Gaussian 09 GINC-KIMIK2067 CBGUSER 000115059 EM64L-G09RevD.01 29-Aug-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 240.26379999999983 0 1 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16423.inp" -scrdir="/scratch/" chk=000115059.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115059 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 32 32 14 14 14 14 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 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 2 15 16 7 11 29 8 12 30 13 39 40 14 41 42 9 17 18 10 19 20 13 21 22 14 23 24 15 25 26 16 27 28 31 32 33 34 35 36 37 38 2.0552 1.8163 1.8092 1.4579 1.4561 1.0197 1.4555 1.4599 1.0196 1.4588 1.0193 1.0192 1.4588 1.0192 1.0192 1.5303 1.0971 1.097 1.5302 1.0972 1.0969 1.5298 1.0982 1.0983 1.5298 1.0983 1.0982 1.5235 1.0973 1.0966 1.5236 1.0973 1.0966 1.095 1.0954 1.095 1.0953 1.096 1.0957 1.096 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 2 1 7 7 11 8 8 12 13 13 39 14 14 41 3 3 3 9 9 17 4 4 4 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 3 3 3 15 15 25 4 4 4 16 16 27 5 5 5 9 9 31 6 6 6 10 10 33 1 1 1 11 11 35 2 2 2 12 12 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 29 29 12 30 30 39 40 40 41 42 42 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 101.5318 101.7554 110.9173 109.6336 109.919 110.8405 109.6925 109.8216 109.6857 109.3359 106.2706 109.6859 109.335 106.2644 111.9767 109.9784 109.7827 108.8246 108.6095 107.5542 111.9781 110.035 109.8212 108.7781 108.5847 107.5261 112.9616 109.1195 109.1658 109.3995 109.2792 106.7228 112.9643 109.161 109.1222 109.2713 109.4024 106.7273 109.8559 109.5587 109.4393 109.6839 110.2727 108.0015 109.8469 109.478 109.3637 109.7409 110.3268 108.0552 110.1822 109.1065 109.4776 110.0401 110.179 107.8115 110.1827 109.104 109.4777 110.0379 110.179 107.8157 110.3477 107.3203 110.1246 109.7658 112.118 106.9958 110.3375 107.4367 110.2301 109.6981 112.0404 106.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 15 2 2 2 1 1 1 11 11 11 29 29 29 7 7 7 29 29 29 12 12 12 30 30 30 8 8 8 30 30 30 39 39 39 40 40 40 41 41 41 42 42 42 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 2 15 15 15 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 11 35 36 12 37 38 9 17 18 9 17 18 15 25 26 15 25 26 10 19 20 10 19 20 16 27 28 16 27 28 9 31 32 9 31 32 10 33 34 10 33 34 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 -90.0022 -79.9959 160.4354 44.3079 -80.0011 160.4475 44.2704 -179.5523 59.3201 -58.8316 58.8741 -62.2535 179.5948 -178.4861 60.9602 -57.2806 -57.08 -177.6337 64.1255 -179.7395 59.1519 -59.0229 58.8199 -62.2887 179.5365 -178.4814 60.9509 -57.2627 -57.1167 -177.6845 64.102 -60.7839 178.3048 60.5372 -176.9449 62.1438 -55.6238 -60.7923 178.3003 60.529 -176.9454 62.1473 -55.6241 -179.2327 58.8516 -57.4376 -57.441 -179.3568 64.3541 59.3684 -62.5474 -178.8365 -179.2307 -57.4471 58.8462 -57.3987 64.3849 -179.3218 59.3381 -178.8784 -62.5851 -179.3144 -58.9637 59.7836 -57.5562 62.7945 -178.4582 58.9543 179.305 -61.9477 -179.3114 -58.9648 59.7863 58.9672 179.3137 -61.9352 -57.5458 62.8007 -178.4482 -179.9782 -61.9002 56.8715 -59.5001 58.5778 177.3496 59.3181 177.3961 -63.8322 -179.9761 -61.803 56.7998 -59.5674 58.6057 177.2085 59.3854 177.5585 -63.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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 42 42 42 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= 12246 NPrTT= 58382 LenC2= 8768 LenP2D= 26138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.71D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00129 0.00154 0.00215 0.00302 0.00342 0.00364 0.00447 0.00456 0.00560 0.00677 0.00779 0.00887 0.00909 0.01764 0.02030 0.02389 0.02456 0.03028 0.03346 0.03506 0.03898 0.04313 0.04345 0.04414 0.04556 0.04667 0.04756 0.04848 0.04971 0.05150 0.05340 0.05548 0.05557 0.05571 0.05620 0.05652 0.05681 0.05733 0.08304 0.08326 0.08784 0.08954 0.09020 0.09097 0.09143 0.09206 0.10304 0.11559 0.11772 0.11789 0.11977 0.12181 0.12316 0.12504 0.12581 0.12650 0.12716 0.12727 0.13153 0.13876 0.14206 0.15716 0.15770 0.15997 0.16014 0.17658 0.20292 0.21025 0.21686 0.21888 0.21900 0.21908 0.21947 0.22083 0.22519 0.22625 0.23155 0.24539 0.25042 0.25204 0.25409 0.29017 0.29243 0.29411 0.29458 0.30014 0.30071 0.33032 0.33675 0.33852 0.33871 0.33880 0.33920 0.33993 0.33997 0.34017 0.34030 0.34051 0.34096 0.34127 0.34132 0.34199 0.34220 0.34228 0.34241 0.34339 0.34352 0.36389 0.37070 0.37126 0.37294 0.37435 0.37790 0.44237 0.44395 0.44442 0.44464 0.44549 0.45156 RFO step: Lambda=-1.26773920D-08. 