Gaussian 09 GINC-KIMIK2080 CBGUSER 000125614 EM64L-G09RevD.01 2-Jul-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 266.21169999999984 0 1 AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000125614.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 000125614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 18 18 18 19 19 10 11 14 17 19 40 8 14 27 9 14 28 17 18 35 9 10 20 11 21 12 22 23 24 13 25 26 15 29 30 16 31 32 17 33 34 19 36 37 38 39 1.8119 1.8068 1.2235 1.2281 1.4218 0.9724 1.4505 1.3993 1.0148 1.4498 1.3989 1.0153 1.3874 1.4434 1.0153 1.5449 1.5312 1.0961 1.527 1.0952 1.5197 1.0971 1.0938 1.0947 1.5288 1.0977 1.0979 1.5316 1.0936 1.097 1.5279 1.097 1.0958 1.5195 1.0962 1.0966 1.5178 1.0948 1.0951 1.0948 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 10 19 8 8 14 9 9 14 17 17 18 5 5 5 9 9 10 6 6 6 8 8 11 1 1 1 8 8 12 1 1 1 9 9 23 10 10 10 13 13 25 12 12 12 15 15 29 2 2 5 13 13 13 16 16 31 15 15 15 17 17 33 3 3 7 7 7 7 19 19 36 4 4 4 18 18 38 1 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 40 14 27 27 14 28 28 18 35 35 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 13 25 26 25 26 26 15 29 30 29 30 30 5 6 6 16 31 32 31 32 32 17 33 34 33 34 34 7 16 16 19 36 37 36 37 37 18 38 39 38 39 39 92.7358 107.4647 112.3094 124.5137 122.9288 112.2866 124.0814 123.6282 122.0834 120.017 117.8739 103.9601 114.4887 106.6181 109.9242 110.8236 110.8012 104.0907 111.4469 107.208 110.9177 112.2239 110.7268 103.9247 112.0751 106.5214 115.6933 108.8607 109.2853 105.559 111.1733 107.717 113.4187 110.2589 108.5593 111.5003 110.9847 109.5676 109.3339 108.8976 106.4062 111.2265 110.6722 109.5062 109.0539 109.4015 106.8748 126.4373 126.4516 107.1096 112.3748 109.0969 109.503 108.4652 110.6995 106.5122 113.738 110.1441 109.5908 108.1834 107.896 107.0485 124.8832 123.4134 111.6925 111.558 109.5345 106.417 110.2869 110.26 108.6736 109.3997 108.3687 108.123 111.7844 110.5578 108.5105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 10 10 10 40 40 40 14 14 14 27 27 27 8 8 27 27 14 14 14 28 28 28 9 9 28 28 18 18 35 35 17 17 17 35 35 35 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 6 6 6 8 8 8 21 21 21 1 1 1 8 8 8 22 22 22 10 10 10 25 25 25 26 26 26 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 15 15 33 33 34 34 7 7 7 36 36 36 37 37 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 11 11 11 19 19 19 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 8 12 22 9 23 24 18 38 39 9 10 20 9 10 20 2 6 2 6 8 11 21 8 11 21 2 5 2 5 3 16 3 16 19 36 37 19 36 37 6 11 21 6 11 21 6 11 21 1 12 22 1 12 22 1 12 22 1 23 24 1 23 24 1 23 24 13 25 26 13 25 26 13 25 26 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 3 7 3 7 3 7 4 38 39 4 38 39 4 38 39 -38.4625 -164.0937 76.4314 34.2864 157.6728 -83.5068 57.7065 -64.4009 178.1693 4.4844 124.424 -112.6753 178.891 -61.1693 61.7314 177.2839 -2.2878 2.7747 -176.7971 3.798 -115.8121 122.8742 -175.5148 64.8752 -56.4386 179.2688 -1.1595 -1.4148 178.1569 0.008 178.8411 178.1236 -3.0433 -90.0028 32.3915 149.6953 91.843 -145.7627 -28.4589 -4.7902 115.178 -120.3882 -127.7759 -7.8077 116.6261 109.4044 -130.6274 -6.1936 -84.808 38.4885 161.9695 31.748 155.0444 -81.4745 154.5809 -82.1227 41.3583 95.4435 -26.5069 -148.4851 -20.0352 -141.9856 96.0362 -145.3146 92.735 -29.2432 177.3174 55.1632 -62.0552 58.4164 -63.7377 179.0438 -64.8417 173.0041 55.7857 -178.8586 -57.468 60.1004 -55.7577 65.6328 -176.7987 60.1223 -178.4872 -60.9187 178.855 -60.8145 55.3981 56.5237 176.8542 -66.9332 -60.0426 60.2879 176.5005 -63.0009 58.6288 176.1466 176.3041 -62.0662 55.4516 59.7849 -178.5855 -61.0677 118.859 -59.9943 -3.854 177.2928 -119.3435 61.8033 -61.5053 58.5299 179.5295 176.5336 -63.4312 57.5683 56.5132 176.5484 -62.4521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64007 LenC2= 11473 LenP2D= 36293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.55D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00189 0.00217 0.00385 0.00497 0.00523 0.00592 0.00772 0.00843 0.00991 0.01216 0.01262 0.01532 0.02012 0.02432 0.02693 0.03179 0.03621 0.03757 0.03794 0.04101 0.04188 0.04405 0.04506 0.04561 0.04719 0.04834 0.04950 0.05030 0.05130 0.05318 0.05490 0.05586 0.05774 0.05963 0.06035 0.06248 0.06924 0.07310 0.08308 0.08320 0.08590 0.08767 0.09276 0.09325 0.09551 0.10671 0.10993 0.11621 0.12183 0.12423 0.12648 0.12792 0.13812 0.13912 0.15403 0.15737 0.15843 0.16294 0.16795 0.18984 0.19327 0.19634 0.21505 0.21897 0.22282 0.22667 0.23071 0.23465 0.24076 0.24906 0.25068 0.25419 0.26195 0.26989 0.28688 0.29144 0.29683 0.30040 0.30329 0.31616 0.32375 0.33426 0.33905 0.33940 0.34029 0.34052 0.34084 0.34093 0.34139 0.34156 0.34213 0.34231 0.34275 0.34318 0.34354 0.34417 0.34529 0.34806 0.35071 0.36983 0.39293 0.39572 0.41585 0.42296 0.44415 0.45158 0.45197 0.45877 0.48313 0.52745 0.62055 0.86428 0.93975 RFO step: Lambda=-8.27973355D-08. 