Gaussian 09 GINC-KIMIK2078 CBGUSER 000269717 EM64L-G09RevD.01 27-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 236.2055999999999 0 1 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8896.inp" -scrdir="/scratch/" chk=000269717.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 000269717 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 3 4 11 6 7 8 9 10 8 18 19 9 20 21 22 23 24 25 26 27 28 12 13 14 29 15 30 16 31 16 32 17 33 34 35 1.4502 1.4503 1.7148 1.7333 1.4853 1.4853 1.5012 1.5012 1.4937 1.5439 1.1156 1.1141 1.5439 1.1141 1.1156 1.1105 1.112 1.1121 1.1105 1.1019 1.1 1.1019 1.3983 1.3983 1.3949 1.0959 1.3949 1.0959 1.4061 1.0882 1.4061 1.0882 1.4918 1.0989 1.0989 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 8 8 9 4 4 4 8 8 18 4 4 4 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 5 5 5 26 26 27 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 16 16 16 33 33 34 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 6 7 7 9 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 17 17 33 34 35 34 35 35 121.3774 106.3046 108.2672 106.3027 108.2661 105.1988 118.34 118.3401 113.3497 109.6397 110.2746 110.2749 109.732 108.7974 111.5474 109.1327 109.3271 108.259 109.73 111.5474 108.7977 109.3276 109.1352 108.2579 109.3076 108.3359 112.9676 109.2206 109.5327 107.3984 109.3053 112.9678 108.3372 109.5331 109.2216 107.398 108.9487 115.0859 108.9489 108.3359 106.8803 108.3361 120.1087 120.1112 119.7699 120.3225 120.004 119.6695 120.3224 120.0046 119.669 120.024 119.9165 120.0576 120.024 119.9171 120.0569 119.521 120.2378 120.2339 112.5824 112.5877 110.5827 106.9263 106.9085 106.9083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 6 7 6 7 6 7 12 13 12 13 12 13 8 18 19 8 18 19 9 20 21 9 20 21 6 22 23 6 22 23 7 24 25 7 24 25 26 27 28 26 27 28 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 17 15 17 14 17 14 17 33 34 35 33 34 35 -43.0395 173.5881 -173.6391 42.9885 71.6617 -71.7107 -156.0656 22.771 -22.7238 156.1128 90.604 -90.5594 159.1646 39.83 -79.5262 -55.7214 -175.056 65.5878 -159.1603 79.5312 -39.8237 55.7257 -65.5827 175.0623 -61.3029 179.7769 60.9225 177.0921 58.1719 -60.6824 61.3071 -60.9172 -179.772 -177.0881 60.6875 -58.1673 -177.5179 60.6133 -61.256 61.2548 -60.614 177.5167 57.3549 175.7244 -66.9088 176.4836 -65.1469 52.22 -65.28 53.0895 170.4564 -57.3634 66.8992 -175.7337 65.2705 -170.4669 -53.0998 -176.4927 -52.2301 65.137 -179.7443 0.9891 1.415 -177.8516 179.7441 -0.9903 -1.4153 177.8502 -0.527 179.9824 178.742 -0.7485 0.5276 -179.9823 -178.7404 0.7497 -0.3629 -179.3825 179.127 0.1074 0.3626 179.3822 -179.1268 -0.1072 -150.8968 -29.9308 89.5878 30.0906 151.0567 -89.4247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9130 LenP2D= 29173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.20D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00526 0.00693 0.00793 0.00881 0.00990 0.01097 0.01249 0.01561 0.01731 0.01777 0.02031 0.02073 0.02106 0.02114 0.02117 0.02136 0.02148 0.02736 0.04192 0.04861 0.04944 0.05390 0.05647 0.06194 0.06297 0.06835 0.07149 0.07234 0.07278 0.07319 0.07676 0.08257 0.08519 0.08731 0.08897 0.09454 0.09678 0.10684 0.11108 0.12634 0.14302 0.14397 0.15886 0.15945 0.15992 0.15995 0.15999 0.16000 0.16000 0.16003 0.16074 0.16234 0.16516 0.16615 0.18811 0.19655 0.20176 0.21727 0.22001 0.22941 0.24419 0.24987 0.25000 0.26991 0.27034 0.28765 0.30801 0.30928 0.32018 0.32159 0.32175 0.32189 0.32384 0.32413 0.32547 0.32573 0.33116 0.33379 0.33395 0.33471 0.33492 0.33714 0.33800 0.34073 0.34136 0.34166 0.34372 0.35025 0.35122 0.35320 0.41443 0.41821 0.45027 0.46030 0.46301 0.47874 0.54786 0.95830 RFO step: Lambda=-1.35314324D-06. 1 2 3 0.00199798 0.00000545 0.00000000 0.00002696 0.00002692 0.00002692 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.07563 3.07501 3.55077 3.58051 2.80601 2.80605 2.80062 2.80045 2.78846 2.91632 2.08454 2.10429 2.91651 2.10408 2.08484 2.09013 2.11284 2.11304 2.09018 2.08767 2.11447 2.08764 2.65503 2.65525 2.66872 2.06938 2.66875 2.06937 2.68481 2.07152 2.68499 2.07157 2.86824 2.08588 2.08584 2.09249 2.15625 1.83172 1.87036 1.83150 1.86660 1.89607 1.96902 1.96689 1.97010 1.94268 1.96645 1.96614 1.85620 1.89521 1.96209 1.92717 1.90169 1.92066 1.85763 1.96122 1.89515 1.90272 1.92561 1.92067 1.92164 1.89903 1.95625 1.90218 1.89362 1.89024 1.92256 1.95662 1.89910 1.89319 1.90163 1.88982 1.91343 1.97915 1.91341 1.88528 1.88461 1.88543 2.06519 2.06794 2.14994 2.05719 2.09904 2.12654 2.05687 2.10036 2.12552 2.11511 2.08251 2.08553 2.11533 2.08255 2.08528 2.07185 2.10577 2.10512 1.94790 1.94843 1.93209 1.88800 1.87190 1.87207 -0.84144 -3.09780 -3.13728 0.88954 1.15444 -1.10193 -2.71941 0.40635 -0.37501 2.75075 1.59333 -1.56409 2.93494 0.86090 -1.26843 -1.09353 3.11561 0.98628 -2.93595 1.26574 -0.86300 1.09143 -0.99006 -3.11880 -1.02577 -3.10938 1.08379 3.02942 0.94581 -1.14420 1.02329 -1.08661 3.10682 -3.03173 1.14155 -0.94821 -3.06604 1.10863 -1.00006 1.00158 -1.10694 3.06756 1.01832 3.10001 -1.12840 3.07127 -1.13022 0.92455 -1.10057 0.98113 3.03590 -1.01380 1.13368 -3.09578 1.10545 -3.03025 -0.97653 -3.06668 -0.91920 1.13452 3.13872 0.02771 0.01375 -3.09726 -3.13930 -0.02860 -0.01436 3.09635 -0.00519 -3.13808 3.10531 -0.02758 0.00643 3.13887 -3.10381 0.02864 -0.00204 -3.11185 3.13084 0.02103 0.00140 3.11122 -3.13103 -0.02121 -2.63866 -0.52334 1.56088 0.53532 2.65065 -1.54832 -0.00024 -0.00023 0.00028 0.00034 -0.00025 -0.00025 0.00000 -0.00002 0.00000 0.00013 0.00004 0.00003 0.00013 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00012 -0.00012 0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00003 -0.00006 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00003 0.00004 0.00005 -0.00018 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 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0.00094 0.00090 0.00076 0.00083 3.07476 3.07414 3.55258 3.58213 2.80449 2.80449 2.80078 2.80052 2.78851 2.91700 2.08468 2.10441 2.91713 2.10425 2.08495 2.09010 2.11281 2.11302 2.09015 2.08766 2.11444 2.08762 2.65475 2.65499 2.66881 2.06935 2.66883 2.06933 2.68469 2.07147 2.68488 2.07153 2.86821 2.08579 2.08574 2.09241 2.15605 1.83206 1.87073 1.83183 1.86717 1.89431 1.97000 1.96796 1.97184 1.94267 1.96624 1.96585 1.85637 1.89578 1.96262 1.92667 1.90141 1.92017 1.85765 1.96185 1.89575 1.90247 1.92514 1.92015 1.92120 1.89890 1.95656 1.90235 1.89364 1.89033 1.92200 1.95692 1.89899 1.89325 1.90179 1.88997 1.91351 1.97944 1.91344 1.88513 1.88448 1.88529 2.06499 2.06769 2.15041 2.05694 2.09934 2.12648 2.05662 2.10055 2.12559 2.11503 2.08254 2.08559 2.11526 2.08257 2.08532 2.07202 2.10568 2.10504 1.94788 1.94838 1.93208 1.88793 1.87196 1.87216 -0.84051 -3.10114 -3.13651 0.88605 1.15517 -1.10545 -2.72157 0.40545 -0.37675 2.75027 1.59143 -1.56474 2.93228 0.85844 -1.27101 -1.09227 3.11708 0.98762 -2.93306 1.26857 -0.86034 1.09044 -0.99111 -3.12002 -1.02656 -3.11004 1.08292 3.02921 0.94573 -1.14450 1.02439 -1.08540 3.10772 -3.03117 1.14223 -0.94783 -3.06623 1.10838 -1.00034 1.00183 -1.10675 3.06771 1.01728 3.09865 -1.12955 3.07074 -1.13107 0.92391 -1.10219 0.97919 3.03417 -1.01335 1.13418 -3.09498 1.10652 -3.02913 -0.97510 -3.06671 -0.91917 1.13485 3.14017 0.02915 0.01389 -3.09713 -3.14075 -0.03002 -0.01449 3.09624 -0.00509 -3.13795 3.10543 -0.02744 0.00631 3.13871 -3.10395 0.02846 -0.00237 -3.11228 3.13048 0.02056 0.00174 3.11167 -3.13065 -0.02072 -2.63766 -0.52247 1.56182 0.53622 2.65141 -1.54749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000057 0.008893 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.589559e-06 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 1 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 2 3 4 11 6 7 8 9 10 8 18 19 9 20 21 22 23 24 25 26 27 28 12 13 14 29 15 30 16 31 16 32 17 33 34 35 1.6276 1.6272 1.879 1.8947 1.4849 1.4849 1.482 1.4819 1.4756 1.5433 1.1031 1.1135 1.5434 1.1134 1.1032 1.1061 1.1181 1.1182 1.1061 1.1047 1.1189 1.1047 1.405 1.4051 1.4122 1.0951 1.4122 1.0951 1.4207 1.0962 1.4208 1.0962 1.5178 1.1038 1.1038 1.1073 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 6 8 8 9 4 4 4 8 8 18 4 4 4 9 9 20 5 5 5 6 6 22 5 5 5 7 7 24 5 5 5 26 26 27 1 1 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 16 16 16 33 33 34 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 4 11 4 11 11 6 7 7 9 10 10 8 18 19 18 19 19 9 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 17 17 33 34 35 34 35 35 123.5442 104.9496 107.1636 104.9373 106.9485 108.6367 112.8163 112.6943 112.8787 111.3075 112.6693 112.6515 106.3526 108.5874 112.4196 110.419 108.9585 110.0454 106.4343 112.3696 108.5844 109.018 110.3292 110.0463 110.1017 108.8065 112.0851 108.9869 108.4966 108.3027 110.1545 112.106 108.8101 108.472 108.9554 108.2787 109.6313 113.3971 109.6301 108.0188 107.9804 108.0274 118.3267 118.484 123.1826 117.8681 120.266 121.8418 117.8499 120.342 121.7836 121.1868 119.3193 119.4921 121.1994 119.3211 119.4775 118.7083 120.6517 120.6146 111.6063 111.6366 110.7007 108.1745 107.2517 107.262 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 13 13 1 1 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 4 4 4 4 4 4 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 6 7 6 7 6 7 12 13 12 13 12 13 8 18 19 8 18 19 9 20 21 9 20 21 6 22 23 6 22 23 7 24 25 7 24 25 26 27 28 26 27 28 5 22 23 5 22 23 5 22 23 5 24 25 5 24 25 5 24 25 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 17 15 17 14 17 14 17 33 34 35 33 34 -48.2107 -177.4909 -179.7529 50.9669 66.1443 -63.1358 -155.811 23.2823 -21.4867 157.6066 91.2908 -89.6159 168.1597 49.3257 -72.6757 -62.6549 178.5111 56.5096 -168.2175 72.5217 -49.4462 62.5344 -56.7264 -178.6942 -58.7723 -178.1544 62.0967 173.573 54.1909 -65.558 58.6301 -62.2582 178.0075 -173.7056 65.4062 -54.3282 -175.6711 63.5199 -57.2993 57.3863 -63.4227 175.7581 58.3455 177.6177 -64.6527 175.971 -64.7567 52.9728 -63.0578 56.2145 173.9441 -58.0864 64.9553 -177.3754 63.3377 -173.6206 -55.9513 -175.708 -52.6663 65.003 179.8354 1.5877 0.7876 -177.4601 -179.8689 -1.6384 -0.8225 177.408 -0.2973 -179.7986 177.9211 -1.5802 0.3684 179.8442 -177.8351 1.6408 -0.1167 -178.2957 179.3837 1.2047 0.0801 178.2598 -179.3949 -1.2152 -151.1841 -29.9849 89.4319 30.6717 151.8709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450228 0.000000 1.450259 2.529146 0.000000 1.714815 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0.93794 0.13705 0.18965 0.14765 1.17436 0.81402 0.75187 0.54791 0.86642 0.82838 0.93592 0.14086 0.20004 0.13318 1.17442 0.81401 0.76446 0.36331 0.84881 0.80605 0.92690 0.01001 0.06115 -0.24940 1.17415 0.81431 0.72430 0.72556 0.90152 0.91027 0.94132 0.17389 0.19762 0.25400 0.50513 0.25260 0.51082 0.27335 0.51082 0.27335 0.50512 0.25254 0.51254 0.27572 0.51097 0.28289 0.51096 0.28290 0.51255 0.27574 0.51400 0.25982 0.51533 0.28284 0.51401 0.25982 0.50981 0.21721 0.50982 0.21727 0.51803 0.23335 0.51803 0.23334 0.51157 0.25705 0.51158 0.25706 0.50747 0.24768 0.8995 -5.8192 -0.2773 5.8949 -86.6439 -127.2296 -104.1357 -3.8342 -0.4064 -1.0714 19.3592 -21.2265 1.8673 -3.8342 -0.4064 -1.0714 21.7783 -40.9623 -6.7893 15.9703 -39.3925 -2.7757 9.2773 -22.3602 -1.3986 0.5006 -4573.2466 -1400.1128 -732.7453 -63.2711 23.5845 -18.9482 -12.7536 26.5429 -18.3745 -1002.4728 -892.2180 -374.5812 -4.7015 8.3891 -4.4865 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 0 236.2055999999999 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627555 0.000000 1.627227 2.867702 0.000000 1.878988 2.785202 2.784725 0.000000 4.660653 5.403416 5.411817 2.826645 0.000000 2.810570 3.121077 4.112202 1.484876 2.479948 0.000000 2.808636 4.111018 3.143286 1.484896 2.480753 2.474714 0.000000 4.150275 4.467202 5.194775 2.424218 1.482024 1.543252 2.904597 0.000000 4.150211 5.201063 4.477722 2.425608 1.481932 2.904988 1.543351 2.447171 0.000000 6.092037 6.754573 6.758805 4.227325 1.475590 3.812902 3.813452 2.461593 2.461262 0.000000 1.894723 2.838830 2.834676 3.065288 5.295753 3.531905 3.496396 4.985378 4.960379 6.767607 0.000000 2.844333 4.087583 3.096059 3.846566 5.814569 4.533883 3.755807 5.832861 5.257216 7.242666 1.404982 0.000000 2.846688 3.112559 4.091404 3.832091 5.779576 3.768707 4.469809 5.263317 5.779954 7.210265 1.405100 2.471683 0.000000 4.158236 5.218134 4.489396 5.069965 6.713969 5.520795 4.889548 6.799339 6.302218 8.092934 2.413152 1.412228 2.835112 0.000000 4.159729 4.503928 5.218300 5.058762 6.683431 4.918429 5.450869 6.322469 6.739275 8.063655 2.413035 2.834788 1.412243 2.444704 0.000000 4.699513 5.407724 5.400400 5.595336 7.121163 5.701340 5.646554 7.031451 6.986192 8.485419 2.804805 2.467963 2.468212 1.420739 1.420834 0.000000 6.216954 6.871487 6.863999 7.060222 8.358074 7.076380 7.018459 8.340800 8.290509 9.651734 4.322343 3.857295 3.857155 2.553622 2.553233 1.517806 0.000000 2.883091 2.578492 4.330109 2.113257 3.437620 1.103089 3.413356 2.187754 3.887152 4.636624 3.747189 4.961682 3.750671 5.947933 4.993862 5.980869 7.362990 0.000000 3.155569 3.596553 4.526330 2.169347 2.747195 1.113545 2.749838 2.176745 3.314039 4.079689 3.228272 4.152333 3.243679 4.909279 4.177193 4.937034 6.218767 1.816274 0.000000 3.151006 4.506278 3.634127 2.168663 2.751373 2.750637 1.113433 3.317240 2.177524 4.083894 3.184938 3.249632 4.057688 4.158343 4.809052 4.869095 6.148445 3.751146 2.555430 0.000000 2.881388 4.342162 2.603706 2.113355 3.437466 3.413502 1.103249 3.885257 2.186818 4.635753 3.692771 3.694997 4.892182 4.920805 5.863340 5.894840 7.271157 4.216456 3.751860 1.816323 0.000000 4.964919 5.077105 6.159910 3.389621 2.115800 2.171559 3.892840 1.106051 3.397414 2.660268 5.595882 6.511010 5.621020 7.339331 6.571053 7.382051 8.596603 2.544623 2.471363 4.111469 4.924714 0.000000 4.357709 4.500067 5.247632 2.687894 2.166211 2.174049 3.337293 1.118064 2.756571 2.804690 5.544830 6.438645 5.912062 7.532443 7.092165 7.838000 9.211124 2.466574 3.092017 4.024130 4.122309 1.802808 0.000000 4.360284 5.272825 4.495025 2.691888 2.166472 3.341218 2.173891 2.758203 1.118171 2.803442 5.523252 5.891480 6.405506 7.060847 7.490076 7.796733 9.164445 4.129124 4.024490 3.092177 2.463095 3.768180 2.596058 0.000000 4.963455 6.163603 5.097146 3.390356 2.115787 3.891840 2.171257 3.397452 1.106077 2.660963 5.555415 5.600618 6.434338 6.527641 7.247530 7.305133 8.509780 4.925168 4.105655 2.470153 2.544678 4.216778 3.767551 1.802643 0.000000 6.643178 7.495911 7.155001 4.825288 2.119712 4.592643 4.084079 3.411313 2.695054 1.104746 