1 2 3 0.00423627 0.00001309 0.00000000 0.00001066 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4.30145 3.58444 3.58450 2.79912 2.79554 1.94757 2.79915 2.79550 1.94754 2.79123 1.93754 1.93578 2.79113 1.93751 1.93575 2.91128 2.11745 2.09500 2.91121 2.11744 2.09504 2.91470 2.08720 2.10221 2.91473 2.10218 2.08724 2.90118 2.09051 2.11136 2.90121 2.09050 2.11133 2.09250 2.11509 2.09249 2.11510 2.08798 2.08603 2.08797 2.08599 1.74927 1.74924 2.00509 1.93865 1.94419 2.00505 1.93878 1.94428 1.98505 1.99961 1.95257 1.98524 1.99971 1.95267 1.93736 1.96378 1.88198 1.90761 1.91044 1.86044 1.93744 1.96365 1.88208 1.90753 1.91046 1.86044 1.96556 1.91670 1.90549 1.90544 1.90185 1.86610 1.96549 1.90554 1.91669 1.90188 1.90537 1.86618 1.91285 1.88765 1.98433 1.90320 1.90839 1.86548 1.91287 1.88767 1.98430 1.90319 1.90848 1.86539 1.92965 1.88325 1.98794 1.90084 1.89783 1.86156 1.92978 1.88321 1.98800 1.90070 1.89785 1.86151 1.96319 1.83203 1.87894 1.93422 1.95429 1.89571 1.96318 1.83214 1.87889 1.93418 1.95428 1.89570 -1.66157 -1.30386 2.87466 0.85731 -1.30540 2.87310 0.85573 3.10825 0.96421 -1.08245 0.88178 -1.26227 2.97426 2.93231 0.85940 -1.20941 -1.12721 3.08307 1.01426 3.10408 0.96017 -1.08649 0.87741 -1.26650 2.97003 2.92874 0.85583 -1.21287 -1.13057 3.07971 1.01101 -1.05440 -3.13145 1.08861 2.95234 0.87528 -1.18784 -1.05685 -3.13380 1.08632 2.94945 0.87251 -1.19056 3.13176 1.00430 -1.03647 -0.97528 -3.10274 1.13968 1.05632 -1.07114 -3.11191 3.12702 -1.04118 0.99972 -0.98018 1.13481 -3.10748 1.05139 -3.11681 -1.07592 3.11244 -1.10439 0.91779 -1.03694 1.02943 3.05160 0.99540 3.06176 -1.19925 3.11018 -1.10669 0.91536 0.99310 3.05942 -1.20172 -1.03930 1.02702 3.04906 3.12882 -1.10958 1.01009 -1.09110 0.95368 3.07335 0.94289 2.98768 -1.17583 3.12846 -1.10982 1.00981 -1.09144 0.95347 3.07309 0.94250 2.98741 -1.17615 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00006 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00016 -0.00013 -0.00009 0.00003 -0.00006 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-0.00004 0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00002 -0.00006 -0.00003 0.00008 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00014 0.00000 0.00003 0.00000 0.00035 0.00035 0.00031 -0.00034 -0.00029 -0.00030 -0.00034 -0.00029 -0.00030 -0.00039 -0.00040 -0.00038 -0.00040 -0.00042 -0.00040 0.00029 0.00031 0.00033 0.00040 0.00042 0.00044 -0.00016 -0.00019 -0.00020 -0.00028 -0.00032 -0.00033 -0.00018 -0.00019 -0.00016 -0.00025 -0.00026 -0.00023 0.00011 0.00009 0.00011 0.00017 0.00015 0.00017 -0.00011 -0.00015 -0.00018 -0.00014 -0.00018 -0.00021 -0.00014 -0.00019 -0.00021 0.00109 0.00100 0.00102 0.00109 0.00101 0.00103 0.00108 0.00100 0.00101 -0.00055 -0.00057 -0.00059 -0.00051 -0.00053 -0.00054 -0.00047 -0.00049 -0.00051 0.00013 0.00010 0.00011 0.00022 0.00019 0.00020 0.00022 0.00019 0.00020 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00019 -0.00019 -0.00016 -0.00016 -0.00016 -0.00013 -0.00016 -0.00015 -0.00013 0.00013 0.00006 0.00008 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00021 -0.00023 -0.00010 0.00002 -0.00004 -0.00007 -0.00001 -0.00004 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00001 0.00008 -0.00008 0.00004 -0.00013 0.00009 0.00001 0.00007 -0.00004 0.00000 -0.00009 0.00007 -0.00001 -0.00012 0.00010 -0.00006 0.00004 -0.00001 0.00006 -0.00010 -0.00004 0.00010 0.00000 0.00001 0.00004 0.00008 0.00002 -0.00006 0.00000 0.00001 -0.00005 0.00007 0.00002 -0.00004 0.00001 -0.00002 -0.00004 0.00005 -0.00003 0.00006 -0.00005 -0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00004 0.00000 0.00000 -0.00011 0.00010 -0.00006 0.00004 0.00000 0.00004 -0.00013 0.00012 -0.00006 0.00005 -0.00001 0.00004 -0.00013 -0.00079 -0.00084 -0.00090 -0.00054 -0.00060 -0.00068 -0.00233 -0.00215 -0.00215 -0.00220 -0.00203 -0.00202 -0.00136 -0.00142 -0.00134 -0.00146 -0.00152 -0.00143 -0.00140 -0.00131 -0.00127 -0.00127 -0.00118 -0.00115 -0.00149 -0.00155 -0.00149 -0.00160 -0.00166 -0.00160 -0.00054 -0.00049 -0.00050 -0.00063 -0.00058 -0.00058 -0.00035 -0.00029 -0.00030 -0.00030 -0.00024 -0.00024 -0.00162 -0.00165 -0.00174 -0.00176 -0.00180 -0.00189 -0.00177 -0.00181 -0.00190 -0.00067 -0.00077 -0.00069 -0.00074 -0.00083 -0.00076 -0.00076 -0.00085 -0.00078 -0.00190 -0.00194 -0.00199 -0.00183 -0.00187 -0.00192 -0.00174 -0.00178 -0.00183 -0.00091 -0.00096 -0.00099 -0.00079 -0.00085 -0.00087 -0.00084 -0.00090 -0.00092 -0.00100 -0.00091 -0.00084 -0.00093 -0.00084 -0.00077 -0.00098 -0.00089 -0.00082 -0.00097 -0.00087 -0.00080 -0.00090 -0.00080 -0.00073 -0.00095 -0.00085 -0.00078 4.30158 3.58450 3.58458 2.79912 2.79551 1.94757 2.79915 2.79547 1.94753 2.79120 1.93753 1.93577 2.79113 1.93751 1.93574 2.91124 2.11747 2.09502 2.91117 2.11746 2.09505 2.91470 2.08721 2.10220 2.91473 2.10218 2.08724 2.90121 2.09050 2.11137 2.90126 2.09049 2.11134 2.09250 2.11512 2.09250 2.11512 2.08797 2.08602 2.08795 2.08598 1.74906 1.74901 2.00498 1.93867 1.94415 2.00498 1.93876 1.94424 1.98506 1.99962 1.95262 1.98523 1.99967 1.95267 1.93744 1.96369 1.88202 1.90748 1.91053 1.86045 1.93752 1.96361 1.88208 1.90744 1.91052 1.86043 1.96544 1.91679 1.90543 1.90548 1.90184 1.86616 1.96539 1.90550 1.91679 1.90188 1.90538 1.86621 1.91293 1.88766 1.98427 1.90320 1.90840 1.86543 1.91294 1.88769 1.98425 1.90319 1.90847 1.86536 1.92969 1.88322 1.98800 1.90079 1.89781 1.86155 1.92981 1.88317 1.98804 1.90066 1.89785 1.86151 