1 2 3 0.00178620 0.00000192 0.00000000 0.00000104 0.00000025 0.00000025 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 A75 A76 A77 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 3.60433 3.55748 2.38405 2.40420 2.78137 1.87055 2.76792 2.63799 1.94232 2.76463 2.65413 1.92004 2.61116 2.79297 1.92983 3.00515 2.96829 2.09428 2.92730 2.09827 2.90445 2.09425 2.08227 2.08764 2.92943 2.08972 2.09293 2.93602 2.08541 2.09545 2.92379 2.09186 2.09101 2.90665 2.09708 2.09418 2.91370 2.08841 2.08671 2.09226 2.08327 1.54494 1.89552 1.98633 2.15234 2.12634 1.99614 2.17571 2.11066 2.13294 2.07800 2.07110 1.80264 2.00505 1.93009 1.91550 1.92641 1.88330 1.78366 1.99487 1.93670 1.91506 1.93449 1.89717 1.85411 1.92188 1.85652 1.99679 1.89219 1.93551 1.86447 1.89521 1.90486 1.95813 1.93036 1.90945 1.97284 1.87409 1.91496 1.90650 1.92106 1.87105 1.95890 1.90272 1.92348 1.88936 1.92248 1.86402 2.22737 2.20344 1.85228 1.97718 1.92369 1.90309 1.90184 1.89273 1.86153 1.96444 1.91453 1.92905 1.89011 1.90595 1.85622 2.10769 2.15854 2.01692 1.96631 1.89244 1.88521 1.90439 1.90970 1.90494 1.94788 1.95021 1.83717 1.92004 1.90822 1.89772 -0.65421 -2.82540 1.35935 0.69148 2.80683 -1.39608 1.36026 -0.79785 -2.85472 -0.05506 2.03038 -2.11607 2.88580 -1.31195 0.82478 3.13705 0.00954 0.19284 -2.93466 -0.07794 -2.14534 1.98505 3.10277 1.03538 -1.11742 -3.08028 0.04747 0.02380 -3.13163 0.05328 -3.08092 -3.14040 0.00858 -1.50768 0.60195 2.66416 1.68580 -2.48775 -0.42555 0.07493 2.19811 -1.98964 -2.07117 0.05201 2.14745 2.13850 -2.02150 0.07394 -1.57250 0.55156 2.72145 0.44903 2.57308 -1.54021 2.54893 -1.61020 0.55969 1.45161 -0.62329 -2.76055 -0.53958 -2.61447 1.53145 -2.65761 1.55068 -0.58658 -3.06603 1.11330 -0.91465 1.13069 -0.97317 -3.00111 -1.01597 -3.11982 1.13542 -2.83865 -0.74562 1.29491 -0.75336 1.33967 -2.90298 1.29653 -2.89363 -0.85310 2.59295 -1.55424 0.48360 0.49216 2.62816 -1.61718 -1.54004 0.59595 2.63380 -1.26926 0.83636 2.87767 2.86583 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0.00006 0.00017 0.00005 -0.00025 -0.00003 0.00000 0.00006 0.00009 0.00002 -0.00015 0.00009 -0.00013 0.00007 0.00010 -0.00008 -0.00002 -0.00010 -0.00021 -0.00016 -0.00225 -0.00244 -0.00244 -0.00018 -0.00012 -0.00006 0.00230 0.00237 0.00242 -0.00002 -0.00002 -0.00251 -0.00251 -0.00035 -0.00035 -0.00035 0.00225 0.00225 0.00225 0.00025 0.00025 -0.00224 -0.00224 0.00067 0.00090 0.00003 0.00026 0.00261 0.00272 0.00268 0.00325 0.00335 0.00331 0.00030 0.00028 0.00023 0.00007 0.00005 0.00000 0.00019 0.00017 0.00013 -0.00013 0.00000 -0.00008 -0.00008 0.00005 -0.00003 -0.00020 -0.00006 -0.00014 0.00003 0.00010 -0.00003 0.00003 0.00010 -0.00003 0.00008 0.00015 0.00002 0.00091 0.00079 0.00091 0.00071 0.00059 0.00071 0.00084 0.00072 0.00084 -0.00138 -0.00123 -0.00119 -0.00121 -0.00107 -0.00103 -0.00139 -0.00124 -0.00120 -0.00196 -0.00211 -0.00214 -0.00199 -0.00214 -0.00218 -0.00216 -0.00230 -0.00234 0.00147 0.00160 0.00150 0.00159 0.00172 0.00161 0.00170 0.00183 0.00173 -0.00162 -0.00186 -0.00185 -0.00208 -0.00171 -0.00194 0.00003 0.00018 0.00024 -0.00012 0.00003 0.00008 -0.00018 -0.00003 0.00003 3.60436 3.55760 2.38408 2.40419 2.78133 1.87056 2.76781 2.63788 1.94229 2.76463 2.65420 1.92002 2.61116 2.79318 1.92984 3.00517 2.96822 2.09430 2.92734 2.09828 2.90443 2.09425 2.08224 2.08763 2.92946 2.08972 2.09294 2.93610 2.08542 2.09540 2.92365 2.09186 2.09101 2.90665 2.09709 2.09422 2.91373 2.08843 2.08669 2.09224 2.08325 1.54490 1.89532 1.98646 2.15267 2.12634 1.99610 2.17577 2.11056 2.13295 2.07803 2.07104 1.80257 2.00529 1.93006 1.91549 1.92636 1.88323 1.78368 1.99485 1.93676 1.91506 1.93446 1.89716 1.85422 1.92188 1.85648 1.99688 1.89206 1.93547 1.86450 1.89517 1.90476 1.95803 1.93043 1.90956 1.97294 1.87417 1.91494 1.90650 1.92102 1.87093 1.95869 1.90274 1.92345 1.88957 1.92247 1.86406 2.22743 2.20344 1.85222 1.97735 1.92359 1.90318 1.90169 1.89273 1.86150 1.96470 1.91462 1.92888 1.89002 1.90589 1.85617 2.10763 2.15855 2.01698 1.96648 1.89249 1.88496 1.90436 1.90970 1.90500 1.94797 1.95023 1.83702 1.92012 1.90809 1.89779 -0.65411 -2.82549 1.35933 0.69138 2.80662 -1.39624 1.35801 -0.80030 -2.85716 -0.05524 2.03026 -2.11613 2.88810 -1.30958 0.82721 3.13703 0.00952 0.19034 -2.93717 -0.07829 -2.14568 1.98470 3.10502 