Gaussian 09 GINC-KIMIK2019 CBGUSER 000043782 EM64L-G09RevD.01 10-May-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 268.20439999999985 0 1 AuxInfo=1/0/N:15,16,19,10,11,8,9,14,18,13,17,12,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,11.3,12.3,15.1,17.1,18.1/rA:41SO1OO1O1NNCCCCC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s1s2s6;s7;s1s13;s10;s11;s3s4s13;s5s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s15;s16;s16;s16;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19360.inp" -scrdir="/scratch/" chk=000043782.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043782 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 18 19 19 19 12 14 12 17 41 17 18 8 9 12 13 18 37 10 20 21 11 22 23 15 24 25 16 26 27 14 17 28 29 30 31 32 33 34 35 36 19 38 39 40 1.7723 1.8061 1.2291 1.3544 0.981 1.2252 1.2282 1.458 1.4639 1.404 1.4417 1.3862 1.0162 1.524 1.096 1.0966 1.5239 1.0936 1.0976 1.5221 1.0963 1.0968 1.5222 1.0958 1.0967 1.5308 1.5196 1.0979 1.0961 1.0959 1.0946 1.0946 1.0944 1.0945 1.0947 1.0944 1.5053 1.0938 1.0935 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 17 8 8 9 13 13 18 6 6 6 10 10 20 6 6 6 11 11 22 8 8 8 15 15 24 9 9 9 16 16 26 1 1 2 7 7 7 14 14 17 1 1 1 13 13 29 10 10 10 31 31 32 11 11 11 34 34 35 3 3 4 5 5 7 18 18 18 38 38 39 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 41 9 12 12 18 37 37 10 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 2 6 6 14 17 28 17 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 13 13 7 19 19 38 39 40 39 40 40 100.9267 111.9601 115.0036 122.4987 122.4977 123.2819 117.8551 118.858 112.3859 109.3717 108.0187 111.111 108.8063 106.9499 112.3863 111.2643 108.0371 110.6721 109.3643 104.7868 112.7356 109.9257 109.6869 108.8298 109.085 106.3717 112.7342 110.4396 109.7653 108.8463 108.6969 106.1276 119.8194 116.2292 123.9436 111.9657 111.9221 106.5585 112.3664 108.1156 105.4479 113.7623 107.9136 108.6437 108.9367 109.7218 107.6783 110.8968 110.8877 110.3044 108.3338 108.1609 108.1601 110.875 110.9051 110.304 108.3571 108.1511 108.1514 122.9489 113.2938 123.7532 125.7877 121.8384 112.3653 110.2242 109.7044 109.4967 108.6702 109.4918 109.2337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 41 41 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 18 18 18 37 37 37 13 13 37 37 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 7 7 7 17 17 17 28 28 28 7 7 14 14 28 28 5 5 5 7 7 7 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 12 12 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 2 6 13 29 30 4 13 10 20 21 10 20 21 11 22 23 11 22 23 1 2 1 2 14 17 28 14 17 28 5 19 5 19 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 29 30 1 29 30 1 29 30 3 4 3 4 3 4 38 39 40 38 39 40 0.9835 -179.9958 178.289 57.2938 -59.1859 0.292 179.5793 90.0018 -33.8967 -149.9583 -90.0043 146.0971 30.0355 89.9967 -145.2545 -30.7509 -89.9972 34.7516 149.2552 -178.9692 0.0067 1.0242 -179.9999 88.0448 -144.7542 -29.97 -91.1328 36.0681 150.8524 -0.009 178.93 179.1608 -1.9002 -179.1019 -57.4919 59.1319 -56.1756 65.4344 -177.9418 61.3158 -177.0741 -60.4504 -179.0987 58.9004 -57.7738 55.8273 -66.1735 177.1522 -59.1179 178.8812 62.207 -60.1187 60.2847 -179.9205 177.6525 -61.9442 57.8507 61.9873 -177.6093 -57.8145 -60.5607 59.8691 179.6641 62.3346 -177.2356 -57.4406 177.5092 -62.0609 57.734 67.2516 -172.3271 -54.6787 -59.7102 60.7111 178.3595 -175.6655 -55.2442 62.4042 -5.0471 174.2336 121.9379 -58.7813 -120.5107 58.7701 -131.0638 -11.4394 108.428 49.9493 169.5737 -70.5588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 246 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 11196 LenP2D= 33946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.80D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00255 0.00282 0.00342 0.00437 0.00466 0.00473 0.00486 0.00624 0.00849 0.00873 0.01080 0.01372 0.01481 0.01751 0.01942 0.02280 0.03644 0.03719 0.03727 0.03961 0.04195 0.04282 0.04677 0.04843 0.04930 0.05053 0.05100 0.05432 0.05457 0.05532 0.05541 0.05545 0.05590 0.05595 0.05912 0.06471 0.06993 0.07630 0.08192 0.08219 0.09559 0.09702 0.11155 0.12048 0.12143 0.12880 0.12989 0.13575 0.14970 0.15826 0.15994 0.15995 0.15999 0.16002 0.16009 0.16035 0.16079 0.16234 0.16334 0.17500 0.18546 0.19586 0.21489 0.21810 0.21943 0.22046 0.22516 0.23459 0.24186 0.24694 0.24838 0.25028 0.25316 0.25726 0.26329 0.27174 0.28934 0.29846 0.30019 0.30164 0.30196 0.30592 0.32541 0.33184 0.33809 0.33951 0.34036 0.34038 0.34057 0.34096 0.34120 0.34142 0.34170 0.34190 0.34282 0.34288 0.34300 0.34304 0.34309 0.34349 0.34374 0.34418 0.34447 0.35684 0.36299 0.37361 0.37753 0.40436 0.45100 0.46455 0.48063 0.51381 0.51928 0.86698 0.90786 0.92726 RFO step: Lambda=-2.55037398D-08. 1 2 0.00132279 0.00000082 0.00000055 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.61181 3.56516 2.37958 2.65645 1.87979 2.35266 2.40199 2.81183 2.79677 2.59650 2.77297 2.61666 1.92959 2.92162 2.09163 2.08658 2.92391 2.08967 2.09294 2.91674 2.09446 2.08890 2.91651 2.09003 2.09360 2.93066 2.88421 2.09754 2.08933 2.07818 2.08981 2.09145 2.08728 2.09029 2.09126 2.08702 2.88014 2.08535 2.08579 2.08527 1.69647 1.90836 2.05824 2.05244 2.17251 2.10238 2.05474 2.12479 1.96684 1.87987 1.88840 1.92756 1.91158 1.88744 1.97938 1.90818 1.87690 1.91772 1.91485 1.86283 1.94781 1.91126 1.89211 1.91850 1.92237 1.86998 1.94876 1.89923 1.90728 1.92220 1.91874 1.86563 2.11380 1.99136 2.17786 1.97542 1.95488 1.88046 1.93171 1.83788 1.87616 1.95930 1.84653 1.88413 1.94635 1.89702 1.92953 1.93769 1.94465 1.93743 1.88195 1.87885 1.88055 1.93968 1.94424 1.93647 1.88187 1.87899 