1.96308 1.83213 1.87888 1.93425 1.95429 1.89574 1.96305 1.83226 1.87883 1.93423 1.95427 1.89573 -1.66170 -1.30465 2.87382 0.85641 -1.30594 2.87250 0.85505 3.10592 0.96205 -1.08459 0.87958 -1.26429 2.97225 2.93095 0.85799 -1.21074 -1.12867 3.08155 1.01283 3.10268 0.95886 -1.08776 0.87614 -1.26768 2.96888 2.92724 0.85427 -1.21436 -1.13217 3.07805 1.00941 -1.05494 -3.13194 1.08811 2.95171 0.87470 -1.18843 -1.05720 -3.13409 1.08602 2.94915 0.87227 -1.19080 3.13014 1.00265 -1.03821 -0.97704 -3.10454 1.13779 1.05454 -1.07295 -3.11381 3.12635 -1.04194 0.99903 -0.98092 1.13398 -3.10824 1.05063 -3.11766 -1.07669 3.11054 -1.10632 0.91580 -1.03876 1.02756 3.04968 0.99366 3.05999 -1.20108 3.10928 -1.10765 0.91437 0.99232 3.05857 -1.20259 -1.04014 1.02612 3.04814 3.12782 -1.11049 1.00925 -1.09203 0.95284 3.07259 0.94192 2.98679 -1.17665 3.12749 -1.11069 1.00901 -1.09234 0.95267 3.07237 0.94155 2.98656 -1.17693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.018974 0.004237 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.323691e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 2 15 16 7 11 29 8 12 30 13 39 40 14 41 42 9 17 18 10 19 20 13 21 22 14 23 24 15 25 26 16 27 28 31 32 33 34 35 36 37 38 2.2762 1.8968 1.8968 1.4812 1.4793 1.0306 1.4812 1.4793 1.0306 1.4771 1.0253 1.0244 1.477 1.0253 1.0244 1.5406 1.1205 1.1086 1.5405 1.1205 1.1086 1.5424 1.1045 1.1124 1.5424 1.1124 1.1045 1.5352 1.1062 1.1173 1.5353 1.1062 1.1173 1.1073 1.1193 1.1073 1.1193 1.1049 1.1039 1.1049 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 2 1 7 7 11 8 8 12 13 13 39 14 14 41 3 3 3 9 9 17 4 4 4 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 3 3 3 15 15 25 4 4 4 16 16 27 5 5 5 9 9 31 6 6 6 10 10 33 1 1 1 11 11 35 2 2 2 12 12 37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 29 29 12 30 30 39 40 40 41 42 42 9 17 18 17 18 18 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 100.2257 100.2242 114.883 111.0767 111.394 114.8809 111.0836 111.3991 113.735 114.569 111.8741 113.7458 114.5748 111.8799 111.0028 112.5161 107.8294 109.298 109.4603 106.5951 111.0074 112.5091 107.8354 109.2935 109.4612 106.5953 112.6184 109.8186 109.1765 109.1739 108.9677 106.9196 112.6142 109.1796 109.8183 108.9696 109.1695 106.9241 109.5983 108.1541 113.6939 109.0452 109.3427 106.884 109.5992 108.1553 113.6918 109.0445 109.3481 106.8792 110.5605 107.9022 113.9004 108.9099 108.7378 106.6596 110.5683 107.9002 113.9037 108.902 108.7386 106.6566 112.4825 104.9674 107.6553 110.8224 111.9725 108.6161 112.4819 104.974 107.6525 110.8206 111.9721 108.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 2 2 2 1 1 1 11 11 11 29 29 29 7 7 7 29 29 29 12 12 12 30 30 30 8 8 8 30 30 30 39 39 39 40 40 40 41 41 41 42 42 42 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 2 15 15 15 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 35 36 12 37 38 9 17 18 9 17 18 15 25 26 15 25 26 10 19 20 10 19 20 16 27 28 16 27 28 9 31 32 9 31 32 10 33 34 10 33 34 13 21 22 13 21 22 13 21 22 14 23 24 14 23 24 14 23 24 5 31 32 5 31 32 5 31 32 6 33 34 6 33 34 6 33 34 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 -95.201 -74.7059 164.706 49.1204 -74.7938 164.6164 49.0295 178.0896 55.2449 -62.0198 50.5222 -72.3225 170.4128 168.0088 49.2402 -69.2938 -64.5845 176.6468 58.1129 177.8507 55.0136 -62.251 50.2718 -72.5652 170.1701 167.8042 49.0352 -69.4923 -64.7767 176.4543 57.9268 -60.4125 -179.4189 62.3727 169.1564 50.15 -68.0584 -60.5532 -179.5532 62.2415 168.9912 49.9912 -68.2141 179.4366 57.5423 -59.3852 -55.8796 -177.7739 65.2986 60.5225 -61.3718 -178.2993 179.1651 -59.6549 57.2795 -56.16 65.0199 -178.0457 60.2402 -178.5799 -61.6455 178.3294 -63.2767 52.5854 -59.412 58.9818 174.8439 57.0322 175.4261 -68.7118 178.2004 -63.4085 52.4462 56.9007 175.2918 -68.8535 -59.5474 58.8437 174.6983 179.2683 -63.5741 57.874 -62.5156 54.6421 176.0902 54.0239 171.1815 -67.3704 179.2476 -63.5881 57.8577 -62.5348 54.6295 176.0754 54.0015 171.1659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 240.26379999999983 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.055154 0.000000 4.057212 4.777060 0.000000 4.780370 4.053944 7.939996 0.000000 8.926422 9.343303 4.928480 12.631460 0.000000 9.342315 8.920792 12.630506 4.926483 17.333194 0.000000 5.145429 5.672754 1.457895 9.157718 3.825678 13.939125 0.000000 5.673169 5.139434 9.156477 1.455509 13.938744 3.825634 10.381053 0.000000 6.493578 7.011486 2.477301 10.270660 2.451179 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6.979327 7.388210 4.567389 4.659754 7.977683 7.542354 5.008814 5.146089 5.479675 4.532992 3.099980 2.589303 5.179996 2.563713 9.667643 9.263480 6.901880 6.755528 4.224218 2.909558 1.793875 0.000000 9.301330 9.604524 5.136194 12.778212 1.025304 17.407412 4.175946 14.217650 2.745877 15.072190 6.501548 11.959139 2.109997 16.565160 7.559998 10.562230 4.364201 4.718989 14.461200 14.613521 3.075726 2.530988 14.789087 14.995213 6.820600 6.759692 12.523401 11.941601 4.979943 12.470397 2.990402 