1.03763 -1.11517 -3.08004 0.04772 0.02156 -3.13387 0.05395 -3.08003 -3.14037 0.00884 -1.50507 0.60467 2.66683 1.68905 -2.48440 -0.42223 0.07522 2.19838 -1.98940 -2.07110 0.05206 2.14746 2.13870 -2.02133 0.07407 -1.57263 0.55156 2.72137 0.44895 2.57314 -1.54023 2.54873 -1.61027 0.55955 1.45164 -0.62319 -2.76058 -0.53955 -2.61437 1.53142 -2.65753 1.55083 -0.58656 -3.06512 1.11409 -0.91374 1.13140 -0.97258 -3.00040 -1.01513 -3.11910 1.13626 -2.84002 -0.74685 1.29372 -0.75457 1.33861 -2.90401 1.29514 -2.89487 -0.85430 2.59099 -1.55635 0.48146 0.49017 2.62602 -1.61936 -1.54220 0.59365 2.63146 -1.26779 0.83796 2.87917 2.86742 -1.31002 0.73119 0.84763 2.95338 -1.28859 0.39449 -2.75497 -1.72532 1.40841 2.54361 -0.60584 -1.08833 1.08691 -3.11340 3.09191 -1.01604 1.06685 1.00876 -3.09919 -1.01630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.009202 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.042705e-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 R40 R41 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 18 18 18 19 19 10 11 14 17 19 40 8 14 27 9 14 28 17 18 35 9 10 20 11 21 12 22 23 24 13 25 26 15 29 30 16 31 32 17 33 34 19 36 37 38 39 1.9073 1.8825 1.2616 1.2722 1.4718 0.9899 1.4647 1.396 1.0278 1.463 1.4045 1.016 1.3818 1.478 1.0212 1.5903 1.5707 1.1082 1.5491 1.1104 1.537 1.1082 1.1019 1.1047 1.5502 1.1058 1.1075 1.5537 1.1036 1.1089 1.5472 1.107 1.1065 1.5381 1.1097 1.1082 1.5419 1.1051 1.1042 1.1072 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A75 A76 A77 10 19 8 8 14 9 9 14 17 17 18 5 5 5 9 9 10 6 6 6 8 8 11 1 1 1 8 8 12 1 1 1 9 9 23 10 10 10 13 13 25 12 12 12 15 15 29 2 2 5 13 13 13 16 16 31 15 15 15 17 17 33 3 3 7 7 7 7 19 19 36 4 4 4 18 18 38 1 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 40 14 27 27 14 28 28 18 35 35 9 10 20 10 20 20 8 11 21 11 21 21 8 12 22 12 22 22 9 23 24 23 24 24 13 25 26 25 26 26 15 29 30 29 30 30 5 6 6 16 31 32 31 32 32 17 33 34 33 34 34 7 16 16 19 36 37 36 37 37 18 38 39 38 39 39 88.5185 108.6053 113.8086 123.3198 121.8304 114.3704 124.6591 120.9322 122.2085 119.0606 118.6653 103.2836 114.8811 110.586 109.7499 110.3754 107.9051 102.1964 114.2977 110.9648 109.7248 110.8382 108.7001 106.2328 110.1156 106.3709 114.4074 108.4144 110.8964 106.826 108.5874 109.1404 112.1925 110.6012 109.4035 113.0356 107.3776 109.7193 109.2345 110.0688 107.2035 112.2365 109.0176 110.2075 108.2525 110.1498 106.8005 127.6189 126.2478 106.1279 113.2839 110.2193 109.0389 108.9675 108.4455 106.6576 112.5543 109.6942 110.5262 108.2952 109.2031 106.3536 120.762 123.6755 115.5611 112.6612 108.4288 108.0146 109.1136 109.4175 109.1448 111.6054 111.7389 105.2619 110.0099 109.3329 108.7312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 11 11 11 10 10 10 40 40 40 14 14 14 27 27 27 8 8 27 27 14 14 14 28 28 28 9 9 28 28 18 18 35 35 17 17 17 35 35 35 5 5 5 10 10 10 20 20 20 5 5 5 9 9 9 20 20 20 6 6 6 8 8 8 21 21 21 1 1 1 8 8 8 22 22 22 10 10 10 25 25 25 26 26 26 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 15 15 33 33 34 34 7 7 7 36 36 36 37 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 10 10 10 11 11 11 19 19 19 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 14 14 14 14 17 17 17 17 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 8 12 22 9 23 24 18 38 39 9 10 20 9 10 20 2 6 2 6 8 11 21 8 11 21 2 5 2 5 3 16 3 16 19 36 37 19 36 37 6 11 21 6 11 21 6 11 21 1 12 22 1 12 22 1 12 22 1 23 24 1 23 24 1 23 24 13 25 26 13 25 26 13 25 26 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 17 33 34 17 33 34 17 33 34 3 7 3 7 3 7 4 38 39 4 38 39 4 38 -37.4833 -161.8837 77.8849 39.619 160.8192 -79.9894 77.9373 -45.7137 -163.5632 -3.1545 116.3322 -121.2418 165.344 -75.1693 47.2567 179.7395 0.5466 11.049 -168.1439 -4.4658 -122.9187 113.735 177.7756 59.3226 -64.0236 -176.4872 2.72 1.3635 -179.4293 3.0527 -176.5239 -179.9317 0.4917 -86.3837 34.4895 152.645 96.5894 -142.5374 -24.3819 4.293 125.9421 -113.9978 -118.6692 2.9799 123.04 122.5273 -115.8236 4.2365 -90.0977 31.6018 155.9277 25.7274 147.4269 -88.2473 146.0428 -92.2577 32.0681 83.1709 -35.7118 -158.168 -30.9156 -149.7982 87.7456 -152.2696 88.8477 -33.6085 -175.6708 63.7872 -52.4054 64.7836 -55.7583 -171.9509 -58.2108 -178.7527 65.0547 -162.6425 -42.7206 74.1929 -43.1642 76.7577 -166.3287 74.2856 -165.7926 -48.879 148.5651 -89.0514 27.7084 28.1989 150.5823 -92.6578 -88.2379 34.1455 150.9054 -72.7232 47.9199 164.8785 164.2001 -75.1568 41.8018 48.4683 169.1114 -73.93 22.6955 -157.7417 -98.7478 80.815 145.8364 -34.6008 -62.3588 62.2648 -178.3981 177.1604 -58.216 61.121 