7.175743 7.452265 7.705333 8.222503 8.449427 8.702620 9.791448 5.521267 4.720659 4.214486 4.790755 3.657370 3.816605 3.149467 2.417862 0.000000 6.402969 6.963226 6.955462 4.530430 2.177307 4.251783 4.250849 2.806772 2.805635 1.118930 7.343188 7.873376 7.854027 8.842381 8.824789 9.294886 10.532732 4.936701 4.756956 4.759385 4.933099 3.091727 2.690132 2.687710 3.091868 1.799225 0.000000 6.643120 7.141710 7.500435 4.824599 2.119685 4.082670 4.593639 2.694738 3.411075 1.104729 7.188671 7.759162 7.430434 8.507415 8.211374 8.729882 9.823411 4.789900 4.210323 4.726372 5.521050 2.416475 3.150389 3.815414 3.658166 1.787281 1.799310 0.000000 2.946021 4.400795 2.626126 3.855930 5.834796 4.839655 3.525128 6.003921 5.017170 7.217706 2.173491 1.095070 3.454055 2.196668 3.929212 3.468678 4.748085 5.355544 4.636561 3.181568 3.157212 6.814659 6.503411 5.548246 5.260918 7.347547 7.764833 7.869763 0.000000 2.951373 2.653564 4.412862 3.832155 5.774913 3.503404 4.770488 4.996112 5.943508 7.161976 2.174404 3.454559 1.095065 3.929527 2.196069 3.468486 4.747120 3.187181 3.114715 4.528432 5.295446 5.242846 5.557658 6.473588 6.732202 7.794041 7.731882 7.292614 4.342413 0.000000 5.015077 6.189257 5.076533 5.857216 7.347584 6.413110 5.457369 7.601025 6.821941 8.668309 3.408866 2.170753 3.931283 1.096202 3.438937 2.180275 2.756819 6.925392 5.806244 4.687536 5.354196 8.177314 8.338828 7.592335 6.889902 8.673350 9.433357 9.134817 2.527007 5.025571 0.000000 5.017482 5.095707 6.192931 5.840121 7.297978 5.472748 6.332625 6.830327 7.528115 8.619705 3.408858 3.930989 2.170808 3.438848 1.096228 2.180224 2.755891 5.422673 4.678454 5.687391 6.836511 6.918924 7.621808 8.291453 8.068450 9.052766 9.404098 8.639835 5.025293 2.526122 4.345842 0.000000 6.711501 7.218322 7.553700 7.411333 8.492519 7.205581 7.443208 8.413878 8.614027 9.725846 4.845505 4.617901 4.113319 3.429278 2.720428 2.180807 1.103798 7.445407 6.263752 6.542610 7.836671 8.527563 9.336378 9.529485 8.862674 9.898743 10.649149 9.773108 5.582883 4.839530 3.753026 2.516743 0.000000 6.711521 7.561663 7.202840 7.420229 8.516606 7.522163 7.156903 8.686955 8.374223 9.750823 4.846209 4.112384 4.619993 2.718815 3.431405 2.181169 1.103778 7.944754 6.645809 6.213419 7.350651 8.980033 9.589931 9.291631 8.449988 9.765801 10.666454 9.964194 4.838591 5.584982 2.513331 3.755735 1.787940 0.000000 6.670612 7.216889 7.218461 7.736507 9.266049 7.828957 7.783071 9.171937 9.131754 10.602277 4.812142 4.343425 4.339343 3.078504 3.072913 2.172102 1.107298 8.019570 7.043217 6.987985 7.946380 9.459309 9.983177 9.945764 9.389516 10.774969 11.442732 10.800629 5.185154 5.178187 3.186098 3.176267 1.780291 1.780392 0.000000 0.6490365 0.2398929 0.2132467 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 9064 LenP2D= 28763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 208 208 208 208 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.23542271482 -1124.21958074920 0.015841965623 -1124.64033728191 -0.420756532705 -1124.71437309511 -0.074035813207 -1124.80141104118 -0.087037946069 -1124.80579502298 -0.004383981802 -1124.80619447182 -0.000399448835 -1124.80622630736 -0.000031835537 -1124.80622852293 -0.000002215570 -1124.80633328875 -0.000104765822 -1124.80633358775 -0.000000298997 -1124.80633353980 0.000000047945 -1124.80633361278 -0.000000072981 -1124.80633361683 -0.000000004052 -1124.80633361712 -0.000000000285 -1124.80633361717 -0.000000000048 -1124.80633361720 -0.000000000033 -1124.80633362 17 1.121669808750e+03 -5.482944240462e+03 1.814258036129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.53908222e-01 -2.28946850e+00 -1.09107738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006846831 -0.109213853 -0.004993303 -0.002053250 0.080291041 0.160040665 -0.006354664 0.094483811 -0.151830515 -0.045553663 -0.035218512 -0.001029394 -0.013002464 0.011653547 0.000766440 0.002186850 0.006297381 0.009276871 0.001936388 0.007114750 -0.008733284 0.006734872 -0.006859811 -0.004216855 0.006806910 -0.007411830 0.003453598 0.012419669 -0.011299651 -0.000663314 0.047064436 -0.032076293 -0.002114496 -0.007957010 0.004935362 -0.016489565 -0.007459824 0.003352732 0.017103277 0.000411439 -0.000247870 0.000432222 0.000386345 -0.000207798 -0.000489479 0.003658727 -0.005605080 -0.000324627 0.011167107 -0.008113066 -0.000517169 -0.000863032 -0.002618975 -0.006150889 -0.001070629 -0.000277781 -0.001631880 -0.001113764 -0.000462809 0.001651266 -0.000687907 -0.003191432 0.005913075 0.001748069 0.000794464 -0.002268119 -0.001457790 0.002868771 -0.002673485 -0.001317329 0.002706690 0.002857122 0.001815476 0.000582426 0.002287266 -0.000511033 -0.000291934 -0.002362998 -0.004750492 0.009232135 0.000480856 -0.000465611 -0.000508800 0.002320799 -0.000765362 0.001528450 0.000764156 -0.000826872 0.001574280 -0.000612585 