378716 6.169201 5.002193 7.411020 8.819071 1.098670 2.145463 8.053389 7.344421 8.764505 8.181284 9.105143 7.996136 5.889787 7.139324 5.261996 4.169069 7.163101 9.567539 0.000000 7.322683 2.474866 8.729606 7.481650 3.051812 5.830146 6.562931 2.910099 6.698866 5.245685 3.183207 6.540949 3.004887 4.378286 5.142560 4.138808 5.700481 7.209079 1.103812 2.173734 6.308197 5.557678 7.096730 6.500898 7.540726 6.889322 4.911230 6.097830 4.529367 3.799545 5.506734 8.037533 1.802166 0.000000 5.027003 6.563885 6.230917 5.134916 7.399476 2.166938 5.853630 6.169073 2.738505 5.387450 5.550989 3.422671 5.632670 5.386679 5.491365 5.585973 2.182606 3.943893 6.170891 6.529540 2.177777 1.090919 3.451440 2.768250 4.281415 6.209568 5.663975 5.870946 6.017121 6.657245 2.531564 5.038136 7.018663 5.217924 0.000000 4.998851 9.184011 5.061774 6.165930 8.602919 4.896279 5.923261 7.288786 2.641362 6.254756 6.947409 3.407248 7.796550 6.092027 7.202369 7.889633 3.928692 2.166550 8.533662 8.076888 2.190640 3.461182 1.097021 4.042266 4.819201 5.579193 5.591817 7.593861 8.729052 7.147700 5.022528 2.517256 9.475756 7.856747 4.356506 0.000000 6.561229 9.252382 7.004607 7.403923 8.532191 3.222269 7.440306 7.678888 1.022484 7.398476 7.522796 4.709597 8.212163 7.054781 8.115188 8.468128 4.523590 3.937920 8.325172 8.102036 2.075570 3.377919 2.534577 2.067583 2.531301 7.268054 6.711676 8.599403 9.184298 7.697556 5.504168 4.644958 9.113443 7.458938 3.743217 2.298252 0.000000 8.640857 10.300223 9.174702 9.346117 9.290061 3.366161 9.452712 8.917823 2.577363 9.236597 8.967647 6.761615 9.572620 8.755041 9.841043 9.971934 6.323804 6.109374 9.130445 9.035288 3.987660 4.989943 4.713319 2.219146 1.103615 9.316501 8.454059 10.382639 10.599308 8.986433 7.167667 6.832088 9.726458 8.182866 4.924544 4.428944 2.188656 0.000000 9.093992 9.453538 9.893383 9.636198 8.479075 2.740379 9.702278 8.406872 3.209255 9.226077 8.564291 7.233165 9.021902 8.636121 9.667264 9.544163 6.508926 6.867857 8.171860 8.266588 4.515826 5.117803 5.566182 2.152466 1.103282 9.677001 8.476798 10.289357 10.076604 8.610269 7.168980 7.735152 8.621844 7.179107 4.722142 5.556926 3.327283 1.794754 0.000000 9.064544 10.360606 9.782632 9.474332 9.877627 2.766197 10.010910 9.501492 3.181384 9.690662 9.426157 7.203001 9.780908 9.341184 10.053327 10.069615 6.474851 6.840885 9.310538 9.506015 4.487228 5.084318 5.539068 2.152668 1.103744 10.052878 9.240069 10.511829 10.531782 9.751303 7.126181 7.703096 9.847549 8.267400 4.685692 5.529860 3.288022 1.793963 1.775082 0.000000 C16H15N3O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.31889999999976 AuxInfo=1/0/N:25,22,23,15,17,18,16,14,19,24,21,10,12,11,13,20,9,8,7,6,5,3,4,2,1/E:(2,3)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:40SSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;;s7;s8;s1;s2s11;s10s11;s10;s13s15;s12;s12;s2;s5s8s19;s9;s17s21;s18s21;s6s9;s24;s7;s14;s15;s16;s8;s17;s18;s19;s19;s22;s23;s9;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1849988 0.1341636 0.0899963 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= 17766 NPrTT= 89821 LenC2= 14466 LenP2D= 43703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.23D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 274 275 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1877.49260788867 -1876.42931470855 1.063293180125 -1875.95781263044 0.471502078108 -1875.82900800987 0.128804620572 -1878.01172208157 -2.182714071703 -1878.07640129458 -0.064679213012 -1878.31670996523 -0.240308670649 -1878.31555825647 0.001151708764 -1878.33126937522 -0.015711118749 -1878.33363386018 -0.002364484960 -1878.33375375178 -0.000119891600 -1878.33377482314 -0.000021071362 -1878.33377861855 -0.000003795407 -1878.33395307224 -0.000174453694 -1878.33394748438 0.000005587861 -1878.33395654749 -0.000009063113 -1878.33395708084 -0.000000533350 -1878.33395788647 -0.000000805628 -1878.33395797746 -0.000000090991 -1878.33395798328 -0.000000005817 -1878.33395798407 -0.000000000789 -1878.33395798420 -0.000000000136 -1878.33395798430 -0.000000000096 -1878.33395798425 0.000000000051 -1878.33395798 24 1.871139740605e+03 -9.210116820142e+03 3.063493152725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285514 IEndB= 285514 NGot= 402653184 MDV= 402472223 LenX= 402472223 LenY= 402384166 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652484 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= 700000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 9.89D+02 2.44D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.67D+02 3.98D+00. 