1.87982 2.13532 1.96219 2.18566 2.11926 2.14139 2.02254 1.98063 1.90422 1.90219 1.90023 1.90270 1.87074 0.08369 -3.07597 2.11833 -0.00834 -2.07436 0.01421 -3.12099 1.61078 -0.51967 -2.55616 -1.53256 2.62017 0.58368 1.53200 -2.60457 -0.58835 -1.60772 0.53890 2.55512 -3.11641 0.00634 0.02331 -3.13712 1.37470 -2.70982 -0.64999 -1.82039 0.37828 2.43811 -0.01741 3.12566 -3.10332 0.03975 -3.11429 -0.98599 1.04873 -1.01098 1.11731 -3.13115 1.06590 -3.08899 -1.05427 -3.10133 1.05650 -0.97483 1.04051 -1.08485 -3.11618 -1.00237 -3.12773 1.12413 -1.04512 1.05284 -3.13434 3.11395 -1.07127 1.02473 1.05742 -3.12781 -1.03181 -1.04967 1.04927 -3.13975 1.06238 -3.12187 -1.02770 3.11364 -1.07061 1.02356 1.07979 -3.13469 -1.00318 -1.13119 0.93751 3.06903 3.12957 -1.08491 1.04660 -0.13404 3.01415 2.08828 -1.04671 -2.19643 0.95176 3.10635 -1.05480 0.98261 -0.03674 2.08530 -2.16048 -0.00001 0.00000 0.00004 0.00003 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00006 0.00006 0.00004 -0.00028 -0.00027 -0.00029 0.00007 0.00007 -0.00121 -0.00122 -0.00121 -0.00109 -0.00110 -0.00109 0.00047 0.00053 0.00053 0.00034 0.00040 0.00040 -0.00010 -0.00013 0.00003 0.00000 -0.00050 -0.00049 -0.00041 0.00000 0.00000 0.00009 0.00005 0.00011 -0.00046 -0.00040 0.00006 0.00008 0.00009 0.00009 0.00011 0.00011 0.00010 0.00012 0.00012 -0.00039 -0.00039 -0.00038 -0.00045 -0.00045 -0.00044 -0.00051 -0.00052 -0.00051 -0.00006 -0.00009 -0.00008 -0.00013 -0.00016 -0.00015 -0.00008 -0.00011 -0.00011 0.00016 0.00016 0.00017 0.00011 0.00011 0.00012 0.00017 0.00016 0.00018 0.00043 0.00046 0.00039 0.00036 0.00039 0.00032 0.00041 0.00044 0.00037 -0.00060 -0.00059 -0.00057 -0.00056 -0.00068 -0.00068 -0.00015 -0.00014 -0.00025 -0.00021 -0.00020 -0.00031 -0.00005 -0.00012 0.00006 0.00010 0.00003 0.00000 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00015 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00005 0.00005 -0.00005 0.00006 -0.00001 -0.00004 -0.00003 0.00008 -0.00004 0.00003 -0.00009 0.00003 0.00004 0.00004 -0.00003 0.00005 -0.00007 0.00004 -0.00003 0.00004 0.00003 0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00008 0.00005 -0.00003 -0.00012 0.00002 0.00016 0.00004 -0.00003 -0.00012 -0.00009 0.00004 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00010 0.00006 0.00004 0.00000 -0.00006 0.00005 0.00011 -0.00004 -0.00004 0.00004 0.00003 -0.00012 -0.00001 0.00003 -0.00074 -0.00071 -0.00077 0.00005 0.00014 -0.00184 -0.00187 -0.00188 -0.00148 -0.00151 -0.00152 0.00071 0.00078 0.00081 0.00032 0.00039 0.00043 -0.00035 -0.00031 0.00003 0.00008 -0.00039 -0.00037 -0.00026 -0.00006 -0.00004 0.00007 0.00004 0.00003 -0.00030 -0.00031 0.00018 0.00021 0.00020 0.00022 0.00024 0.00023 0.00030 0.00032 0.00032 -0.00008 -0.00009 -0.00006 -0.00016 -0.00016 -0.00013 -0.00021 -0.00021 -0.00019 -0.00014 -0.00017 -0.00017 -0.00020 -0.00024 -0.00024 -0.00016 -0.00020 -0.00020 0.00015 0.00014 0.00016 0.00013 0.00013 0.00015 0.00017 0.00017 0.00018 0.00021 0.00028 0.00020 0.00013 0.00021 0.00012 0.00019 0.00026 0.00018 -0.00099 -0.00090 -0.00096 -0.00087 -0.00111 -0.00101 -0.00077 -0.00066 -0.00085 -0.00076 -0.00065 -0.00084 3.61176 3.56504 2.37963 2.65655 1.87982 2.35266 2.40202 2.81186 2.79676 2.59651 2.77294 2.61664 1.92960 2.92164 2.09166 2.08655 2.92394 2.08970 2.09293 2.91674 2.09447 2.08892 2.91650 2.09004 2.09361 2.93082 2.88426 2.09752 2.08935 2.07819 2.08982 2.09146 2.08729 2.09031 2.09126 2.08702 2.88014 2.08533 2.08580 2.08530 1.69652 1.90840 2.05818 2.05250 2.17250 2.10234 2.05471 2.12487 1.96681 1.87990 1.88830 1.92759 1.91162 1.88748 1.97935 1.90823 1.87683 1.91777 1.91482 1.86287 1.94783 1.91132 1.89208 1.91847 1.92236 1.86996 1.94877 1.89920 1.90724 1.92221 1.91878 1.86563 2.11379 1.99134 2.17789 1.97542 1.95496 1.88051 1.93168 1.83776 1.87619 1.95946 1.84657 1.88411 1.94623 1.89693 1.92958 1.93769 1.94463 1.93746 1.88193 1.87887 1.88054 1.93967 1.94426 1.93649 1.88186 1.87898 1.87982 2.13522 1.96225 2.18569 2.11927 2.14133 2.02259 1.98075 1.90419 1.90215 1.90027 1.90273 1.87062 0.08368 -3.07594 2.11759 -0.00905 -2.07512 0.01427 -3.12085 1.60894 -0.52154 -2.55804 -1.53404 2.61866 0.58216 1.53271 -2.60379 -0.58754 -1.60739 0.53929 2.55555 -3.11676 0.00603 0.02335 -3.13705 1.37431 -2.71019 -0.65025 -1.82045 0.37824 2.43818 -0.01737 3.12569 -3.10362 0.03944 -3.11410 -0.98579 1.04893 -1.01076 1.11755 -3.13092 1.06621 -3.08867 -1.05395 -3.10141 1.05641 -0.97489 1.04036 -1.08501 -3.11631 -1.00258 -3.12795 1.12394 -1.04525 1.05267 -3.13451 3.11375 -1.07151 1.02449 1.05725 -3.12801 -1.03201 -1.04952 1.04941 -3.13958 1.06251 -3.12174 -1.02755 3.11382 -1.07044 1.02375 1.08000 -3.13441 -1.00298 -1.13106 0.93772 3.06915 3.12976 -1.08465 1.04677 -0.13503 3.01326 2.08732 -1.04758 -2.19754 0.95075 3.10558 -1.05546 0.98175 -0.03750 2.08464 -2.16133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.005331 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.779367e-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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 18 19 19 19 12 14 12 17 41 17 18 8 9 12 13 18 37 10 20 21 11 22 23 15 24 25 16 26 27 14 17 28 29 30 31 32 33 34 35 36 19 38 39 40 1.9113 1.8866 1.2592 1.4057 0.9947 1.245 1.2711 1.488 1.48 1.374 1.4674 1.3847 1.0211 1.5461 1.1068 1.1042 1.5473 1.1058 1.1075 1.5435 1.1083 1.1054 1.5434 1.106 1.1079 1.5508 1.5263 1.11 1.1056 1.0997 1.1059 1.1067 1.1045 1.1061 1.1066 1.1044 1.5241 1.1035 1.1038 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 17 8 8 9 13 13 18 6 6 6 10 10 20 6 6 6 11 11 22 8 8 8 15 15 24 9 9 9 16 16 26 1 1 2 7 7 7 14 14 17 1 1 