57.8078 -177.5686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.21169999999984 AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.770608 0.000000 7.529536 6.980570 0.000000 6.499547 3.799896 4.456668 0.000000 3.318492 2.342820 5.346537 3.606919 0.000000 3.428875 2.342570 7.341694 5.454467 2.250919 0.000000 7.210979 6.169575 2.319909 2.869683 4.919820 7.121480 0.000000 2.638733 3.545843 5.518919 4.861795 1.450527 2.362091 5.582019 0.000000 2.660207 3.545083 6.945257 5.934604 2.360533 1.449826 7.035709 1.544939 0.000000 1.811941 4.642820 5.796627 5.519821 2.507944 3.519175 5.765743 1.531170 2.518647 0.000000 1.806850 4.513986 8.000884 6.989312 3.417388 2.460248 7.983611 2.530463 1.527033 2.619229 0.000000 2.768064 5.058728 5.118811 4.930975 2.929031 4.587848 4.750682 2.582923 3.869234 1.519662 4.028214 0.000000 4.151751 5.546329 3.658317 4.544270 3.327532 5.287392 3.648011 3.065908 4.573158 2.519834 5.093892 1.528797 0.000000 3.768302 1.223521 6.520544 4.099621 1.399303 1.398867 5.995122 2.367082 2.365821 3.535906 3.426721 4.170611 4.721465 0.000000 5.290529 6.397806 3.505928 4.537162 4.429066 6.549211 2.970364 4.480206 5.991482 3.878826 6.458162 2.525603 1.531634 5.778847 0.000000 6.639882 7.238547 2.423248 4.804393 5.339852 7.502008 2.406671 5.414751 6.957691 5.061400 7.617787 3.894171 2.542031 6.683951 1.527875 0.000000 7.061047 6.679821 1.228090 3.906293 5.038754 7.198341 1.387402 5.345619 6.850589 5.425102 7.776991 4.483809 3.092634 6.267100 2.551915 1.519462 0.000000 7.932775 5.961053 2.864525 2.399706 5.180483 7.217815 1.443373 6.049346 7.363588 6.548960 8.483090 5.742986 4.737840 6.009880 4.320792 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9.107533 5.819815 7.136574 6.658895 5.918621 4.739970 4.587411 2.350455 1.800306 0.000000 8.092590 4.744572 2.948633 2.144591 4.988030 6.675662 2.796906 6.300917 7.321184 6.990403 8.503427 6.281793 5.824425 5.287877 5.150840 4.493899 3.146929 2.184372 1.107179 6.442956 7.841175 7.806241 9.047110 9.271699 5.567650 7.123339 4.101286 7.291255 5.356081 6.805295 6.056724 4.633989 5.277256 4.656854 3.555711 2.497704 3.092888 0.000000 9.629705 5.889135 4.222607 2.058119 6.301115 7.830187 3.451174 7.568234 8.503714 8.441549 9.823483 7.857675 7.253089 6.504693 6.632235 5.699790 4.284844 2.172122 1.102418 7.542539 8.850715 9.180239 10.356246 10.544147 7.227916 8.756484 5.447866 8.371944 6.633994 8.150946 7.531215 6.271773 6.278503 5.795082 4.035983 2.504048 2.489319 1.795854 0.000000 9.480649 6.875388 4.200661 0.989852 6.758580 8.678861 2.826967 7.918389 9.152314 8.278394 10.196886 7.231067 6.520443 7.299943 5.370305 4.457697 3.640094 2.814392 2.018847 7.999272 9.728653 9.001438 10.831174 10.903232 6.611183 7.860054 5.783623 9.375400 6.302018 7.351657 5.957020 4.945034 5.260346 4.049633 2.883731 3.783490 3.211586 2.328174 2.870974 0.000000 0.5553454 0.1657972 0.1378177 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= 237 238 238 238 238 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 12880 NPrTT= 64007 LenC2= 11181 LenP2D= 35006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.61D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1256.24901293392 -1256.15005931997 0.098953613950 -1256.56228256478 -0.412223244804 -1256.57275584884 -0.010473284065 -1256.69154719880 -0.118791349959 -1256.69928437555 -0.007737176744 -1256.69995616632 -0.000671790775 -1256.70011695358 -0.000160787255 -1256.70012730132 -0.000010347748 -1256.70005394777 0.000073353556 -1256.70005559379 -0.000001646020 -1256.70005546778 0.000000126005 -1256.70005571768 -0.000000249893 -1256.70005572755 -0.000000009870 -1256.70005572919 -0.000000001645 -1256.70005572928 -0.000000000085 -1256.70005572925 0.000000000025 -1256.70005572818 0.000000001070 -1256.70005572928 -0.000000001102 -1256.70005573 19 1.252939887041e+03 -6.326751072168e+03 2.129296427004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74949093e-01 1.86315207e+00 -3.04878890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015990747 0.015516684 0.053983643 0.006946275 -0.045294056 0.021760572 0.005827064 -0.014755393 -0.049197426 -0.015767868 -0.019386584 0.023230427 -0.009336232 -0.001805128 0.003616684 0.010287371 -0.002288102 0.003413894 -0.000816991 0.004753699 -0.003037717 0.020912668 -0.001533130 -0.010246356 -0.018146517 -0.014655847 -0.011406631 0.006392095 0.004708580 -0.010291455 -0.008622468 0.009125925 -0.017769330 0.001899079 -0.000083288 -0.000752413 0.002816256 0.004006181 0.005773225 -0.004504164 0.019413565 -0.008263220 -0.002762747 0.004160668 -0.004120868 0.007381204 0.006188208 -0.000570860 -0.008622264 0.017148968 0.047435360 0.011329236 -0.008549096 -0.005390444 0.005676110 -0.003210073 -0.014558043 0.000843375 0.008018924 -0.009278469 -0.000030659 0.007641345 -0.008894898 0.002587138 0.004135729 -0.007356653 -0.001123577 -0.003376788 0.002701551 -0.004804518 0.003387523 -0.006486932 -0.003127387 -0.005053729 0.004090322 -0.001462243 0.005309686 0.002899917 -0.001767854 -0.005248973 -0.000108422 0.002239459 -0.002226401 0.001973770 0.001072619 -0.007024904 -0.005697355 0.000917606 0.003840408 -0.006038600 -0.000908244 0.005669939 0.003978919 -0.000447929 -0.004730286 0.007341569 -0.000363018 0.002154411 -0.004148563 0.005928927 0.003351762 0.004623772 0.002065698 0.004613886 0.003166148 0.004004345 0.000756003 -0.005580728 0.002417867 -0.008308313 0.002810234 0.001338062 0.003793055 -0.012725977 -0.000594783 -0.005553624 0.000925128 -0.003682245 0.015388564 0.008196224 0.053983643 0.012023573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.73403616155 -1256.73405065828 -0.000014496728 -1256.73405047242 0.000000185858 -1256.73405075795 -0.000000285523 -1256.73405079057 -0.000000032618 -1256.73405079658 -0.000000006017 -1256.73405079697 -0.000000000389 -1256.73405079696 0.000000000014 -1256.73405080 8 1.251543088235e+03 -6.222052927760e+03 2.078572977840e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.064392 -18.764590 -18.752466 -18.700859 -14.047902 -13.998950 -13.988543 -10.020875 -9.996646 -9.954183 -9.949130 -9.948322 -9.945779 -9.929565 -9.927076 -9.924451 -9.907426 -9.896851 -9.895169 -7.665405 -5.688543 -5.684683 -5.674031 -0.966366 -0.932356 -0.931076 -0.862855 -0.860029 -0.790668 -0.754953 -0.737283 -0.703905 -0.683239 -0.645946 -0.644106 -0.600268 -0.573696 -0.556254 -0.547563 -0.537884 -0.528263 -0.509754 -0.473151 -0.460029 -0.458575 -0.446893 -0.436290 -0.427822 -0.426248 -0.413337 -0.405396 -0.398381 -0.384045 -0.374131 -0.372474 -0.360782 -0.354303 -0.353231 -0.348677 -0.340376 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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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 0.74106 1.22733 0.97802 1.00814 1.07252 0.87821 1.79049 1.80882 1.79565 0.21259 0.20974 0.21188 0.59227 0.82773 0.65783 0.38539 0.86497 0.54049 1.13250 0.85924 0.97178 0.84100 1.25799 1.05115 1.07847 0.43880 0.27519 0.37709 1.13243 0.85930 0.96151 0.86957 1.09229 1.24699 1.06416 0.24952 0.40850 0.40516 1.13238 0.85949 0.94759 0.90771 1.14572 1.16281 1.12265 0.42783 0.38943 0.35467 1.15909 0.83122 0.81521 0.74289 1.00797 0.95771 1.16493 0.24328 0.12885 0.40762 1.15909 0.83128 0.81756 0.70067 0.98852 0.98635 1.15681 0.20999 0.16782 0.39014 1.15919 0.83112 0.82486 0.72008 0.97447 0.98283 1.14704 0.12812 0.16570 0.46198 1.17441 0.81409 0.73073 0.56812 0.85323 0.83046 0.88835 0.11786 0.02046 0.09404 1.17440 0.81412 0.73316 0.55006 0.86821 0.79031 0.91570 0.05188 0.01762 0.16250 1.17448 0.81396 0.71337 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0.51149 0.26852 0.49514 0.19212 0.50641 0.25180 0.51255 0.26041 0.51191 0.24974 0.51521 0.25722 0.49033 0.17173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.196870 -0.283202 -0.289427 -0.450273 -0.458773 -0.408230 -0.395379 -0.091754 -0.077954 -0.469941 -0.693777 -0.379559 -0.413895 0.165993 -0.369316 -0.561901 0.292479 -0.356973 -0.317731 0.254482 0.246071 0.261503 0.257398 0.249070 0.240313 0.217544 0.395156 0.311339 0.247647 0.206275 0.212227 0.212789 0.245498 0.219994 0.312745 0.241786 0.227040 0.238356 0.227568 0.337945 0.00000 1.44329022e+00 2.16474432e+00 -1.39129562e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6685 5.5022 -3.5363 7.4992 -104.7874 -135.8633 -118.6465 9.9124 10.2981 5.2624 14.9783 -16.0976 1.1192 9.9124 10.2981 5.2624 46.7772 1.4902 -31.3524 34.3084 21.1515 -78.8448 35.5584 -9.2939 -43.3067 32.7127 -6613.5570 -2713.0197 -591.5504 1348.4095 -241.0160 887.2194 39.5045 -250.3011 -58.3555 -1871.0130 -1240.0543 -552.6056 105.5678 -161.6235 275.7474 0 -1256.7340508 8.204E-9 2.295E-5 11.1360142,-11.9681409,0.8321267,7.3696269,7.6563716,3.9124426 C01[X(C12H21N3O3S1)] 1.4432902 2.1647443 -1.3912956 @ -0.000013017 0.000016088 0.000018884 -0.000008989 0.000016684 0.000001361 -0.000005089 0.000009425 0.000022451 -0.000016875 -0.000041375 0.000019934 0.000013133 0.000008892 -0.000083697 -0.000033752 0.000049770 0.000048244 -0.000002295 0.000020961 -0.000033450 0.000013651 0.000004972 0.000038007 -0.000001363 -0.000028380 -0.000004654 0.000038400 0.000010622 -0.000027091 -0.000006299 