Gaussian 09 GINC-KIMIK2063 CBGUSER 000215984 EM64L-G09RevD.01 23-Nov-2017 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 240.26379999999983 0 1 AuxInfo=1/0/N:15,16,7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:38SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2154.inp" -scrdir="/scratch/" chk=000215984.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 000215984 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 2 5 6 7 8 15 9 10 16 11 12 13 14 11 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.031 1.7282 1.7282 1.5008 1.5008 1.4933 1.5008 1.5008 1.4933 1.4882 1.4882 1.4882 1.4882 1.5449 1.1116 1.1107 1.5448 1.1107 1.1114 1.5449 1.1107 1.1116 1.5448 1.1114 1.1107 1.1135 1.1125 1.1134 1.1134 1.1135 1.1125 1.1134 1.1134 1.0997 1.102 1.1021 1.0998 1.102 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 10 1 1 11 2 2 13 3 3 3 11 11 17 3 3 3 12 12 19 4 4 4 13 13 21 4 4 4 14 14 23 5 5 5 7 7 25 5 5 5 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 33 33 34 4 4 4 36 36 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 5 6 8 15 15 10 16 16 11 12 12 13 14 14 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 105.8994 105.9041 109.7206 110.3648 110.3776 109.7207 110.3646 110.3774 112.3445 111.9971 112.5354 112.3498 112.0039 112.5371 109.3302 113.039 108.2705 109.6664 109.0507 107.3925 109.3719 108.2457 113.0051 109.0419 109.6824 107.4014 109.3298 108.2706 113.039 109.0509 109.6664 107.3928 109.3722 113.005 108.2455 109.6824 109.0419 107.4015 108.8189 112.7618 108.9365 109.3288 109.4061 107.5416 108.8828 108.7498 112.7868 109.5032 109.3672 107.5051 108.8181 112.7606 108.9382 109.3288 109.4065 107.5417 108.8826 108.7507 112.7858 109.5033 109.3676 107.5049 115.118 108.9283 108.9184 108.3806 108.3577 106.8265 115.1179 108.9283 108.9183 108.3807 108.3578 106.8266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 5 2 2 1 1 8 8 8 15 15 15 7 7 7 15 15 15 7 7 7 8 8 8 10 10 10 16 16 16 9 9 9 16 16 16 9 9 9 10 10 10 1 1 1 12 12 12 1 1 1 11 11 11 2 2 2 14 14 14 2 2 2 13 13 13 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 2 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 11 12 13 14 11 17 18 11 17 18 12 19 20 12 19 20 33 34 35 33 34 35 13 21 22 13 21 22 14 23 24 14 23 24 36 37 38 36 37 38 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 10 31 32 10 31 32 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 32 84.752 113.8076 -118.3896 113.8287 -118.356 60.9304 -61.5319 179.621 -177.2247 60.313 -58.5341 -60.8287 -179.518 61.6612 177.3341 58.6448 -60.1761 -60.6976 177.3685 61.1989 60.7583 -61.1756 -177.3452 60.9314 179.622 -61.5305 -177.2241 -58.5335 60.314 -60.8285 61.6614 -179.5178 177.3347 -60.1754 58.6454 -60.6973 177.3688 61.199 60.7584 -61.1755 -177.3453 -174.0428 64.4768 -54.8314 58.4399 -63.0404 177.6514 173.9463 54.6892 -64.4634 -58.3526 -177.6097 63.2377 -174.0275 64.4935 -54.8151 58.44 -63.0389 177.6524 173.9332 54.6755 -64.4769 -58.3514 -177.6091 63.2385 -58.5111 65.0417 -177.4288 65.9466 -170.5006 -52.9711 -176.7154 -53.1626 64.3669 58.3178 177.1039 -65.3321 176.5111 -64.7028 52.8612 -66.1361 52.65 170.214 -58.5116 65.0392 -177.4311 -176.7158 -53.165 64.3647 65.9457 -170.5035 -52.9738 58.3157 177.1029 -65.333 -66.1382 52.649 170.2131 176.5089 -64.7039 52.8602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 11026 NPrTT= 53050 LenC2= 9544 LenP2D= 29200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.15D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00458 0.00459 0.00487 0.00501 0.00642 0.00727 0.00733 0.01278 0.01335 0.01411 0.01518 0.01902 0.02588 0.02591 0.02828 0.03514 0.04072 0.04410 0.04450 0.04557 0.04672 0.04813 0.05335 0.05343 0.05557 0.05614 0.05984 0.06054 0.06114 0.06150 0.06779 0.06844 0.06856 0.07307 0.07318 0.07739 0.07757 0.08363 0.08611 0.08764 0.08778 0.08806 0.08983 0.09157 0.09195 0.09198 0.09322 0.09772 0.09822 0.12385 0.12621 0.14777 0.14788 0.15651 0.15999 0.16000 0.16001 0.16007 0.16064 0.16102 0.16273 0.17618 0.17826 0.21091 0.21478 0.21596 0.21950 0.24469 0.25863 0.26981 0.27087 0.27749 0.28107 0.30124 0.30635 0.30972 0.31039 0.32226 0.32230 0.32248 0.32256 0.32293 0.32316 0.32333 0.32367 0.32436 0.32460 0.32487 0.32496 0.32521 0.32524 0.32527 0.32586 0.32724 0.32806 0.33089 0.33157 0.33230 0.33400 0.33454 0.33462 0.33462 0.33565 0.33635 0.33710 0.34802 0.48478 RFO step: Lambda=-7.90923198D-08. 1 2 3 0.00169823 0.00000108 0.00000000 0.00000051 0.00000021 0.00000021 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 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 D98 D99 D100 D101 4.78446 3.31138 3.31109 2.80694 2.80221 2.78790 2.80683 2.80217 2.78794 2.79942 2.79630 2.79962 2.79621 2.92201 2.11520 2.09052 2.92093 2.09118 2.11714 2.92185 2.09050 2.11522 2.92085 2.11711 2.09118 2.09398 2.08208 2.08360 2.09405 2.09401 2.08209 2.08364 2.09409 2.11543 2.08826 2.08782 2.11546 2.08824 2.08781 2.00265 2.00203 1.94224 1.96312 1.96205 1.94188 1.96303 1.96205 2.09386 2.11069 1.96495 2.09404 2.11111 1.96542 1.91888 1.95220 1.89534 1.90354 1.90642 1.88674 1.92112 1.89814 1.94949 1.90911 1.90049 1.88486 1.91868 1.89544 1.95224 1.90639 1.90358 1.88679 1.92123 1.94913 1.89824 1.90077 1.90896 1.88487 1.94275 1.88132 1.89753 1.89915 1.93566 1.90637 1.94537 1.89943 1.88017 1.93683 1.89812 1.90266 1.94262 1.88147 1.89740 1.89912 1.93586 1.90632 1.94560 1.89941 1.88025 1.93675 1.89798 1.90258 1.97829 1.91376 1.91351 1.88642 1.88448 1.88491 1.97836 1.91380 1.91339 1.88640 1.88440 1.88501 1.77341 1.19617 -1.41458 1.19038 -1.42279 1.01998 -1.09756 3.10488 -3.04379 1.12186 -0.95890 -1.01684 -3.10806 1.09656 3.04635 0.95513 -1.12344 -1.10390 3.06966 1.00307 1.10492 -1.00470 -3.07130 1.02122 3.10602 -1.09626 -3.04292 -0.95812 1.12279 -1.01738 1.09621 -3.10854 3.04623 -1.12337 0.95506 -1.10432 3.06918 1.00250 1.10393 -1.00575 -3.07243 -1.71710 2.48465 0.42011 0.93485 -1.14659 3.07206 1.71477 -0.42691 -2.48743 -0.93187 -3.07356 1.14912 -1.72009 2.48168 0.41719 0.93408 -1.14733 3.07137 1.71839 -0.42334 -2.48379 -0.93043 -3.07215 1.15058 -0.96608 1.10470 -3.08115 1.18034 -3.03207 -0.93473 -3.04420 -0.97342 1.12392 0.96079 3.08088 -1.10949 3.04534 -1.11776 0.97506 -1.18169 0.93840 3.03121 -0.96661 1.10424 -3.08157 -3.04472 -0.97386 1.12351 1.17975 -3.03258 -0.93521 0.95997 3.08015 -1.11045 -1.18232 0.93786 3.03044 3.04463 -1.11838 0.97420 -0.00002 0.00009 0.00009 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 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 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0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00003 0.00003 -0.00019 -0.00018 -0.00027 -0.00004 -0.00004 -0.00013 -0.00009 -0.00009 -0.00018 -0.00037 -0.00022 -0.00024 -0.00043 -0.00029 -0.00030 -0.00037 -0.00022 -0.00023 -0.00073 0.00033 0.00032 -0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00002 0.00000 -0.00009 -0.00003 -0.00005 0.00003 0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00014 0.00012 0.00001 -0.00008 -0.00003 0.00005 -0.00006 -0.00006 -0.00016 0.00000 -0.00009 0.00002 0.00013 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00003 -0.00006 0.00005 0.00004 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00000 -0.00008 0.00002 -0.00005 0.00005 -0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00007 0.00001 -0.00001 0.00006 -0.00007 0.00004 -0.00002 0.00013 0.00000 -0.00015 0.00007 -0.00011 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00068 -0.00148 -0.00091 0.00068 0.00032 -0.00013 -0.00012 -0.00006 -0.00023 -0.00021 -0.00015 -0.00002 -0.00001 0.00001 0.00010 0.00011 0.00013 0.00015 0.00015 0.00012 0.00008 0.00008 0.00005 0.00003 0.00003 0.00000 -0.00006 -0.00007 -0.00009 0.00015 0.00023 0.00014 0.00025 0.00033 0.00024 0.00000 0.00002 -0.00001 -0.00004 -0.00001 -0.00005 0.00059 0.00063 0.00067 0.00009 0.00013 0.00017 -0.00079 -0.00079 -0.00086 -0.00024 -0.00024 -0.00030 -0.00040 -0.00031 -0.00031 -0.00004 0.00005 0.00005 0.00053 0.00035 0.00037 0.00020 0.00002 0.00004 0.00009 0.00003 -0.00001 0.00009 0.00003 -0.00001 0.00007 0.00001 -0.00003 0.00023 0.00020 0.00029 0.00023 0.00021 0.00029 0.00023 0.00020 0.00029 -0.00007 -0.00013 -0.00018 -0.00001 -0.00006 -0.00011 -0.00003 -0.00009 -0.00014 -0.00026 -0.00012 -0.00008 -0.00032 -0.00019 -0.00015 -0.00025 -0.00011 -0.00007 4.78373 3.31172 3.31141 2.80691 2.80216 2.78791 2.80684 2.80213 2.78796 2.79942 2.79621 2.79960 2.79615 2.92204 2.11521 2.09052 2.92095 2.09120 2.11715 2.92188 2.09049 2.11521 2.92088 2.11709 2.09120 2.09401 2.08207 2.08361 2.09407 2.09405 2.08209 2.08365 2.09410 2.11544 2.08826 2.08781 2.11547 2.08823 2.08780 2.00279 2.00215 1.94225 1.96304 1.96202 1.94194 1.96297 1.96199 2.09370 2.11069 1.96486 2.09406 2.11123 1.96543 1.91890 1.95221 1.89531 1.90351 1.90649 1.88671 1.92108 1.89816 1.94949 1.90911 1.90053 1.88484 1.91865 1.89538 1.95228 1.90644 1.90360 1.88679 1.92126 1.94915 1.89824 1.90081 1.90895 1.88478 1.94278 1.88127 1.89759 1.89913 1.93568 1.90634 1.94533 1.89941 1.88016 1.93686 1.89809 1.90273 1.94263 1.88146 1.89746 1.89905 1.93590 1.90630 1.94573 1.89941 1.88010 1.93682 1.89787 1.90263 1.97828 1.91377 1.91350 1.88642 1.88447 1.88493 1.97834 1.91380 1.91340 1.88640 1.88440 1.88504 1.77274 1.19469 -1.41549 1.19106 -1.42247 1.01985 -1.09767 3.10482 -3.04402 1.12165 -0.95905 -1.01686 -3.10807 1.09656 3.04645 0.95524 -1.12331 -1.10375 3.06981 1.00319 1.10500 -1.00462 -3.07125 1.02125 3.10605 -1.09625 -3.04299 -0.95818 1.12270 -1.01722 1.09644 -3.10840 3.04647 -1.12304 0.95530 -1.10432 3.06920 1.00249 1.10390 -1.00576 -3.07247 -1.71651 2.48528 0.42078 0.93494 -1.14645 3.07223 1.71399 -0.42770 -2.48828 -0.93211 -3.07379 1.14881 -1.72050 2.48137 0.41688 0.93404 -1.14728 3.07142 1.71892 -0.42299 -2.48343 -0.93023 -3.07214 1.15061 -0.96599 1.10472 -3.08116 1.18043 -3.03204 -0.93474 -3.04412 -0.97341 1.12389 0.96102 3.08108 -1.10920 3.04557 -1.11755 0.97535 -1.18147 0.93860 3.03150 -0.96669 1.10411 -3.08175 -3.04473 -0.97393 1.12340 1.17972 -3.03267 -0.93534 0.95972 3.08003 -1.11053 -1.18265 0.93767 3.03029 3.04438 -1.11849 0.97413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.007568 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 2 5 6 7 8 15 9 10 16 11 12 13 14 11 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.5318 1.7523 1.7522 1.4854 1.4829 1.4753 1.4853 1.4828 1.4753 1.4814 1.4797 1.4815 1.4797 1.5463 1.1193 1.1063 1.5457 1.1066 1.1203 1.5462 1.1062 1.1193 1.5456 1.1203 1.1066 1.1081 1.1018 1.1026 1.1081 1.1081 1.1018 1.1026 1.1081 1.1194 1.1051 1.1048 1.1195 1.105 1.1048 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 9 10 1 1 11 2 2 13 3 3 3 11 11 17 3 3 3 12 12 19 4 4 4 13 13 21 4 4 4 14 14 23 5 5 5 7 7 25 5 5 5 8 8 27 6 6 6 9 9 29 6 6 6 10 10 31 3 3 3 33 33 34 4 4 4 36 36 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 5 6 8 15 15 10 16 16 11 12 12 13 14 14 11 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.7433 114.7079 111.2824 112.4787 112.417 111.2618 112.4734 112.417 119.9695 120.9338 112.5832 119.9795 120.9574 112.61 109.9438 111.853 108.5949 109.065 109.23 108.1024 110.072 108.7553 111.6974 109.3839 108.89 107.9946 109.9324 108.6009 111.855 109.2283 109.0674 108.1053 110.0786 111.6771 108.7613 108.9061 109.3752 107.9948 111.3115 107.7918 108.7207 108.8134 110.9051 109.2271 111.4616 108.8291 107.7256 110.9723 108.7543 109.0143 111.3042 107.8003 108.7131 108.8114 110.9164 109.2241 111.4746 108.8284 107.7303 110.9676 108.7465 109.0097 113.3478 109.6501 109.6359 108.0837 107.9728 107.9973 113.3514 109.6528 109.6291 108.083 107.9683 108.