1 13 13 29 10 10 10 31 31 32 11 11 11 34 34 35 3 3 4 5 5 7 18 18 18 38 38 39 1 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 14 41 9 12 12 18 37 37 10 20 21 20 21 21 11 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 2 6 6 14 17 28 17 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 4 13 13 7 19 19 38 39 40 39 40 40 97.2008 109.3407 117.9283 117.5959 124.4757 120.4574 117.7277 121.7413 112.6918 107.7084 108.1973 110.4413 109.5257 108.1426 113.4101 109.3308 107.5384 109.8774 109.7127 106.7324 111.6011 109.5073 108.4097 109.9218 110.1436 107.1417 111.6557 108.8176 109.2791 110.1341 109.9358 106.8924 121.1121 114.0968 124.7822 113.1834 112.0064 107.7425 110.6789 105.3028 107.4961 112.2596 105.7983 107.953 111.5175 108.6913 110.5542 111.0215 111.4203 111.0064 107.8278 107.6503 107.7474 111.1354 111.397 110.9518 107.8233 107.6581 107.7059 122.3449 112.4251 125.2289 121.4249 122.6923 115.8827 113.482 109.104 108.9875 108.8752 109.0168 107.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 41 41 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 18 18 18 37 37 37 13 13 37 37 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 7 7 7 17 17 17 28 28 28 7 7 14 14 28 28 5 5 5 7 7 1 1 1 1 1 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 12 12 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 19 2 6 13 29 30 4 13 10 20 21 10 20 21 11 22 23 11 22 23 1 2 1 2 14 17 28 14 17 28 5 19 5 19 15 24 25 15 24 25 15 24 25 16 26 27 16 26 27 16 26 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 29 30 1 29 30 1 29 30 3 4 3 4 3 4 38 39 40 38 39 4.7952 -176.2404 121.3714 -0.4779 -118.852 0.8145 -178.8197 92.2907 -29.775 -146.4574 -87.8093 150.1249 33.4425 87.777 -149.2311 -33.71 -92.1154 30.8765 146.3976 -178.5571 0.3633 1.3356 -179.7439 78.7642 -155.2614 -37.2418 -104.3005 21.6738 139.6935 -0.9973 179.0873 -177.8073 2.2773 -178.4354 -56.4933 60.0878 -57.9249 64.0173 -179.4017 61.0718 -176.986 -60.405 -177.6928 60.5328 -55.8534 59.6169 -62.1575 -178.5437 -57.4316 -179.206 64.4078 -59.8809 60.3233 -179.5847 178.4164 -61.3795 58.7126 60.5856 -179.2103 -59.1183 -60.1415 60.1186 -179.8942 60.8699 -178.87 -58.8828 178.3986 -61.3413 58.6458 61.8675 -179.6046 -57.478 -64.8123 53.7156 175.8422 179.3111 -62.161 59.9656 -7.6802 172.6982 119.6495 -59.9721 -125.8464 54.532 177.9806 -60.4355 56.2993 -2.1052 119.4787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.20439999999985 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7.378067 3.699177 4.205137 2.521681 3.090835 5.180509 5.543154 0.000000 4.423541 4.704705 7.632124 7.578279 8.749170 2.756646 7.621350 3.115737 2.180228 4.429630 1.107884 3.776128 7.254983 6.059336 5.289433 2.185256 7.375398 8.381261 9.049796 2.511167 3.614401 3.096624 2.543110 4.461400 5.140976 1.778406 0.000000 3.805085 4.556468 3.187814 2.748128 2.499279 6.019866 2.092360 7.077063 6.670986 7.399175 7.449337 4.738667 1.109969 2.132076 8.715687 8.427078 2.140121 2.611695 4.080291 8.020771 6.988015 6.087278 7.500874 7.670208 6.623837 6.864998 8.137872 0.000000 2.432578 2.165402 3.978762 2.821344 4.093523 3.938013 3.474719 4.837332 4.904676 5.391378 5.626120 2.565966 2.210277 1.105624 6.630901 6.880271 2.754136 4.218357 5.635424 5.775160 4.593139 4.677372 5.774228 5.871370 4.741013 5.085295 6.095218 2.497011 0.000000 2.459206 3.604971 4.406857 4.072786 2.726920 4.807099 2.747527 5.962957 5.389761 6.766528 5.744707 3.561130 2.169707 1.099727 8.083614 6.797528 3.472157 2.980308 4.312499 6.723456 5.790478 4.997278 6.410035 7.129198 6.277120 4.945442 6.357694 2.436865 1.812617 0.000000 6.641636 4.419999 8.210158 6.846521 10.548936 4.211498 9.311209 2.817712 5.272844 2.197696 6.106584 4.758423 8.181757 7.275288 1.105882 7.332605 7.567524 10.406223 11.592131 3.148346 2.614740 6.069197 5.027389 3.110337 2.544923 6.590768 5.628254 8.702652 6.513178 8.017617 0.000000 6.914217 5.273256 8.581561 7.651518 11.221475 4.204958 9.773779 2.827678 4.798722 2.203386 5.544752 5.185322 8.837786 7.948056 1.106748 6.496551 8.192285 10.913312 11.937095 2.613211 3.186489 5.676958 4.231942 2.554585 3.114146 6.283949 5.006611 9.530168 7.381521 8.703982 1.788099 0.000000 7.108766 5.268807 8.021687 6.898327 11.103540 4.712101 9.560449 3.519511 5.492719 2.196492 6.577178 5.393442 8.517599 7.868635 1.104540 7.572957 7.632501 10.786351 11.877644 3.813860 3.812480 6.137709 4.962707 2.530189 2.534669 7.236313 6.263110 9.124248 7.213934 8.755255 1.784296 1.786100 0.000000 4.392618 6.160653 6.846974 7.741723 8.178832 4.215953 6.746024 5.262018 2.823333 6.145803 2.199222 4.918583 6.967550 6.244660 7.360579 1.106136 7.117416 7.443538 7.619165 4.986958 6.028027 2.614151 3.141036 5.705621 6.637234 2.548637 3.111199 8.015860 6.765256 6.527585 7.964666 7.202896 8.093439 0.000000 5.388987 6.451165 7.837370 8.436672 9.611116 4.197136 8.110230 4.769441 2.827355 5.557523 2.202908 5.290239 8.095303 7.263569 6.501806 1.106645 8.038866 8.934702 9.254453 4.178033 5.630555 3.172031 2.596729 5.054181 6.300922 3.114166 2.553806 9.134281 7.557886 7.659769 7.183413 6.112689 7.228843 1.788170 0.000000 5.360889 6.676620 8.337252 8.923638 9.172689 4.714819 8.036822 5.451325 3.520576 6.574186 2.195590 5.546372 8.130947 7.145990 7.549224 1.104401 8.404837 8.616460 8.867329 4.892781 6.067447 3.813315 3.799499 6.301386 7.237401 2.532329 2.528744 9.105446 7.536898 7.285407 8.037822 7.198945 8.414064 1.784478 1.785434 0.000000 3.416641 5.549809 2.181227 3.845509 3.239277 5.881513 1.021096 7.239809 5.862916 7.562890 6.602738 5.028244 2.142465 3.162861 9.075537 7.086839 2.600829 2.108938 2.635950 7.973124 