2.554984 16.941944 16.724696 7.691352 7.522897 10.718802 10.049521 0.000000 9.986703 10.487709 5.876597 13.876890 1.024373 18.586266 4.663404 15.277631 3.401856 16.218931 7.145045 12.952884 2.118789 17.677573 8.324895 11.623862 4.853896 4.838394 15.429945 15.661759 3.626658 3.696709 15.941228 16.219671 7.209555 7.461561 13.481038 12.829473 5.993278 13.594028 2.398502 2.599121 18.051582 17.756509 8.363235 8.488781 11.867655 11.161861 1.698000 0.000000 9.604376 9.302764 12.781488 5.138287 17.411705 1.025285 14.219921 4.176169 15.076449 2.747185 11.960794 6.502038 16.567850 2.110059 10.564484 7.562891 14.460647 14.616388 4.362983 4.718420 15.005774 14.789506 2.531418 3.079204 12.524350 11.942142 6.820379 6.757970 12.472517 4.981371 16.947892 16.721997 2.990411 2.554364 10.721909 10.052668 7.696086 7.526471 17.231850 18.412934 0.000000 10.490371 9.986294 13.878417 5.876364 18.586505 1.024353 15.277690 4.663310 16.220167 3.401726 12.954056 7.144885 17.676681 2.118791 11.626619 8.324299 15.426489 15.663453 4.855724 4.836453 16.227724 15.937946 3.696343 3.626579 13.483161 12.828314 7.208469 7.462594 13.593002 5.992660 18.054432 17.749791 2.397621 2.600113 11.872817 11.163588 8.361551 8.488761 18.408556 19.576567 1.698025 0.000000 1.1836998 0.0701852 0.0688275 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= 197 197 197 197 197 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 58382 LenC2= 8565 LenP2D= 25525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.92D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 192 192 193 193 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1410.29549394828 -1410.01822000075 0.277273947530 -1410.61008214347 -0.591862142719 -1410.70362797324 -0.093545829778 -1410.71231696738 -0.008688994131 -1410.71456706033 -0.002250092958 -1410.71487700481 -0.000309944477 -1410.71490196444 -0.000024959625 -1410.71490443655 -0.000002472118 -1410.71491772625 -0.000013289701 -1410.71491787603 -0.000000149779 -1410.71491785722 0.000000018816 -1410.71491791212 -0.000000054904 -1410.71491791268 -0.000000000562 -1410.71491791268 0.000000000000 -1410.71491791270 -0.000000000014 -1410.71491791 16 1.406745823440e+03 -5.875613816096e+03 1.781376861775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.01841244e-03 -3.41420182e-01 -7.83713398e-04 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 16 16 7 7 7 7 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 1 1 1 1 -0.006231828 0.017770378 -0.066101181 0.008420515 0.019011158 0.066603039 0.005083396 -0.003591910 -0.013218112 -0.002181025 -0.002513752 0.013680055 0.011677595 -0.007342830 -0.002549635 -0.011701390 -0.007294142 0.002515394 0.012672354 -0.006596817 -0.000044272 -0.013834223 -0.006146724 -0.000546738 -0.000425204 0.004184637 -0.003832540 0.000298523 0.004108108 0.003842945 -0.004734093 -0.006787375 -0.002107866 0.003026142 -0.008590714 0.002087405 -0.008149097 0.000202198 -0.001578134 0.008146841 0.000119137 0.001655937 0.017239832 -0.008736532 -0.004369995 -0.019209560 -0.010411424 0.003819374 0.001708530 0.008686207 0.013749588 -0.000551509 0.005453633 -0.004332168 -0.001761698 0.008919829 -0.013650253 0.000514178 0.005437057 0.004441089 0.001619952 -0.001285012 -0.003946853 -0.001915306 -0.007347801 0.004780982 0.001924773 -0.007283575 -0.004879171 -0.001629622 -0.001362736 0.003961576 0.001223124 0.003747715 -0.003324040 -0.006907955 0.010117022 0.011135059 -0.001193135 0.003714514 0.003380039 0.006818922 0.010156164 -0.010949979 -0.002345555 -0.010142037 0.003064033 0.002422500 -0.010184061 -0.003272939 0.001301099 0.005448456 -0.004620857 -0.008286183 0.010423180 0.011311828 -0.001306579 0.005394570 0.004703867 0.008278684 0.010622588 -0.011233435 0.000152945 -0.000231063 -0.005948681 -0.002037576 -0.003916462 0.004891178 -0.000110381 -0.000305735 0.005997315 0.001956828 -0.003962860 -0.004905530 -0.004136990 -0.011959540 0.001120332 0.013068063 0.002269983 -0.001763837 0.004187806 -0.012053449 -0.001377660 -0.013093693 0.002260018 0.001812841 0.066603039 0.011023307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1410.74543025711 -1410.74831681902 -0.002886561919 -1410.74830147199 0.000015347034 -1410.74833383951 -0.000032367525 -1410.74833526190 -0.000001422384 -1410.74837556545 -0.000040303551 -1410.74837569611 -0.000000130664 -1410.74837562463 0.000000071480 -1410.74837580194 -0.000000177308 -1410.74837580745 -0.000000005504 -1410.74837580771 -0.000000000268 -1410.74837580772 -0.000000000004 -1410.74837581 12 1.405294751272e+03 -5.801641744300e+03 1.745590472941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74114 1.22720 0.97956 1.00749 1.08555 0.91486 1.79998 1.80390 1.78795 0.21104 0.21065 0.21372 0.71293 0.76165 0.53933 0.68057 0.75254 0.55129 0.74114 1.22720 0.97956 1.00749 1.08555 0.91487 1.79998 1.80391 1.78794 0.21104 0.21064 0.21372 0.71298 0.76188 0.53905 0.68074 0.75239 0.55137 1.15937 0.83100 0.83360 0.76384 0.89587 0.95328 1.19135 0.08585 0.16907 0.40397 1.15937 