0.001853524 -0.001540396 -0.004112642 0.001971209 -0.001918462 0.003907450 -0.000405411 -0.001055553 0.003574551 -0.000469887 -0.000745129 -0.003646623 0.003771803 0.001449195 0.000031606 0.160040665 0.028459617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1124.87422161325 -1124.87431173368 -0.000090120428 -1124.87425421524 0.000057518434 -1124.87432356611 -0.000069350865 -1124.87432637957 -0.000002813459 -1124.87450714159 -0.000180762026 -1124.87450736091 -0.000000219312 -1124.87450716391 0.000000196996 -1124.87450742189 -0.000000257978 -1124.87450745412 -0.000000032227 -1124.87450745605 -0.000000001939 -1124.87450745613 -0.000000000078 -1124.87450745617 -0.000000000041 -1124.87450745619 -0.000000000013 -1124.87450746 14 1.120220647033e+03 -5.398023473302e+03 1.773047304089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 0.74105 1.22734 0.97827 1.00462 1.13758 0.59918 1.79654 1.79757 1.79637 0.20995 0.20941 0.20759 0.68779 0.70208 0.70872 0.49542 0.47227 0.24049 1.13286 0.85890 0.97949 1.01651 1.24081 1.15487 0.86730 0.49930 0.46428 0.32173 1.13286 0.85890 0.97951 1.01626 1.24135 1.12288 0.89899 0.49934 0.44613 0.33963 1.15979 0.83043 0.85113 0.87066 0.92597 1.05025 0.92080 0.33802 0.28176 0.06037 1.15940 0.83092 0.83360 0.72780 1.04508 1.07167 0.89463 0.23101 0.23624 0.04287 1.17431 0.81416 0.73356 0.64013 0.89641 0.89761 0.84425 0.12129 0.14094 0.11081 1.17431 0.81416 0.73351 0.64012 0.89712 0.90839 0.83281 0.12173 0.14971 0.10137 1.17434 0.81418 0.73227 0.62891 0.87913 0.90637 0.84149 0.09524 0.17944 0.10868 1.17434 0.81418 0.73220 0.62908 0.87905 0.89890 0.84906 0.09564 0.17229 0.11576 1.17429 0.81434 0.73485 0.68366 0.81674 0.90886 0.95100 0.11360 0.18794 0.22679 1.17445 0.81392 0.74724 0.59292 0.80056 0.82260 0.94575 0.10239 0.12400 -0.03802 1.17439 0.81404 0.75589 0.53673 0.85326 0.82195 0.93728 0.08470 0.13964 0.11396 1.17439 0.81403 0.75581 0.53677 0.85266 0.81675 0.94308 0.08262 0.12153 0.13452 1.17440 0.81405 0.75264 0.55890 0.85358 0.82168 0.93340 0.14189 0.18058 0.14585 1.17440 0.81405 0.75265 0.55894 0.85372 0.82410 0.93087 0.14311 0.19563 0.12761 1.17446 0.81405 0.76265 0.38721 0.84055 0.80326 0.91549 0.01553 0.06404 -0.22673 1.17419 0.81433 0.72350 0.73297 0.89215 0.90380 0.93863 0.17464 0.19619 0.24901 0.50880 0.23671 0.51019 0.27650 0.51006 0.27570 0.50908 0.23842 0.51410 0.27081 0.50847 0.28459 0.50846 0.28472 0.51410 0.27086 0.51283 0.26310 0.50882 0.29682 0.51282 0.26309 0.50730 0.20901 0.50759 0.21039 0.51440 0.24211 0.51440 0.24225 0.50936 0.26092 0.50940 0.26092 0.50536 0.24992 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.987760 -0.536036 -0.535851 -0.289177 -0.073227 -0.373468 -0.373220 -0.360050 -0.360509 -0.612061 -0.085817 -0.231841 -0.232159 -0.376950 -0.375083 0.449500 -0.799418 0.254489 0.213302 0.214239 0.252504 0.215091 0.206947 0.206822 0.215044 0.224076 0.194358 0.224085 0.283688 0.282018 0.243481 0.243356 0.229713 0.229679 0.244716 0.00000 3.75452162e-01 -2.66826253e+00 -1.35944573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9543 -6.7820 -0.3455 6.8576 -86.4313 -129.0042 -104.8167 -3.2120 -0.6026 -1.1536 20.3194 -22.2534 1.9340 -3.2120 -0.6026 -1.1536 29.6149 -62.3577 -8.2863 14.7413 -50.3728 -3.7068 9.6348 -28.2306 -2.1467 -0.1594 -4729.3234 -1563.7647 -767.8232 -46.5412 29.9605 11.7379 -17.7572 34.5869 -25.5979 -1041.5003 -920.5856 -410.1283 -6.0777 13.2020 1.4322 0 -1124.8745075 5.639E-9 1.393E-4 15.1069965,-16.5448949,1.4378984,-2.3880222,-0.4480362,-0.8577065 C01 [X(C12H18N2O2S1)] 0.3754522 -2.6682625 -0.1359446 @ -0.000048620 0.000699661 0.000030484 0.000001251 -0.000095562 -0.000218031 0.000011997 -0.000110899 0.000198106 -0.000187739 -0.000615752 -0.000025912 0.000161631 -0.000054932 -0.000007962 0.000129322 0.000263827 -0.000339523 0.000114504 0.000249945 0.000356680 -0.000202785 0.000001587 0.000045708 -0.000208470 0.000003071 -0.000040218 -0.000015754 0.000103070 -0.000003030 0.000433105 -0.000422223 -0.000018547 -0.000144152 0.000093085 0.000079714 -0.000116038 0.000114182 -0.000054298 0.000073414 -0.000079526 -0.000000013 0.000071913 -0.000062633 -0.000011824 -0.000073843 0.000065836 0.000005402 -0.000017720 0.000005597 0.000002234 -0.000002907 -0.000013210 0.000056054 0.000009255 -0.000021366 0.000048808 0.000017526 -0.000030742 -0.000055522 -0.000001394 -0.000019994 -0.000058051 -0.000010127 0.000004253 -0.000011790 0.000015959 0.000003287 0.000032337 0.000013451 0.000001871 -0.000028208 -0.000007519 -0.000001065 0.000009418 -0.000010007 -0.000002432 0.000014146 0.000004011 -0.000048454 -0.000002034 -0.000006487 0.000002681 -0.000012967 0.000022684 -0.000019131 0.000000260 0.000014750 -0.000008739 -0.000009860 -0.000004128 0.000003921 0.000025113 -0.000004010 0.000012110 -0.000019696 -0.000004717 -0.000002184 -0.000029234 -0.000001795 -0.000000405 0.000034348 -0.000026561 -0.000018734 0.000007907 236.2055999999999 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000269717 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9527.inp" -scrdir="/scratch/" chk=000269717-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 000269717 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000742 0.000142 0.066299 0.029192 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.369773e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.8809650999 214 492 214 68 68 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 35 35 35 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 0 236.2055999999999 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627555 0.000000 1.627227 2.867702 0.000000 1.878988 2.785202 2.784726 0.000000 4.660652 5.403415 5.411817 2.826644 0.000000 2.810570 3.121077 4.112202 1.484876 2.479947 0.000000 2.808636 4.111018 3.143287 1.484896 2.480753 2.474714 0.000000 4.150275 4.467202 5.194776 2.424218 1.482024 1.543251 2.904598 0.000000 4.150211 5.201063 4.477722 2.425608 1.481933 2.904988 1.543351 2.447171 0.000000 6.092037 6.754573 6.758805 4.227325 1.475590 3.812902 3.813453 2.461593 2.461263 0.000000 1.894723 2.838829 2.834676 3.065288 5.295752 3.531905 3.496396 4.985377 4.960380 6.767607 0.000000 2.844333 4.087582 3.096058 3.846566 5.814569 4.533884 3.755807 5.832861 5.257216 7.242666 1.404982 0.000000 2.846688 3.112559 4.091404 3.832092 5.779576 3.768707 4.469809 5.263317 5.779955 7.210266 1.405100 2.471683 0.000000 4.158237 5.218133 4.489396 5.069966 6.713970 5.520796 4.889549 6.799339 6.302219 8.092934 2.413152 1.412229 2.835111 0.000000 4.159729 4.503927 5.218300 5.058762 6.683431 4.918430 5.450868 6.322469 6.739276 8.063654 2.413035 2.834788 1.412243 2.444703 0.000000 4.699513 5.407723 5.400400 5.595336 7.121162 5.701340 5.646554 7.031451 6.986193 8.485419 2.804805 2.467964 2.468212 1.420739 1.420834 0.000000 6.216955 6.871487 6.863999 7.060222 8.358074 7.076380 7.018459 8.340800 8.290509 9.651734 4.322344 3.857295 3.857155 2.553622 2.553233 1.517806 0.000000 2.883091 2.578492 4.330110 2.113257 3.437619 1.103088 3.413356 2.187753 3.887152 4.636624 3.747189 4.961682 3.750671 5.947933 4.993863 5.980869 7.362990 0.000000 3.155569 3.596553 4.526331 2.169348 2.747194 1.113545 2.749839 2.176745 3.314040 4.079689 3.228272 4.152333 3.243680 4.909280 4.177193 4.937034 6.218767 1.816274 0.000000 3.151006 4.506278 3.634127 2.168664 2.751373 2.750638 1.113433 3.317241 2.177525 4.083895 3.184938 3.249632 4.057688 4.158343 4.809051 4.869094 6.148445 3.751147 2.555431 0.000000 2.881387 4.342162 2.603706 2.113356 3.437466 3.413503 1.103250 3.885258 2.186819 4.635754 3.692770 3.694996 4.892182 4.920805 5.863340 5.894839 7.271157 4.216456 3.751861 1.816324 0.000000 4.964919 5.077105 6.159910 3.389621 2.115800 2.171559 3.892840 1.106051 3.397415 2.660268 5.595882 6.511010 5.621020 7.339331 6.571052 7.382050 8.596602 2.544623 2.471362 4.111469 4.924715 0.000000 4.357709 4.500067 5.247632 2.687894 2.166211 2.174049 3.337294 1.118065 2.756571 2.804690 5.544830 6.438645 5.912062 7.532443 7.092165 7.838000 9.211124 2.466574 3.092017 4.024131 4.122310 1.802809 0.000000 4.360284 5.272825 4.495026 2.691887 2.166472 3.341218 2.173891 2.758203 1.118170 2.803442 5.523252 5.891479 6.405506 7.060847 7.490076 7.796733 9.164445 4.129123 4.024490 3.092177 2.463095 3.768179 2.596058 0.000000 4.963455 6.163603 5.097147 3.390356 2.115787 3.891840 2.171257 3.397453 1.106078 2.660963 5.555416 5.600618 6.434339 6.527641 7.247531 7.305133 8.509780 4.925168 4.105655 2.470154 2.544679 4.216778 3.767552 1.802643 0.000000 6.643178 7.495911 7.155001 4.825288 2.119713 4.592643 4.084079 3.411314 2.695054 1.104746 7.175743 7.452266 7.705334 8.222504 8.449427 8.702620 9.791448 5.521268 4.720659 4.214487 4.790755 3.657371 3.816606 3.149468 2.417862 0.000000 6.402969 6.963227 6.955463 4.530430 2.177308 4.251783 4.250849 2.806773 2.805635 1.118931 7.343188 7.873376 7.854027 8.842381 8.824789 9.294886 10.532732 4.936701 4.756956 4.759385 4.933099 3.091727 2.690133 2.687710 3.091868 1.799225 0.000000 6.643121 7.141710 7.500436 4.824600 2.119685 4.082670 4.593639 2.694739 3.411075 1.104729 7.188671 7.759163 7.430435 8.507416 8.211374 8.729882 9.823411 4.789900 4.210323 4.726372 5.521051 2.416475 3.150390 3.815414 3.658166 1.787281 1.799310 0.000000 2.946021 4.400794 2.626126 3.855930 5.834796 4.839656 3.525128 6.003921 5.017170 7.217707 2.173491 1.095070 3.454056 2.196668 3.929212 3.468678 4.748086 5.355544 4.636562 3.181568 3.157211 6.814659 6.503411 5.548246 5.260919 7.347547 7.764833 7.869763 0.000000 2.951374 2.653564 4.412862 3.832155 5.774912 3.503404 4.770488 4.996111 5.943508 7.161975 2.174404 3.454560 1.095066 3.929527 2.196069 3.468486 4.747120 