Gaussian 09 GINC-KIMIK2101 CBGUSER 000156334 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12086.inp" -scrdir="/scratch/" chk=000156334.chk nprocshared=8 mem=21GB #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 000156334 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 3 13 16 42 16 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 15 37 38 39 40 41 43 44 1.2362 1.4578 1.4599 1.0199 1.4944 1.5314 1.5312 1.0972 1.0971 1.5302 1.097 1.0971 1.5311 1.0964 1.0965 1.5311 1.0966 1.0967 1.5315 1.097 1.0972 1.5318 1.0967 1.0967 1.5303 1.097 1.0973 1.5297 1.0976 1.0976 1.5295 1.0966 1.0967 1.097 1.0969 1.5204 1.0963 1.0962 1.0947 1.0946 1.0944 1.0955 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 13 13 16 1 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 2 11 11 35 12 12 12 15 15 37 14 14 14 39 39 40 2 2 2 3 3 43 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 42 42 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 3 43 44 43 44 44 110.9528 109.3619 109.6065 112.2846 113.4379 108.7996 109.1491 109.088 109.3943 106.754 113.4243 108.8962 109.0727 109.4266 109.0525 106.7528 111.081 109.5334 109.693 109.7971 109.4253 107.2299 111.2198 109.5489 109.4134 109.7524 109.6168 107.2014 113.4207 109.4359 109.0414 109.0027 108.9663 106.758 111.2107 109.522 109.854 109.5463 109.4146 107.2058 113.4232 109.1649 108.7949 109.3936 109.0955 106.7515 113.1236 108.9859 109.1928 109.4727 109.1123 106.7545 111.197 109.5747 109.4323 109.8514 109.5215 107.1754 111.9522 109.9601 109.7513 108.8994 108.6213 107.5433 111.5016 109.9059 109.8373 109.0296 109.2437 107.22 110.9819 111.0043 110.2698 108.307 108.0856 108.0865 113.4224 110.4174 110.8654 104.9655 108.4138 108.4911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 42 42 42 13 13 13 42 42 42 1 1 1 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 12 12 12 37 37 37 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 35 36 11 35 36 3 43 44 3 43 44 2 43 44 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 179.3784 -59.4281 58.6803 -59.5961 61.5974 179.7058 -178.4176 -60.9305 59.3383 60.7012 178.1883 -61.5429 -122.9266 116.4542 0.6689 -176.966 60.9327 -55.2163 -55.3586 -177.4599 66.3911 60.7806 -61.3208 -177.4698 177.1008 -61.4387 56.0 55.6548 177.1153 -65.4461 -60.7819 60.6786 178.1172 -178.7143 59.7802 -57.4698 -56.9085 -178.4139 64.336 59.5248 -61.9807 -179.2307 179.0905 -58.9622 57.4762 57.7844 179.7317 -63.8298 -59.6515 62.2958 178.7342 178.8542 -59.9231 57.5741 -59.7591 61.4635 178.9607 57.7289 178.9516 -63.5512 -176.959 60.7869 -55.3553 60.8527 -61.4014 -177.5436 -55.3027 -177.5568 66.301 177.1149 -60.8626 55.4048 55.9064 177.9289 -65.8037 -61.3482 60.6742 176.9416 177.0499 -61.3178 55.9269 -60.8232 60.8092 178.0538 55.6144 177.2467 -65.5086 179.26 57.4559 -59.3881 57.5105 -64.2936 178.8624 -58.9847 179.2113 62.3673 -178.4412 -57.4194 60.3134 60.0878 -178.8903 -61.1575 -57.3705 63.6513 -178.6158 -60.1596 60.3447 -179.8997 178.3086 -61.1871 58.5685 61.4306 -178.065 -58.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 8370 LenP2D= 26142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.11D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00223 0.00291 0.00328 0.00351 0.00354 0.00361 0.00364 0.00365 0.00377 0.00393 0.00483 0.00516 0.00700 0.01109 0.03438 0.03443 0.03447 0.03450 0.03457 0.03460 0.03478 0.03519 0.03545 0.03572 0.04593 0.04796 0.04801 0.04804 0.04807 0.04809 0.04814 0.04819 0.04830 0.04849 0.04881 0.05541 0.05598 0.05635 0.06639 0.07577 0.08331 0.08407 0.08441 0.08445 0.08454 0.08457 0.08460 0.08462 0.08471 0.08477 0.09425 0.10130 0.12177 0.12247 0.12274 0.12282 0.12286 0.12296 0.12298 0.12304 0.12314 0.12317 0.12942 0.13389 0.14504 0.16001 0.16006 0.16076 0.17899 0.20790 0.21684 0.21856 0.21908 0.21909 0.21916 0.21930 0.21959 0.22041 0.22122 0.23149 0.24024 0.27634 0.29270 0.29289 0.29308 0.29326 0.29350 0.29379 0.29426 0.29464 0.29805 0.30139 0.31706 0.33081 0.33918 0.33958 0.33978 0.33990 0.33991 0.34000 0.34004 0.34009 0.34015 0.34018 0.34039 0.34050 0.34050 0.34053 0.34063 0.34067 0.34076 0.34094 0.34097 0.34101 0.34123 0.34168 0.34261 0.34280 0.34308 0.35618 0.36364 0.37339 0.42399 0.47442 0.76233 RFO step: Lambda=-1.42373423D-08. 1 2 0.00102032 0.00000041 0.00000025 0.00000017 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 R42 R43 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 A78 A79 A80 A81 A82 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 2.41793 2.79654 2.74034 1.94061 2.93413 2.91982 2.92010 2.09851 2.09803 2.91982 2.09823 2.09810 2.92016 2.09822 2.09824 2.91971 2.09829 2.09759 2.92044 2.09843 2.09811 2.91955 2.09742 2.09780 2.92055 2.09834 2.09821 2.91112 2.09286 2.09982 2.92124 2.09830 2.09826 2.09516 2.10109 2.91811 2.09632 2.09638 2.09092 2.09106 2.08944 2.08732 2.09156 2.07306 1.99055 1.99504 1.96702 1.97888 1.90540 1.90878 1.90577 1.90736 1.85346 1.97772 1.90823 1.90529 1.90785 1.90686 1.85379 1.97800 1.90796 1.90658 1.90868 1.90490 1.85360 1.97642 1.90595 1.90790 1.90657 1.90859 1.85443 1.97976 1.90463 1.90879 1.90597 1.90718 1.85324 1.97289 1.90636 1.90628 1.91034 1.90872 1.85557 1.97806 1.90669 1.90795 1.90538 1.90796 1.85368 1.96310 1.92114 1.90239 1.90192 1.90939 1.86322 1.97914 1.90621 1.90948 1.90547 1.90588 1.85345 1.93453 1.87717 1.95852 1.91142 1.91332 1.86694 1.97210 1.90546 1.90476 1.91211 1.91166 1.85399 1.93618 1.93708 1.94728 1.87781 1.88142 1.88128 1.84441 1.91886 1.96334 1.88028 1.91471 1.93817 -3.03541 -0.94639 1.10219 0.81460 2.90362 -1.33098 -1.35486 0.66969 2.83942 1.07658 3.10113 -1.01233 -2.08113 2.15138 0.03951 3.13536 1.00260 -1.01848 -1.01900 3.13142 1.11034 1.00205 -1.13072 3.13138 3.09649 -1.05288 0.96854 0.96789 3.10170 -1.16006 -1.05258 1.08123 3.10265 3.11566 0.98708 -1.03495 -1.03455 3.12006 1.09803 0.98720 -1.14138 3.11978 3.12825 -1.02582 0.99455 0.99483 3.12394 -1.13887 -1.02604 1.10307 3.12343 3.13956 -1.01234 1.01039 -1.01540 1.11589 3.13861 1.00737 3.13866 -1.12180 3.09374 0.96506 -1.05652 0.96538 -1.16331 3.09830 -1.05484 3.09966 1.07809 3.12212 -1.03664 1.00139 0.99306 3.11749 -1.12767 -1.03327 1.09116 3.12919 3.12827 -1.02573 0.99615 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0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00006 -0.00007 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00024 -0.00004 -0.00005 0.00015 0.00015 0.00004 0.00044 0.00041 0.00038 0.00015 0.00012 0.00009 -0.00004 -0.00001 -0.00003 0.00028 0.00031 0.00029 0.00029 0.00039 0.00017 -0.00052 -0.00047 -0.00049 -0.00048 -0.00044 -0.00045 -0.00049 -0.00044 -0.00046 0.00007 0.00003 0.00005 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00034 -0.00037 -0.00038 -0.00038 -0.00041 -0.00042 -0.00037 -0.00041 -0.00041 -0.00037 -0.00034 -0.00034 -0.00032 -0.00029 -0.00029 -0.00034 -0.00031 -0.00031 -0.00048 -0.00048 -0.00047 -0.00045 -0.00045 -0.00044 -0.00044 -0.00044 -0.00044 0.00000 -0.00002 -0.00004 -0.00003 -0.00006 -0.00008 -0.00004 -0.00006 -0.00009 0.00025 0.00027 0.00025 0.00024 0.00026 0.00024 0.00024 0.00026 0.00024 -0.00022 -0.00020 -0.00019 -0.00019 -0.00018 -0.00016 -0.00018 -0.00016 -0.00015 0.00006 0.00012 0.00014 0.00006 