Gaussian 09 GINC-KIMIK2123 CBGUSER 000079182 EM64L-G09RevD.01 12-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1846.inp" -scrdir="/scratch/" chk=000079182.chk nprocshared=8 mem=31GB #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 000079182 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 13 14 11 9 10 11 5 6 17 18 7 19 20 8 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 33 34 35 36 16 37 38 39 40 41 1.43 1.43 1.2335 1.4667 1.4628 1.3933 1.5328 1.5308 1.0965 1.0966 1.5257 1.0975 1.0977 1.5315 1.0972 1.0971 1.5077 1.0955 1.0957 1.5303 1.0971 1.0972 1.5235 1.0909 1.0964 1.522 1.0964 1.0941 1.5294 1.0966 1.0967 1.0966 1.0944 1.0966 1.0944 1.5205 1.0963 1.0963 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 11 11 23 6 6 6 12 12 25 3 3 3 13 13 27 3 3 3 14 14 29 2 2 3 8 8 8 15 15 31 1 1 1 9 9 33 1 1 1 10 10 35 12 12 12 16 16 37 15 15 15 39 39 40 1 3 3 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 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 14 10 11 11 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 7 7 15 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 111.0399 114.2432 125.4632 120.0373 111.1276 109.6647 109.57 109.6263 109.5328 107.2365 112.5406 109.2471 108.8545 109.5512 109.8021 106.6698 113.4704 109.2049 109.2758 108.9054 109.018 106.7473 111.0155 109.5039 109.2635 109.0321 108.8456 109.1519 113.4706 109.1499 108.7843 109.1554 109.3187 106.7429 110.2441 112.451 106.2391 109.856 110.0629 107.8902 110.3909 106.4702 111.154 110.2006 110.4317 108.0924 124.1143 119.3976 116.4878 111.2073 109.5901 109.4016 109.8437 109.545 107.1637 110.4156 109.2237 107.88 111.3279 110.0731 107.8203 110.2045 109.2436 107.9162 111.4169 110.1145 107.8489 111.4892 109.9087 109.8368 109.0358 109.2396 107.2288 110.2668 110.9823 111.0041 108.086 108.0808 108.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 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 23 23 24 24 6 6 6 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 12 12 12 37 37 37 38 38 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 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 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 16 16 16 16 16 16 16 16 16 9 33 34 10 35 36 13 27 28 13 27 28 14 29 30 14 29 30 2 7 2 7 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 15 31 32 15 31 32 15 31 32 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 41 61.5462 -61.1909 -178.1302 -61.6779 61.0461 178.0503 50.1274 173.0908 -69.0983 -135.7223 -12.759 105.0519 -50.4353 69.1719 -173.3352 135.0673 -105.3254 12.1675 -173.8358 6.3762 0.0017 -179.7863 178.8118 56.8945 -59.2285 -59.8236 178.2591 62.1361 57.6279 -64.2893 179.5876 -179.4759 -57.7879 58.64 59.1371 -179.175 -62.747 -58.2702 63.4178 179.8457 177.6001 -61.9575 57.5458 -60.6552 59.7873 179.2905 56.1788 176.6212 -63.8756 178.9408 56.9717 -59.1461 57.0858 -64.8833 178.9989 -59.0316 178.9993 62.8815 0.1978 179.9963 -120.5238 59.2747 120.5003 -59.7012 177.0344 -61.3258 55.8957 -60.9996 60.6402 177.8618 55.4193 177.0591 -65.7193 -54.3418 67.1569 -173.3411 -178.8101 -57.3113 62.1906 62.5306 -175.9706 -56.4687 54.8284 -66.6109 173.7668 -62.4983 176.0624 56.4401 178.1488 56.7095 -62.9128 -178.4688 -57.4454 60.2996 60.0394 -178.9373 -61.1923 -57.4142 63.6091 -178.6459 -179.8999 -60.1612 60.3538 58.5687 178.3074 -61.1776 -58.3211 61.4176 -178.