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 5 2 2 1 1 8 8 8 15 15 15 7 7 7 15 15 15 7 7 7 8 8 8 10 10 10 16 16 16 9 9 9 16 16 16 9 9 9 10 10 10 1 1 1 12 12 12 1 1 1 11 11 11 2 2 2 14 14 14 2 2 2 13 13 13 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 2 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 9 9 9 9 9 9 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 11 12 13 14 11 17 18 11 17 18 12 19 20 12 19 20 33 34 35 33 34 35 13 21 22 13 21 22 14 23 24 14 23 24 36 37 38 36 37 38 7 25 26 7 25 26 8 27 28 8 27 28 9 29 30 9 29 30 10 31 32 10 31 32 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 6 31 32 6 31 32 6 31 101.6091 68.5355 -81.0496 68.2036 -81.5201 58.4405 -62.8854 177.8964 -174.3965 64.2776 -54.9407 -58.2604 -178.0784 62.828 174.543 54.725 -64.3686 -63.2488 175.8787 57.4715 63.3073 -57.5652 -175.9724 58.5113 177.962 -62.811 -174.3467 -54.8961 64.3309 -58.2915 62.8083 -178.1064 174.5359 -64.3644 54.7209 -63.273 175.851 57.4392 63.2508 -57.6252 -176.0371 -98.3827 142.3599 24.0706 53.5629 -65.6946 176.0161 98.2494 -24.4604 -142.519 -53.3921 -176.1019 65.8395 -98.5541 142.1898 23.9034 53.5189 -65.7372 175.9764 98.4565 -24.2554 -142.3109 -53.3095 -176.0215 65.9231 -55.3521 63.2945 -176.5369 67.6286 -173.7247 -53.5562 -174.4196 -55.773 64.3956 55.049 176.5214 -63.5691 174.4849 -64.0427 55.8668 -67.7061 53.7663 173.6758 -55.3829 63.2686 -176.5608 -174.4498 -55.7984 64.3723 67.5945 -173.754 -53.5834 55.0025 176.4797 -63.6243 -67.742 53.7352 173.6312 174.4444 -64.0784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.26379999999983 AuxInfo=1/0/N:15,16,7,8,9,10,11,12,13,14,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:38SSNNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.031019 0.000000 4.522938 5.804878 0.000000 5.804793 4.522959 8.430080 0.000000 1.728221 3.005818 2.874901 6.296964 0.000000 3.005858 1.728156 6.297266 2.874878 3.726682 0.000000 4.041221 5.118601 1.500815 8.335006 2.466708 5.954331 0.000000 4.038320 5.154385 1.500846 7.148280 2.467621 5.273131 2.454611 0.000000 5.118692 4.041182 8.335373 1.500814 5.954355 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0.81418 0.73390 0.61346 0.80604 0.89640 0.91427 0.06115 0.14920 0.17420 1.17437 0.81418 0.73348 0.61456 0.93867 0.82007 0.85813 0.16213 0.07895 0.13734 1.17437 0.81418 0.73390 0.61346 0.80606 0.89620 0.91445 0.06111 0.14929 0.17412 1.17437 0.81418 0.73348 0.61455 0.93863 0.81782 0.86042 0.16204 0.07740 0.13894 1.17429 0.81431 0.73599 0.67921 0.89137 0.86505 0.92379 0.17578 0.15683 0.20716 1.17429 0.81431 0.73599 0.67921 0.89128 0.86660 0.92234 0.17570 0.15816 0.20592 0.51184 0.28958 0.51310 0.27884 0.51315 0.27886 0.51212 0.29240 0.51310 0.27884 0.51184 0.28957 0.51212 0.29240 0.51315 0.27886 0.51056 0.27344 0.51038 0.27032 0.50962 0.26925 0.51084 0.27195 0.51056 0.27344 0.51038 0.27032 0.50962 0.26925 0.51084 0.27195 0.51569 0.28628 0.51419 0.26058 0.51413 0.26014 0.51569 0.28628 0.51419 0.26058 0.51413 0.26014 0.0011 -2.5534 -0.0208 2.5535 -106.2974 -111.6358 -112.7814 0.0759 -8.9904 0.0044 3.9408 -1.3976 -2.5432 0.0759 -8.9904 0.0044 -0.1721 -81.9432 -0.8958 0.0091 -32.0962 -0.3716 -0.1721 -23.8320 -0.3866 -4.8531 -6784.9456 -1629.5107 -543.5466 -1.1378 -10.3735 -3.1628 -4.7102 266.9848 -4.0574 -1306.9933 -1216.4040 -349.2795 -0.8336 86.7028 -1.1549 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:15,7,8,11,12,3,5,1;16,9,10,13,14,4,6,2/E:2*(2,3)(4,5)/CRV:2*8.1/rA:38S1S1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.531827 0.000000 4.298591 4.827624 0.000000 4.832757 4.300712 6.641768 0.000000 1.752309 3.632436 2.894485 5.632744 0.000000 3.631631 1.752154 5.630674 2.894358 4.697553 0.000000 3.679117 4.160197 1.485367 6.911386 2.500088 5.363508 0.000000 3.691631 4.325405 1.482867 5.313882 2.500491 4.785047 2.450336 0.000000 4.158884 3.680798 6.905726 1.485312 5.358647 2.499994 6.872902 5.688806 0.000000 4.334357 3.694058 5.316618 1.482843 4.791942 2.500611 5.697876 4.030895 2.449969 0.000000 2.803314 4.170299 2.482758 6.873135 1.481392 5.511221 1.546261 2.902989 6.609353 5.885269 0.000000 2.815319 4.330593 2.482199 5.249322 1.479739 4.941233 2.902489 1.545687 5.354770 4.276879 2.463285 0.000000 4.165661 2.803404 6.868846 2.482470 5.506647 1.481496 6.610918 5.876681 1.546176 2.902988 6.515959 5.759742 0.000000 4.335415 2.815464 5.252406 2.482248 4.946870 1.479689 5.364850 4.275677 2.902472 1.545649 5.768967 4.761874 2.463714 0.000000 5.539269 5.526742 1.475293 7.218640 4.306505 6.144089 2.461400 2.458433 7.663253 5.779278 3.815132 3.813820 7.498102 5.540808 0.000000 5.534460 5.542406 7.218721 1.475316 6.147017 4.306562 7.668416 5.777877 2.461296 2.458432 7.501982 5.538975 3.814829 3.813852 7.864337 0.000000 3.471999 3.293937 2.167235 6.416242 2.813587 4.528356 1.119316 2.763103 6.320509 5.215971 2.185054 3.342949 5.851365 4.622435 2.791021 7.351044 0.000000 4.622090 5.017528 2.116145 7.989760 3.444241 6.307239 1.106256 3.398705 7.937870 6.752611 2.177501 3.889344 7.591773 6.328261 2.661976 8.766754 1.801710 0.000000 4.638289 5.249906 2.116291 5.494485 3.445567 5.444396 3.400961 1.106605 6.113309 4.202345 3.891299 2.179247 6.466130 4.684313 2.659597 5.751133 3.772117 4.217661 0.000000 3.485098 3.510575 2.163901 4.519463 2.813202 3.776093 2.760152 1.120345 4.914078 3.159048 3.343236 2.183027 4.948784 3.194625 2.786621 