0.00012 0.00014 0.00007 0.00012 0.00014 0.00032 0.00030 0.00031 0.00030 0.00029 0.00030 0.00028 0.00027 0.00028 0.00014 0.00014 0.00013 0.00017 0.00016 0.00016 0.00015 0.00014 0.00014 2.41802 2.79650 2.74045 1.94058 2.93384 2.91982 2.92010 2.09849 2.09803 2.91984 2.09822 2.09809 2.92017 2.09821 2.09823 2.91972 2.09827 2.09759 2.92044 2.09842 2.09811 2.91955 2.09740 2.09780 2.92056 2.09833 2.09820 2.91115 2.09287 2.09980 2.92125 2.09829 2.09826 2.09514 2.10109 2.91810 2.09631 2.09638 2.09091 2.09106 2.08943 2.08730 2.09156 2.07314 1.99066 1.99506 1.96701 1.97892 1.90540 1.90875 1.90578 1.90733 1.85346 1.97771 1.90822 1.90531 1.90784 1.90688 1.85380 1.97797 1.90795 1.90661 1.90867 1.90491 1.85361 1.97642 1.90596 1.90788 1.90659 1.90857 1.85444 1.97978 1.90465 1.90876 1.90598 1.90717 1.85325 1.97289 1.90638 1.90626 1.91032 1.90873 1.85558 1.97804 1.90671 1.90794 1.90540 1.90794 1.85369 1.96307 1.92114 1.90241 1.90194 1.90939 1.86320 1.97913 1.90622 1.90946 1.90548 1.90588 1.85347 1.93459 1.87710 1.95855 1.91140 1.91332 1.86693 1.97209 1.90544 1.90477 1.91212 1.91166 1.85400 1.93618 1.93707 1.94728 1.87782 1.88142 1.88128 1.84417 1.91882 1.96329 1.88043 1.91486 1.93821 -3.03497 -0.94598 1.10257 0.81476 2.90375 -1.33089 -1.35490 0.66968 2.83938 1.07686 3.10144 -1.01204 -2.08084 2.15177 0.03967 3.13485 1.00213 -1.01897 -1.01948 3.13098 1.10988 1.00156 -1.13116 3.13093 3.09656 -1.05285 0.96859 0.96792 3.10169 -1.16005 -1.05255 1.08123 3.10267 3.11532 0.98671 -1.03533 -1.03493 3.11964 1.09761 0.98682 -1.14178 3.11936 3.12789 -1.02616 0.99421 0.99451 3.12365 -1.13917 -1.02638 1.10276 3.12313 3.13908 -1.01282 1.00991 -1.01585 1.11544 3.13817 1.00692 3.13821 -1.12224 3.09374 0.96503 -1.05656 0.96534 -1.16337 3.09822 -1.05488 3.09959 1.07800 3.12238 -1.03637 1.00165 0.99330 3.11774 -1.12743 -1.03303 1.09141 3.12943 3.12805 -1.02593 0.99596 -1.02569 1.10351 3.12541 0.99517 3.12437 -1.13692 3.13141 1.06307 -0.98018 0.99608 -1.07225 -3.11551 -1.03503 -3.10336 1.13656 3.11709 -1.03372 0.98578 0.98748 3.11985 -1.14383 -1.03201 1.10036 3.11986 -1.05106 1.03563 3.13409 3.10349 -1.09300 1.00546 1.07638 -3.12012 -1.02166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000005 0.004334 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323299e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 3 13 16 42 16 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 35 36 15 37 38 39 40 41 43 44 1.2795 1.4799 1.4501 1.0269 1.5527 1.5451 1.5453 1.1105 1.1102 1.5451 1.1103 1.1103 1.5453 1.1103 1.1103 1.545 1.1104 1.11 1.5454 1.1104 1.1103 1.545 1.1099 1.1101 1.5455 1.1104 1.1103 1.5405 1.1075 1.1112 1.5459 1.1104 1.1104 1.1087 1.1118 1.5442 1.1093 1.1094 1.1065 1.1065 1.1057 1.1046 1.1068 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 A81 A82 13 13 16 1 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 2 2 2 11 11 35 12 12 12 15 15 37 14 14 14 39 39 40 2 2 2 3 3 43 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 16 42 42 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 3 43 44 43 44 44 118.7774 114.0502 114.3071 112.7017 113.3815 109.1712 109.3649 109.1929 109.2835 106.1953 113.3151 109.3336 109.1648 109.312 109.255 106.2144 113.3311 109.3183 109.2388 109.3591 109.1427 106.2032 113.2406 109.203 109.3144 109.2387 109.3543 106.2511 113.4318 109.1274 109.3659 109.2042 109.2734 106.1827 113.0381 109.2263 109.2216 109.4542 109.3618 106.3165 113.3342 109.2451 109.3175 109.1703 109.3182 106.2079 112.4771 110.0735 108.9991 108.9718 109.3997 106.7544 113.3963 109.2177 109.4053 109.1753 109.1991 106.1948 110.8405 107.5539 112.2149 109.5161 109.6251 106.9676 112.9931 109.1748 109.1349 109.5561 109.5298 106.2258 110.9352 110.9864 111.5709 107.5908 107.7972 107.7896 105.6771 109.9426 112.4912 107.7322 109.7051 111.0491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 42 42 42 13 13 13 42 42 42 1 1 1 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 12 12 12 37 37 37 38 38 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 35 36 11 35 36 3 43 44 3 43 44 2 43 44 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 2 35 36 2 35 36 2 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 -173.9163 -54.2244 63.1508 46.6734 166.3653 -76.2595 -77.628 38.3705 162.6866 61.6833 177.6818 -58.0021 -119.2402 123.265 2.2635 179.6431 57.4448 -58.3547 -58.3846 179.417 63.6176 57.413 -64.7854 179.4151 177.416 -60.3253 55.4934 55.4558 177.7145 -66.4668 -60.3086 61.9501 177.7688 178.5141 56.5557 -59.2982 -59.2755 178.7662 62.9123 56.5622 -65.3961 178.75 179.2358 -58.7752 56.9833 56.9998 178.9888 -65.2527 -58.788 63.2011 178.9595 179.8833 -58.0027 57.8909 -58.1783 63.9358 179.8294 57.7178 179.8319 -64.2745 177.2584 55.2936 -60.5339 55.3121 -66.6527 177.5198 -60.4378 177.5973 61.7698 178.8845 -59.3949 57.3755 56.8982 178.6188 -64.6108 -59.2019 62.5188 179.2892 179.2364 -58.7701 57.0753 -58.757 63.2365 179.0818 57.0292 179.0227 -65.132 179.413 60.903 -56.1681 57.068 -61.4419 -178.5131 -59.3066 -177.8166 65.1122 178.5781 -59.245 56.4635 56.5609 178.7379 -65.5536 -59.1462 63.0307 178.7392 -60.2293 59.3294 179.5626 177.8076 -62.6337 57.5995 61.6636 -178.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.352289 0.000000 1.236205 2.469557 0.000000 10.825970 7.562550 10.031365 0.000000 9.553130 6.329454 8.781890 1.531449 0.000000 12.106227 8.875663 11.334340 1.531191 2.560332 0.000000 8.282160 5.003511 7.472196 2.559342 1.530245 3.929486 0.000000 13.349597 10.085165 12.553146 2.524933 3.907239 1.531092 5.081929 0.000000 7.047068 3.845078 6.274799 3.908434 2.526277 5.086221 1.531126 6.398591 0.000000 14.658481 11.418130 13.880720 3.907766 5.119059 2.560060 6.437733 1.531522 7.644766 0.000000 5.771794 2.476398 4.945642 5.086219 3.887565 6.415014 2.527460 7.609324 1.531845 8.949275 0.000000 15.904604 12.643674 15.111601 5.083176 6.438614 3.929288 7.640455 2.559405 8.947582 1.530267 10.167908 0.000000 4.538293 1.457815 3.754675 6.422916 5.080704 7.640443 3.904509 8.932804 2.554807 10.198114 1.529707 11.488068 0.000000 17.172565 13.934909 16.399711 6.395636 7.641684 5.082284 8.944087 3.906189 10.167860 2.524580 11.462813 1.529464 12.721674 0.000000 18.414954 15.162505 17.630959 7.600701 8.939437 6.403784 10.159075 5.078813 11.456241 3.878307 12.686404 2.520996 14.001383 1.520377 0.000000 2.272090 1.459862 1.494369 8.809912 7.484440 10.044040 6.269081 11.325659 4.958658 12.601166 3.775082 13.883186 2.403852 15.124917 16.398823 0.000000 10.954279 7.627255 10.071543 1.097210 2.152255 2.155743 2.758484 2.720612 4.188163 4.166541 5.191671 5.175061 6.584908 6.565115 7.674843 8.920513 0.000000 10.848321 7.662071 10.118452 1.097069 2.156650 2.159568 2.805914 2.766306 4.207286 4.190357 5.220997 5.191531 6.619597 6.554525 7.655008 8.961320 1.761080 0.000000 9.563052 6.498589 8.908340 2.153370 1.097034 2.804089 2.159125 4.225378 2.737554 5.276462 4.158558 6.651229 5.193057 7.748194 9.089300 7.563622 3.054357 2.483161 0.000000 9.731761 6.510883 8.906450 2.155718 1.097138 2.762559 2.154404 4.170035 2.752716 5.216064 4.178131 6.605612 5.194859 7.714629 9.069790 7.561404 2.514925 3.059101 1.760980 0.000000 12.165000 9.045576 11.482790 2.160854 