3.187181 3.114714 4.528432 5.295447 5.242845 5.557658 6.473588 6.732202 7.794041 7.731882 7.292614 4.342413 0.000000 5.015077 6.189256 5.076533 5.857216 7.347584 6.413110 5.457369 7.601025 6.821941 8.668308 3.408866 2.170753 3.931282 1.096202 3.438936 2.180275 2.756819 6.925392 5.806244 4.687535 5.354195 8.177313 8.338828 7.592335 6.889902 8.673350 9.433356 9.134817 2.527007 5.025571 0.000000 5.017483 5.095707 6.192931 5.840122 7.297978 5.472748 6.332625 6.830327 7.528116 8.619705 3.408858 3.930989 2.170808 3.438848 1.096228 2.180224 2.755891 5.422673 4.678454 5.687391 6.836511 6.918924 7.621808 8.291452 8.068451 9.052767 9.404099 8.639835 5.025293 2.526122 4.345842 0.000000 6.711502 7.218322 7.553701 7.411333 8.492518 7.205581 7.443208 8.413877 8.614028 9.725846 4.845505 4.617902 4.113318 3.429278 2.720428 2.180808 1.103798 7.445407 6.263752 6.542610 7.836671 8.527563 9.336379 9.529485 8.862674 9.898743 10.649149 9.773108 5.582884 4.839530 3.753026 2.516743 0.000000 6.711522 7.561663 7.202841 7.420230 8.516606 7.522164 7.156903 8.686955 8.374224 9.750824 4.846210 4.112385 4.619994 2.718816 3.431405 2.181170 1.103777 7.944755 6.645810 6.213419 7.350652 8.980033 9.589931 9.291632 8.449989 9.765802 10.666454 9.964194 4.838592 5.584983 2.513331 3.755735 1.787940 0.000000 6.670613 7.216889 7.218461 7.736508 9.266049 7.828958 7.783071 9.171937 9.131754 10.602277 4.812142 4.343426 4.339343 3.078504 3.072913 2.172102 1.107299 8.019570 7.043218 6.987984 7.946380 9.459309 9.983177 9.945764 9.389516 10.774970 11.442732 10.800630 5.185154 5.178187 3.186098 3.176268 1.780292 1.780392 0.000000 C12H18N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:17,10,14,15,12,13,8,9,6,7,16,11,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,15.1,16.1/rA:35SO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s11;s12;s13;s14s15;s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6490364 0.2398929 0.2132467 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= 10153 NPrTT= 50496 LenC2= 9064 LenP2D= 28763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.43D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1124.25227561863 -1123.83916430013 0.413111318503 -1124.46966303279 -0.630498732668 -1124.40968541627 0.059977616523 -1124.82126865913 -0.411583242855 -1124.86131316309 -0.040044503965 -1124.87271419706 -0.011401033966 -1124.87398852218 -0.001274325125 -1124.87427109567 -0.000282573486 -1124.87437960475 -0.000108509080 -1124.87438367193 -0.000004067180 -1124.87448526203 -0.000101590097 -1124.87448533770 -0.000000075676 -1124.87448549903 -0.000000161331 -1124.87448569182 -0.000000192787 -1124.87448575316 -0.000000061343 -1124.87448575707 -0.000000003912 -1124.87448575775 -0.000000000673 -1124.87448575783 -0.000000000079 -1124.87448575785 -0.000000000022 -1124.87448576 20 1.120220811880e+03 -5.398023684320e+03 1.773047421582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605951. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 3.47D+02 8.23D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 2.20D+02 4.39D+00. 105 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 5.94D-01 1.24D-01. 105 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 4.92D-04 2.49D-03. 67 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 6.20D-08 2.55D-05. 7 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 6.21D-12 2.85D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 1.40D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.119 15.708 150.557 -0.534 0.194 163.514 337.942 38.046 286.213 -1.649 0.836 385.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2288.700S 2018-02-27T11:25:01.000+01:00 -88.29094 -18.75875 -18.75859 -14.03306 -13.99853 -9.95644 -9.94240 -9.93596 -9.93567 -9.93499 -9.93468 -9.93053 -9.93042 -9.92911 -9.92905 -9.91784 -9.90961 -7.88211 -5.90209 -5.89979 -5.89961 -0.96823 -0.87532 -0.86922 -0.82472 -0.80814 -0.73217 -0.70548 -0.70234 -0.67365 -0.64979 -0.61097 -0.59148 -0.57552 -0.57197 -0.54069 -0.50877 -0.48906 -0.46184 -0.44263 -0.42791 -0.42581 -0.42291 -0.42220 -0.41184 -0.40743 -0.40111 -0.39156 -0.38825 -0.38525 -0.36746 -0.35834 -0.34889 -0.33934 -0.33722 -0.33501 -0.32379 -0.32182 -0.31812 -0.30837 -0.25366 -0.25240 -0.24777 -0.23496 -0.23343 -0.23187 -0.20576 -0.17251 -0.08169 -0.07415 -0.06354 -0.01425 0.00457 0.01996 0.07162 0.07265 0.07915 0.08495 0.08940 0.09751 0.09998 0.11626 0.12025 0.12099 0.12899 0.13656 0.14199 0.14598 0.14691 0.14826 0.15572 0.16269 0.16786 0.17024 0.18117 0.18444 0.18548 0.19669 0.20262 0.20395 0.20474 0.22264 0.22394 0.23327 0.23696 0.24975 0.26457 0.27057 0.29011 0.29948 0.30802 0.31067 0.32399 0.32980 0.33097 0.33905 0.34131 0.34168 0.35329 0.35887 0.36292 0.37094 0.37531 0.38356 0.38730 0.39549 0.40157 0.40929 0.41688 0.43134 0.44108 0.46884 0.47341 