5.200512 2.600692 3.768383 1.801596 0.000000 5.013699 4.623266 7.983361 2.116166 6.300031 3.444196 7.936527 6.743160 1.106245 3.398493 7.587925 6.316709 2.177395 3.889700 8.761555 2.661591 7.391483 8.999855 7.127638 6.002226 0.000000 3.292240 3.474389 6.406106 2.167219 4.520171 2.813205 6.316121 5.202612 1.119326 2.762098 5.846170 4.608268 2.185018 3.342052 7.341238 2.791352 5.888516 7.388224 5.699294 4.588093 1.801742 0.000000 3.522913 3.489365 4.519507 2.163611 3.783907 2.813898 4.921243 3.156288 2.759247 1.120326 4.956914 3.195054 3.343250 2.183190 5.198373 2.786269 4.599505 6.009230 3.399609 2.452167 3.767309 2.598934 0.000000 5.261007 4.640388 5.501724 2.116348 5.454903 3.445530 6.125912 4.208105 3.400743 1.106607 6.477862 4.690586 3.891291 2.179102 5.756978 2.659655 5.715871 7.140243 4.104784 3.409091 4.217699 3.771259 1.801585 0.000000 3.635780 5.254577 2.746414 7.654069 2.103695 6.536060 2.173447 3.308818 7.450296 6.669595 1.108087 2.738048 7.494510 6.707580 4.082873 8.129489 3.094299 2.470299 4.103261 4.022414 8.401869 6.622538 5.670224 7.181094 0.000000 2.801199 4.063215 3.444013 7.290270 2.110965 5.620435 2.195599 3.890294 6.820697 6.413223 1.101788 3.402329 6.564743 6.131042 4.643448 8.024163 2.489581 2.555096 4.928201 4.140067 7.749842 6.048695 5.555102 7.122839 1.801637 0.000000 2.824957 4.343319 3.444027 4.420566 2.111515 4.630259 3.890764 2.196551 4.572255 3.636641 3.404376 1.102595 5.221897 4.415322 4.642059 4.546560 4.141009 4.927428 2.556144 2.489467 5.467364 3.808021 2.517462 4.080372 3.736413 4.209008 0.000000 3.643923 5.386578 2.748129 6.184119 2.101433 6.046752 3.311409 2.172200 6.323635 5.253494 2.737920 1.108122 6.824115 5.834337 4.084143 6.295541 4.024406 4.104027 2.472025 3.092624 7.232846 5.520315 4.160908 5.563492 2.544840 3.734619 1.799942 0.000000 5.250430 3.635110 7.652884 2.745857 6.533235 2.103909 7.454758 6.663959 2.173360 3.308956 7.496559 6.700624 1.108104 2.739065 8.129192 4.082075 6.630700 8.408860 7.172181 5.665386 2.470328 3.094285 4.022544 4.103397 8.492468 7.556567 6.150741 7.774380 0.000000 4.053469 2.800614 7.282570 3.443884 5.611510 2.110964 6.818250 6.401418 2.195673 3.890265 6.560696 6.118315 1.101796 3.402542 8.017131 4.643360 6.049303 7.749997 7.108653 5.543424 2.555002 2.489890 4.140038 4.928173 7.550902 6.433825 5.643250 7.155985 1.801624 0.000000 4.349580 2.824507 4.425832 3.444012 4.638705 2.111478 4.585152 3.637312 3.890363 2.196472 5.234088 4.417996 3.404672 1.102615 4.549554 4.642012 3.825054 5.481571 4.075301 2.518498 4.927408 4.139380 2.489424 2.556156 6.160841 5.658647 4.310983 5.461449 3.737608 4.208965 0.000000 5.390325 3.643067 6.189180 2.748553 6.052456 2.101469 6.335068 5.254328 3.312393 2.172083 6.833858 5.835305 2.739193 1.108145 6.300155 4.084357 5.535622 7.246189 5.559634 4.162903 4.105711 4.024511 3.092646 2.471429 7.782073 7.168939 5.459667 6.891865 2.546925 3.735729 1.799926 0.000000 5.554514 5.037062 2.176844 6.803436 4.627375 5.522143 2.802616 2.800364 7.266485 5.343649 4.247080 4.244754 6.937975 4.869392 1.119437 7.604045 2.669078 3.093361 3.090287 2.664299 8.368096 7.087635 4.950901 5.316618 4.753044 4.939249 4.936721 4.753210 7.463683 7.495935 3.805766 5.517735 0.000000 6.193882 6.281063 2.119930 7.350522 4.895318 6.678336 3.412852 2.692857 7.977176 5.903936 4.596729 4.089176 7.969963 5.876275 1.105061 7.835792 3.805883 3.658986 2.416310 3.132164 9.052443 7.688711 5.345988 5.690525 4.727284 5.528561 4.799341 4.220924 8.557053 8.590796 4.929245 6.576593 1.800631 0.000000 6.188264 6.198239 2.119573 8.262488 4.895053 6.990701 2.694501 3.409649 8.630123 6.832077 4.089483 4.595980 8.378414 6.494338 1.104827 8.940866 3.133542 2.417940 3.657528 3.800506 9.732426 8.274603 6.242811 6.843144 4.219813 4.799837 5.527827 4.730236 9.019641 8.821084 5.474288 7.236816 1.799178 1.787806 0.000000 5.046757 5.558841 6.800593 2.176920 5.524439 4.627817 7.269068 5.339759 2.802755 2.799987 6.940188 4.865939 4.247247 4.244569 7.600624 1.119453 7.094987 8.370253 5.307850 4.950854 3.093067 2.669718 2.663486 3.089655 7.461965 7.501678 3.801704 5.511012 4.752723 4.939759 4.936166 4.753182 7.494069 7.562552 8.656598 0.000000 6.291600 6.197203 7.355157 2.119974 6.685614 4.895494 7.986355 5.907767 3.412760 2.693367 7.977820 5.879764 4.596401 4.089460 7.840134 1.105047 7.702217 9.061422 5.690033 5.353429 3.658593 3.806216 3.132666 2.416954 8.561531 8.601230 4.932208 6.577269 4.726319 5.528416 4.799848 4.220895 7.570355 7.672141 8.939995 1.800625 0.000000 6.202585 6.190489 8.261101 2.119505 6.990398 4.894668 8.633358 6.829129 2.694031 3.409618 8.379530 6.489878 4.088650 4.596010 8.940189 1.104824 8.282648 9.735911 6.836477 6.243402 2.417121 3.133613 3.799852 3.657882 9.017065 8.825265 5.468432 7.229578 4.218531 4.799107 5.527798 4.730842 8.659590 8.935360 10.009394 1.799137 1.787859 0.000000 0.6080189 0.2555788 0.2360226 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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 53050 LenC2= 9966 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.92D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1408.00968105740 -1407.96163631758 0.048044739816 -1408.22841268873 -0.266776371148 -1408.26825407219 -0.039841383464 -1408.29144530112 -0.023191228927 -1408.29256974027 -0.001124439154 -1408.29263558199 -0.000065841714 -1408.29265482825 -0.000019246266 -1408.29276749489 -0.000112666637 -1408.29276786251 -0.000000367619 -1408.29276798751 -0.000000124996 -1408.29276807072 -0.000000083214 -1408.29276807950 -0.000000008783 -1408.29276808004 -0.000000000535 -1408.29276808003 0.000000000009 -1408.29276808010 -0.000000000071 -1408.29276808 16 1.403498075208e+03 -6.179775648894e+03 1.936300408375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.41715834e-04 -1.00458362e+00 -8.17109835e-03 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 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 -0.031480959 0.031589070 -0.060709058 0.031450007 0.030654956 0.061228016 0.006209766 -0.009100028 0.013720562 -0.006179406 -0.008919943 -0.013882656 -0.024618038 -0.019851044 0.004636222 0.024643990 -0.019756098 -0.004961596 -0.005900655 0.004349450 -0.010387061 -0.006979385 0.006092201 -0.009172953 0.005855388 0.004215927 0.010452416 0.007025687 0.005931235 0.009234374 -0.004539928 -0.002074379 0.011971461 0.003228303 -0.012970521 0.001467594 0.004493289 -0.001856702 -0.011955432 -0.003208275 -0.012954997 -0.001669632 -0.005947539 0.009050063 -0.013561995 0.005936106 0.008851117 0.013718119 0.003470662 -0.002858512 0.001037969 0.001788915 -0.000776959 -0.001416200 -0.000027632 0.002019803 0.001230476 0.001311011 0.000555782 0.004712746 -0.001782528 -0.000798043 0.001399517 -0.003474743 -0.002840952 -0.001092627 -0.001315074 0.000650587 -0.004695091 0.000026289 0.002041146 -0.001200054 0.000706132 -0.001872494 -0.001436466 0.000714018 -0.003897002 -0.003544278 -0.004103850 0.002999688 0.002730451 -0.001551140 0.001238356 0.001652146 -0.000703675 -0.001910175 0.001403318 -0.000715826 -0.003963552 0.003475097 0.004105144 0.003052866 -0.002685860 0.001558130 0.001259346 -0.001628008 0.006532972 -0.003219670 0.007928583 0.000576437 -0.002024701 -0.001368593 -0.001473117 0.001108114 0.001613930 -0.006517625 -0.003111001 -0.007987330 -0.000582744 -0.002042625 0.001339761 0.001469892 0.001139691 -0.001597868 0.061228016 0.012029742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1408.33870820153 -1408.33872199421 -0.000013792686 -1408.33872191934 0.000000074868 -1408.33872199810 -0.000000078760 -1408.33872203028 -0.000000032177 -1408.33872204653 -0.000000016250 -1408.33872204872 -0.000000002188 -1408.33872204873 -0.000000000007 -1408.33872204875 -0.000000000021 -1408.33872205 9 1.402994649538e+03 -6.256674034987e+03 1.975059220241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 0.74119 1.22712 0.98035 1.00713 1.10313 0.88231 1.79371 1.80161 1.79466 0.21281 0.21166 0.21328 0.62470 0.72422 0.62090 0.50391 0.73363 0.70294 0.74119 1.22712 0.98035 1.00714 1.10313 0.88232 1.79364 1.80179 1.79455 0.21282 0.21161 0.21332 0.62372 0.72692 0.61920 0.50168 0.73584 0.70271 1.15941 0.83091 0.83291 0.73447 1.04849 0.90908 1.05079 0.21392 0.05907 0.23136 1.15941 0.83091 0.83294 0.73453 1.04951 0.91037 1.04846 0.21497 0.06029 0.22895 1.15946 0.83095 0.82975 0.78377 0.90437 0.94733 1.12685 0.19153 0.19427 0.42841 1.15946 0.83095 0.82966 0.78374 0.90442 0.94450 1.12983 0.19217 0.19049 0.43188 1.17434 0.81421 0.73266 0.61933 0.94647 0.78840 0.89443 0.22332 0.04080 0.11652 1.17434 0.81417 0.73210 0.62673 0.82453 0.92056 0.88379 0.10528 0.16857 0.09798 1.17434 0.81421 0.73267 0.61935 0.94663 0.78807 0.89468 0.22358 0.04170 0.11521 1.17434 0.81417 0.73212 0.62675 0.82490 0.92074 0.88326 0.10577 0.16972 0.09629 1.17435 0.81417 0.73638 0.61575 0.80869 0.94049 0.87817 0.08776 0.19025 0.11847 1.17434 0.81416 0.73591 0.61673 0.96536 0.76263 0.89974 0.23026 0.04147 0.12489 1.17435 0.81417 0.73639 0.61578 0.80938 0.94057 0.87736 0.08829 0.19182 0.11623 1.17434 0.81416 0.73592 0.61665 0.96543 0.76232 0.90000 0.23007 0.04227 0.12403 1.17430 0.81432 0.73505 0.68323 0.93343 0.89790 0.84371 0.21357 0.17797 0.13761 1.17430 0.81432 0.73505 0.68323 0.93335 0.90047 0.84121 0.21345 0.18032 0.13540 0.50796 0.28506 0.51452 0.27302 0.51442 0.27378 0.51108 0.29077 0.51453 0.27303 0.50794 0.28502 0.51112 0.29088 0.51442 0.27373 0.51072 0.26301 0.51199 0.25032 0.51257 0.26403 0.51064 0.25707 0.51072 0.26300 0.51198 0.25037 0.51255 0.26406 0.51062 0.25700 0.50865 0.30044 0.51294 0.26553 0.51282 0.26286 0.50864 0.30054 0.51294 0.26546 0.51282 0.26285 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 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 0.120745 0.120951 -0.070419 -0.070332 -0.396702 -0.397106 -0.350482 -0.348048 -0.350436 -0.348054 -0.364478 -0.365486 -0.364337 -0.365200 -0.611094 -0.611100 0.206976 0.212459 0.211791 0.198153 0.212444 0.207044 0.198000 0.211855 0.226262 0.237688 0.223401 0.232296 0.226279 0.237650 0.223386 0.232377 0.190911 0.221531 0.224317 0.190822 0.221601 0.224333 0.00000 6.69561782e-04 -1.21648240e+00 -1.26387980e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0017 -3.0920 -0.0321 3.0922 -105.6998 -115.3228 -116.0094 0.0446 -6.2993 -0.0144 6.6442 -2.9788 -3.6654 0.0446 -6.2993 -0.0144 -0.4132 -72.4238 -1.7000 -0.0154 11.2215 -0.1714 -0.0093 -33.1710 -0.2851 2.4082 -4460.5542 -1470.6404 -1065.7910 1.8331 -104.7513 1.3630 -1.6243 11.1716 -2.5199 -967.7469 -888.9104 -439.1744 -0.8721 -17.2395 -0.1549 0 -1408.338722 4.862E-9 2.385E-5 4.939778,-2.2146655,-2.7251125,0.0331515,-4.6833938,-0.0107383 C01 [X(C10H22N4S2)] 0.0006696 -1.2164824 -0.0126388 @ 0.000078428 0.000040957 0.000039338 -0.000070839 0.000078129 -0.000015396 0.000008763 0.000005577 -0.000010188 -0.000008985 -0.000001552 0.000016085 -0.000066165 -0.000097472 -0.000019841 0.000066247 -0.000091554 -0.000008701 -0.000010390 -0.000008239 0.000010525 -0.000004877 0.000008663 0.000027977 0.000004421 0.000000315 -0.000030923 0.000021115 -0.000001146 -0.000018256 0.000031107 0.000013349 0.000037724 -0.000018425 0.000043439 -0.000016554 -0.000027747 0.000013041 0.000001854 -0.000008407 0.000029044 -0.000016370 0.000003731 -0.000004163 0.000021418 -0.000000066 -0.000008136 -0.000022920 0.000005265 