2.817510 1.096406 4.251944 2.164132 5.238589 2.792756 6.628155 4.205838 7.763769 5.176571 6.549534 10.153193 3.061888 2.491647 2.616007 3.116048 0.000000 12.220454 8.980132 11.403683 2.162941 2.777940 1.096473 4.195748 2.159435 5.182431 2.801484 6.572244 4.240343 7.692456 5.235179 6.624536 10.075072 2.521215 3.066290 3.119618 2.527557 1.765374 0.000000 8.466513 5.121714 7.542151 2.803693 2.160345 4.211850 1.096572 5.188195 2.163715 6.595060 2.766150 7.704184 4.178592 9.062312 10.215070 6.434647 2.552945 3.163944 3.064700 2.494570 4.772870 4.375459 0.000000 8.287704 5.120003 7.559163 2.783736 2.158693 4.228853 1.096680 5.215191 2.162067 6.629769 2.747911 7.725788 4.195163 9.076667 10.215050 6.455397 3.063347 2.582516 2.513807 3.060382 4.456371 4.738148 1.765351 0.000000 13.424993 10.105987 12.555471 2.752187 4.169869 2.159989 5.166437 1.097037 6.546250 2.154807 7.655490 2.804284 9.019978 4.225472 5.243109 11.380337 2.489447 3.106111 4.730587 4.335836 3.067621 2.501206 5.037821 5.361202 0.000000 13.360446 10.149234 12.612554 2.734275 4.185109 2.155074 5.196532 1.097232 6.578295 2.154483 7.688387 2.760767 9.067753 4.166828 5.159711 11.436131 3.015563 2.519598 4.407639 4.695226 2.511100 3.060858 5.368540 5.096056 1.761117 0.000000 7.279892 4.129933 6.440288 4.200678 2.763188 5.199819 2.160898 6.570722 1.096737 7.718756 2.161840 9.076871 2.768546 10.231408 11.566636 5.066651 4.392897 4.740868 3.073206 2.534582 5.413924 5.061779 2.501831 3.066732 6.661114 6.921921 0.000000 7.088650 4.148160 6.478960 4.180112 2.749549 5.199505 2.165112 6.581782 1.096708 7.734259 2.160134 9.083761 2.808779 10.229759 11.554358 5.108626 4.705595 4.371181 2.503291 3.076232 5.119009 5.361499 3.070816 2.518522 6.901898 6.705372 1.765557 0.000000 14.790309 11.534587 13.973435 4.219059 5.262667 2.806728 6.633961 2.156870 7.743716 1.097007 9.096119 2.158702 10.273206 2.766946 4.182370 12.662793 4.383902 4.742878 5.485218 5.127575 3.143104 2.601652 6.727164 6.994491 2.485569 3.058382 7.661373 7.881025 0.000000 14.687795 11.531146 13.982451 4.176750 5.229199 2.758962 6.620485 2.152349 7.724681 1.097333 9.083897 2.155121 10.269102 2.720880 4.133598 12.666942 4.684270 4.360778 5.155126 5.383237 2.540181 3.091044 6.948711 6.763227 3.055467 2.512862 7.838600 7.657778 1.761101 0.000000 5.775606 2.711535 5.080194 5.207363 4.171994 6.600976 2.764017 7.702952 2.155313 9.088114 1.097628 10.235756 2.159685 11.566440 12.734092 4.073492 5.375324 5.108616 4.336876 4.707022 6.750887 6.929630 3.119350 2.529491 7.799650 7.624882 3.062430 2.484703 9.362251 9.181779 0.000000 6.047205 2.717252 5.067707 5.185788 4.158784 6.572553 2.723586 7.654884 2.157984 9.042696 1.097642 10.190484 2.155075 11.534046 12.706097 4.068434 5.056522 5.382860 4.677883 4.362227 6.955560 6.679595 2.505747 3.026167 7.543238 7.771596 2.523976 3.062848 9.151368 9.306183 1.761882 0.000000 16.020381 12.712024 15.166056 5.243964 6.647008 4.251820 7.745445 2.816222 9.102786 2.160717 10.253046 1.096603 11.606822 2.163539 2.767115 13.979718 5.102761 5.422995 7.026501 6.756286 4.767554 4.460018 7.652788 7.872989 2.615665 3.114082 9.190973 9.365955 2.492340 3.061968 10.358876 10.157744 0.000000 15.878612 12.661134 15.126443 5.164632 6.582375 4.190699 7.686978 2.772320 9.045307 2.158990 10.194791 1.096728 11.559974 2.159425 2.740595 13.939117 5.312331 5.038279 6.739444 6.921846 4.372947 4.743934 7.797920 7.615521 3.115146 2.520293 9.303361 9.141640 3.063416 2.517308 10.144595 10.246981 1.765119 0.000000 4.578316 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13272 0.85889 0.99597 0.90959 1.16364 1.11708 1.01940 0.33604 0.38434 0.25570 1.15934 0.83098 0.83808 0.74949 0.89118 1.02359 1.14186 0.06513 0.23844 0.31040 1.16039 0.82961 0.95837 0.83180 0.86539 0.90953 0.93059 0.07334 0.23512 0.12999 1.17427 0.81419 0.72492 0.60362 0.86753 0.88413 0.92116 0.04766 0.14372 0.21541 1.17426 0.81418 0.72468 0.60417 0.86818 0.88438 0.92082 0.04860 0.14445 0.21680 1.17427 0.81419 0.72521 0.60291 0.86791 0.88441 0.92129 0.05091 0.13986 0.22150 1.17426 0.81419 0.72520 0.60455 0.86643 0.88438 0.92325 0.04688 0.13699 0.21738 1.17427 0.81419 0.72504 0.60277 0.86806 0.88394 0.92050 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0.51958 0.27898 0.51574 0.27222 0.51576 0.27260 0.51641 0.26645 0.51042 0.23382 0.51238 0.24100 0.51736 0.27462 3.3308 1.8090 -0.6992 3.8543 -149.6149 -103.1562 -100.7265 -12.5796 2.7786 3.6104 -31.7824 14.6763 17.1061 -12.5796 2.7786 3.6104 380.3485 -3.3627 0.6896 -33.8710 107.0411 2.5234 -20.6495 0.0043 -1.5891 -23.1354 -25999.3337 -338.5864 -207.1833 -634.7797 -154.3080 43.1607 4.1150 8.0678 1.7726 -3477.9299 -3447.5938 -79.7759 158.0629 14.3737 0.8692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301230 0.000000 1.279516 2.393843 0.000000 10.497649 7.645605 9.426241 0.000000 9.214217 6.410799 8.086558 1.545100 0.000000 11.752671 8.977190 10.638072 1.545252 2.582666 0.000000 7.981272 5.064259 6.913147 2.581556 1.545101 3.965138 0.000000 13.031438 10.226701 11.962093 2.582068 3.964917 1.545280 5.163330 0.000000 6.704011 3.868144 5.559232 3.963421 2.580402 5.162993 1.545043 6.508382 0.000000 14.301604 11.551140 13.197691 3.966172 5.166175 2.583707 6.511810 1.545429 7.746246 0.000000 5.518182 2.487013 4.472907 5.158719 3.960791 6.506511 2.577275 7.740117 1.544958 9.073527 0.000000 15.574294 12.807256 14.508774 5.164271 6.510531 3.965851 7.745008 2.582436 9.073756 1.545487 10.321184 0.000000 4.281887 1.479864 3.123070 6.492788 5.145462 7.727916 3.948997 9.057572 2.565122 10.310866 1.540498 11.629046 0.000000 16.854586 14.127511 15.759851 6.512876 7.749223 5.167186 9.078732 3.966570 10.328818 2.583713 11.646983 1.545856 12.892928 0.000000 18.120525 15.382109 17.059031 7.740686 9.071648 6.507190 10.320968 5.159049 11.641021 3.961909 12.896564 2.576648 14.198610 1.544196 0.000000 2.362500 1.450126 1.552675 8.968717 7.657854 10.239762 6.396419 11.545272 5.079350 12.822750 3.841708 14.123186 2.521717 15.405107 16.696511 0.000000 10.434642 7.719449 9.440523 1.110481 2.178857 2.179271 2.812498 2.790644 4.244668 4.243679 5.273150 5.252589 6.661474 6.672668 7.784448 9.086386 0.000000 10.755244 7.732754 9.702342 1.110231 2.181182 2.180261 2.807847 2.829934 4.258233 4.262373 5.279612 5.310934 6.684603 6.709155 7.853002 9.082202 1.775815 0.000000 9.477914 6.602885 8.290132 2.180854 1.110334 2.809001 2.180575 4.264958 2.820231 5.289712 4.256563 6.711502 5.279289 7.842265 9.229295 7.755535 3.095496 2.542044 0.000000 9.108916 6.582191 7.979704 2.178614 1.110266 2.813428 2.179784 4.240038 2.798057 5.279240 4.242782 6.667531 5.247287 7.815387 9.173591 7.756923 2.528770 3.095440 1.775947 0.000000 11.983796 9.131975 10.818040 2.180783 2.831474 1.110328 4.264998 2.181336 5.307457 2.807175 6.705817 4.265063 7.838201 5.288350 6.703675 10.332302 3.095396 2.521548 2.602779 3.170118 0.000000 11.657350 9.085721 10.541332 2.179763 2.792471 1.110341 4.242407 2.178539 5.256549 2.817740 6.668507 4.242265 7.777781 5.283090 6.671113 10.296340 2.549891 3.095303 3.099286 2.565172 1.775872 0.000000 7.913694 5.184014 6.949141 2.798682 2.179185 4.246478 1.110366 5.259791 2.179597 6.676804 2.806500 7.793685 