0.000014842 -0.000017700 0.000007851 0.000001256 -0.000024166 0.000018586 -0.000004391 0.000022076 0.000021037 -0.000034480 0.000014309 0.000042125 -0.000031499 -0.000031437 -0.000065712 0.000078473 -0.000001955 -0.000007671 -0.000064263 -0.000014131 -0.000015942 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AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000125614 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.21169999999984 0 1 AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32720.inp" -scrdir="/scratch/" chk=000125614-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000086 0.118972 0.027259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.141623e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.2028173707 240 552 240 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.21169999999984 AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913890 0.000000 5.910250 4.162806 0.000000 9.907661 6.884940 4.425723 0.000000 3.539343 2.385435 2.943134 6.947179 0.000000 3.423713 2.378993 5.103485 8.771969 2.238440 0.000000 8.095688 6.176153 2.307854 3.006782 5.246030 7.369125 0.000000 2.789286 3.615988 3.856185 8.153715 1.464718 2.377443 6.084645 0.000000 2.762570 3.619789 5.210769 9.313348 2.396812 1.462981 7.474691 1.590254 0.000000 1.907327 4.674351 4.421869 8.683829 2.559031 3.487710 6.522166 1.570750 2.585404 0.000000 1.882535 4.710474 6.326646 10.462303 3.549541 2.530796 8.596709 2.567355 1.549062 2.645027 0.000000 2.831350 4.949644 3.790657 7.764745 2.919067 4.464990 5.665039 2.612416 3.905761 1.536968 4.060303 0.000000 4.263267 5.554437 3.081544 7.044915 3.382717 5.327813 4.577402 3.184523 4.727889 2.574877 5.187308 1.550190 0.000000 3.885365 1.261583 3.933898 7.390360 1.395961 1.404507 6.157162 2.396856 2.410122 3.536597 3.574260 4.057370 4.733420 0.000000 5.393660 5.999758 2.901716 6.030356 4.209975 6.321763 3.785900 4.448747 5.986023 3.931532 6.499369 2.576796 1.553672 5.458652 0.000000 6.651575 6.388335 2.480849 5.032425 4.753168 6.982702 2.471678 5.160667 6.729078 5.024058 7.501077 3.889942 2.590009 5.984974 1.547202 0.000000 6.755261 5.394966 1.272249 3.994485 4.118609 6.324402 1.381768 4.856943 6.315796 5.169460 7.338846 4.285758 3.228018 5.180865 2.566178 1.538133 0.000000 8.707310 5.938168 2.825323 2.492962 5.487841 7.388006 1.477976 6.496219 7.698449 7.224275 8.977269 6.570327 5.648418 6.134986 5.047899 3.870441 2.504139 0.000000 8.975283 5.683764 3.424468 1.471835 5.784274 7.526840 2.513513 7.013095 8.090529 7.731708 9.332123 7.012688 6.349788 6.170504 5.614063 4.675690 3.327043 1.541864 0.000000 3.694016 4.304598 3.805532 8.180688 2.124884 3.153378 5.853136 1.108247 2.232564 2.183081 3.281768 3.110046 3.182650 3.150919 4.523498 4.993814 4.696008 6.265820 7.005850 0.000000 3.702784 4.255013 5.697089 9.810993 3.114965 2.129702 7.866384 2.240104 1.110357 3.356436 2.176099 4.734890 5.335696 3.119671 6.664351 7.254513 6.785087 8.001287 8.516053 2.372342 0.000000 2.461223 5.647371 5.060141 9.407349 3.443748 4.234465 7.014458 2.189794 3.048315 1.108232 2.923276 2.192150 2.827833 4.455322 4.330696 5.363133 5.676449 7.788352 8.459276 2.335164 3.535491 0.000000 2.465867 4.862918 7.110866 11.071727 4.220868 2.683363 9.410675 3.490217 2.214319 3.641392 1.101889 4.950527 6.171175 3.895488 7.403143 8.424924 8.183400 9.699739 9.929059 4.260800 2.737187 3.995605 0.000000 2.475516 5.682248 6.893978 11.173109 4.289797 3.443479 9.095734 3.051476 2.196432 2.975375 1.104734 4.477062 5.458626 4.494088 6.891580 7.874009 7.827184 9.538505 10.034956 3.460189 2.371772 2.826053 1.800948 0.000000 3.003029 4.201819 3.448331 7.142375 2.557263 4.153440 5.400948 2.791552 3.969912 2.144849 4.253710 1.105831 2.180692 3.510609 2.688892 3.935254 4.072782 6.188529 6.404962 3.499853 4.916625 3.080507 4.987924 4.902584 0.000000 2.933229 5.849117 4.750796 8.483657 3.959232 5.282525 6.445642 3.555044 4.668186 2.176604 4.485927 1.107530 2.192716 4.987083 2.946406 4.430147 5.085499 7.460241 7.860975 4.065996 5.522007 2.562378 5.314869 4.814687 1.781562 0.000000 4.294460 2.717016 1.923103 5.984017 1.027832 3.210870 4.226313 2.203588 3.382274 3.062477 4.516906 2.956345 3.017360 2.125701 3.557451 3.885983 3.119437 4.514198 4.852355 2.540865 4.003754 3.894237 5.229353 5.197079 2.524086 4.031855 0.000000 4.010503 2.676794 5.992084 9.422212 3.201941 1.016040 8.223160 3.370403 2.205292 4.397080 2.942875 5.396135 6.326883 2.114719 7.288924 7.951456 7.235072 8.133719 8.163517 4.106824 2.637924 5.111014 2.703901 3.845893 5.030663 6.148235 4.130779 0.000000 4.525074 5.066767 