0.83100 0.83358 0.76379 0.89570 0.95537 1.18947 0.08575 0.17213 0.40117 1.15931 0.83121 0.83205 0.76598 0.93150 0.97872 1.16547 0.17171 0.25860 0.47668 1.15931 0.83121 0.83202 0.76585 0.93204 0.98398 1.15976 0.17256 0.26627 0.46829 1.17435 0.81429 0.73131 0.61827 0.79873 0.89387 0.92990 0.03254 0.13571 0.22390 1.17435 0.81429 0.73132 0.61824 0.79855 0.89348 0.93045 0.03242 0.13515 0.22455 1.17430 0.81420 0.72686 0.60559 0.85720 0.87364 0.92778 0.06412 0.13682 0.19639 1.17430 0.81420 0.72685 0.60561 0.85714 0.87394 0.92756 0.06398 0.13720 0.19610 1.17435 0.81427 0.73375 0.59664 0.82882 0.86150 0.93500 0.00869 0.12421 0.20352 1.17435 0.81427 0.73377 0.59667 0.82884 0.86127 0.93520 0.00849 0.12391 0.20417 1.17436 0.81433 0.73096 0.61305 0.84448 0.83963 0.93087 0.09251 0.10211 0.22684 1.17436 0.81433 0.73096 0.61311 0.84446 0.83948 0.93104 0.09243 0.10191 0.22724 1.17439 0.81412 0.71967 0.79234 0.82422 0.85800 0.93959 0.11881 0.18371 0.26973 1.17439 0.81412 0.71971 0.79216 0.82417 0.85780 0.93978 0.11867 0.18323 0.27033 0.51280 0.31248 0.51572 0.27559 0.51281 0.31245 0.51572 0.27567 0.51045 0.24764 0.51305 0.31720 0.51305 0.31707 0.51044 0.24774 0.51411 0.26623 0.51024 0.27783 0.51412 0.26624 0.51024 0.27772 0.50652 0.25250 0.50651 0.25234 0.51610 0.27794 0.51436 0.31152 0.51610 0.27787 0.51436 0.31149 0.50566 0.21419 0.50894 0.23668 0.50567 0.21423 0.50894 0.23659 0.50307 0.23839 0.50344 0.22337 0.50307 0.23839 0.50344 0.22331 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 42 S S N N N N 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 H H H H 0.018650 0.018545 -0.287198 -0.287348 -0.571225 -0.571294 -0.352864 -0.352784 -0.376893 -0.376886 -0.280762 -0.280938 -0.369135 -0.369314 -0.694575 -0.694361 0.174719 0.208690 0.174735 0.208613 0.241908 0.169755 0.169885 0.241814 0.219658 0.211936 0.219645 0.212034 0.240985 0.241146 0.205957 0.174115 0.206023 0.174150 0.280150 0.254382 0.280099 0.254471 0.258535 0.273189 0.258538 0.273250 0.00000 -6.73078873e-03 -2.93201227e-01 3.20900164e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0171 -0.7452 0.0082 0.7455 -89.0202 -122.5253 -116.6056 -0.2089 25.4270 -0.0248 20.3635 -13.1416 -7.2219 -0.2089 25.4270 -0.0248 -2.7158 -72.8775 -0.1624 1.2807 55.9347 1.3818 -0.9258 -24.8439 -0.0058 -68.2315 -15094.6701 -941.4753 -498.6873 -9.5970 1634.9786 -3.3044 -0.8412 -91.5645 -0.2346 -3444.4676 -3172.1484 -228.9795 -1.9607 94.9803 1.7679 0 -1410.7483758 6.954E-9 5.24E-6 15.1397725,-9.7704716,-5.3693009,-0.1553215,18.9043323,-0.0184638 C01 [X(C10H26N4S2)] -0.0067308 -0.2932012 0.003209 @ -0.000007617 0.000003768 0.000002671 0.000008830 0.000004368 -0.000003100 -0.000007992 0.000002076 -0.000001840 0.000005663 -0.000004193 0.000008415 0.000009086 -0.000011063 0.000003928 -0.000010457 -0.000013189 0.000006624 0.000008725 -0.000006632 -0.000000796 -0.000012570 -0.000006610 -0.000001715 -0.000002058 -0.000008184 0.000000042 0.000002740 -0.000006267 0.000005569 0.000007865 -0.000001726 -0.000002024 -0.000006017 0.000003619 0.000000824 -0.000006435 0.000005790 0.000002726 0.000010141 0.000011596 -0.000008466 0.000000189 -0.000007849 -0.000002495 -0.000000395 -0.000011054 0.000004978 -0.000000003 0.000002914 0.000007562 -0.000001301 0.000002074 0.000000939 -0.000004013 0.000004532 -0.000009376 0.000006620 0.000001419 -0.000001490 0.000001684 0.000003443 0.000005655 -0.000002054 0.000002198 0.000004830 0.000004435 -0.000000583 -0.000004272 -0.000004362 0.000002705 -0.000008642 0.000001689 0.000002752 0.000003333 -0.000003860 0.000000579 0.000004859 -0.000001987 0.000000807 -0.000002717 0.000003595 0.000001193 -0.000004663 0.000002146 -0.000001755 0.000006096 0.000000957 0.000001091 -0.000011500 0.000002425 -0.000001695 0.000000818 -0.000003228 0.000005602 0.000007073 -0.000002435 -0.000002185 0.000000152 0.000001371 0.000005150 -0.000007134 0.000001005 0.000005318 0.000001756 -0.000000467 -0.000000560 0.000003418 -0.000000260 0.000004328 -0.000001656 -0.000000901 -0.000000130 -0.000003116 -0.000002446 0.000001755 0.000005365 0.000000393 0.000001753 0.000006498 0.000004325 -0.000000597 -0.000007379 -0.000003028 0.000003443 -0.000011752 240.26379999999983 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000115059 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C10H26N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.26379999999983 0 1 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24636.inp" -scrdir="/scratch/" chk=000115059-Freq.chk nprocshared=8 mem=21GB #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 000115059 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 32 32 14 14 14 14 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 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 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| 0.000021 0.000007 0.045279 0.011174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.593352e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.0081674678 228 512 228 73 73 