4.233541 9.185792 10.343606 6.571522 2.571625 3.110590 3.095425 2.542679 4.791750 4.445504 0.000000 8.310725 5.186397 7.276188 2.821753 2.180357 4.258750 1.109999 5.302966 2.180823 6.704040 2.804558 7.854811 4.244615 9.229183 10.416707 6.543175 3.156146 2.591951 2.528142 3.095536 4.447150 4.782495 1.776186 0.000000 12.961139 10.270168 11.953017 2.815428 4.241076 2.178415 5.276617 1.110440 6.669473 2.179543 7.806989 2.790061 9.164046 4.243689 5.251005 11.622283 2.565980 3.173413 4.787219 4.406576 3.095379 2.525127 5.137116 5.492785 0.000000 13.246850 10.300874 12.190490 2.805101 4.262502 2.181382 5.284150 1.110271 6.703159 2.180315 7.828479 2.831174 9.207948 4.263443 5.300457 11.645646 3.091851 2.597676 4.482354 4.784053 2.545804 3.095440 5.425198 5.189106 1.775667 0.000000 6.570970 4.160724 5.418391 4.242659 2.808674 5.275851 2.179093 6.669523 1.109904 7.813597 2.181971 9.176087 2.786077 10.368897 11.709131 5.244845 4.421232 4.784054 3.149926 2.568156 5.493895 5.133283 2.532569 3.095359 6.762463 7.036463 0.000000 7.044893 4.165037 5.832223 4.257458 2.807805 5.284308 2.179184 6.702960 1.110108 7.835602 2.180926 9.227308 2.802900 10.406152 11.772960 5.209975 4.785272 4.464518 2.591214 3.113915 5.193930 5.425755 3.094765 2.536447 7.036316 6.855916 1.776665 0.000000 14.213079 11.622871 13.106675 4.244851 5.256333 2.792302 6.672849 2.180038 7.792092 1.110393 9.178050 2.179119 10.332098 2.817743 4.246763 12.852478 4.451029 4.786616 5.420559 5.133857 3.092876 2.568815 6.803207 7.036688 2.551598 3.095438 7.701841 7.907131 0.000000 14.515207 11.688569 13.367430 4.265170 5.316101 2.834331 6.712928 2.180925 7.863998 1.110323 9.233329 2.180985 10.414347 2.806537 4.255125 12.916022 4.788071 4.443665 5.205696 5.508923 2.603099 3.179176 7.048933 6.830695 3.095533 2.520353 7.990226 7.796655 1.775965 0.000000 5.965977 2.706524 4.995407 5.305961 4.266887 6.709798 2.827921 7.857175 2.188147 9.233778 1.107496 10.427188 2.170022 11.786517 12.996759 4.057145 5.490065 5.192275 4.457137 4.793336 6.840182 7.043062 3.156369 2.600509 7.979984 7.788778 3.101570 2.536111 9.465959 9.338405 0.000000 5.433222 2.732380 4.542078 5.260496 4.240739 6.672722 2.796704 7.794466 2.177011 9.183219 1.111175 10.347431 2.178300 11.720969 12.904369 4.137688 5.138167 5.434634 4.783353 4.435366 7.044032 6.792456 2.566759 3.116399 7.702991 7.912697 2.537328 3.094471 9.265216 9.471156 1.780663 0.000000 15.496719 12.829471 14.481764 5.279897 6.669047 4.242471 7.811955 2.817136 9.175370 2.179718 10.360236 1.110373 11.696731 2.179492 2.792233 14.171332 5.132688 5.507407 7.041560 6.753071 4.787633 4.407105 7.703163 7.982471 2.566926 3.176158 9.223173 9.457311 2.527319 3.095927 10.514322 10.268160 0.000000 15.764553 12.878287 14.709530 5.285307 6.708997 4.265189 7.835375 2.806829 9.228293 2.182135 10.398449 1.110354 11.760707 2.179787 2.812919 14.219515 5.413234 5.197926 6.873355 7.037721 4.486319 4.787559 7.907716 7.788624 3.092123 2.600511 9.458906 9.359206 3.096336 2.545184 10.387388 10.441666 1.775820 0.000000 4.770064 2.099746 3.560234 6.702472 5.291455 7.839720 4.258045 9.226929 2.817243 10.409383 2.177965 11.779152 1.108709 12.986807 14.337733 2.733848 7.042914 6.839591 5.189848 5.454574 7.792420 7.926327 4.787467 4.451519 9.462099 9.345089 3.140781 2.598743 10.452713 10.394943 2.509916 3.094791 11.948631 11.891116 0.000000 4.103167 2.161108 2.899249 6.649407 5.245383 7.783573 4.224389 9.154673 2.782619 10.340451 2.181715 11.688711 1.111850 12.903435 14.233556 2.871342 6.760176 7.014941 5.442362 5.109286 7.944054 7.674265 4.416259 4.768149 9.214211 9.434802 2.541258 3.111905 10.242657 10.487816 3.091534 2.546280 11.715153 11.922793 1.784638 0.000000 17.043345 14.243935 15.910078 6.701611 7.856363 5.304050 9.227173 4.255795 10.423491 2.821329 11.775440 2.178707 12.981756 1.109323 2.182185 15.488003 7.033014 6.822655 7.793036 7.983330 5.190937 5.498212 9.462080 9.320698 4.779552 4.439410 10.512188 10.383596 3.160766 2.588234 11.869089 11.950800 3.093585 2.525490 12.981612 13.030585 0.000000 16.774701 14.179564 15.677290 6.679820 7.800117 5.263901 9.188291 4.248666 10.354434 2.798975 11.721940 2.178215 12.901564 1.109358 2.181871 15.421933 6.806100 7.046964 7.916608 7.709085 5.427618 5.144495 9.275919 9.466425 4.450048 4.790750 10.276738 10.447471 2.576070 3.105490 11.962122 11.782187 2.541773 3.093452 13.010137 12.817308 1.774546 0.000000 18.083391 15.433755 17.064769 7.853624 9.216842 6.709799 10.405611 5.317464 11.751241 4.278581 12.961477 2.846305 14.284912 2.197683 1.106466 16.768744 7.741115 8.027122 9.500815 9.261941 7.075317 6.800784 10.311208 10.551196 5.175455 5.535956 11.773226 11.983444 4.453470 4.813283 13.103319 12.875577 2.608554 3.186013 14.507050 14.283034 3.108017 2.544283 0.000000 18.327712 15.486187 17.273957 7.865252 9.259017 6.736342 10.433108 5.316246 11.806425 4.289444 13.003092 2.840104 14.351546 2.198388 1.106541 16.823320 7.934395 7.821650 9.392813 9.488001 6.890594 7.069970 10.472042 10.412040 5.454621 5.224305 11.975185 11.922258 4.815823 4.493221 13.010263 13.023159 3.143001 2.623872 14.475740 14.470217 2.551810 3.108496 1.785704 0.000000 19.020747 16.304842 17.939693 8.672427 9.943980 7.363547 11.248280 6.099702 12.522343 4.782408 13.821366 3.540396 15.085474 2.205113 1.105682 17.594990 8.762886 8.816389 10.042701 9.999551 7.477620 7.457503 11.309240 11.369315 6.248217 6.283456 12.555879 12.608947 4.940789 4.939699 13.942582 13.861111 3.813600 3.824967 15.189340 15.091620 2.527828 2.533385 1.787361 1.787335 0.000000 3.287432 1.026925 2.653007 7.680141 6.564249 9.076374 5.136674 10.238774 4.137322 11.617069 2.661658 12.803398 2.117367 14.169939 15.366575 2.093659 7.610153 7.770789 6.913680 6.725540 9.346988 9.184536 5.039118 5.268963 10.176011 10.310294 4.397042 4.660794 11.694151 11.844569 2.896878 2.477496 12.742199 12.867892 2.984763 2.618576 14.359831 14.229244 15.350145 15.464210 16.320229 0.000000 3.088810 2.101325 2.162299 9.050719 7.665822 10.233127 6.529945 11.601691 5.120335 12.809963 4.096820 14.165655 2.663968 15.390416 16.730413 1.104561 9.295127 9.162009 7.609518 7.767791 10.211876 10.287038 6.876476 6.667108 11.777475 11.705751 5.293741 5.018547 12.832645 12.813979 4.284254 4.639701 14.293792 14.269380 2.420261 3.007872 15.399996 15.398749 16.868959 16.864281 17.592114 2.992748 0.000000 2.424025 2.134445 2.189684 9.747422 8.506135 11.075670 7.167748 12.329325 5.952013 13.651826 4.597069 14.911611 3.456589 16.230428 17.487940 1.106808 9.837213 9.775472 8.616596 8.681679 11.176802 11.194989 7.297444 7.195987 12.388896 12.362176 6.215024 6.096864 13.734808 13.750022 4.617813 4.806279 14.948713 14.951919 3.656732 3.921130 16.316513 16.293068 17.552978 17.567749 18.410304 2.485976 1.822984 0.000000 3.5265117 0.0656091 0.0654359 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= 190 190 191 192 193 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 11628 NPrTT= 57036 LenC2= 8332 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.16D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 195 196 196 196 196 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -695.393791967688 -695.472603262752 -0.078811295064 -693.502920522500 1.969682740251 -695.679667079965 -2.176746557464 -695.715648562385 -0.035981482421 -695.676919739516 0.038728822869 -695.843850091646 -0.166930352130 -695.848404476927 -0.004554385280 -695.848735760412 -0.000331283485 -695.848863997268 -0.000128236856 -695.848909379159 -0.000045381892 -695.848953282676 -0.000043903517 -695.848956908612 -0.000003625936 -695.849288146240 -0.000331237627 -695.849288242008 -0.000000095769 -695.849288203327 0.000000038681 -695.849288251822 -0.000000048495 -695.849288255105 -0.000000003283 -695.849288255151 -0.000000000046 -695.849288255156 -0.000000000005 -695.849288255 20 6.931543906449e+02 -3.599296870066e+03 1.219647797887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 2818572288 MDV= 2543775893 LenX= 2543775893 LenY= 2543728796 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31042947e+00 7.11706242e-01 -2.75099795e-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 41 42 43 44 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031237173 0.009169210 -0.033937421 -0.014311731 -0.007911062 0.010612539 0.019160824 -0.023880735 0.036906676 -0.003137472 0.004960937 0.001211988 0.003270318 -0.004307604 0.000083593 -0.000236284 -0.007812452 0.000856846 0.002038211 0.008767825 -0.001889654 0.002975637 0.005047089 -0.000828757 -0.004463388 -0.007657722 -0.000149017 -0.003820262 -0.004664801 -0.000388115 -0.002743701 0.001900738 0.002730851 -0.003187296 0.009546293 -0.000534886 0.012165987 -0.001300838 0.004094714 0.000389198 -0.005997596 0.000636468 0.006492034 0.001843239 0.000027244 0.012206039 0.006217377 -0.006841060 0.000548805 -0.005496442 0.006153229 0.000493115 -0.005543859 -0.005861659 -0.000850958 0.005321171 -0.006304441 0.000084164 0.005766221 0.005782470 0.000586405 0.005376860 -0.006299941 -0.000445006 0.005903970 0.005791959 -0.000307880 -0.004827430 0.006133394 -0.000440954 -0.005896674 -0.005565652 -0.000970009 -0.005176225 0.006295816 -0.000157066 -0.005849480 -0.005745087 0.000447469 0.005591131 0.005709788 0.001177207 0.005294544 -0.006147231 0.000530366 0.005738379 0.005849196 0.000543608 0.005322111 -0.006177818 -0.000204276 -0.005505516 -0.006229766 -0.001550512 -0.003808853 0.004667793 0.000833170 -0.005210238 0.006198440 0.000107028 -0.005734881 -0.005754144 0.002729561 0.012023065 -0.009575890 -0.001620014 0.003635765 0.005527839 -0.002002177 0.005343088 -0.005710338 -0.001025015 0.005897357 0.005420860 0.001257957 -0.004756187 0.005483035 0.000550567 -0.005134375 -0.005252011 0.008129756 0.001960224 -0.000491004 -0.000652915 -0.009600837 -0.004584214 0.001792292 0.002749745 0.008653057 -0.005145629 0.012697470 -0.010559690 0.036906676 0.007846828 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.870845023572 -695.870871388069 -0.000026364497 -695.870867162845 0.000004225224 -695.870872164511 -0.000005001666 -695.870872937566 -0.000000773055 -695.870872965632 -0.000000028066 -695.870872978014 -0.000000012383 -695.870872978217 -0.000000000202 -695.870872978215 0.000000000001 -695.870872978 9 6.921919040498e+02 -3.584957008175e+03 1.213227899119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905444. IVT= 161630 IEndB= 161630 NGot= 2818572288 MDV= 2543775893 LenX= 2543775893 LenY= 2543728796 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= 23436 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 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 -18.803519 -14.087318 -14.015644 -9.954059 -9.931851 -9.900397 -9.896026 -9.891232 -9.888312 -9.886514 -9.885767 -9.885223 -9.884388 -9.883724 -9.883261 -9.877536 -1.030321 -0.852640 -0.736172 -0.725059 -0.710016 -0.691308 -0.670212 -0.644395 -0.613920 -0.581589 -0.551780 -0.550408 -0.525930 -0.515769 -0.508787 -0.506117 -0.456184 -0.435267 -0.435078 -0.425363 -0.418453 -0.407821 -0.391338 -0.384576 -0.379932 -0.370696 -0.365173 -0.364362 -0.353271 -0.348318 -0.340121 -0.330296 -0.325459 -0.317840 -0.313438 -0.305647 -0.298455 -0.291848 -0.286322 -0.285346 -0.281144 -0.277338 -0.275099 -0.272074 -0.269661 -0.252264 -0.215243 -0.162148 -0.130369 0.059119 0.076805 0.082390 0.085125 0.090705 0.092242 0.095683 0.098317 0.109574 0.116563 0.121376 0.124208 0.132665 0.135614 0.140780 0.145733 0.148854 0.150843 0.158697 0.158942 0.166575 0.169816 0.173364 0.180186 0.180866 0.186386 0.189348 0.191768 0.193325 0.195606 0.200039 0.202321 0.207308 0.211713 0.222613 0.228499 0.232952 0.236545 0.238354 0.246872 0.248706 0.258362 0.265630 0.272110 0.279083 0.281169 0.293801 0.298108 0.304414 0.307683 0.309698 0.313627 0.314642 0.329982 0.333441 0.338770 0.348583 0.356702 0.361742 0.363293 0.384086 0.385376 0.388885 0.402472 0.418469 0.430207 0.432148 0.451147 0.460801 0.470494 0.472936 0.488041 0.494291 0.502738 0.506340 0.511872 0.516858 0.532245 0.542539 0.552320 0.560912 0.570052 0.581648 0.616739 0.638638 0.654759 0.695858 0.709374 0.745696 0.769730 0.809178 0.833670 0.854132 0.875930 0.881042 0.897721 0.928336 0.943625 0.961511 0.965542 0.968265 0.980736 0.992221 0.994714 1.000579 1.010674 1.021971 1.023823 1.055337 1.057061 1.085154 1.088647 1.096451 1.105328 1.113273 1.119093 1.140023 1.147552 1.164025 1.169738 1.175896 1.178424 1.180721 1.185998 1.195657 1.217917 1.254218 1.302315 1.324758 1.333437 1.382045 1.443685 1.502097 1.566009 1.592918 22.471884 22.507150 22.534633 22.561476 22.584518 22.606859 22.628384 22.647124 22.662659 22.674730 22.685477 22.691976 22.694321 31.315689 31.465083 41.435898 29.117628 22.049154 22.048637 15.956563 15.958904 15.957581 15.958192 15.958106 15.958094 15.958109 15.958937 15.958132 15.958148 15.958199 15.958193 15.957730 2.611410 1.824338 1.344762 1.352288 1.416839 1.529725 1.595910 1.570328 1.547511 1.528885 1.890603 1.426976 1.368096 1.198072 1.221522 1.249597 1.266093 1.207380 1.068765 1.073358 1.531671 1.048742 1.086306 1.268741 1.064244 1.104160 1.180987 1.190399 1.686827 1.145347 1.086037 1.421894 1.174451 1.139607 1.751264 1.189192 1.103017 1.233842 1.405992 1.103808 1.188813 1.048600 1.168069 1.033516 1.007236 1.563307 1.931776 2.275341 2.472080 1.326374 1.028371 1.013629 0.970062 0.958969 1.463039 1.039734 1.162257 1.142361 1.044583 1.198084 1.728046 1.218201 1.232735 1.084200 0.947043 1.149032 1.142975 1.284472 1.504597 0.926545 1.255867 1.265018 0.925252 1.063951 1.230832 1.130748 1.274711 1.318689 1.141533 1.144214 1.167901 1.214293 1.386279 1.555160 1.554414 1.586027 1.555917 1.264636 1.713553 1.475850 2.081511 1.493306 1.560219 1.589908 1.357954 1.788256 1.319452 1.189145 1.237083 1.095106 1.356321 1.548321 1.693258 1.692010 1.539825 1.677495 1.639653 1.780316 1.732092 1.552458 1.602732 1.791326 1.793806 2.483574 1.924272 2.213867 1.941978 2.208519 2.120557 1.976326 2.490666 1.669046 2.682436 2.244048 2.736432 2.613688 2.231581 1.442951 1.455102 1.974456 2.074754 1.636130 2.055232 2.256626 2.246959 2.244471 2.281742 1.983007 2.306429 2.621122 3.093739 3.078831 2.961741 2.372127 2.973030 3.108121 3.132767 3.140439 2.375736 3.133315 3.142777 3.013040 3.038902 2.695424 2.679623 3.077185 3.064162 2.883039 2.534096 2.581019 2.623269 2.666074 2.660512 2.612440 2.601028 2.558016 2.557860 2.582530 2.616909 2.552834 2.562243 