2.434342 6.686236 2.843660 4.874449 4.095234 2.721098 4.308127 2.688304 5.065460 2.176194 1.103552 4.237326 2.169271 2.607186 2.783905 4.993839 5.819751 2.467886 4.769584 2.950401 6.061278 5.339276 2.617458 3.085185 2.391717 5.888751 0.000000 4.635754 6.542414 4.009482 7.888831 4.267206 6.049131 5.246958 3.754953 5.227349 2.950583 5.527427 2.195492 1.108863 5.627906 2.197819 3.082353 3.984003 6.397280 7.240592 3.561013 5.716267 2.777964 6.569565 5.587054 3.092414 2.468275 4.000562 7.046835 1.776174 0.000000 5.834108 6.994089 3.986315 6.709497 5.191215 7.214669 4.564854 5.283153 6.789175 4.502876 7.116514 3.074669 2.197290 6.429631 1.106965 2.175446 3.494321 5.924588 6.475228 5.365336 7.486667 4.762774 8.024286 7.434818 3.327480 3.051168 4.616107 8.173968 3.046463 2.397293 0.000000 5.207712 5.417049 2.816923 5.644528 3.963479 6.012939 3.884621 4.476184 5.906439 4.017464 6.411044 2.598429 2.181718 5.038728 1.106516 2.168313 2.707192 4.997755 5.259761 4.783074 6.705746 4.658505 7.203157 6.962945 2.253810 2.972184 3.309554 6.918815 2.720831 3.058611 1.775379 0.000000 6.974693 7.003398 3.047714 5.738644 5.162016 7.344301 2.899727 5.329922 6.910414 5.205429 7.688476 4.252001 2.749122 6.472145 2.186910 1.109728 2.160785 4.252680 5.323265 4.946448 7.298717 5.326923 8.681961 7.917004 4.543875 4.782125 4.365609 8.340031 2.631867 2.884187 2.613432 3.083198 0.000000 7.531496 7.172821 3.294227 4.745225 5.723005 7.951888 2.597236 6.211660 7.768633 5.997736 8.500796 4.740100 3.532084 6.888086 2.196435 1.108194 2.171464 4.059446 4.723128 6.093254 8.332728 6.352823 9.399205 8.900461 4.700977 5.129055 4.824847 8.899117 3.694274 3.940543 2.413056 2.607881 1.775422 0.000000 8.806475 7.163211 3.215162 3.167317 6.149268 8.313594 1.021222 6.898271 8.345643 7.195482 9.405948 6.228214 5.022285 7.119815 4.052175 2.589235 2.079185 2.162254 3.111801 6.627020 8.738029 7.613097 10.256141 9.858470 6.038663 6.900477 5.134580 9.189075 4.670801 5.554558 4.625464 4.263578 2.885708 2.337937 0.000000 8.208276 5.295202 2.537556 3.434918 4.838437 6.609828 2.106761 5.813086 6.914946 6.724493 8.275091 6.292448 5.448679 5.430447 5.153817 4.123077 2.649278 1.105137 2.171308 5.520067 7.121945 7.268211 8.982945 8.812365 5.953147 7.273713 3.943875 7.335319 4.634199 6.202969 6.134204 5.143263 4.397073 4.576033 2.960252 0.000000 9.723083 6.959457 3.830108 2.728671 6.498295 8.370021 2.100761 7.433035 8.636047 8.172883 9.943944 7.528279 6.490859 7.153984 5.862083 4.530360 3.344152 1.104236 2.174564 7.099415 8.857989 8.660693 10.689623 10.452325 7.216004 8.401008 5.538685 9.107533 5.819815 7.136574 6.658895 5.918621 4.739970 4.587411 2.350455 1.800305 0.000000 8.092590 4.744572 2.948632 2.144591 4.988030 6.675662 2.796906 6.300917 7.321183 6.990402 8.503426 6.281792 5.824425 5.287876 5.150840 4.493899 3.146929 2.184373 1.107179 6.442956 7.841175 7.806241 9.047109 9.271699 5.567649 7.123339 4.101285 7.291254 5.356080 6.805296 6.056723 4.633990 5.277257 4.656854 3.555712 2.497703 3.092888 0.000000 9.629705 5.889135 4.222607 2.058119 6.301115 7.830187 3.451174 7.568234 8.503714 8.441549 9.823484 7.857675 7.253089 6.504693 6.632235 5.699791 4.284844 2.172122 1.102418 7.542539 8.850715 9.180239 10.356246 10.544146 7.227915 8.756484 5.447866 8.371943 6.633994 8.150947 7.531215 6.271773 6.278503 5.795082 4.035983 2.504048 2.489319 1.795855 0.000000 9.480649 6.875389 4.200661 0.989852 6.758580 8.678861 2.826967 7.918389 9.152313 8.278393 10.196886 7.231067 6.520443 7.299943 5.370304 4.457697 3.640093 2.814392 2.018846 7.999271 9.728653 9.001438 10.831174 10.903232 6.611183 7.860054 5.783622 9.375400 6.302018 7.351657 5.957020 4.945035 5.260346 4.049633 2.883731 3.783489 3.211585 2.328174 2.870974 0.000000 C12H21N3O3S 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 0 266.21169999999984 AuxInfo=1/0/N:13,15,12,16,18,19,11,9,10,17,8,14,7,6,5,4,3,2,1/CRV:10.3,12.3,17.1,18.1/rA:40SO1O1ONNNCCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6s8;s1s8;s1s9;s10;s12;s2s5s6;s13;s15;s3s7s16;s7;s4s18;s8;s9;s10;s11;s11;s12;s12;s5;s6;s13;s13;s15;s15;s16;s16;s7;s18;s18;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5553454 0.1657972 0.1378177 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= 12880 NPrTT= 64007 LenC2= 11181 LenP2D= 35006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.61D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1256.29939199077 -1256.12824143983 0.171150550942 -1256.58263308747 -0.454391647642 -1256.61828369677 -0.035650609304 -1256.72002407630 -0.101740379530 -1256.73237608947 -0.012352013170 -1256.73370673310 -0.001330643627 -1256.73392677076 -0.000220037659 -1256.73393972172 -0.000012950961 -1256.73398370090 -0.000043979182 -1256.73398393319 -0.000000232290 -1256.73398425735 -0.000000324158 -1256.73398458878 -0.000000331429 -1256.73398465978 -0.000000070996 -1256.73398466181 -0.000000002036 -1256.73398466196 -0.000000000146 -1256.73398466205 -0.000000000088 -1256.73398466204 0.000000000005 -1256.73398466 18 1.251543497143e+03 -6.222053793942e+03 2.078573494766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208079. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.27D+02 5.50D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.39D+01 2.19D+00. 120 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.82D-01 4.85D-02. 120 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D-04 7.78D-04. 72 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 9.14D-09 1.11D-05. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.05D-12 8.30D-08. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.58D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.119 -2.821 174.172 1.467 -0.819 131.795 320.116 -13.088 288.275 4.378 6.915 240.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3323.900S Sun Jul 2 07:51:50 2017 -88.06438 -18.76461 -18.75245 -18.70086 -14.04790 -13.99894 -13.98852 -10.02087 -9.99663 -9.95418 -9.94912 -9.94833 -9.94578 -9.92956 -9.92707 -9.92444 -9.90742 -9.89684 -9.89516 -7.66539 -5.68853 -5.68467 -5.67401 -0.96636 -0.93235 -0.93109 -0.86285 -0.86003 -0.79067 -0.75495 -0.73728 -0.70390 -0.68324 -0.64594 -0.64410 -0.60027 -0.57369 -0.55625 -0.54756 -0.53788 -0.52826 -0.50975 -0.47315 -0.46003 -0.45858 -0.44689 -0.43629 -0.42782 -0.42624 -0.41334 -0.40539 -0.39838 -0.38404 -0.37413 -0.37247 -0.36078 -0.35430 -0.35323 -0.34867 -0.34037 -0.33540 -0.32682 -0.32354 -0.31406 -0.31189 -0.29461 -0.28729 -0.28450 -0.28024 -0.26655 -0.24705 -0.22647 -0.21880 -0.19351 -0.18532 -0.18490 -0.17964 -0.04412 -0.00401 0.02217 0.03399 0.03848 0.04892 0.06601 0.07376 0.08700 0.08721 0.09447 0.10255 0.10695 0.10875 0.11035 0.11655 0.12271 0.13388 0.13761 0.14215 0.14684 0.14767 0.15682 0.15865 0.16353 0.16844 0.17258 0.17447 0.17679 0.19034 0.19703 0.20002 0.20981 0.21689 0.21916 0.22575 0.23406 0.24362 0.25368 0.26089 0.26843 0.27134 0.28245 0.28638 0.28945 0.29637 0.30133 0.31076 0.31603 0.31983 0.32666 0.33433 0.33856 0.35158 0.36280 0.37375 0.37572 0.38012 0.38516 0.38930 0.39349 0.40076 0.40478 0.41744 0.42502 0.44213 0.44888 0.44976 0.45776 0.47050 0.47759 0.49472 0.50147 0.50740 0.51817 0.52588 0.54235 0.55598 0.57549 0.58991 0.60916 0.61751 0.62712 0.64634 0.64920 0.65836 0.68326 0.70683 0.71426 0.75007 0.76119 0.78347 0.78544 0.79906 0.81719 0.81923 0.82859 0.83790 0.84654 0.85816 0.86933 0.88251 0.88560 0.90120 0.92433 0.92941 0.93537 0.94936 0.96184 0.97917 0.98423 1.00583 1.03869 1.04103 1.04478 1.06027 1.07519 1.08359 1.09718 1.10231 1.11815 1.12761 1.13774 1.15373 1.16708 1.21268 1.22359 1.24662 1.29979 1.32613 1.33881 1.37443 1.40212 1.46061 1.50867 1.52443 1.58179 1.61813 1.68703 1.73382 5.16124 5.16956 5.26802 7.45175 22.39231 22.40965 22.47098 22.47288 22.53221 22.57832 22.59251 22.60776 22.63148 22.65765 22.67460 22.68733 31.47538 31.49436 31.54090 41.46403 41.55262 41.57907 191.69602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.196921 -0.283189 -0.289461 -0.450249 -0.458791 -0.408324 -0.395354 -0.091576 -0.077859 -0.470204 -0.693866 -0.379447 -0.413870 0.166078 -0.369299 -0.561809 0.292458 -0.356994 -0.317766 0.254504 0.246083 0.261521 0.257379 0.249061 0.240264 0.217544 0.395104 0.311327 0.247654 0.206264 0.212208 0.212773 0.245471 0.219989 0.312727 0.241769 0.227051 0.238380 0.227570 0.337959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N N N C C C C C C C C C C C C 0.196921 -0.283189 -0.289461 -0.112291 -0.063687 -0.096997 -0.082626 0.162928 0.168223 -0.208682 -0.187426 0.078361 0.040048 0.166078 0.055682 -0.096349 0.292458 0.111827 0.148184 0.00000 -6.06466079e-01 2.22474250e+00 1.84025948e+00 2.08118810e+02 -2.82142409e+00 1.74171819e+02 1.46714085e+00 -8.19222322e-01 1.31794527e+02 -11.4731 -6.8232 -4.0354 -0.0018 0.0011 0.0015 12.7904 24.4900 32.0509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6640 23.6670 31.8590 54.0781 67.8328 73.4737 83.3877 90.4401 107.3615 126.3895 157.1306 180.0561 214.9274 226.3753 247.3862 267.2328 269.4323 282.9149 325.1857 331.4503 361.0191 373.2826 424.8627 472.4423 487.3239 513.1728 534.6629 577.3777 583.1239 595.9947 634.8269 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