7.565271 4.917339 6.594344 7.429837 7.035887 6.151509 7.565242 2.931489 4.095778 3.553427 9.395305 9.699954 9.473492 6.361310 7.741069 7.805923 0.000000 5.107957 7.538713 4.349238 6.064759 3.370038 7.730076 2.579205 9.172330 7.474366 9.660981 7.874537 6.943490 4.046171 4.889011 11.191315 8.067167 4.828816 2.209294 1.103519 9.782167 9.495405 6.491110 8.252394 9.485083 9.227663 7.287165 8.900216 4.494281 5.943004 4.812287 11.517429 11.729642 11.651097 7.186373 8.824046 8.579374 2.300231 0.000000 5.273411 7.667573 5.562455 6.836198 2.783116 8.001079 3.180820 9.442531 7.813625 10.172757 7.923476 7.137760 4.472413 4.907465 11.667732 8.187343 5.661184 2.154601 1.103752 10.000068 9.619449 6.968062 8.735102 10.138592 9.791579 7.135763 8.872688 4.747221 5.973749 4.434368 11.873057 12.164144 12.259575 7.400600 9.095155 8.507686 3.396483 1.795577 0.000000 6.124460 8.263083 5.331241 6.637010 2.756388 8.866453 3.205398 10.261526 8.818219 10.788022 9.175594 7.890253 4.482982 5.391577 12.279634 9.519527 5.497893 2.152897 1.103479 10.947146 10.423807 7.915583 9.677001 10.749458 10.252993 8.463247 10.133388 4.495447 6.364571 5.078967 12.477516 12.893875 12.751344 8.712404 10.349427 9.965822 3.418845 1.796940 1.776424 0.000000 4.372132 5.248274 0.994743 2.403965 5.742728 5.571811 3.612530 6.525799 5.805866 6.184170 7.106326 4.947208 3.299954 4.287366 7.551542 7.726045 1.972769 4.935585 5.673853 7.397097 6.976130 5.011053 6.120533 5.923616 5.458235 7.075590 7.907508 3.967256 4.558597 5.244564 7.992179 8.326727 7.610163 7.193078 8.012371 8.707063 3.135438 5.223578 6.523481 6.233376 0.000000 0.4675625 0.1667838 0.1400009 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= 227 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 65444 LenC2= 11239 LenP2D= 34096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.94D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1277.18544851604 -1276.76167018697 0.423778329075 -1277.51767135220 -0.756001165232 -1277.54503817883 -0.027366826627 -1277.73802203261 -0.192983853779 -1277.76519082064 -0.027168788036 -1277.76958828686 -0.004397466219 -1277.77006128673 -0.000472999872 -1277.77012983994 -0.000068553210 -1277.77016643336 -0.000036593419 -1277.77016466495 0.000001768415 -1277.77016710328 -0.000002438335 -1277.77016709977 0.000000003510 -1277.77016715077 -0.000000050993 -1277.77016715377 -0.000000003003 -1277.77016715396 -0.000000000187 -1277.77016715404 -0.000000000079 -1277.77016715406 -0.000000000021 -1277.77016715 18 1.273788569911e+03 -6.289980071528e+03 2.094273633017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22839298e-01 1.93701363e+00 1.63135975e+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 41 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014991658 0.041371714 0.042691004 0.003517123 -0.037056622 -0.037813034 -0.010102505 0.030311486 0.005224461 0.010071910 -0.032844553 0.014796869 -0.005230763 -0.044919800 -0.031726537 -0.022040221 0.001472171 0.009146203 -0.003423760 0.007828284 -0.002412740 -0.005286359 -0.012063011 -0.013440020 0.000491508 0.001177951 0.002929064 0.001976564 -0.004789438 0.005175509 -0.001711196 0.006717573 -0.003450478 0.042380832 0.019394192 0.007824846 -0.001381884 0.007530823 0.000379633 -0.005738911 -0.030160704 -0.016108752 0.001933364 -0.000264036 -0.000939094 0.000383637 0.001623780 0.001433531 0.002737603 0.000369115 -0.019956287 0.006144232 0.033373132 0.028262568 -0.000482448 0.007448956 -0.002677462 0.002824755 0.006440851 0.001148072 -0.000579646 -0.002050889 -0.006336775 -0.007902047 -0.001763076 0.004275658 0.006493975 -0.000378276 0.002125363 -0.000209881 0.002801516 0.007978473 -0.005686037 -0.003168991 -0.000543049 -0.006311588 -0.002947465 -0.003028024 0.005321040 -0.000775172 -0.005955541 0.000451202 -0.006768563 -0.006268032 0.001577240 -0.004577919 -0.000702016 -0.002500121 -0.000251013 -0.003227911 0.000510563 -0.002244946 -0.007003973 0.005938728 0.005372527 -0.000972424 0.004331181 -0.004660452 0.002085757 -0.004623588 0.000149862 0.006110144 0.006301121 0.001349118 0.004659719 -0.000692990 0.006584182 -0.001050347 -0.000493576 0.002368675 0.002865391 0.003262212 0.007243588 0.002514466 -0.002073403 0.000157661 -0.003159202 -0.005464325 0.004120449 0.004500549 0.000278119 -0.003522682 0.010644416 0.044919800 0.012857831 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1277.79574779605 -1277.79577615059 -0.000028354543 -1277.79577587093 0.000000279661 -1277.79577628937 -0.000000418441 -1277.79577633229 -0.000000042916 -1277.79577634697 -0.000000014687 -1277.79577634774 -0.000000000762 -1277.79577634786 -0.000000000120 -1277.79577634790 -0.000000000047 -1277.79577635 9 1.272518448423e+03 -6.287173567444e+03 2.093919267092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -88.088585 -18.828362 -18.780744 -18.749508 -18.730770 -14.042804 -14.030901 -10.053522 -10.016603 -10.003582 -9.972395 -9.944665 -9.937326 -9.929045 -9.904705 -9.903764 -9.899653 -9.894513 -9.889448 -7.689648 -5.712488 -5.707823 -5.699613 -1.032705 -0.962681 -0.953434 -0.946259 -0.867766 -0.853333 -0.740092 -0.724753 -0.709422 -0.689048 -0.658590 -0.638416 -0.633118 -0.602456 -0.554905 -0.549767 -0.542362 -0.533965 -0.496226 -0.489298 -0.457246 -0.441631 -0.432680 -0.427785 -0.417822 -0.411451 -0.406674 -0.404115 -0.400635 -0.396229 -0.380698 -0.375179 -0.370628 -0.362462 -0.358294 -0.353066 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2.138025 2.169292 1.943138 2.278631 2.227933 2.190022 3.007224 2.580310 2.373015 2.774343 2.330294 3.287009 2.284699 1.884642 2.344232 2.132293 2.571771 