2.638033 2.635140 2.616664 2.644474 2.775854 2.890352 3.037750 2.923114 3.017264 3.061037 3.005464 3.039157 4.475611 57.411164 57.407616 57.413310 57.415912 57.413408 57.409033 57.402945 57.395026 57.385632 57.378257 57.375446 57.374455 57.371117 80.077830 80.073339 105.849497 6.921919040498D+02 PT5241.100S 2017-08-31T13:49:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.173359 -0.248486 0.075874 -0.396610 -0.400546 -0.402448 -0.393501 -0.392572 -0.387070 -0.386857 -0.392668 -0.365743 -0.428428 -0.367386 -0.703900 -0.409208 0.198487 0.201969 0.200510 0.199930 0.201584 0.200757 0.204997 0.200424 0.200002 0.196290 0.198627 0.199330 0.198332 0.192977 0.191468 0.225442 0.196334 0.192325 0.196178 0.223943 0.200338 0.201433 0.212042 0.211639 0.217142 0.255768 0.246616 0.208022 0.00000 -9.90040 -9.89603 -9.89123 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13277 0.85890 0.99476 0.92851 0.96008 0.93507 1.38179 0.24062 0.31377 0.46951 1.15930 0.83111 0.83498 0.71400 0.91124 0.95332 1.19226 0.06489 0.15200 0.47725 1.16054 0.82962 0.96184 0.85857 0.87732 0.75903 1.02195 0.11708 0.18214 0.19872 1.17431 0.81421 0.72346 0.61923 0.85912 0.87989 0.91219 0.04963 0.14663 0.20685 1.17431 0.81421 0.72336 0.61992 0.85881 0.88036 0.91237 0.04928 0.14773 0.20516 1.17431 0.81421 0.72352 0.61898 0.85925 0.87942 0.91240 0.04969 0.14678 0.20670 1.17431 0.81421 0.72351 0.62002 0.85808 0.88055 0.91315 0.04693 0.14519 0.20515 1.17431 0.81421 0.72360 0.61856 0.85923 0.87891 0.91268 0.04915 0.14605 0.20494 1.17430 0.81423 0.72314 0.62036 0.85601 0.88192 0.91554 0.04783 0.14527 0.19223 1.17431 0.81422 0.72387 0.61789 0.85966 0.87853 0.91279 0.04720 0.14514 0.19970 1.17429 0.81421 0.72354 0.62250 0.85626 0.88041 0.92243 0.05936 0.14677 0.19717 1.17432 0.81423 0.72491 0.61172 0.85872 0.87756 0.91276 0.04017 0.14113 0.19756 1.17434 0.81425 0.73281 0.62245 0.80430 0.87516 0.94667 0.03566 0.12626 0.22735 1.17431 0.81428 0.72449 0.60706 0.85314 0.87997 0.91545 0.04908 0.14218 0.19690 1.17427 0.81436 0.72499 0.68413 0.88467 0.89806 0.91570 0.17043 0.19677 0.23312 1.17442 0.81413 0.75587 0.63230 0.85532 0.93748 0.81260 0.11528 0.23814 0.07503 0.51376 0.29328 0.51393 0.29097 0.51378 0.29134 0.51375 0.29209 0.51387 0.29182 0.51382 0.29349 0.51362 0.29312 0.51376 0.29024 0.51371 0.29530 0.51386 0.29304 0.51330 0.29151 0.51338 0.29373 0.51364 0.29747 0.51368 0.29603 0.51235 0.26978 0.51285 0.29839 0.51351 0.29938 0.51359 0.29820 0.51499 0.27807 0.51257 0.25954 0.51419 0.29069 0.51416 0.29135 0.51098 0.27930 0.51095 0.27942 0.51141 0.27342 0.49948 0.21683 0.51182 0.26027 0.50911 0.23876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215777 -0.290351 0.033190 -0.385522 -0.385514 -0.385260 -0.381111 -0.381653 -0.370828 -0.373307 -0.396939 -0.353079 -0.359243 -0.356862 -0.696481 -0.410581 0.192966 0.195110 0.194879 0.194153 0.194308 0.192685 0.193260 0.196007 0.190989 0.193100 0.195186 0.192890 0.188884 0.190286 0.217865 0.188768 0.187101 0.188211 0.206947 0.227883 0.195118 0.194484 0.209724 0.209622 0.215167 0.283693 0.227907 0.252120 0.00000 1.09820106e+00 3.55403617e-02 -8.39692832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7913 0.0903 -2.1343 3.5150 -138.1692 -100.6450 -107.4901 -0.7113 19.0556 -2.5212 -22.7344 14.7898 7.9446 -0.7113 19.0556 -2.5212 221.2509 -19.8601 -38.1512 -54.7059 15.4143 -176.5191 18.2647 -7.1402 -9.7098 10.3869 -23915.3413 -330.6705 -372.5811 84.6630 1699.1439 192.8792 -26.1553 346.7813 -15.2610 -3347.3131 -3791.8163 -108.0355 -69.7823 93.0413 62.7000 0 -695.870873 6.003E-9 1.252E-5 -16.9024756,10.9958351,5.9066405,-0.5288546,14.1673395,-1.8744312 C01 [X(C13H28N2O1)] 1.0982011 0.0355404 -0.8396928 @ -0.000028526 -0.000027290 0.000002302 0.000030803 -0.000005698 0.000011743 0.000049930 -0.000006099 -0.000063975 0.000002188 -0.000000474 -0.000000722 0.000003245 0.000004708 0.000006380 -0.000003541 0.000004856 0.000004817 -0.000002182 -0.000007892 -0.000005031 0.000002830 -0.000006285 0.000000162 -0.000001152 0.000005647 0.000005267 -0.000002378 0.000005081 0.000005694 0.000004879 0.000002393 -0.000005394 0.000001326 -0.000010003 -0.000000359 -0.000013256 -0.000006513 0.000003368 0.000001879 0.000002226 0.000006799 0.000000717 -0.000004373 0.000000178 -0.000040834 0.000029926 0.000057732 0.000000394 -0.000000886 -0.000010815 -0.000000447 0.000010449 -0.000006678 0.000001983 0.000004110 0.000010105 -0.000002625 -0.000008381 0.000004345 0.000001219 0.000003944 0.000012120 0.000000278 -0.000009859 0.000006660 0.000001477 0.000000490 -0.000014479 -0.000001605 0.000013657 -0.000006675 0.000000357 -0.000002700 -0.000009894 -0.000000859 0.000010128 -0.000005975 -0.000002724 -0.000011890 0.000003988 0.000002132 0.000007632 0.000011483 -0.000000373 -0.000010859 0.000008700 0.000001571 0.000002842 0.000013293 0.000004214 0.000008268 -0.000008254 -0.000001673 -0.000000714 -0.000016197 -0.000001186 -0.000003662 -0.000008336 0.000000261 0.000007784 -0.000004955 -0.000004472 0.000002475 0.000007793 0.000001750 -0.000004565 0.000004117 -0.000001541 0.000002612 0.000013467 0.000000751 -0.000012904 0.000010515 -0.000001308 -0.000008759 -0.000007615 -0.000000324 0.000006819 -0.000004837 -0.000001457 -0.000004235 0.000005581 -0.000007403 0.000011118 -0.000023876 0.000002133 0.000001506 -0.000000692 0.000003552 0.000005368 -0.000011849 200.1518999999999 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000156334 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27672.inp" -scrdir="/scratch/" chk=000156334-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156334 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000058 0.085473 0.025910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.720221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.6663022896 216 496 216 64 64 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301230 0.000000 1.279516 2.393843 0.000000 10.497649 7.645605 9.426241 0.000000 9.214216 6.410799 8.086557 1.545101 0.000000 11.752671 8.977191 10.638072 1.545253 2.582667 0.000000 7.981271 5.064259 6.913146 2.581557 1.545102 3.965139 0.000000 13.031438 10.226701 11.962093 2.582068 3.964917 1.545279 5.163330 0.000000 6.704010 3.868144 5.559232 3.963421 2.580402 5.162993 1.545043 6.508382 0.000000 14.301604 11.551140 13.197691 3.966172 5.166175 2.583707 6.511810 1.545429 7.746247 0.000000 5.518182 2.487014 4.472907 5.158719 3.960790 6.506511 2.577275 7.740116 1.544959 9.073528 0.000000 15.574294 12.807256 14.508773 5.164270 6.510531 3.965850 7.745007 2.582435 9.073756 1.545487 10.321183 0.000000 4.281888 1.479864 3.123070 6.492787 5.145461 7.727916 3.948997 9.057572 2.565122 10.310866 1.540498 11.629046 0.000000 16.854586 14.127512 15.759851 6.512877 7.749224 5.167186 9.078733 3.966571 10.328819 2.583713 11.646983 1.545857 12.892928 0.000000 18.120525 15.382109 17.059031 7.740686 9.071648 6.507189 10.320969 5.159050 11.641021 3.961909 12.896564 2.576648 14.198609 1.544196 0.000000 2.362500 1.450126 1.552674 8.968717 7.657853 10.239763 6.396419 11.545272 5.079350 12.822751 3.841708 14.123186 2.521718 15.405108 16.696512 0.000000 10.434642 7.719450 9.440523 1.110481 2.178858 2.179271 