120 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.47D+00 1.21D-01. 120 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.41D-03 2.93D-03. 108 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.77D-07 4.18D-05. 21 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.18D-11 6.19D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 6.88D-15 9.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.452 -33.757 335.041 33.105 -0.103 211.617 554.722 -143.733 706.837 122.596 -8.447 536.488 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6570.800S 2018-02-15T23:16:33.000+01:00 -88.30142 -88.11547 -18.77651 -18.77650 -18.76558 -18.76110 -14.07563 -14.06300 -14.04441 -10.03764 -10.03149 -9.99413 -9.98506 -9.96994 -9.96965 -9.96172 -9.95561 -9.95231 -9.94938 -9.94767 -9.93831 -9.93574 -9.93258 -9.92856 -9.92331 -7.89288 -7.71643 -5.91302 -5.91061 -5.91010 -5.73956 -5.73510 -5.72535 -0.98138 -0.98096 -0.97583 -0.89589 -0.89242 -0.89029 -0.85810 -0.81657 -0.79285 -0.75731 -0.73713 -0.71898 -0.70515 -0.69750 -0.68951 -0.64588 -0.62539 -0.60651 -0.59790 -0.59134 -0.58153 -0.54900 -0.52930 -0.52325 -0.51476 -0.48907 -0.46815 -0.46026 -0.45128 -0.44681 -0.44595 -0.43929 -0.43589 -0.43189 -0.42885 -0.41359 -0.41270 -0.40410 -0.39898 -0.39570 -0.38615 -0.38511 -0.37707 -0.37654 -0.37152 -0.36393 -0.34855 -0.34539 -0.34475 -0.34308 -0.31809 -0.30518 -0.30122 -0.28373 -0.26913 -0.26632 -0.25509 -0.25245 -0.25069 -0.24226 -0.23285 -0.23148 -0.22904 -0.22264 -0.19686 -0.12282 -0.09331 -0.07847 -0.07598 -0.05964 -0.05101 -0.02817 -0.01739 -0.01121 -0.00681 0.01053 0.01397 0.02092 0.04593 0.05216 0.06862 0.07128 0.07931 0.08912 0.09931 0.10496 0.10737 0.11889 0.12576 0.13337 0.13494 0.14004 0.14120 0.14557 0.14726 0.15379 0.16367 0.16790 0.16974 0.17753 0.19381 0.19515 0.20729 0.21856 0.22138 0.22385 0.22878 0.24434 0.24860 0.24942 0.25591 0.26373 0.26748 0.27710 0.28032 0.28355 0.29229 0.29386 0.30062 0.30208 0.30708 0.31354 0.31483 0.32051 0.33075 0.33445 0.33646 0.34311 0.34996 0.35618 0.35964 0.36287 0.36867 0.37142 0.37528 0.37947 0.38207 0.39336 0.39635 0.40208 0.40730 0.41188 0.41429 0.42759 0.43113 0.44016 0.44829 0.45921 0.47254 0.47561 0.47746 0.48470 0.49013 0.50087 0.50309 0.53275 0.54557 0.55761 0.56351 0.57002 0.57328 0.58447 0.58884 0.59448 0.60439 0.60671 0.61307 0.61878 0.62779 0.64413 0.64869 0.65393 0.66599 0.67468 0.69212 0.70273 0.73362 0.74423 0.75041 0.75093 0.76042 0.77360 0.77696 0.78020 0.79940 0.80097 0.81682 0.81996 0.82571 0.83649 0.84636 0.85287 0.87541 0.89617 0.90132 0.91564 0.92306 0.93168 0.94341 0.95594 0.96484 0.97035 0.97912 0.99965 1.02212 1.03287 1.04123 1.06007 1.06786 1.08164 1.09975 1.11105 1.11554 1.12952 1.17286 1.18048 1.19271 1.19666 1.28004 1.28979 1.32585 1.36765 1.37481 1.41949 1.44187 1.44943 1.45158 1.56990 1.62573 1.65751 5.06993 5.08866 5.10893 5.12281 5.13345 5.21027 7.39536 7.43461 22.25234 22.26519 22.38067 22.39089 22.51452 22.52217 22.54305 22.56112 22.56975 22.58585 22.59510 22.63269 22.67077 22.68583 22.74526 22.75857 31.46077 31.46844 31.49938 41.42403 41.43406 41.51543 41.51979 191.63900 191.68727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S S O O O O N 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 H H H H H 0.950457 0.269620 -0.528165 -0.510626 -0.231474 -0.244857 -0.522626 -0.434162 -0.455497 0.399478 0.697012 -0.127137 -0.451601 -0.554856 -0.358629 -0.246066 -0.197328 -0.240294 -0.755888 0.169321 0.498551 -0.326008 -0.424431 0.232300 -0.776961 0.279932 0.232946 0.295707 0.251992 0.331025 0.282863 0.288813 0.293618 0.301232 0.321922 0.234471 0.309657 0.215770 0.264919 0.265000 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 S S O O O O N N N C C C C C C C C C C C C C C C C 0.950457 0.269620 -0.528165 -0.510626 -0.231474 -0.244857 -0.242694 -0.103136 -0.145840 0.399478 0.697012 -0.127137 -0.451601 -0.321911 -0.062922 0.005925 0.085535 0.048519 -0.161038 0.169321 0.498551 -0.004086 -0.189960 0.232300 -0.031272 0.00000 1.71311361e+00 2.11741022e+00 1.39368515e+00 3.02452128e+02 -3.37566221e+01 3.35041233e+02 3.31047408e+01 -1.02763842e-01 2.11617195e+02 -4.1804 -0.0001 0.0017 0.0022 3.1231 5.7712 8.6340 13.1366 29.4114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3326 12.9868 29.3651 43.0321 47.6745 58.7918 75.9923 77.6762 96.7999 100.1308 116.1278 139.2745 156.4004 173.2791 182.9191 188.6302 209.1643 262.5334 286.0839 301.5912 314.5089 328.0021 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