2.448676 2.336452 2.421138 2.286391 2.188092 2.397785 2.676665 2.510858 2.807756 2.469820 2.506010 2.578233 2.741724 2.599183 2.858506 2.368139 2.909191 2.733924 3.060840 3.063331 3.040634 2.765608 2.904380 2.895164 2.833592 2.875144 2.970174 2.887380 2.996654 2.988134 2.813700 2.758424 2.875775 2.674380 2.637188 2.636081 2.634354 2.817195 2.723517 2.649802 2.647307 2.748083 2.754866 2.698328 2.689495 2.716948 2.786946 2.691507 2.800873 2.598854 2.868110 2.772537 3.105373 3.661555 3.494495 3.130418 4.883905 5.127465 5.115025 5.211394 13.879975 13.838271 13.871707 29.767103 57.407153 57.397930 57.405883 57.411675 57.413794 57.402220 57.394812 57.396322 57.387359 57.382617 57.375716 57.377279 80.074415 80.072104 105.853263 105.843495 105.845847 105.842736 495.264252 1.272518448423D+03 PT9664.100S 2017-05-10T10:42:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.168256 -0.206781 -0.409745 -0.202004 -0.237189 -0.089288 -0.358849 -0.374828 -0.405192 -0.352999 -0.350286 -0.076630 -0.191699 -0.627720 -0.684367 -0.682346 0.154476 0.217325 -0.800679 0.208854 0.247822 0.242416 0.220651 0.195684 0.239946 0.231903 0.203684 0.311053 0.314723 0.325341 0.220344 0.205849 0.225087 0.215285 0.209162 0.225471 0.341260 0.226760 0.262304 0.243561 0.393386 0.00000 -14.04280 -14.03090 -10.05352 -10.01660 -10.00358 -9.97239 -9.94467 -9.93733 -9.92904 -9.90471 -9.90376 -9.89965 -9.89451 -9.88945 -7.68965 -5.71249 -5.70782 -5.69961 -1.03270 -0.96268 -0.95343 -0.94626 -0.86777 -0.85333 -0.74009 -0.72475 -0.70942 -0.68905 -0.65859 -0.63842 -0.63312 -0.60246 -0.55490 -0.54977 -0.54236 -0.53396 -0.49623 -0.48930 -0.45725 -0.44163 -0.43268 -0.42779 -0.41782 -0.41145 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74106 1.22732 0.97826 1.00753 1.07455 0.86841 1.78957 1.79844 1.80675 0.21226 0.21128 0.20996 0.58459 0.69322 0.80030 0.39687 0.66228 0.86504 1.13253 0.85917 0.97317 0.86564 1.25258 1.04684 1.07698 0.41246 0.25910 0.35695 1.13235 0.85941 0.95232 0.88380 1.24166 1.21088 0.99611 0.48693 0.45319 0.22317 1.13256 0.85911 0.98006 0.85445 1.02975 1.04142 1.29968 0.32006 0.24254 0.44507 1.13252 0.85921 0.97128 0.86369 1.19624 1.14853 1.03402 0.42607 0.39449 0.25212 1.15919 0.83110 0.82029 0.68528 0.95077 1.01275 1.11515 0.03573 0.16303 0.30528 1.15917 0.83115 0.82644 0.70331 1.04783 1.04541 1.02122 0.26322 0.28483 0.20390 1.17435 0.81421 0.73646 0.63833 0.78875 0.89751 0.93998 0.08494 0.11804 0.16875 1.17434 0.81423 0.73399 0.64485 0.96511 0.79191 0.87350 0.21776 0.03633 0.13162 1.17430 0.81429 0.72723 0.59935 0.88979 0.88535 0.88098 0.11922 0.12074 0.13373 1.17430 0.81429 0.72700 0.59739 0.92692 0.84336 0.88529 0.18916 0.03578 0.14108 1.17457 0.81426 0.78415 0.38917 0.85799 0.83221 0.78652 0.11416 0.10148 0.16561 1.17432 0.81412 0.73537 0.57553 0.88213 0.84000 0.89052 0.05116 0.07343 0.07653 1.17434 0.81411 0.71909 0.79604 0.85861 0.89586 0.88665 0.11447 0.21329 0.18283 1.17425 0.81439 0.72429 0.68536 0.87324 0.90808 0.92223 0.14461 0.20287 0.23022 1.17425 0.81440 0.72442 0.68451 0.91942 0.88213 0.90242 0.22167 0.15806 0.19470 1.17469 0.81389 0.80887 0.25934 0.76165 0.82877 0.82734 0.15130 0.11403 0.09625 1.17458 0.81423 0.79606 0.22588 0.80542 0.82886 0.83555 0.10556 0.10592 0.04905 1.17419 0.81433 0.72642 0.71295 0.92067 0.89771 0.91964 0.21480 0.18932 0.20259 0.51510 0.28208 0.50988 0.24161 0.51162 0.25099 0.51430 0.26989 0.51394 0.29529 0.51165 0.24535 0.51146 0.25687 0.51360 0.28772 0.50066 0.19733 0.49473 0.17093 0.50687 0.18519 0.50988 0.26981 0.51068 0.28481 0.51035 0.26595 0.51013 0.27437 0.51045 0.28294 0.51018 0.26364 0.48528 0.16770 0.51043 0.27525 0.50379 0.24228 0.50377 0.24230 0.46964 0.14009 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 41 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.072302 -0.235410 -0.439821 -0.204694 -0.278180 -0.078565 -0.386475 -0.361303 -0.383622 -0.344976 -0.334590 -0.020108 -0.113111 -0.655296 -0.679551 -0.675981 0.163878 0.258875 -0.772615 0.202827 0.248513 0.237389 0.215808 0.190774 0.243000 0.231666 0.198683 0.302002 0.334341 0.307944 0.220306 0.204512 0.223701 0.215500 0.206615 0.226180 0.347025 0.214324 0.253933 0.253931 0.390268 0.00000 1.15195337e+00 1.34884628e+00 2.10029919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9280 3.4284 5.3384 6.9876 -112.1825 -125.0335 -123.7494 0.1184 -11.2475 -2.8553 8.1393 -4.7117 -3.4276 0.1184 -11.2475 -2.8553 11.2624 -11.7442 92.2046 -28.4784 12.4410 83.3882 -3.9693 -28.9139 22.0788 -3.7751 -7340.5958 -2409.2441 -738.2831 -79.5012 -474.4394 20.1181 58.6161 -276.8207 32.6825 -1522.8983 -1522.1311 -498.8079 30.8641 -52.6032 41.3450 0 -1277.7957763 5.116E-9 1.287E-5 6.0513713,-3.5030537,-2.5483176,0.0880427,-8.362267,-2.1228236 C01 [X(C12H22N2O4S1)] 1.1519534 1.3488463 2.1002992 @ 0.000011238 -0.000004259 -0.000006972 0.000002949 -0.000031731 -0.000028549 -0.000006851 0.000006219 0.000011348 -0.000002029 -0.000007175 -0.000001097 -0.000001933 -0.000007508 -0.000045732 -0.000013313 0.000009301 0.000004890 -0.000025944 -0.000017382 -0.000001583 -0.000005350 -0.000013072 0.000007115 0.000003142 -0.000002032 -0.000002467 0.000007172 0.000014144 -0.000009517 -0.000003878 0.000010781 0.000005285 -0.000000133 0.000042731 0.000015413 -0.000058005 0.000014949 -0.000003910 0.000021403 0.000026453 -0.000009698 -0.000001949 -0.000002951 -0.000002092 0.000004525 -0.000006942 0.000005450 0.000016156 -0.000010907 -0.000031776 0.000029713 0.000008757 0.000030231 -0.000000773 -0.000008787 0.000017811 0.000009800 0.000007184 -0.000004236 -0.000002079 -0.000000642 0.000002786 -0.000012255 -0.000001485 