0.47930 0.48786 0.49803 0.50423 0.53325 0.56583 0.59056 0.59513 0.60268 0.61103 0.61830 0.64003 0.64297 0.68388 0.70223 0.71246 0.71571 0.72168 0.77150 0.77859 0.78522 0.81453 0.83213 0.84539 0.86977 0.88432 0.89591 0.89937 0.91463 0.91862 0.95082 0.95630 0.96306 0.97490 0.99356 1.00442 1.01406 1.02785 1.03094 1.04961 1.06065 1.07125 1.07938 1.14013 1.14559 1.14720 1.16087 1.19548 1.19779 1.21370 1.22462 1.24177 1.25588 1.34356 1.38858 1.44414 1.46596 1.50882 1.51007 1.56665 5.08265 5.11864 5.17005 7.42665 22.27401 22.47924 22.51310 22.55193 22.55804 22.57367 22.59459 22.61727 22.63518 22.66683 22.68554 22.75957 31.47806 31.51820 41.45253 41.45546 191.67227 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 S O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.987694 -0.536039 -0.535841 -0.289189 -0.073237 -0.373488 -0.373134 -0.360034 -0.360490 -0.612052 -0.085727 -0.231865 -0.232170 -0.376947 -0.375059 0.449473 -0.799399 0.254496 0.213287 0.214227 0.252483 0.215089 0.206957 0.206803 0.215039 0.224068 0.194354 0.224086 0.283682 0.282010 0.243483 0.243348 0.229707 0.229676 0.244709 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 S O O N N C C C C C C C C C C C C 0.987694 -0.536039 -0.535841 -0.289189 -0.073237 0.094295 0.093576 0.062012 0.061352 0.030456 -0.085727 0.051817 0.049840 -0.133463 -0.131711 0.449473 -0.095307 0.00000 -3.93338219e-01 -2.66911322e+00 -1.06450552e-02 2.23119149e+02 1.57075065e+01 1.50556734e+02 -5.33590051e-01 1.93723876e-01 1.63513661e+02 -24.5061 -6.7558 -0.0016 -0.0013 -0.0004 6.5989 8.1689 27.5291 42.5005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.4573 27.3575 42.0825 54.3766 79.4087 119.7719 120.8651 148.7348 174.3900 220.1784 224.1395 225.4603 243.4949 279.8674 284.2644 314.1348 326.4438 359.2470 386.8222 397.1613 406.9977 418.0870 433.5875 478.9134 488.1429 523.9492 579.7472 622.1711 634.4218 709.4014 753.1582 775.8891 806.4439 826.9258 841.6098 851.3643 857.9257 918.0813 954.7794 962.4121 980.5639 991.8606 994.2172 998.1256 1032.0754 1049.1117 1050.2567 1052.9426 1067.3855 1083.7759 1116.3371 1119.3816 1132.2195 1143.7991 1183.9233 1191.2758 1217.8561 1218.4498 1273.8625 1278.3705 1291.8952 1295.5665 1322.6327 1346.3657 1349.2859 1369.1474 1379.2790 1390.5543 1400.2141 1430.8406 1454.6258 1458.1606 1461.3092 1469.0610 1471.4760 1471.8751 1473.9258 1476.8498 1482.5832 1591.6042 1595.1929 2864.8632 2878.5229 2888.5476 2928.7380 2930.5463 2980.7078 3021.1685 3031.4530 3035.2344 3063.1557 3073.3046 3075.7617 3078.7051 3092.5129 3132.8709 3134.3773 3158.0473 3161.1941 1.0131 4.5230 3.4707 3.0785 4.0713 6.8020 3.7997 6.0287 4.5495 1.1466 8.0765 4.6805 2.9351 2.8408 4.1801 2.9773 2.6655 2.6593 3.0521 4.6015 2.9259 3.0850 10.4484 3.0071 3.6385 4.3757 5.6540 6.9595 2.3345 3.3524 3.1430 4.9493 9.0096 1.4085 4.1466 1.2443 1.4732 2.2487 6.5644 1.2958 1.4019 1.4231 5.1589 2.4706 2.2268 1.6282 2.4008 1.5644 1.7733 1.5543 2.2234 1.7664 1.7011 2.6111 1.1462 1.0720 2.9639 2.4135 1.3087 1.7211 1.4142 1.2666 1.2497 1.3285 1.2749 1.3800 5.9346 3.0535 1.2184 1.1633 1.0774 1.0788 1.0611 1.1355 1.0991 2.1254 1.0584 1.1131 1.0528 6.8753 5.9979 1.0573 1.0701 1.0671 1.0671 1.0653 1.0390 1.0740 1.0898 1.0920 1.0947 1.0932 1.0947 1.1010 1.1001 1.0889 1.0891 1.0952 1.0967 0.0004 0.0020 0.0036 0.0054 0.0151 0.0575 0.0327 0.0786 0.0815 0.0327 0.2391 0.1402 0.1025 0.1311 0.1990 0.1731 0.1674 0.2022 0.2691 0.4276 0.2856 0.3177 1.1573 0.4064 0.5108 0.7077 1.1197 1.5873 0.5536 0.9940 1.0504 1.7555 3.4523 0.5675 1.7305 0.5314 0.6388 1.1167 3.5257 0.7071 0.7942 0.8249 3.0045 1.4502 1.3975 1.0559 1.5603 1.0219 1.1903 1.0756 1.6325 1.3041 1.2848 2.0127 0.9466 0.8963 2.5900 2.1112 1.2513 1.6572 1.3907 1.2526 1.2880 1.4189 1.3675 1.5242 6.6519 3.4788 1.4074 1.4032 1.3432 1.3515 1.3351 1.4439 1.4021 2.7130 1.3547 1.4304 1.3635 10.2615 8.9924 5.1129 5.2241 5.2458 5.3930 5.3905 5.4388 5.7757 5.9004 5.9275 6.0520 6.0834 6.1019 6.1487 6.1987 6.2970 6.3043 6.4355 6.4571 0.6630 0.8966 0.0049 0.1805 2.2692 2.7551 2.2587 0.0309 1.1428 0.0262 5.2428 3.2180 0.3988 0.3636 6.3506 9.6282 1.5343 0.0756 8.3069 0.1029 0.0112 8.1648 96.2053 0.0373 10.4668 83.3929 28.7348 0.2437 9.9317 1.5731 7.6367 3.2311 93.2096 24.8976 46.8737 0.1891 0.1352 5.8735 62.1194 0.2346 1.1843 3.0938 4.1918 14.5584 16.5761 30.3390 18.1187 4.9222 4.3290 21.9533 24.0443 0.0421 2.8944 22.1439 8.5687 0.3579 6.8894 6.3449 11.4811 35.7926 22.3127 3.7904 0.5608 0.3926 2.8296 20.3049 0.0034 9.8534 15.3024 2.7525 0.0722 2.6501 32.3388 55.5442 17.0404 5.9139 13.5046 5.5191 10.3743 0.0178 9.9144 87.5195 56.6347 164.3521 9.5357 87.0320 25.0970 42.5325 39.0328 32.3111 18.0984 7.7054 9.2884 30.6846 14.8149 13.5284 7.8892 1.7973 10.1274 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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