0.000005175 0.000008973 0.000006418 -0.000002154 0.000022045 0.000000865 -0.000004304 0.000005323 0.000004172 -0.000000454 0.000010387 -0.000004308 -0.000008485 -0.000018351 0.000000676 0.000000405 -0.000006267 -0.000000433 -0.000010913 0.000000664 -0.000003981 -0.000009164 -0.000008553 -0.000012018 -0.000001720 0.000007118 -0.000007674 -0.000000355 0.000002508 -0.000005483 0.000002514 0.000001937 -0.000023708 -0.000005787 0.000007783 0.000017379 -0.000003414 -0.000011890 0.000009756 -0.000001288 -0.000007564 0.000004255 0.000005164 -0.000000690 0.000019916 0.000003916 -0.000013370 0.000006085 0.000002814 0.000010134 0.000005036 0.000003968 0.000014561 0.000009601 0.000004966 0.000014219 -0.000009581 -0.000001907 -0.000009778 -0.000008392 0.000000846 -0.000010421 -0.000011754 -0.000000075 -0.000014537 240.26379999999983 AuxInfo=1/0/N:15,7,8,11,12,3,5,1;16,9,10,13,14,4,6,2/E:2*(2,3)(4,5)/CRV:2*8.1/rA:38S1S1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000215984 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H22N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.26379999999983 0 1 AuxInfo=1/0/N:15,7,8,11,12,3,5,1;16,9,10,13,14,4,6,2/E:2*(2,3)(4,5)/CRV:2*8.1/rA:38S1S1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3137.inp" -scrdir="/scratch/" chk=000215984-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 000215984 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000111 0.000027 0.021527 0.009123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.203817e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.2814448390 220 496 220 71 71 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 38 38 38 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 0 240.26379999999983 AuxInfo=1/0/N:15,7,8,11,12,3,5,1;16,9,10,13,14,4,6,2/E:2*(2,3)(4,5)/CRV:2*8.1/rA:38S1S1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.531827 0.000000 4.298592 4.827623 0.000000 4.832757 4.300712 6.641768 0.000000 1.752309 3.632435 2.894484 5.632744 0.000000 3.631631 1.752154 5.630673 2.894358 4.697553 0.000000 3.679118 4.160197 1.485366 6.911386 2.500088 5.363509 0.000000 3.691631 4.325404 1.482868 5.313882 2.500490 4.785046 2.450336 0.000000 4.158885 3.680799 6.905726 1.485312 5.358648 2.499994 6.872903 5.688806 0.000000 4.334358 3.694057 5.316618 1.482843 4.791943 2.500610 5.697877 4.030895 2.449969 0.000000 2.803315 4.170299 2.482758 6.873135 1.481392 5.511221 1.546261 2.902989 6.609354 5.885269 0.000000 2.815319 4.330593 2.482199 5.249322 1.479739 4.941232 2.902489 1.545687 5.354771 4.276879 2.463285 0.000000 4.165661 2.803403 6.868845 2.482469 5.506647 1.481496 6.610918 5.876680 1.546176 2.902987 6.515959 5.759742 0.000000 4.335416 2.815465 5.252406 2.482247 4.946871 1.479689 5.364850 4.275677 2.902473 1.545649 5.768968 4.761875 2.463714 0.000000 5.539269 5.526741 1.475293 7.218640 4.306505 6.144089 2.461399 2.458432 7.663254 5.779279 3.815132 3.813820 7.498102 5.540809 0.000000 5.534461 5.542406 7.218721 1.475317 6.147018 4.306562 7.668416 5.777877 2.461296 2.458432 7.501982 5.538975 3.814829 3.813852 7.864337 0.000000 3.471999 3.293937 2.167234 6.416242 2.813586 4.528356 1.119316 2.763103 6.320509 5.215971 2.185054 3.342949 5.851365 4.622435 2.791021 7.351044 0.000000 4.622091 5.017528 2.116144 7.989760 3.444241 6.307239 1.106256 3.398705 7.937871 6.752611 2.177501 3.889344 7.591772 6.328261 2.661976 8.766754 1.801710 0.000000 4.638289 5.249906 2.116291 5.494486 3.445567 5.444396 3.400961 1.106605 6.113310 4.202346 3.891299 2.179247 6.466130 4.684313 2.659597 5.751133 3.772117 4.217661 0.000000 3.485098 3.510574 2.163901 4.519463 2.813201 3.776092 2.760153 1.120345 4.914078 3.159048 3.343236 2.183026 4.948783 3.194625 2.786622 5.200512 2.600692 3.768384 1.801597 0.000000 5.013699 4.623266 7.983362 2.116166 6.300032 3.444196 7.936528 6.743160 1.106244 3.398493 7.587926 6.316710 2.177395 3.889700 8.761555 2.661591 7.391484 8.999855 7.127639 6.002226 0.000000 3.292241 3.474389 6.406106 2.167219 4.520171 2.813205 6.316121 5.202612 1.119326 2.762098 5.846170 4.608268 2.185018 3.342052 7.341238 2.791352 5.888516 7.388224 5.699294 4.588092 1.801742 0.000000 3.522913 3.489365 4.519506 2.163611 3.783907 2.813897 4.921243 3.156287 2.759247 1.120326 4.956914 3.195054 3.343250 2.183189 5.198373 2.786270 4.599504 6.009230 3.399609 2.452166 3.767310 2.598934 0.000000 5.261007 4.640388 5.501724 2.116348 5.454903 3.445530 6.125912 4.208105 3.400743 1.106607 6.477862 4.690586 3.891290 2.179102 5.756979 2.659655 5.715871 7.140243 4.104784 3.409091 4.217699 3.771259 1.801585 0.000000 3.635779 5.254576 2.746414 7.654069 2.103694 6.536060 2.173447 3.308818 7.450296 6.669595 1.108086 2.738048 7.494509 6.707580 4.082872 8.129489 3.094299 2.470298 4.103261 4.022413 8.401869 6.622538 5.670224 7.181094 0.000000 2.801199 4.063215 3.444014 7.290270 2.110965 5.620436 2.195600 3.890294 6.820698 6.413223 1.101788 3.402329 6.564743 6.131043 4.643448 8.024163 2.489581 2.555096 4.928202 4.140067 7.749842 6.048695 5.555102 7.122839 1.801636 0.000000 2.824957 4.343319 3.444027 4.420566 2.111515 4.630259 3.890764 2.196551 4.572255 3.636641 3.404376 1.102595 5.221897 4.415323 4.642059 4.546560 4.141009 4.927428 2.556144 2.489467 5.467364 3.808021 2.517462 4.080372 3.736413 4.209008 0.000000 3.643923 5.386578 2.748129 6.184120 2.101434 6.046752 3.311409 2.172201 6.323636 5.253494 2.737920 1.108122 6.824115 5.834337 4.084143 6.295541 4.024406 4.104027 2.472025 3.092624 7.232846 5.520315 4.160908 5.563492 2.544840 3.734620 1.799943 0.000000 5.250430 3.635110 7.652884 2.745857 6.533235 2.103909 7.454758 6.663958 2.173360 3.308955 7.496560 6.700624 