0.000016517 0.000003238 -0.000013218 0.000000140 -0.000001720 -0.000005637 0.000009177 -0.000004385 -0.000006435 -0.000003219 -0.000002361 -0.000004876 0.000005800 0.000010008 0.000001543 0.000009346 0.000006407 0.000001955 -0.000011145 0.000010717 -0.000009128 -0.000005916 -0.000005042 0.000007527 -0.000002163 -0.000000156 0.000001550 -0.000005991 0.000003885 0.000001400 -0.000000662 0.000001495 -0.000005709 0.000001107 -0.000006500 0.000000643 0.000014136 0.000001425 -0.000002257 0.000011764 -0.000001645 0.000005683 0.000009568 0.000016152 0.000005368 0.000000203 -0.000003759 0.000002449 0.000000691 0.000001419 0.000002480 -0.000008323 -0.000007134 0.000003537 -0.000006645 0.000006353 -0.000012521 0.000012912 268.20439999999985 AuxInfo=1/0/N:15,16,19,10,11,8,9,14,18,13,17,12,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,11.3,12.3,15.1,17.1,18.1/rA:41SO1OO1O1NNCCCCC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s1s2s6;s7;s1s13;s10;s11;s3s4s13;s5s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s15;s16;s16;s16;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000043782 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H22N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.20439999999985 0 1 AuxInfo=1/0/N:15,16,19,10,11,8,9,14,18,13,17,12,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,11.3,12.3,15.1,17.1,18.1/rA:41SO1OO1O1NNCCCCC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s1s2s6;s7;s1s13;s10;s11;s3s4s13;s5s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s15;s16;s16;s16;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30238.inp" -scrdir="/scratch/" chk=000043782-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043782 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000133 0.000046 0.076316 0.026870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.9401049690 242 556 242 78 78 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 41 41 41 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 0 268.20439999999985 AuxInfo=1/0/N:15,16,19,10,11,8,9,14,18,13,17,12,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,11.3,12.3,15.1,17.1,18.1/rA:41SO1OO1O1NNCCCCC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s1s2s6;s7;s1s13;s10;s11;s3s4s13;s5s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s15;s16;s16;s16;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779539 0.000000 3.748275 4.978607 0.000000 3.883422 3.680442 2.323512 0.000000 4.598793 6.160938 4.783344 5.139520 0.000000 2.772240 2.333992 5.403636 4.958717 7.271134 0.000000 3.275772 5.210390 2.619131 3.665748 2.316951 5.889454 0.000000 4.179619 2.796127 6.507143 5.703169 8.524919 1.487955 7.214049 0.000000 3.037951 3.696922 5.621145 5.764766 7.610906 1.479988 6.065825 2.543071 0.000000 4.967280 3.431216 6.399042 5.492299 9.164165 2.525712 7.633715 1.546056 3.407107 0.000000 3.653561 4.529666 6.784236 6.991308 7.971980 2.530619 6.729784 3.375338 1.547268 4.574792 0.000000 1.911289 1.259218 4.635903 3.943198 6.077129 1.374008 4.858858 2.448680 2.525952 3.284463 3.416005 0.000000 2.860243 4.054907 2.437715 2.464063 2.797100 5.174273 1.467394 6.339148 5.688859 6.684385 6.503066 3.981593 0.000000 1.886602 2.911212 3.531570 3.075423 3.287513 4.135102 2.519945 5.285190 4.794570 5.913403 5.424005 2.848905 1.550840 0.000000 6.429521 4.566653 7.833327 6.728564 10.548937 3.887087 9.109904 2.555305 4.729893 1.543471 5.683864 4.645407 8.084537 7.271762 0.000000 4.657874 5.969300 7.421891 8.024367 8.721816 3.887339 7.377470 4.701275 2.557035 5.697263 1.543349 4.785521 7.412988 6.512407 6.767755 0.000000 3.290956 3.998076 1.405731 1.244976 4.233341 4.977393 2.482160 5.995135 5.530594 5.991628 6.646438 3.947918 1.526256 2.531061 7.368651 7.540072 0.000000 4.169331 6.132531 3.951151 4.844725 1.271078 6.909401 1.384677 8.252980 7.059748 8.815279 7.499981 5.836904 2.475979 3.243655 10.273848 8.098293 3.742885 0.000000 5.126463 7.413321 4.729998 6.090376 2.455865 7.864894 2.466320 9.285284 7.759382 9.864590 8.083175 6.945600 3.841108 4.596565 11.368070 8.417468 4.902273 1.524106 0.000000 4.834941 3.788725 7.370159 6.747226 9.295815 2.107371 7.995947 1.106841 2.601441 2.193325 3.054028 3.298218 7.236381 6.131992 2.794373 4.242575 6.956176 8.991586 9.929769 0.000000 4.414765 2.454149 6.893980 5.781496 8.447929 2.111722 7.391879 1.104173 3.387780 2.179592 3.989719 2.559039 6.387668 5.207668 2.804375 5.438284 6.171166 8.340981 9.483692 1.790364 0.000000 2.543527 3.926693 4.774665 5.291949 6.945409 2.120534 5.233883 3.411908 1.105808 4.049582 2.186399 2.688365 5.036401 4.364524 5.492992 2.800728 4.871111 6.262167 6.860783 3.650469 4.214920 0.000000 4.025737 4.386398 6.101984 6.268474 8.583653 2.098785 6.896510 2.614787 1.107536 3.106246 2.185570 3.332674 6.507027 5.732189 4.298274 2.781456 6.138026 7.970586 8.629146 2.457830 3.651567 1.776134 0.000000 5.082310 4.111009 6.217894 5.679763 9.381187 2.755633 7.648130 2.182456 3.172628 1.108341 4.464598 3.684273 6.853089 6.230949 2.185524 5.341006 6.057621 8.886919 9.809751 2.553478 3.093225 3.692008 2.586402 0.000000 4.708308 2.943357 5.707357 4.553440 8.571499 2.765024 7.055470 2.166018 3.850021 1.105397 5.139669 3.057748 5.992773 5.352718 2.186163 6.325404 5.194759 8.262948 9.392849 3.091498 2.496305 4.271249 3.746486 1.781156 0.000000 3.141592 4.300250 6.612375 6.797156 7.155917 2.784221 6.156383 3.823617 2.172838 5.142407 1.105996 3.237806 5.976319 4.798354 6.308428 2.186384 6.360980 6.778003 7.378067 3.699176 4.205137 2.521680 3.090834 5.180508 5.543154 0.000000 4.423541 4.704705 7.632124 7.578280 8.749171 2.756647 7.621350 