2.812499 2.790644 4.244669 4.243680 5.273151 5.252588 6.661475 6.672669 7.784448 9.086386 0.000000 10.755244 7.732755 9.702342 1.110230 2.181182 2.180261 2.807848 2.829933 4.258234 4.262373 5.279612 5.310934 6.684603 6.709155 7.853001 9.082202 1.775815 0.000000 9.477914 6.602885 8.290132 2.180855 1.110335 2.809001 2.180576 4.264958 2.820232 5.289713 4.256563 6.711502 5.279289 7.842265 9.229295 7.755536 3.095497 2.542044 0.000000 9.108917 6.582192 7.979704 2.178614 1.110265 2.813428 2.179785 4.240037 2.798057 5.279240 4.242782 6.667531 5.247287 7.815387 9.173591 7.756923 2.528770 3.095440 1.775947 0.000000 11.983796 9.131976 10.818040 2.180784 2.831475 1.110328 4.264999 2.181336 5.307457 2.807175 6.705818 4.265062 7.838201 5.288350 6.703675 10.332303 3.095396 2.521548 2.602779 3.170118 0.000000 11.657350 9.085722 10.541332 2.179764 2.792472 1.110341 4.242407 2.178540 5.256549 2.817741 6.668507 4.242265 7.777781 5.283090 6.671114 10.296340 2.549891 3.095303 3.099286 2.565172 1.775872 0.000000 7.913693 5.184014 6.949141 2.798682 2.179185 4.246479 1.110365 5.259791 2.179596 6.676805 2.806500 7.793685 4.233540 9.185793 10.343606 6.571522 2.571625 3.110591 3.095426 2.542680 4.791751 4.445504 0.000000 8.310725 5.186397 7.276187 2.821753 2.180357 4.258751 1.109999 5.302966 2.180823 6.704041 2.804557 7.854811 4.244614 9.229184 10.416708 6.543174 3.156147 2.591952 2.528143 3.095536 4.447150 4.782495 1.776186 0.000000 12.961139 10.270169 11.953018 2.815428 4.241076 2.178414 5.276617 1.110440 6.669473 2.179543 7.806989 2.790060 9.164046 4.243689 5.251004 11.622284 2.565981 3.173413 4.787220 4.406576 3.095379 2.525128 5.137117 5.492786 0.000000 13.246849 10.300874 12.190490 2.805101 4.262502 2.181382 5.284150 1.110272 6.703160 2.180316 7.828479 2.831174 9.207947 4.263443 5.300457 11.645646 3.091851 2.597675 4.482354 4.784053 2.545804 3.095441 5.425198 5.189107 1.775667 0.000000 6.570969 4.160724 5.418390 4.242659 2.808674 5.275852 2.179093 6.669523 1.109904 7.813598 2.181970 9.176087 2.786076 10.368897 11.709131 5.244845 4.421233 4.784054 3.149926 2.568157 5.493895 5.133283 2.532569 3.095359 6.762464 7.036463 0.000000 7.044893 4.165038 5.832223 4.257458 2.807804 5.284308 2.179184 6.702960 1.110108 7.835602 2.180926 9.227307 2.802900 10.406152 11.772960 5.209975 4.785273 4.464518 2.591214 3.113915 5.193930 5.425755 3.094764 2.536447 7.036316 6.855916 1.776664 0.000000 14.213079 11.622871 13.106675 4.244851 5.256334 2.792302 6.672850 2.180039 7.792092 1.110392 9.178051 2.179118 10.332098 2.817743 4.246763 12.852478 4.451029 4.786615 5.420559 5.133856 3.092876 2.568815 6.803208 7.036689 2.551598 3.095438 7.701842 7.907131 0.000000 14.515207 11.688569 13.367429 4.265169 5.316101 2.834330 6.712928 2.180925 7.863998 1.110324 9.233328 2.180986 10.414347 2.806538 4.255126 12.916022 4.788070 4.443664 5.205696 5.508922 2.603099 3.179176 7.048933 6.830695 3.095532 2.520354 7.990226 7.796654 1.775965 0.000000 5.965977 2.706525 4.995406 5.305960 4.266887 6.709798 2.827920 7.857174 2.188146 9.233778 1.107496 10.427187 2.170021 11.786517 12.996759 4.057146 5.490065 5.192275 4.457137 4.793336 6.840182 7.043061 3.156369 2.600508 7.979984 7.788778 3.101569 2.536110 9.465959 9.338404 0.000000 5.433221 2.732380 4.542078 5.260496 4.240738 6.672722 2.796703 7.794465 2.177011 9.183220 1.111175 10.347431 2.178299 11.720969 12.904369 4.137688 5.138167 5.434634 4.783353 4.435366 7.044033 6.792456 2.566759 3.116399 7.702991 7.912697 2.537327 3.094471 9.265216 9.471156 1.780663 0.000000 15.496719 12.829472 14.481764 5.279897 6.669048 4.242470 7.811956 2.817136 9.175370 2.179719 10.360237 1.110373 11.696731 2.179491 2.792232 14.171333 5.132688 5.507407 7.041561 6.753071 4.787633 4.407105 7.703164 7.982472 2.566926 3.176159 9.223173 9.457311 2.527319 3.095927 10.514322 10.268161 0.000000 15.764552 12.878287 14.709529 5.285307 6.708997 4.265188 7.835375 2.806829 9.228293 2.182135 10.398448 1.110353 11.760707 2.179787 2.812920 14.219515 5.413233 5.197925 6.873355 7.037720 4.486319 4.787559 7.907715 7.788624 3.092122 2.600511 9.458905 9.359206 3.096335 2.545184 10.387387 10.441665 1.775820 0.000000 4.770064 2.099746 3.560233 6.702472 5.291455 7.839721 4.258045 9.226929 2.817243 10.409383 2.177965 11.779152 1.108708 12.986807 14.337733 2.733848 7.042915 6.839592 5.189849 5.454574 7.792421 7.926327 4.787466 4.451518 9.462099 9.345089 3.140781 2.598744 10.452713 10.394943 2.509916 3.094791 11.948631 11.891116 0.000000 4.103166 2.161108 2.899248 6.649407 5.245383 7.783574 4.224389 9.154674 2.782619 10.340452 2.181716 11.688711 1.111850 12.903436 14.233557 2.871342 6.760176 7.014941 5.442363 5.109287 7.944055 7.674265 4.416259 4.768149 9.214211 9.434802 2.541258 3.111906 10.242658 10.487816 3.091534 2.546279 11.715154 11.922793 1.784639 0.000000 17.043344 14.243935 15.910077 6.701610 7.856363 5.304049 9.227173 4.255795 10.423491 2.821329 11.775440 2.178707 12.981755 1.109324 2.182185 15.488003 7.033014 6.822654 7.793036 7.983329 5.190936 5.498212 9.462080 9.320698 4.779551 4.439410 10.512188 10.383595 3.160765 2.588234 11.869088 11.950800 3.093585 2.525491 12.981612 13.030585 0.000000 16.774701 14.179564 15.677290 6.679820 7.800117 5.263901 9.188292 4.248667 10.354435 2.798975 11.721940 2.178215 12.901564 1.109359 2.181872 15.421933 6.806100 7.046964 7.916608 7.709085 5.427618 5.144495 9.275919 9.466426 4.450048 4.790750 10.276739 10.447471 2.576070 3.105491 11.962122 11.782188 2.541773 3.093452 13.010137 12.817309 1.774546 0.000000 18.083391 15.433755 17.064769 7.853624 9.216843 6.709798 10.405612 5.317464 11.751241 4.278581 12.961477 2.846305 14.284912 2.197683 1.106466 16.768744 7.741115 8.027121 9.500814 9.261941 7.075317 6.800784 10.311209 10.551196 5.175455 5.535956 11.773226 11.983444 4.453469 4.813283 13.103318 12.875577 2.608554 3.186013 14.507050 14.283034 3.108017 2.544283 0.000000 18.327712 15.486187 17.273956 7.865252 9.259017 6.736341 10.433108 5.316246 11.806425 4.289444 13.003092 2.840105 14.351545 2.198388 1.106541 16.823320 7.934394 7.821649 9.392813 9.488000 6.890593 7.069971 10.472042 10.412040 5.454620 5.224304 11.975185 11.922258 4.815823 4.493221 13.010262 13.023159 3.143000 2.623872 14.475740 14.470217 2.551811 3.108497 1.785704 0.000000 19.020746 16.304842 17.939693 8.672427 9.943980 7.363546 11.248281 6.099702 12.522343 4.782408 13.821366 3.540397 15.085473 2.205112 1.105682 17.594990 8.762886 8.816389 10.042701 9.999550 7.477620 7.457503 11.309241 11.369316 6.248216 6.283457 12.555879 12.608946 4.940789 4.939699 13.942582 13.861111 3.813599 3.824967 15.189340 15.091620 2.527828 2.533384 1.787361 1.787335 0.000000 3.287432 1.026925 2.653006 7.680141 6.564248 9.076374 5.136674 10.238774 4.137322 11.617069 2.661658 12.803398 2.117368 14.169939 15.366575 2.093659 7.610154 7.770789 6.913680 6.725540 9.346988 9.184536 5.039118 5.268963 10.176012 10.310294 4.397041 4.660794 11.694152 11.844568 2.896879 2.477496 12.742199 12.867892 2.984763 2.618576 14.359831 14.229245 15.350145 15.464210 16.320229 0.000000 3.088811 2.101325 2.162299 9.050719 7.665821 10.233127 6.529945 11.601691 5.120335 12.809963 4.096821 14.165655 2.663968 15.390416 