1.108105 2.739065 8.129192 4.082075 6.630700 8.408860 7.172181 5.665385 2.470327 3.094284 4.022544 4.103397 8.492467 7.556567 6.150740 7.774380 0.000000 4.053469 2.800614 7.282570 3.443883 5.611510 2.110964 6.818250 6.401417 2.195673 3.890264 6.560696 6.118315 1.101796 3.402542 8.017131 4.643360 6.049304 7.749997 7.108653 5.543424 2.555002 2.489890 4.140037 4.928172 7.550901 6.433825 5.643249 7.155985 1.801624 0.000000 4.349581 2.824507 4.425832 3.444012 4.638705 2.111478 4.585152 3.637312 3.890363 2.196472 5.234088 4.417996 3.404672 1.102614 4.549554 4.642013 3.825055 5.481572 4.075301 2.518498 4.927408 4.139380 2.489423 2.556156 6.160841 5.658648 4.310983 5.461449 3.737608 4.208965 0.000000 5.390325 3.643067 6.189180 2.748552 6.052456 2.101469 6.335069 5.254327 3.312393 2.172082 6.833858 5.835305 2.739193 1.108145 6.300156 4.084358 5.535622 7.246189 5.559634 4.162902 4.105712 4.024511 3.092645 2.471428 7.782073 7.168940 5.459667 6.891865 2.546925 3.735729 1.799925 0.000000 5.554514 5.037062 2.176843 6.803435 4.627375 5.522143 2.802616 2.800364 7.266485 5.343648 4.247080 4.244754 6.937974 4.869392 1.119438 7.604045 2.669078 3.093362 3.090287 2.664300 8.368096 7.087635 4.950901 5.316618 4.753044 4.939250 4.936721 4.753210 7.463683 7.495935 3.805766 5.517734 0.000000 6.193881 6.281062 2.119929 7.350522 4.895317 6.678336 3.412851 2.692857 7.977175 5.903936 4.596728 4.089175 7.969962 5.876275 1.105060 7.835791 3.805882 3.658986 2.416310 3.132164 9.052442 7.688710 5.345987 5.690525 4.727283 5.528561 4.799341 4.220923 8.557052 8.590796 4.929245 6.576592 1.800631 0.000000 6.188264 6.198239 2.119572 8.262487 4.895052 6.990700 2.694500 3.409649 8.630123 6.832077 4.089482 4.595979 8.378412 6.494338 1.104826 8.940866 3.133541 2.417940 3.657527 3.800506 9.732426 8.274603 6.242810 6.843144 4.219813 4.799837 5.527826 4.730235 9.019640 8.821083 5.474288 7.236815 1.799177 1.787806 0.000000 5.046757 5.558841 6.800594 2.176920 5.524440 4.627817 7.269069 5.339759 2.802755 2.799987 6.940189 4.865939 4.247246 4.244569 7.600624 1.119453 7.094987 8.370253 5.307851 4.950853 3.093067 2.669718 2.663487 3.089655 7.461965 7.501678 3.801704 5.511012 4.752722 4.939758 4.936166 4.753181 7.494069 7.562552 8.656597 0.000000 6.291600 6.197203 7.355157 2.119974 6.685615 4.895493 7.986355 5.907767 3.412759 2.693367 7.977820 5.879764 4.596401 4.089460 7.840134 1.105047 7.702217 9.061423 5.690033 5.353429 3.658593 3.806216 3.132666 2.416954 8.561531 8.601231 4.932208 6.577269 4.726319 5.528416 4.799848 4.220895 7.570355 7.672141 8.939995 1.800625 0.000000 6.202585 6.190489 8.261101 2.119505 6.990398 4.894668 8.633358 6.829128 2.694030 3.409617 8.379530 6.489878 4.088650 4.596010 8.940188 1.104823 8.282647 9.735911 6.836477 6.243401 2.417121 3.133612 3.799852 3.657881 9.017065 8.825265 5.468432 7.229578 4.218531 4.799106 5.527798 4.730841 8.659590 8.935359 10.009393 1.799136 1.787859 0.000000 C10H22N4S2 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 0 240.26379999999983 AuxInfo=1/0/N:15,7,8,11,12,3,5,1;16,9,10,13,14,4,6,2/E:2*(2,3)(4,5)/CRV:2*8.1/rA:38S1S1NNNNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s3;s4;s4;s5s7;s5s8;s6s9;s6s10;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080189 0.2555787 0.2360226 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= 11026 NPrTT= 53050 LenC2= 9966 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.92D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1408.07206374059 -1408.13339489764 -0.061331157046 -1408.20525844179 -0.071863544150 -1407.09005049033 1.115207951462 -1408.26480148046 -1.174750990135 -1408.28728489300 -0.022483412536 -1408.33456473371 -0.047279840718 -1408.33609733893 -0.001532605212 -1408.33815156919 -0.002054230268 -1408.33830320867 -0.000151639473 -1408.33830711218 -0.000003903512 -1408.33870619314 -0.000399080965 -1408.33870648305 -0.000000289910 -1408.33870458052 0.000001902535 -1408.33870667072 -0.000002090198 -1408.33870679285 -0.000000122131 -1408.33870679489 -0.000000002045 -1408.33870679549 -0.000000000597 -1408.33870679553 -0.000000000044 -1408.33870679555 -0.000000000013 -1408.33870680 20 1.402994726230e+03 -6.256674126467e+03 1.975059248602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908147. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.13D+03 2.91D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 6.29D+02 4.52D+00. 114 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.51D+00 2.04D-01. 114 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.01D-04 3.45D-03. 58 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 3.92D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 3.04D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 7.87D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 520 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.122 -0.042 159.485 -30.131 0.026 164.383 541.340 -0.295 277.898 -240.510 0.204 472.