3.115737 2.180229 4.429630 1.107884 3.776129 7.254983 6.059337 5.289433 2.185256 7.375398 8.381262 9.049796 2.511167 3.614402 3.096624 2.543110 4.461401 5.140977 1.778406 0.000000 3.805084 4.556469 3.187813 2.748128 2.499279 6.019866 2.092360 7.077063 6.670986 7.399174 7.449337 4.738668 1.109968 2.132076 8.715687 8.427078 2.140121 2.611695 4.080291 8.020770 6.988016 6.087279 7.500874 7.670208 6.623837 6.864998 8.137873 0.000000 2.432578 2.165402 3.978762 2.821344 4.093523 3.938012 3.474720 4.837332 4.904676 5.391377 5.626120 2.565966 2.210277 1.105624 6.630901 6.880271 2.754136 4.218358 5.635424 5.775159 4.593138 4.677373 5.774228 5.871369 4.741014 5.085294 6.095219 2.497011 0.000000 2.459206 3.604971 4.406857 4.072786 2.726919 4.807100 2.747527 5.962957 5.389762 6.766528 5.744708 3.561131 2.169707 1.099727 8.083614 6.797529 3.472157 2.980308 4.312499 6.723456 5.790478 4.997278 6.410035 7.129198 6.277121 4.945442 6.357695 2.436865 1.812617 0.000000 6.641635 4.419999 8.210157 6.846521 10.548935 4.211498 9.311208 2.817712 5.272843 2.197695 6.106584 4.758422 8.181757 7.275288 1.105882 7.332604 7.567523 10.406223 11.592131 3.148346 2.614739 6.069197 5.027388 3.110336 2.544922 6.590767 5.628254 8.702652 6.513178 8.017617 0.000000 6.914217 5.273257 8.581561 7.651519 11.221475 4.204958 9.773779 2.827678 4.798722 2.203387 5.544752 5.185322 8.837786 7.948057 1.106749 6.496551 8.192285 10.913312 11.937095 2.613212 3.186490 5.676958 4.231942 2.554585 3.114145 6.283949 5.006611 9.530168 7.381522 8.703983 1.788099 0.000000 7.108766 5.268807 8.021686 6.898327 11.103540 4.712101 9.560449 3.519511 5.492718 2.196492 6.577178 5.393442 8.517599 7.868635 1.104540 7.572958 7.632501 10.786351 11.877644 3.813860 3.812480 6.137708 4.962707 2.530189 2.534669 7.236313 6.263110 9.124248 7.213934 8.755256 1.784296 1.786101 0.000000 4.392618 6.160652 6.846974 7.741723 8.178832 4.215953 6.746023 5.262017 2.823333 6.145802 2.199221 4.918583 6.967550 6.244660 7.360578 1.106136 7.117415 7.443539 7.619165 4.986957 6.028027 2.614151 3.141035 5.705620 6.637233 2.548636 3.111198 8.015860 6.765256 6.527585 7.964665 7.202895 8.093438 0.000000 5.388987 6.451165 7.837370 8.436672 9.611115 4.197136 8.110230 4.769440 2.827356 5.557523 2.202908 5.290239 8.095303 7.263569 6.501806 1.106645 8.038866 8.934703 9.254452 4.178033 5.630556 3.172031 2.596729 5.054182 6.300922 3.114166 2.553806 9.134281 7.557886 7.659769 7.183413 6.112690 7.228843 1.788169 0.000000 5.360890 6.676620 8.337253 8.923638 9.172690 4.714820 8.036822 5.451325 3.520577 6.574186 2.195590 5.546372 8.130947 7.145991 7.549224 1.104401 8.404838 8.616461 8.867329 4.892781 6.067448 3.813316 3.799499 6.301386 7.237401 2.532330 2.528744 9.105447 7.536899 7.285407 8.037821 7.198945 8.414064 1.784478 1.785434 0.000000 3.416641 5.549809 2.181226 3.845508 3.239278 5.881513 1.021096 7.239808 5.862916 7.562890 6.602738 5.028245 2.142465 3.162862 9.075536 7.086838 2.600828 2.108939 2.635951 7.973124 7.565271 4.917339 6.594344 7.429837 7.035887 6.151509 7.565242 2.931488 4.095778 3.553427 9.395305 9.699954 9.473492 6.361310 7.741069 7.805924 0.000000 5.107956 7.538713 4.349237 6.064758 3.370039 7.730076 2.579205 9.172329 7.474365 9.660980 7.874536 6.943490 4.046170 4.889010 11.191314 8.067166 4.828816 2.209294 1.103520 9.782166 9.495405 6.491110 8.252393 9.485082 9.227663 7.287164 8.900216 4.494280 5.943004 4.812287 11.517428 11.729641 11.651096 7.186373 8.824045 8.579374 2.300231 0.000000 5.273411 7.667574 5.562456 6.836198 2.783116 8.001080 3.180821 9.442532 7.813626 10.172757 7.923476 7.137761 4.472413 4.907466 11.667732 8.187344 5.661185 2.154601 1.103752 10.000068 9.619449 6.968063 8.735102 10.138592 9.791580 7.135763 8.872688 4.747221 5.973750 4.434368 11.873057 12.164145 12.259575 7.400600 9.095155 8.507687 3.396484 1.795577 0.000000 6.124460 8.263084 5.331242 6.637010 2.756389 8.866454 3.205398 10.261526 8.818220 10.788022 9.175594 7.890254 4.482982 5.391577 12.279634 9.519527 5.497894 2.152897 1.103480 10.947146 10.423807 7.915584 9.677001 10.749458 10.252994 8.463247 10.133388 4.495447 6.364572 5.078967 12.477516 12.893876 12.751345 8.712405 10.349427 9.965822 3.418846 1.796941 1.776424 0.000000 4.372133 5.248275 0.994743 2.403966 5.742728 5.571811 3.612529 6.525799 5.805866 6.184171 7.106327 4.947209 3.299954 4.287366 7.551542 7.726045 1.972769 4.935585 5.673853 7.397097 6.976131 5.011053 6.120534 5.923617 5.458235 7.075590 7.907509 3.967256 4.558597 5.244565 7.992180 8.326727 7.610163 7.193078 8.012372 8.707064 3.135437 5.223577 6.523481 6.233376 0.000000 C12H22N2O4S 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 0 268.20439999999985 AuxInfo=1/0/N:15,16,19,10,11,8,9,14,18,13,17,12,7,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:9.3,11.3,12.3,15.1,17.1,18.1/rA:41SO1OO1O1NNCCCCC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s8;s9;s1s2s6;s7;s1s13;s10;s11;s3s4s13;s5s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;s14;s15;s15;s15;s16;s16;s16;s7;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4675625 0.1667838 0.1400009 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= 13203 NPrTT= 65444 LenC2= 11239 LenP2D= 34096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.94D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1277.22838205368 -1276.58915427407 0.639227779614 -1277.40024977633 -0.811095502267 -1277.75050568489 -0.350255908562 -1277.72623116000 0.024274524897 -1277.77923113385 -0.052999973851 -1277.79481187946 -0.015580745610 -1277.79567831952 -0.000866440059 -1277.79578353624 -0.000105216718 -1277.79579619797 -0.000012661731 -1277.79580235942 -0.000006161455 -1277.79584927062 -0.000046911198 -1277.79584928627 -0.000000015648 -1277.79584954300 -0.000000256734 -1277.79584963176 -0.000000088754 -1277.79584971410 -0.000000082343 -1277.79584971479 -0.000000000689 -1277.79584971512 -0.000000000335 -1277.79584971516 -0.000000000031 -1277.79584971519 -0.000000000034 -1277.79584972 20 1.272518046231e+03 -6.287172600272e+03 2.093918599356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.42D+02 5.71D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.31D+02 3.58D+00. 