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 8555 LenP2D= 27012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.41D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00275 0.00337 0.00360 0.00369 0.00378 0.00403 0.00496 0.00700 0.00788 0.01125 0.01687 0.01749 0.03389 0.03441 0.03447 0.03460 0.03466 0.03507 0.03541 0.03601 0.04142 0.04453 0.04789 0.04806 0.04809 0.04818 0.04832 0.04870 0.04998 0.05153 0.05461 0.05537 0.05595 0.05629 0.05790 0.06274 0.06402 0.08266 0.08399 0.08443 0.08450 0.08458 0.08471 0.08965 0.09034 0.09141 0.09249 0.09482 0.10958 0.11339 0.11665 0.12142 0.12248 0.12284 0.12290 0.12300 0.12306 0.12976 0.13230 0.15994 0.16000 0.16079 0.16774 0.17266 0.21561 0.21890 0.21892 0.21920 0.21968 0.22108 0.22749 0.23309 0.24972 0.27152 0.27702 0.28923 0.29189 0.29330 0.29375 0.29470 0.29598 0.30001 0.30337 0.30747 0.33610 0.33853 0.33968 0.33981 0.33999 0.34009 0.34013 0.34024 0.34054 0.34061 0.34072 0.34073 0.34086 0.34091 0.34097 0.34132 0.34167 0.34204 0.34262 0.34278 0.34287 0.34311 0.34322 0.34376 0.34874 0.35363 0.36304 0.36640 0.39917 0.41297 0.47759 0.85320 RFO step: Lambda=-2.95749702D-08. 1 2 3 0.00202991 0.00000279 0.00000000 0.00000212 0.00000139 0.00000139 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 A78 A79 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 2.77747 2.79274 2.40352 2.79056 2.79821 2.63882 2.91866 2.92025 2.09947 2.09947 2.91303 2.08965 2.09087 2.92031 2.09747 2.09751 2.90598 2.09802 2.09665 2.92028 2.09854 2.09861 2.92053 2.08057 2.09729 2.90762 2.09550 2.08437 2.92147 2.09808 2.09810 2.10215 2.08389 2.09992 2.08258 2.91782 2.09648 2.09645 2.08950 2.09098 2.09104 1.92115 1.98471 2.20545 2.09289 1.97226 1.91472 1.91104 1.90383 1.90408 1.85413 1.95804 1.92322 1.92121 1.90519 1.90701 1.84570 1.97685 1.90646 1.90700 1.90795 1.90835 1.85313 1.96227 1.90957 1.91352 1.90808 1.91451 1.85266 1.97931 1.90676 1.90745 1.90622 1.90630 1.85359 1.91629 1.93243 1.90855 1.91582 1.90061 1.88965 1.91752 1.90675 1.87874 1.91062 1.94804 1.90155 2.10896 2.12802 2.04620 1.97716 1.90835 1.90868 1.90598 1.90624 1.85334 1.94076 1.91825 1.84171 1.91323 1.93663 1.91215 1.93808 1.91335 1.83756 1.91896 1.94117 1.91313 1.97282 1.90473 1.90444 1.91201 1.91199 1.85405 1.94719 1.93694 1.93701 1.88126 1.88129 1.87733 1.02767 -1.09406 3.12892 -1.03047 1.09341 -3.13318 0.93659 3.05478 -1.14772 -2.22266 -0.10446 1.97622 -0.94148 1.15472 -3.06607 2.21651 -1.97047 0.09192 3.13657 -0.00194 -0.02367 3.12100 -3.13059 1.02598 -1.00305 -1.00202 -3.12864 1.12551 1.02638 -1.10024 -3.12927 -3.12860 -0.99760 1.02267 1.01992 -3.13227 -1.11200 -0.99847 1.13254 -3.13038 -3.09411 -0.97057 1.05454 -0.95723 1.16631 -3.09176 1.05346 -3.10618 -1.08108 -3.13814 1.01437 -1.00686 1.01487 -1.11581 -3.13704 -1.00698 -3.13766 1.12430 0.05967 -3.08504 -2.06472 1.07375 2.19365 -0.95106 -3.13700 -1.00695 1.01555 -1.00602 1.12402 -3.13665 1.01427 -3.13887 -1.11636 -0.96898 1.15569 -3.01320 -3.09711 -0.97245 1.14185 1.12018 -3.03834 -0.92404 0.97177 -1.14883 3.01200 -1.12208 3.04051 0.91815 3.05444 0.93384 -1.18852 3.14064 -1.01033 1.00865 1.00927 3.14149 -1.12271 -1.01055 1.12167 3.14065 3.14038 -1.04452 1.04202 1.01224 3.11053 -1.08612 -1.01505 1.08323 -3.11341 0.00000 -0.00005 0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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0.00000 -0.00001 -0.00007 -0.00003 -0.00003 -0.00006 0.00002 -0.00004 0.00043 0.00051 0.00044 0.00007 0.00004 0.00006 -0.00038 -0.00041 -0.00039 -0.00032 -0.00045 0.00019 0.00006 -0.00049 -0.00048 -0.00042 -0.00044 -0.00043 -0.00037 -0.00047 -0.00045 -0.00040 0.00022 0.00022 0.00022 0.00018 0.00019 0.00018 0.00024 0.00024 0.00024 -0.00049 -0.00060 -0.00066 -0.00057 -0.00068 -0.00073 -0.00058 -0.00069 -0.00074 -0.00035 -0.00038 -0.00034 -0.00037 -0.00040 -0.00036 -0.00035 -0.00038 -0.00034 -0.00054 -0.00041 -0.00047 -0.00034 -0.00050 -0.00036 0.00015 0.00018 0.00019 0.00015 0.00019 0.00020 0.00013 0.00017 0.00018 0.00012 0.00001 0.00004 0.00003 -0.00009 -0.00006 0.00006 -0.00006 -0.00003 0.00005 -0.00006 0.00010 0.00009 -0.00002 0.00015 0.00005 -0.00006 0.00011 -0.00019 -0.00021 -0.00021 -0.00021 -0.00023 -0.00023 -0.00019 -0.00021 -0.00022 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00026 0.00006 -0.00003 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00006 0.00002 0.00001 -0.00004 -0.00006 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00007 -0.00001 -0.00004 0.00012 -0.00006 0.00000 0.00002 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00021 0.00007 -0.00007 -0.00001 0.00016 -0.00002 -0.00001 0.00001 -0.00010 -0.00005 -0.00002 -0.00013 0.00022 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00004 -0.00007 0.00006 -0.00001 0.00006 0.00002 -0.00002 -0.00005 0.00005 -0.00008 0.00005 -0.00007 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 -0.00008 0.00005 0.00004 -0.00012 0.00001 -0.00001 0.00014 -0.00012 0.00010 0.00000 -0.00010 0.00010 0.00005 -0.00003 0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00005 -0.00005 -0.00011 0.00007 0.00015 0.00017 0.00012 0.00000 -0.00018 -0.00014 0.00005 -0.00003 0.00004 -0.00006 -0.00001 0.00009 -0.00003 0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00032 -0.00015 -0.00028 0.00026 0.00022 0.00034 0.00012 0.00005 0.00009 0.00028 0.00021 0.00025 -0.00002 0.00009 0.00021 -0.00016 -0.00006 0.00006 0.00002 -0.00005 0.00019 0.00012 -0.00101 -0.00092 -0.00090 -0.00090 -0.00081 -0.00079 -0.00098 -0.00089 -0.00087 0.00024 0.00014 0.00014 0.00015 0.00005 0.00005 0.00026 0.00016 0.00017 -0.00168 -0.00168 -0.00177 -0.00185 -0.00185 -0.00195 -0.00193 -0.00193 -0.00202 -0.00113 -0.00110 -0.00106 -0.00107 -0.00104 -0.00100 -0.00104 -0.00101 -0.00097 -0.00071 -0.00065 -0.00075 -0.00069 -0.00066 -0.00059 0.00018 0.00015 0.00013 0.00011 0.00009 0.00006 0.00009 0.00006 0.00004 0.00018 0.00005 0.00020 0.00018 0.00004 0.00020 0.00015 0.00001 0.00017 -0.00019 -0.00033 -0.00018 -0.00022 -0.00036 -0.00021 -0.00036 -0.00050 -0.00035 -0.00052 -0.00053 -0.00058 -0.00049 -0.00050 -0.00055 -0.00043 -0.00044 -0.00049 0.00028 0.00031 0.00023 0.00026 0.00029 0.00021 0.00026 0.00028 0.00021 2.77745 2.79248 2.40358 2.79054 2.79824 2.63879 2.91862 2.92024 2.09946 2.09948 2.91301 2.08968 2.09082 2.92033 2.09747 2.09748 2.90592 2.09801 2.09669 2.92027 2.09854 2.09859 2.92060 2.08057 2.09725 2.90773 2.09544 2.08437 2.92149 2.09809 2.09808 2.10212 2.08387 2.09992 2.08258 2.91779 2.09648 2.09645 2.08948 2.09098 2.09103 1.92136 1.98479 2.20538 2.09289 1.97242 1.91470 1.91104 1.90385 1.90397 1.85407 1.95802 1.92309 1.92143 1.90520 1.90698 1.84564 1.97684 1.90646 1.90704 1.90788 1.90841 1.85312 1.96233 1.90959 1.91350 1.90803 1.91456 1.85258 1.97936 