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2689.400S 2017-11-23T04:26:44.000+01:00 -88.08703 -88.08699 -14.03036 -14.03033 -13.99403 -13.99399 -9.93017 -9.93013 -9.92739 -9.92736 -9.92378 -9.92373 -9.92012 -9.92011 -9.91388 -9.91384 -7.68459 -7.68454 -5.70968 -5.70964 -5.70334 -5.70330 -5.69314 -5.69310 -0.86705 -0.86602 -0.82540 -0.82437 -0.69825 -0.69708 -0.67543 -0.66565 -0.62427 -0.60837 -0.58656 -0.58638 -0.56105 -0.55004 -0.49456 -0.48845 -0.44928 -0.43535 -0.42227 -0.41749 -0.41726 -0.41621 -0.41362 -0.41189 -0.39747 -0.39104 -0.38346 -0.36050 -0.35970 -0.35796 -0.33896 -0.33702 -0.33395 -0.33346 -0.31629 -0.31522 -0.30945 -0.30432 -0.30423 -0.30337 -0.27152 -0.22622 -0.19939 -0.19368 -0.17564 -0.16457 -0.15709 -0.08970 -0.00715 -0.00350 0.06468 0.06718 0.07510 0.08888 0.08922 0.10068 0.10611 0.11913 0.12312 0.12423 0.12486 0.13105 0.13162 0.14097 0.14471 0.14604 0.15058 0.15086 0.15891 0.16803 0.17236 0.17603 0.17994 0.18927 0.19181 0.19475 0.19520 0.20377 0.20810 0.20939 0.21232 0.22032 0.22045 0.22264 0.23075 0.23848 0.24991 0.26118 0.27270 0.28122 0.30519 0.30563 0.31978 0.32391 0.32983 0.33215 0.34419 0.34556 0.34594 0.34889 0.35500 0.37760 0.38004 0.38930 0.39328 0.39754 0.39802 0.42255 0.43152 0.44499 0.44813 0.45788 0.48662 0.51046 0.51570 0.53709 0.54902 0.54980 0.56863 0.57897 0.61029 0.61293 0.61526 0.64230 0.67627 0.68842 0.69995 0.70937 0.71798 0.72399 0.74127 0.75280 0.82303 0.84336 0.88337 0.88736 0.90823 0.90944 0.92168 0.92584 0.93107 0.94490 0.96024 0.97054 1.00295 1.01223 1.01355 1.02324 1.04110 1.04625 1.07420 1.10296 1.10524 1.12330 1.13769 1.14371 1.15632 1.16143 1.18260 1.19410 1.20386 1.22285 1.22911 1.23355 1.24910 1.34669 1.38937 1.40656 1.47524 1.47810 1.48346 1.52603 5.12054 5.14541 5.17667 5.17867 5.19169 5.22154 7.27708 7.36550 22.47488 22.47930 22.56774 22.57423 22.57864 22.57975 22.61853 22.62018 22.65735 22.66560 31.44808 31.45665 31.51909 31.53590 191.47426 191.59289 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 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 0.120757 0.120943 -0.070412 -0.070338 -0.396713 -0.397101 -0.350441 -0.348042 -0.350437 -0.348061 -0.364501 -0.365455 -0.364345 -0.365203 -0.611093 -0.611091 0.206961 0.212451 0.211790 0.198144 0.212445 0.207045 0.198000 0.211856 0.226265 0.237689 0.223395 0.232286 0.226279 0.237653 0.223390 0.232376 0.190909 0.221529 0.224317 0.190821 0.221600 0.224331 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 0.120757 0.120943 -0.070412 -0.070338 -0.396713 -0.397101 0.068971 0.061891 0.069054 0.061795 0.099454 0.090226 0.099587 0.090562 0.025663 0.025660 0.00000 -1.46223003e-03 1.21655499e+00 -1.63467086e-03 2.47122338e+02 -4.23770394e-02 1.59485069e+02 -3.01313003e+01 2.63271138e-02 1.64383257e+02 -13.0024 -3.2585 0.0012 0.0016 0.0023 13.8306 27.3928 34.7934 42.3873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0731 33.8479 42.3477 49.3250 68.1663 106.5344 120.5651 168.5813 177.7041 195.3228 203.8849 229.2830 230.3139 267.8701 323.4265 324.8769 336.4802 337.7433 350.8340 356.1230 379.1400 388.1119 427.4841 431.5845 468.0889 470.4906 552.0362 555.0450 645.3479 646.2224 742.7384 743.7804 828.6050 830.4121 905.8577 906.1600 919.6367 927.3939 998.5128 1003.2427 1034.6169 1035.0264 1037.3399 1039.6773 1054.8920 1056.5615 1082.3887 1085.8902 1130.2468 1130.6679 1134.2319 1134.9161 1142.6531 1143.4223 1183.9343 1186.6468 1217.7395 1218.5820 1276.0723 1277.5041 1279.2704 1281.3208 1310.4184 1311.1163 1326.6147 1326.9277 1337.0412 1339.1849 1340.5764 1340.7657 1362.8879 1364.9436 1429.8659 1430.2449 1433.1925 1433.6113 1441.1451 1442.0712 1453.3658 1454.5374 1461.0683 1461.3971 1473.6240 1474.7225 1480.8750 1481.0696 2850.5602 2856.7860 2860.5666 2862.0819 2875.6801 2875.9867 2983.1197 2983.3594 2986.6857 2987.5987 3018.8652 3019.0201 3023.3841 3024.6197 3030.3663 3031.1399 3076.5803 3076.7407 3080.9739 3081.2252 3092.4544 3092.5396 4.2996 4.2967 4.1087 3.4796 3.4842 4.2913 4.3049 2.8389 2.9058 2.4190 2.5067 1.2439 1.3138 16.2186 2.2953 2.3141 1.9857 2.0176 4.6917 4.6648 2.8286 2.9428 2.2932 2.3238 2.8015 2.8023 3.4844 3.3816 2.5326 2.6059 3.2841 3.2597 1.5982 1.5896 2.2032 2.2028 3.3185 3.1965 2.5888 2.5986 2.0693 2.2210 1.8835 1.7922 1.6854 1.6692 1.6229 1.6039 1.7388 1.7732 3.9924 3.9519 2.5329 2.4800 1.1208 1.1199 2.1519 2.2144 1.4817 1.5058 1.5907 1.5559 1.3224 1.3314 1.2527 1.2521 1.3362 1.3410 1.3057 1.3124 1.3839 1.3818 1.1582 1.1628 1.0834 1.0821 1.0902 1.0910 1.0786 1.0764 1.0589 1.0578 1.0970 1.1004 1.0532 1.0531 1.0665 1.0614 1.0615 1.0663 1.0659 1.0658 1.0638 1.0638 1.0650 1.0653 1.0736 1.0736 1.0888 1.0887 1.0910 1.0908 1.1009 1.1009 1.0990 1.0990 1.0988 1.0988 0.0019 0.0029 0.0043 0.0050 0.0095 0.0287 0.0369 0.0475 0.0541 0.0544 0.0614 0.0385 0.0411 0.6857 0.1415 0.1439 0.1325 0.1356 0.3402 0.3486 0.2396 0.2612 0.2469 0.2550 0.3617 0.3655 0.6256 0.6138 0.6214 0.6412 1.0674 1.0625 0.6465 0.6458 1.0652 1.0657 1.6536 1.6197 1.5208 1.5410 1.3051 1.4019 1.1941 1.1414 1.1050 1.0978 1.1202 1.1143 1.3087 1.3356 3.0261 2.9991 1.9485 1.9103 0.9256 0.9292 1.8801 1.9374 1.4216 1.4479 1.5338 1.5051 1.3380 1.3485 1.2989 1.2989 1.4073 1.4170 1.3826 1.3901 1.5145 1.5168 1.3951 1.4015 1.3111 1.3103 1.3341 1.3368 1.3424 1.3418 1.3318 1.3311 1.4035 1.4101 1.3608 1.3611 5.1059 5.1038 5.1176 5.1464 5.1931 5.1938 5.5778 5.5786 5.5973 5.6021 5.7647 5.7653 5.8638 5.8683 5.9027 5.9051 6.1396 6.1402 6.1466 6.1477 6.1911 6.1918 0.5243 1.4473 0.0485 0.0271 0.0320 0.0051 0.8329 2.4332 1.5252 5.0745 4.7561 0.9823 1.3279 0.0183 47.4616 0.0072 0.4335 0.5869 18.5819 0.8555 1.1209 0.2889 22.9457 4.3564 1.5288 1.4278 49.3125 1.9315 8.2253 3.2354 1.0147 7.8167 0.2307 0.1402 0.5622 1.1557 146.4264 9.9512 67.8157 21.5966 4.6358 0.4028 5.9505 2.0492 12.0604 12.4083 9.7457 3.7212 4.6417 1.0265 8.4798 18.6167 76.2169 17.5791 2.0560 4.8068 0.9620 0.8244 4.9109 12.8755 32.4887 17.1117 4.2930 0.0221 0.8100 0.0798 1.8126 6.0854 39.1295 1.8319 23.1119 7.4221 3.6254 3.1233 8.9193 10.5732 16.4007 5.1948 2.7476 0.4414 37.0530 18.9978 27.1915 0.3193 10.1276 8.0633 112.2819 5.6148 60.6859 60.5409 149.1771 24.6565 14.1903 12.6991 190.9188 2.0900 67.5123 33.3429 23.3567 85.8015 145.1007 1.8406 30.7099 32.0361 27.9446 8.8356 14.4891 7.0471 16 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 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