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 42 42 42 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 0 240.26379999999983 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276228 0.000000 4.183121 4.920949 0.000000 4.921590 4.183139 8.150821 0.000000 9.128268 9.618982 4.972652 12.912689 0.000000 9.619883 9.128337 12.913425 4.972811 17.592696 0.000000 5.348385 5.963828 1.481231 9.493490 3.861141 14.321319 0.000000 5.966654 5.348139 9.495105 1.481245 14.321881 3.861079 10.827762 0.000000 6.654079 7.231595 2.490623 10.515140 2.482108 15.237357 1.540581 11.900708 0.000000 7.231935 6.654165 10.515106 2.490675 15.236594 2.482197 11.899306 1.540549 12.859834 0.000000 2.860416 3.700574 1.479333 7.178781 6.299355 12.023992 2.495289 8.446410 3.844620 9.591888 0.000000 3.701825 2.860443 7.179195 1.479313 12.023758 6.299284 8.445202 2.495254 9.592318 3.844536 6.059593 0.000000 7.910372 8.422599 3.870033 11.917842 1.477057 16.701482 2.565166 13.292962 1.542391 14.300356 5.058885 10.929449 0.000000 8.426047 7.909988 11.920256 3.870016 16.702733 1.477005 13.293807 2.565092 14.302512 1.542409 10.931362 5.058784 15.732771 0.000000 1.896806 3.211238 2.463527 5.977254 7.420589 10.687156 3.814570 7.228083 4.941927 8.301755 1.535238 4.982357 6.311930 9.639580 0.000000 3.211224 1.896835 5.976503 2.463538 10.685852 7.420809 7.225201 3.814195 8.301221 4.942096 4.981085 1.535255 9.635847 6.311460 4.037487 0.000000 5.550631 5.792445 2.172726 9.571933 4.140040 14.485898 1.120506 10.903283 2.184010 12.028641 2.775531 8.458871 2.779698 13.415358 4.240009 7.195475 0.000000 5.427986 6.343897 2.104443 9.919042 4.179311 14.726171 1.108625 11.183892 2.177255 12.313358 2.748580 8.803414 2.814362 13.653297 4.057625 7.710788 1.787221 0.000000 5.795894 5.548959 9.575970 2.172648 14.489501 4.140555 10.905882 1.120500 12.032682 2.183918 8.461714 2.773722 13.417812 2.781722 7.200536 4.239240 11.037625 11.156001 0.000000 6.349504 5.428814 9.920594 2.104550 14.725577 4.178387 11.183493 1.108648 12.314115 2.177256 8.805381 2.750483 13.651236 2.812023 7.714707 4.057054 11.152954 11.545828 1.787236 0.000000 6.783298 7.634303 2.726220 10.649454 2.721734 15.237828 2.178787 12.016565 1.104496 12.916180 4.132983 9.797371 2.172075 14.350699 4.989997 8.572058 3.101136 2.519918 12.094839 12.518401 0.000000 6.840029 7.143768 2.734000 10.270368 2.702862 14.943716 2.176423 11.700636 1.112442 12.585135 4.116124 9.438528 2.175294 14.065930 5.089528 8.060431 2.544653 3.093450 11.931743 12.105971 1.781182 0.000000 7.142694 6.841436 10.272827 2.736259 14.947050 2.701981 11.702091 2.176421 12.588513 1.112422 9.439470 4.116375 14.067704 2.175319 8.061772 5.092595 11.930768 12.107667 2.542661 3.093514 12.555235 12.321316 0.000000 7.631934 6.782758 10.643984 2.724252 15.230636 2.722883 12.009719 2.178771 12.910283 1.104520 9.792700 4.132630 14.342185 2.172051 8.567710 4.988266 12.085653 12.512322 3.101145 2.521729 13.015973 12.546041 1.781236 0.000000 3.057155 4.243385 2.105232 7.783179 6.458088 12.582328 2.656176 8.951148 4.109497 10.168893 1.106249 6.578716 5.124407 11.433710 2.165442 5.675268 2.960910 2.445298 8.846288 9.289837 4.345914 4.633927 10.027185 10.459572 0.000000 2.988747 3.118656 2.182918 6.970785 6.641695 11.915270 2.896664 8.244350 4.278815 9.444799 1.117283 5.777670 5.363143 10.780766 2.177511 4.615095 2.731339 3.294568 8.348246 8.474841 4.796426 4.401222 9.414622 9.571078 1.786074 0.000000 4.245328 3.057343 7.783415 2.105226 12.581679 6.457785 8.949417 2.654704 10.169041 4.109632 6.578715 1.106244 11.430959 5.122716 5.676695 2.165443 8.843167 9.286636 2.955284 2.446478 10.463482 10.027082 4.633834 4.348669 7.031103 6.149757 0.000000 3.120523 2.988654 6.972521 2.182865 11.916621 6.641442 8.245169 2.898121 9.446517 4.278251 5.778905 1.117269 10.781359 5.364688 4.617458 2.177584 8.348216 8.475131 2.731592 3.299546 9.576037 9.414456 4.398515 4.795175 6.150976 5.644758 1.786003 0.000000 4.491736 4.889002 1.030612 7.893554 5.023552 12.609469 2.086665 9.300415 2.648385 10.228126 2.088752 7.040821 4.110751 11.684607 2.727513 5.721672 2.567956 2.973535 9.491727 9.734761 2.930243 2.453203 9.977237 10.262246 2.979863 2.497987 7.681479 6.975687 0.000000 4.889029 4.492701 7.894983 1.030594 12.610784 5.022606 9.300632 2.086747 10.229928 2.646807 7.041402 2.088782 11.684533 4.110925 5.722950 2.729129 9.489473 9.735412 2.569516 2.973419 10.269757 9.975726 2.454492 2.924083 7.681882 6.975211 2.979812 2.496913 7.605407 0.000000 8.013931 8.750693 4.179979 12.305364 2.100794 17.091930 2.828187 13.632466 2.170733 14.690384 5.234196 11.258766 1.107303 16.083275 6.501548 10.053312 3.155287 2.624871 13.670248 14.001306 2.486984 3.085711 14.446238 14.808544 5.067873 5.640806 11.751555 11.008319 4.649572 12.074472 0.000000 7.977224 8.238702 4.132163 11.923859 2.184951 16.788523 2.745244 13.294488 2.177345 14.352883 5.136843 10.878314 1.119255 15.777271 6.515425 9.557526 2.486651 3.078291 13.460408 13.565155 3.089203 2.558142 14.204927 14.355369 5.213878 