1.90669 1.90749 1.90621 1.90631 1.85357 1.91630 1.93248 1.90850 1.91573 1.90066 1.88969 1.91740 1.90676 1.87873 1.91076 1.94791 1.90165 2.10896 2.12792 2.04630 1.97720 1.90831 1.90873 1.90595 1.90623 1.85331 1.94076 1.91821 1.84166 1.91312 1.93669 1.91230 1.93825 1.91348 1.83755 1.91878 1.94103 1.91318 1.97279 1.90477 1.90438 1.91200 1.91209 1.85401 1.94724 1.93690 1.93698 1.88127 1.88131 1.87730 1.02735 -1.09421 3.12864 -1.03020 1.09363 -3.13284 0.93671 3.05483 -1.14763 -2.22238 -0.10425 1.97647 -0.94150 1.15481 -3.06586 2.21635 -1.97053 0.09198 3.13658 -0.00199 -0.02349 3.12113 -3.13160 1.02506 -1.00396 -1.00292 -3.12945 1.12472 1.02540 -1.10113 -3.13015 -3.12836 -0.99746 1.02281 1.02007 -3.13221 -1.11194 -0.99820 1.13270 -3.13021 -3.09578 -0.97225 1.05276 -0.95908 1.16446 -3.09371 1.05153 -3.10811 -1.08310 -3.13927 1.01327 -1.00792 1.01380 -1.11684 -3.13803 -1.00803 -3.13867 1.12333 0.05896 -3.08569 -2.06547 1.07307 2.19300 -0.95165 -3.13682 -1.00680 1.01568 -1.00591 1.12411 -3.13660 1.01436 -3.13881 -1.11633 -0.96879 1.15573 -3.01299 -3.09693 -0.97241 1.14205 1.12033 -3.03833 -0.92387 0.97157 -1.14916 3.01182 -1.12230 3.04015 0.91794 3.05408 0.93334 -1.18887 3.14012 -1.01085 1.00808 1.00879 3.14100 -1.12326 -1.01098 1.12123 3.14016 3.14067 -1.04421 1.04225 1.01251 3.11081 -1.08591 -1.01479 1.08351 -3.11321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.009065 0.002030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.067370e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 16 13 14 11 9 10 11 5 6 17 18 7 19 20 8 21 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 33 34 35 36 16 37 38 39 40 41 1.4698 1.4779 1.2719 1.4767 1.4808 1.3964 1.5445 1.5453 1.111 1.111 1.5415 1.1058 1.1064 1.5454 1.1099 1.11 1.5378 1.1102 1.1095 1.5453 1.1105 1.1105 1.5455 1.101 1.1098 1.5386 1.1089 1.103 1.546 1.1103 1.1103 1.1124 1.1027 1.1112 1.1021 1.544 1.1094 1.1094 1.1057 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 10 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 11 11 23 6 6 6 12 12 25 3 3 3 13 13 27 3 3 3 14 14 29 2 2 3 8 8 8 15 15 31 1 1 1 9 9 33 1 1 1 10 10 35 12 12 12 16 16 37 15 15 15 39 39 40 1 3 3 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 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 14 10 11 11 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 7 7 15 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 16 37 38 37 38 38 39 40 41 40 41 41 110.0738 113.7158 126.3628 119.9139 113.0023 109.7056 109.4947 109.0816 109.0956 106.2338 112.1875 110.1922 110.0775 109.1593 109.2637 105.7507 113.2654 109.2322 109.2632 109.3174 109.3406 106.1767 112.4296 109.4102 109.6366 109.3249 109.6931 106.1497 113.406 109.2495 109.2888 109.2184 109.223 106.2029 109.7954 110.7202 109.3521 109.7682 108.8972 108.269 109.8658 109.2486 107.6437 109.4705 111.6143 108.951 120.8346 121.9264 117.2388 113.2827 109.3401 109.3595 109.2045 109.2196 106.1888 111.1973 109.9078 105.5223 109.6201 110.9606 109.5581 111.0437 109.6271 105.2842 109.9485 111.2207 109.6144 113.0342 109.1333 109.1164 109.5501 109.5491 106.229 111.5655 110.9783 110.9823 107.7884 107.79 107.5632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 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 23 23 24 24 6 6 6 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 12 12 12 37 37 37 38 38 