123 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.07D-01 5.57D-02. 123 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D-04 6.87D-04. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.11D-08 1.13D-05. 9 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.29D-12 8.93D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.09D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.20D-15 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.226 -14.834 169.397 10.484 10.994 145.110 320.770 -29.298 291.284 24.271 52.814 279.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3105.900S 2017-05-10T10:55:04.000+02:00 -88.08861 -18.82836 -18.78073 -18.74951 -18.73076 -14.04283 -14.03091 -10.05352 -10.01662 -10.00357 -9.97239 -9.94467 -9.93735 -9.92906 -9.90471 -9.90376 -9.89967 -9.89451 -9.88946 -7.68967 -5.71251 -5.70785 -5.69964 -1.03270 -0.96269 -0.95343 -0.94626 -0.86778 -0.85333 -0.74010 -0.72476 -0.70943 -0.68905 -0.65859 -0.63842 -0.63312 -0.60246 -0.55491 -0.54977 -0.54236 -0.53397 -0.49622 -0.48931 -0.45726 -0.44164 -0.43268 -0.42778 -0.41782 -0.41146 -0.40668 -0.40412 -0.40064 -0.39623 -0.38070 -0.37518 -0.37063 -0.36246 -0.35830 -0.35307 -0.35015 -0.34398 -0.33943 -0.33677 -0.33215 -0.32047 -0.31470 -0.30856 -0.30797 -0.30016 -0.29291 -0.29181 -0.28889 -0.25040 -0.22747 -0.21819 -0.21572 -0.20744 -0.20090 -0.06634 -0.02363 -0.01864 -0.00284 0.01192 0.02135 0.06982 0.07278 0.08212 0.08278 0.09446 0.09564 0.10277 0.10761 0.11947 0.12017 0.12803 0.13806 0.13896 0.13982 0.14965 0.15670 0.15929 0.16532 0.16732 0.17049 0.17132 0.17539 0.17651 0.18025 0.18258 0.18757 0.19190 0.19646 0.20321 0.21135 0.21777 0.23470 0.23602 0.23824 0.24195 0.24977 0.25393 0.26413 0.26780 0.27013 0.27284 0.28324 0.29108 0.29367 0.30135 0.30803 0.31682 0.32441 0.33222 0.33862 0.34372 0.34492 0.35055 0.36210 0.38645 0.39097 0.39611 0.39929 0.40620 0.40930 0.41843 0.42886 0.44109 0.44972 0.46416 0.46866 0.47687 0.49269 0.49963 0.50418 0.53710 0.54231 0.55910 0.57743 0.59055 0.59170 0.60745 0.63560 0.65140 0.65304 0.67930 0.68229 0.69706 0.72988 0.73691 0.74600 0.76052 0.77079 0.79323 0.79905 0.80449 0.82837 0.84714 0.86052 0.86416 0.86642 0.89359 0.90399 0.90566 0.91683 0.94405 0.95925 0.96293 0.96662 0.99252 1.01197 1.02560 1.03515 1.04732 1.05181 1.05778 1.06775 1.07842 1.08831 1.11102 1.11468 1.11549 1.12065 1.14916 1.16064 1.16992 1.18323 1.18817 1.20613 1.23774 1.25958 1.27491 1.33357 1.44470 1.47231 1.49586 1.59805 1.66045 1.67597 1.73926 5.15843 5.17596 5.30842 7.46101 22.36478 22.38779 22.41245 22.48600 22.50941 22.56340 22.58778 22.60728 22.60801 22.62079 22.64744 22.66052 31.48078 31.50088 41.43721 41.51755 41.55056 41.56248 191.71311 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 41 S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.072332 -0.235402 -0.439849 -0.204748 -0.278220 -0.078551 -0.386503 -0.361632 -0.383400 -0.345023 -0.334633 -0.020119 -0.113187 -0.655460 -0.679560 -0.675950 0.164084 0.258960 -0.772579 0.202925 0.248596 0.237347 0.215754 0.190810 0.243038 0.231675 0.198688 0.301980 0.334355 0.307990 0.220319 0.204520 0.223695 0.215496 0.206609 0.226183 0.347037 0.214316 0.253931 0.253922 0.390256 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 S O O O O N N C C C C C C C C C C C C 0.072332 -0.235402 -0.049593 -0.204748 -0.278220 -0.078551 -0.039466 0.089889 0.069701 0.088824 0.095730 -0.020119 0.188793 -0.013115 -0.031027 -0.027662 0.164084 0.258960 -0.050410 0.00000 1.24241062e+00 1.16001756e+00 2.16089705e+00 2.20225958e+02 -1.48341505e+01 1.69397331e+02 1.04840047e+01 1.09944669e+01 1.45109622e+02 -0.0012 0.0006 0.0018 2.9862 5.9372 9.6981 17.5918 20.1962 31.7633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1152 20.1501 31.7146 34.2464 43.8181 49.9667 58.4396 64.9979 73.5371 82.0658 88.4734 93.8274 108.9065 120.2555 162.6221 188.2380 213.2397 217.1761 238.3160 240.3179 269.9863 278.2464 312.4057 335.5954 351.7178 353.5977 402.3346 442.5048 467.6564 511.5186 522.9702 534.0661 569.3631 601.9015 614.3033 620.1335 623.2699 653.6930 687.9430 722.7707 746.9025 748.7988 818.8031 849.8689 868.5371 883.7521 889.7484 910.6639 933.4423 943.1082 975.5265 993.0364 1043.5932 1048.4234 1051.1349 1076.9366 1091.8737 1105.6986 1111.9408 1120.0466 1137.6369 1187.2968 1203.0285 1217.3787 1231.6812 1244.8006 1264.6843 1284.8428 1290.8122 1295.6130 1300.5849 1307.1003 1314.2782 1326.5537 1357.8300 1363.8230 1383.5625 1388.2142 1390.9560 1392.7212 1434.3449 1450.2747 1454.4053 1463.3076 1471.9451 1474.0912 1477.2778 1479.1140 1479.7257 1482.1629 1486.2364 1489.4348 1609.0034 1636.9489 1681.9933 2975.8483 2976.0812 2983.3458 2984.7728 2988.9874 2992.1550 2997.8908 3000.4201 3015.8109 3033.6584 3042.1015 3053.8804 3066.8330 3075.8442 3080.3689 3081.6058 3082.9716 3098.4558 3102.4216 3121.1754 3526.6241 3564.5047 4.9631 5.1314 4.6766 3.3978 3.4779 4.2441 2.6033 1.8911 6.0002 1.6853 1.7170 3.7503 4.7413 7.9611 4.7674 5.1779 1.2324 1.2243 2.4549 2.7234 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