5.210458 11.284209 10.793693 4.338039 11.781466 1.785906 0.000000 8.756239 8.013366 12.306133 4.179026 17.089818 2.100719 13.631370 2.829067 14.689965 2.170644 11.260208 5.234814 16.080203 1.107300 10.056945 6.499416 13.665680 14.001911 3.160199 2.623478 14.814547 14.441757 3.085582 2.485915 11.754950 11.006882 5.067631 5.645195 12.072081 4.648368 16.444429 16.050176 0.000000 8.244180 7.976210 11.930750 4.132752 16.795263 2.184951 13.299750 2.744115 14.359984 2.177375 10.883522 5.135910 15.782581 1.119261 9.565353 6.515463 13.461889 13.571619 2.487858 3.072841 14.368991 14.208007 2.559194 3.089126 11.289928 10.795185 5.208441 5.211956 11.786185 4.341338 16.058650 15.856914 1.785873 0.000000 2.429254 4.178389 2.757625 6.462282 7.472133 10.934809 4.070940 7.638954 5.054621 8.639408 2.187182 5.577071 6.435187 9.937435 1.104913 4.811544 4.727126 4.136692 7.499022 8.233977 4.867081 5.326042 8.279750 8.992301 2.479844 3.100129 6.356070 5.061170 3.149565 6.080240 6.509342 6.807456 10.449428 9.783162 0.000000 2.467086 3.160221 2.729151 5.511628 7.528986 10.193060 4.177394 6.866350 5.093979 7.815149 2.200842 4.697249 6.550572 9.232257 1.103881 3.571540 4.565664 4.660055 6.984137 7.390617 5.150547 5.005300 7.544786 7.972257 3.100008 2.589112 5.481035 4.535252 2.561927 5.181564 6.903638 6.752188 9.669038 9.270895 1.793906 0.000000 4.178186 2.429370 6.460306 2.757727 10.931938 7.472533 7.634090 4.069452 8.637623 5.055255 5.574757 2.187169 9.931145 6.433270 4.810746 1.104905 7.491159 8.227831 4.724947 4.133402 8.996237 8.277928 5.331417 4.866559 6.353661 5.057703 2.479738 3.100142 6.078071 3.151986 10.442725 9.771580 6.503898 6.805307 5.668575 4.223752 0.000000 3.159260 2.467057 5.511069 2.729029 10.192214 7.529269 6.864075 4.177791 7.814952 5.093856 4.695990 2.200835 9.229433 6.551142 3.571161 1.103859 6.979326 7.388210 4.567389 4.659754 7.977683 7.542354 5.008814 5.146089 5.479675 4.532992 3.099980 2.589302 5.179996 2.563713 9.667644 9.263480 6.901880 6.755528 4.224218 2.909559 1.793875 0.000000 9.301331 9.604524 5.136194 12.778212 1.025304 17.407412 4.175946 14.217650 2.745877 15.072190 6.501548 11.959139 2.109997 16.565160 7.559998 10.562231 4.364201 4.718989 14.461200 14.613522 3.075727 2.530988 14.789087 14.995213 6.820600 6.759692 12.523402 11.941601 4.979944 12.470396 2.990403 2.554984 16.941944 16.724696 7.691352 7.522897 10.718802 10.049522 0.000000 9.986704 10.487709 5.876597 13.876890 1.024374 18.586267 4.663404 15.277631 3.401856 16.218931 7.145045 12.952884 2.118788 17.677572 8.324895 11.623863 4.853896 4.838393 15.429945 15.661760 3.626658 3.696709 15.941228 16.219672 7.209555 7.461561 13.481038 12.829472 5.993278 13.594028 2.398502 2.599120 18.051582 17.756509 8.363235 8.488781 11.867655 11.161861 1.698000 0.000000 9.604375 9.302764 12.781488 5.138287 17.411704 1.025285 14.219921 4.176170 15.076449 2.747185 11.960794 6.502038 16.567850 2.110059 10.564484 7.562891 14.460647 14.616388 4.362983 4.718420 15.005774 14.789506 2.531418 3.079204 12.524349 11.942142 6.820379 6.757971 12.472517 4.981371 16.947892 16.721998 2.990411 2.554364 10.721908 10.052668 7.696086 7.526471 17.231850 18.412934 0.000000 10.490372 9.986295 13.878418 5.876364 18.586505 1.024353 15.277691 4.663311 16.220168 3.401727 12.954057 7.144885 17.676681 2.118792 11.626619 8.324299 15.426489 15.663454 4.855725 4.836453 16.227724 15.937947 3.696344 3.626580 13.483162 12.828314 7.208470 7.462595 13.593002 5.992661 18.054432 17.749792 2.397621 2.600114 11.872817 11.163589 8.361551 8.488761 18.408556 19.576567 1.698025 0.000000 C10H26N4S2 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 0 240.26379999999983 AuxInfo=1/0/N:9,10,13,14,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:42SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s7;s8;s3;s4;s5s9;s6s10;s1s11;s2s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1836998 0.0701852 0.0688275 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= 12246 NPrTT= 58382 LenC2= 8565 LenP2D= 25525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 4.92D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 193 193 193 193 193 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1410.35287959974 -1410.43915092203 -0.086271322289 -1410.63086778328 -0.191716861244 -1408.41481707500 2.216050708276 -1408.81819296686 -0.403375891863 -1410.69695881905 -1.878765852181 -1410.74312753780 -0.046168718757 -1410.74809588912 -0.004968351317 -1410.74834365448 -0.000247765366 -1410.74836290298 -0.000019248494 -1410.74836976392 -0.000006860940 -1410.74835822104 0.000011542882 -1410.74835832323 -0.000000102190 -1410.74835833521 -0.000000011985 -1410.74835847572 -0.000000140513 -1410.74835849082 -0.000000015096 -1410.74835849099 -0.000000000169 -1410.74835849098 0.000000000007 -1410.74835849 18 1.405294823450e+03 -5.801641947906e+03 1.745590598497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957213. IVT= 178162 IEndB= 178162 NGot= 2818572288 MDV= 2477619456 LenX= 2477619456 LenY= 2477567031 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791437. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.24D+02 8.58D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.13D+02 2.55D+00. 126 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.53D-01 8.13D-02. 126 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 9.38D-05 9.12D-04. 51 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.95D-09 6.70D-06. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.32D-13 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.394 -0.030 146.834 12.732 0.043 147.990 308.541 -0.093 250.973 38.387 0.016 300.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.800S 2017-08-29T06:02:41.000+02:00 -88.09764 -88.09762 -13.97909 -13.97909 -13.96807 -13.96804 -9.92584 -9.92581 -9.92045 -9.92044 -9.91780 -9.91776 -9.91643 -9.91642 -9.88752 -9.88749 -7.69650 -7.69649 -5.72113 -5.72110 -5.71545 -5.71544 -5.70467 -5.70466 -0.82140 -0.82116 -0.79303 -0.79299 -0.73533 -0.70963 -0.68481 -0.67276 -0.63120 -0.60027 -0.57320 -0.56137 -0.54520 -0.53144 -0.52430 -0.51463 -0.44098 -0.44062 -0.43958 -0.43901 -0.41537 -0.40941 -0.40759 -0.40529 -0.39249 -0.39116 -0.37900 -0.37704 -0.36602 -0.35540 -0.33486 -0.32799 -0.32490 -0.32168 -0.32050 -0.31412 -0.30345 -0.30309 -0.30282 -0.29128 -0.28608 -0.28520 -0.27139 -0.20666 -0.20237 -0.17337 -0.17231 -0.16527 -0.16410 -0.09389 0.00925 0.01425 0.06337 0.06355 0.07426 0.07631 0.08131 0.09601 0.09729 0.10421 0.10715 0.12332 0.12507 0.12703 0.13073 0.13409 0.14768 0.14792 0.15253 0.15671 0.16007 0.16593 0.17419 0.17812 0.18008 0.18336 0.18515 0.19117 0.19964 0.20026 0.21010 0.21026 0.21537 0.21712 0.22832 0.22850 0.23943 0.24303 0.24358 0.24435 0.25354 0.25766 0.28476 0.28523 0.29362 0.29627 0.30395 0.30977 0.31031 0.31336 0.32791 0.33770 0.34290 0.35220 0.35264 0.36187 0.36800 0.38498 0.39599 0.39927 0.41226 0.42328 0.43617 0.44071 0.44924 0.45707 0.48059 0.48362 0.48791 0.49890 0.51266 0.51572 0.52523 0.54690 0.56967 0.58720 0.59591 0.60360 0.64802 0.66003 0.66476 0.66572 0.69062 0.69980 0.72272 0.74339 0.78744 0.80134 0.83281 0.83578 0.86015 0.86193 0.88157 0.90796 0.92646 0.93646 0.94558 0.94784 0.96039 0.97188 0.97416 0.98768 0.98910 0.99332 1.00405 1.01368 1.01738 1.02280 1.03741 1.04942 1.07703 1.10390 1.11048 1.12164 1.12918 1.13449 1.14418 1.15503 1.15969 1.17280 1.19404 1.20001 1.22210 1.23789 1.29248 1.30176 1.42341 1.42611 1.55597 1.55896 5.09082 5.13719 5.13756 5.17299 5.20407 5.21567 7.35412 7.36391 22.48922 22.49141 22.53965 22.54276 22.60061 22.60120 22.62833 22.63030 22.66245 22.66249 31.46801 31.46855 31.51405 31.51669 191.58274 191.58342 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 42 S S N N N N 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 H H H H 0.018653 0.018553 -0.287199 -0.287354 -0.571225 -0.571295 -0.352859 -0.352777 -0.376889 -0.376881 -0.280763 -0.280935 -0.369135 -0.369310 -0.694579 -0.694368 0.174717 0.208690 0.174734 0.208612 0.241906 0.169754 0.169883 0.241810 0.219659 0.211934 0.219646 0.212032 0.240984 0.241146 0.205957 0.174116 0.206022 0.174149 0.280150 0.254383 0.280099 0.254472 0.258534 0.273189 0.258537 0.273249 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 S S N N N N C C C C C C C C C C 0.018653 0.018553 -0.046215 -0.046208 -0.039503 -0.039510 0.030549 0.030569 0.034771 0.034812 0.150830 0.150743 0.010938 0.010861 -0.160046 -0.159797 0.00000 -6.66542337e-03 2.93180175e-01 -4.01810198e-03 2.58393989e+02 -3.03663222e-02 1.46834269e+02 1.27315125e+01 4.28984693e-02 1.47989900e+02 -10.3063 -1.4004 0.0007 0.0011 0.0022 4.4395 11.5110 12.9960 22.0442 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5434 12.9684 21.6591 25.8005 34.7712 53.8863 58.9739 67.6667 77.3724 99.5965 104.1788 111.7674 121.1142 143.7461 148.2967 160.5227 177.9431 211.2843 230.5780 234.6709 235.6580 256.3740 265.5834 336.0663 341.4600 412.5269 436.2656 438.0137 481.8778 482.9396 596.5767 596.7934 669.8343 670.7653 684.7145 686.6052 766.8000 767.0363 771.6972 771.9441 868.0850 868.1779 954.3377 954.7674 980.1293 985.1941 1036.8417 1037.0489 1046.5232 1047.6035 1069.0582 1070.2118 1092.8771 1093.1323 1109.4637 1109.7015 1123.9630 1124.9849 1142.4231 1143.7958 1205.9953 1207.1505 1223.0786 1223.5869 1234.3501 1240.1019 1266.2946 1269.9081 1279.6380 1280.8811 1285.5277 1286.5116 1300.0545 1300.5432 1341.1652 1342.6425 1384.1104 1384.4999 1391.5311 1391.9497 1423.1256 1425.7004 1449.5898 1449.8940 1467.9801 1468.1730 1481.4599 1481.5077 1489.3806 1489.5397 1498.3203 1498.3939 1638.8844 1639.2492 2847.7573 2847.9377 2862.8695 2863.0381 2889.4393 2889.8423 2952.2803 2952.4708 2994.6585 2994.8798 3012.8459 3012.9873 3014.2616 3015.6464 3029.3699 3029.5314 3063.4121 3063.4761 3091.2065 3091.5795 3420.2907 3420.5215 3454.1195 3454.4491 3582.2503 3582.5650 2.5001 5.6323 2.3440 2.7920 2.7527 4.5226 4.1174 2.9549 5.6005 1.8956 2.3377 2.9288 2.5146 1.8500 2.2395 3.1437 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