16.730413 1.104561 9.295128 9.162010 7.609519 7.767791 10.211876 10.287038 6.876475 6.667107 11.777476 11.705751 5.293741 5.018547 12.832645 12.813978 4.284254 4.639701 14.293792 14.269379 2.420261 3.007872 15.399996 15.398749 16.868959 16.864281 17.592114 2.992748 0.000000 2.424025 2.134445 2.189684 9.747422 8.506134 11.075671 7.167748 12.329325 5.952013 13.651826 4.597070 14.911611 3.456589 16.230429 17.487940 1.106809 9.837213 9.775472 8.616597 8.681680 11.176803 11.194989 7.297444 7.195986 12.388897 12.362176 6.215024 6.096865 13.734808 13.750022 4.617813 4.806279 14.948714 14.951919 3.656732 3.921130 16.316513 16.293069 17.552978 17.567749 18.410304 2.485976 1.822984 0.000000 C13H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,14,12,10,8,6,4,5,7,9,11,13,16,2,3,1/CRV:15.2,16.1/rA:44O1NN2CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s14;s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s2;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.5265107 0.0656091 0.0654359 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= 11628 NPrTT= 57036 LenC2= 8332 LenP2D= 26006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.16D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 194 196 196 196 196 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -695.435637656051 -695.506195622835 -0.070557966784 -693.547285360165 1.958910262670 -695.671662877978 -2.124377517813 -695.688762786497 -0.017099908519 -695.680234950855 0.008527835642 -695.864219779335 -0.183984828480 -695.867363595227 -0.003143815892 -695.870410379052 -0.003046783824 -695.870630049490 -0.000219670439 -695.870740757252 -0.000110707761 -695.870796818970 -0.000056061718 -695.870800324031 -0.000003505061 -695.870865439201 -0.000065115170 -695.870865474220 -0.000000035019 -695.870865461411 0.000000012808 -695.870865520312 -0.000000058901 -695.870865522131 -0.000000001819 -695.870865522332 -0.000000000201 -695.870865522415 -0.000000000084 -695.870865522444 -0.000000000028 -695.870865522 21 6.921920641373e+02 -3.584957278897e+03 1.213228046947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905812. IVT= 161998 IEndB= 161998 NGot= 2818572288 MDV= 2543775525 LenX= 2543775525 LenY= 2543728428 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= 23436 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756667. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 4.29D+02 1.20D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 3.36D+02 6.38D+00. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 1.04D+00 1.62D-01. 129 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 3.04D-04 1.48D-03. 50 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.00D-08 1.49D-05. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 5.56D-13 6.62D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 1.63D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 579 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.374 11.601 135.865 -5.853 -0.448 134.038 322.321 51.686 258.928 -27.232 -12.063 237.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1616.300S 2017-08-31T13:53:17.000+02:00 -18.80352 -14.08732 -14.01564 -9.95406 -9.93185 -9.90039 -9.89602 -9.89123 -9.88831 -9.88651 -9.88577 -9.88522 -9.88439 -9.88373 -9.88326 -9.87754 -1.03032 -0.85264 -0.73617 -0.72506 -0.71001 -0.69131 -0.67021 -0.64439 -0.61392 -0.58159 -0.55178 -0.55041 -0.52593 -0.51577 -0.50879 -0.50612 -0.45618 -0.43526 -0.43507 -0.42536 -0.41845 -0.40782 -0.39134 -0.38457 -0.37993 -0.37070 -0.36517 -0.36436 -0.35327 -0.34832 -0.34012 -0.33029 -0.32546 -0.31784 -0.31344 -0.30565 -0.29845 -0.29185 -0.28632 -0.28534 -0.28114 -0.27734 -0.27510 -0.27207 -0.26966 -0.25226 -0.21524 -0.16215 -0.13037 0.05912 0.07681 0.08240 0.08513 0.09071 0.09225 0.09568 0.09832 0.10958 0.11656 0.12138 0.12421 0.13267 0.13561 0.14078 0.14573 0.14886 0.15084 0.15870 0.15894 0.16658 0.16982 0.17336 0.18019 0.18087 0.18639 0.18935 0.19177 0.19333 0.19561 0.20004 0.20232 0.20731 0.21171 0.22261 0.22850 0.23296 0.23655 0.23835 0.24687 0.24871 0.25836 0.26563 0.27212 0.27909 0.28117 0.29380 0.29812 0.30443 0.30770 0.30971 0.31363 0.31465 0.32999 0.33345 0.33878 0.34859 0.35671 0.36175 0.36330 0.38410 0.38538 0.38889 0.40248 0.41847 0.43021 0.43215 0.45116 0.46080 0.47050 0.47294 0.48804 0.49430 0.50274 0.50635 0.51187 0.51686 0.53224 0.54254 0.55232 0.56092 0.57006 0.58166 0.61674 0.63864 0.65476 0.69586 0.70937 0.74571 0.76974 0.80918 0.83367 0.85413 0.87594 0.88105 0.89773 0.92834 0.94363 0.96151 0.96555 0.96827 0.98074 0.99223 0.99471 1.00058 1.01068 1.02197 1.02382 1.05534 1.05707 1.08515 1.08865 1.09645 1.10533 1.11328 1.11910 1.14003 1.14756 1.16403 1.16974 1.17590 1.17843 1.18073 1.18600 1.19566 1.21792 1.25422 1.30231 1.32475 1.33344 1.38204 1.44368 1.50209 1.56600 1.59291 22.47189 22.50715 22.53464 22.56148 22.58452 22.60686 22.62838 22.64713 22.66266 22.67473 22.68548 22.69198 22.69432 31.31569 31.46509 41.43590 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.215772 -0.290397 0.033182 -0.385432 -0.385524 -0.385342 -0.381043 -0.381617 -0.370829 -0.373405 -0.396879 -0.353088 -0.359192 -0.356912 -0.696438 -0.410520 0.192947 0.195090 0.194872 0.194145 0.194326 0.192699 0.193242 0.195988 0.190992 0.193099 0.195174 0.192881 0.188912 0.190319 0.217843 0.188746 0.187114 0.188222 0.206929 0.227859 0.195136 0.194496 0.209715 0.209613 0.215155 0.283696 0.227898 0.252102 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 O N N C C C C C C C C C C C C C -0.215772 -0.006701 0.033182 0.002604 0.003493 0.001683 0.008187 0.002473 0.017225 0.005826 0.009711 0.022248 0.075595 0.032720 -0.061955 0.069480 0.00000 -1.12304595e+00 -7.15843404e-01 3.72297560e-01 2.38373903e+02 1.16009424e+01 1.35865225e+02 -5.85318396e+00 -4.48362759e-01 1.34038175e+02 -16.8326 -0.7942 -0.0016 -0.0007 0.0011 3.2974 11.6542 17.6518 24.8062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6433 16.2436 24.7262 32.5343 48.1838 55.4447 64.1862 81.3518 87.4876 93.1070 110.8740 119.2460 130.2008 143.3929 146.0989 150.4967 164.6785 215.5479 226.8373 270.2998 304.2856 337.4339 388.5625 422.3903 442.2526 484.7541 494.8724 541.6841 577.8603 718.6471 720.5222 721.2481 726.4207 737.4377 759.4189 788.7503 834.6205 884.5436 887.7134 937.6635 952.9813 979.0821 988.5288 992.6458 1012.6889 1026.4223 1030.1079 1048.8262 1055.4244 1074.5806 1078.1276 1081.6020 1082.7100 1091.8216 1123.0039 1131.8324 1173.5692 1180.2542 1194.1905 1203.8481 1215.5636 1230.3143 1239.2719 1254.0468 1262.8427 1270.5324 1275.6891 1277.5659 1281.6077 1286.0516 1287.8987 1290.0414 1294.9601 1295.7643 1311.5836 1332.3602 1346.9847 1353.5482 1355.5027 1357.1840 1360.7700 1374.8153 1388.9102 1422.9498 1459.1141 1459.4176 1461.3691 1462.6924 1462.8187 1465.5438 1467.7344 1472.2458 1476.6762 1477.1792 1481.9452 1486.0760 1488.5264 1493.9178 2940.4370 2947.9783 2948.0344 2950.0921 2950.4020 2952.5620 2954.5187 2957.3889 2961.5335 2966.0046 2967.7846 2971.2234 2980.8692 2983.8434 2983.9046 2988.3700 2994.4168 2999.4453 3003.0701 3012.5027 3022.6968 3032.1777 3040.1380 3046.4352 3067.9234 3069.7604 3077.4263 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