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 13 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 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 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 16 16 16 16 16 16 16 16 9 33 34 10 35 36 13 27 28 13 27 28 14 29 30 14 29 30 2 7 2 7 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 3 2 3 2 3 15 31 32 15 31 32 15 31 32 1 33 34 1 33 34 1 33 34 1 35 36 1 35 36 1 35 36 16 37 38 16 37 38 16 37 38 39 40 41 39 40 41 39 40 58.8812 -62.6853 179.2739 -59.0415 62.6476 -179.5181 53.6626 175.0261 -65.7592 -127.3489 -5.9854 113.2292 -53.9429 66.1607 -175.673 126.9968 -112.8995 5.2667 179.7122 -0.1111 -1.3563 178.8204 -179.3694 58.7842 -57.4707 -57.4117 -179.258 64.487 58.8071 -63.0393 -179.2942 -179.2556 -57.1582 58.5946 58.4369 -179.4656 -63.7128 -57.208 64.8895 -179.3577 -177.2793 -55.6094 60.4207 -54.8451 66.8249 -177.1451 60.3587 -177.9713 -61.9413 -179.8024 58.1189 -57.689 58.1477 -63.931 -179.7389 -57.6958 -179.7744 64.4176 3.4189 -176.7598 -118.2996 61.5216 125.687 -54.4918 -179.7368 -57.6942 58.187 -57.6408 64.4018 -179.7171 58.1132 -179.8442 -63.963 -55.5182 66.2159 -172.6435 -177.4514 -55.7172 65.4234 64.1818 -174.084 -52.9435 55.6781 -65.8229 172.5746 -64.2907 174.2083 52.6058 175.0063 53.5052 -68.0972 179.9454 -57.8874 57.7917 57.8271 179.9943 -64.3266 -57.9004 64.2668 179.9459 179.9308 -59.8465 59.7034 57.9973 178.22 -62.2301 -58.1581 62.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945696 0.000000 2.817724 2.321776 0.000000 7.545252 4.210112 5.006353 0.000000 6.474648 2.683202 3.781289 1.532831 0.000000 8.921424 5.050337 6.289161 1.530754 2.526713 0.000000 5.048935 2.370759 2.467493 2.543648 1.525661 3.895304 0.000000 10.086219 6.527600 7.562088 2.560526 3.910048 1.531547 5.103250 0.000000 2.426069 3.676474 1.466716 5.334382 4.437475 6.780299 2.924267 7.859542 0.000000 2.421761 2.827969 1.462759 6.323000 4.973545 7.498939 3.830273 8.851258 2.460246 0.000000 4.176911 1.233482 1.393331 3.874311 2.500147 5.026505 1.507726 6.382899 2.542433 2.474156 0.000000 11.440805 7.545933 8.844143 3.930536 5.086415 2.560120 6.425820 1.530265 9.264712 10.057019 7.585751 0.000000 1.430003 4.692587 2.453290 6.520707 5.643853 7.963472 4.155473 9.011529 1.523483 2.847641 3.675106 10.420936 0.000000 1.430037 4.088207 2.451034 7.315915 6.054252 8.555444 4.807536 9.850176 2.851131 1.522005 3.628432 11.099066 2.357598 0.000000 12.599119 8.953949 10.085546 5.084735 6.400136 3.906665 7.627809 2.524662 10.360624 11.362318 8.889943 1.529377 11.494941 12.365355 0.000000 13.934517 10.040332 11.358288 6.406850 7.605995 5.079400 8.928113 3.878376 11.731489 12.576190 10.105202 2.520863 12.876516 13.615558 1.520528 0.000000 7.640449 4.644014 5.158426 1.096458 2.164011 2.161696 2.787908 2.801208 5.291984 6.516071 4.166523 4.232312 6.581395 7.558631 5.204366 6.585643 0.000000 7.460435 4.676481 5.161872 1.096567 2.162882 2.160582 2.769335 2.793095 5.315841 6.531944 4.178809 4.215497 6.321453 7.329655 5.212178 6.594750 1.765566 0.000000 6.661455 2.635834 4.059296 2.159458 1.097525 2.735148 2.157060 4.171243 4.891946 5.099556 2.747085 5.169223 5.910844 6.073229 6.558930 7.663406 3.066327 2.515673 0.000000 6.841759 2.579162 4.037418 2.154543 1.097709 2.747816 2.160397 4.182909 4.842101 5.066517 2.715584 5.196182 6.164075 6.332153 6.562013 7.669065 2.496922 3.062306 1.760884 0.000000 9.025843 5.003784 6.432108 2.156831 2.740884 1.097169 4.160453 2.153674 7.057144 7.554584 5.128878 2.774316 8.123368 8.537662 4.205441 5.210988 3.063879 2.506624 2.490460 3.066088 0.000000 9.181301 4.983351 6.436640 2.157690 2.748773 1.097102 4.178569 2.155075 7.044625 7.549285 5.126912 2.791128 8.331977 8.742301 4.185939 5.190686 2.504516 3.063755 3.052225 2.512716 1.760997 0.000000 4.894479 3.075895 2.736837 2.800291 2.154976 4.200796 1.095537 5.254790 2.887018 4.124516 2.133241 6.626794 3.820400 4.784047 7.744859 9.089692 3.162232 2.577575 2.482534 3.063498 4.352509 4.725602 0.000000 5.162369 3.073746 2.737026 2.761667 2.151995 4.186838 1.095660 5.229476 2.807519 4.125637 2.130946 6.621123 4.213996 5.148142 7.712735 9.065208 2.554913 3.077261 3.059605 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7.050110 6.828820 4.787415 4.448802 7.886042 7.740692 3.127546 2.580169 9.537725 10.889003 12.097729 11.608793 3.093619 2.533679 11.272826 11.928133 12.383391 13.634572 0.000000 12.636178 9.407352 10.289994 5.276429 6.678144 4.248511 7.797463 2.806885 10.471585 11.628673 9.161041 2.178109 11.405625 12.444525 1.109395 2.182013 5.459426 5.148226 6.812281 7.042326 4.441175 4.785007 7.691003 7.947618 2.574959 3.132143 9.553773 11.071940 12.229373 11.565951 2.533598 3.093599 10.960733 11.811184 12.067912 13.484349 1.774680 0.000000 14.917484 11.327737 12.419364 7.360403 8.667206 6.100222 9.921052 4.780822 12.692332 13.709066 11.219052 3.540832 13.732534 14.647804 2.204935 1.105715 7.463739 7.453704 8.800199 8.798970 6.269231 6.269704 9.971203 10.016041 4.935208 4.938945 11.809948 13.214246 14.244123 13.560380 3.820378 3.820472 13.344156 14.165694 14.311033 15.654684 2.530069 2.531059 0.000000 14.208214 10.342757 11.667501 6.724576 7.855282 5.318984 9.223531 4.284411 12.112216 12.868268 10.390881 2.844705 13.113888 13.791050 2.198121 1.106501 7.073546 6.840710 7.793805 7.984726 5.204653 5.498839 9.298118 9.495281 4.471436 4.815378 11.313700 12.718182 13.476137 12.605257 2.617986 3.167341 12.659302 13.662366 13.380150 14.759585 3.108419 2.547735 1.787317 0.000000 14.327042 10.384090 11.669895 6.724851 7.860802 5.320503 9.224446 4.284310 12.090757 12.877955 10.407222 2.843664 13.243263 13.940932 2.198194 1.106532 6.843451 7.066731 8.002286 7.794391 5.503296 5.205496 9.460149 9.320770 4.812510 4.473484 11.299323 12.557401 13.354731 12.643293 3.164553 2.617690 12.931269 13.763552 13.665837 14.896471 2.548915 3.108490 1.787360 1.785410 0.000000 1.9311406 0.1090952 0.1051202 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= 195 195 195 195 196 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 8486 LenP2D= 26778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 196 196 196 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -714.197292090564 -714.203047670103 -0.005755579539 -714.473695886121 -0.270648216018 -714.409430820532 0.064265065589 -714.594722148352 -0.185291327820 -714.616316141426 -0.021593993074 -714.617135551493 -0.000819410067 -714.617241228473 -0.000105676979 -714.617259008182 -0.000017779709 -714.617248806069 0.000010202113 -714.617248992750 -0.000000186682 -714.617249041160 -0.000000048409 -714.617249178454 -0.000000137295 -714.617249202758 -0.000000024304 -714.617249203251 -0.000000000493 -714.617249203292 -0.000000000042 -714.617249203289 0.000000000003 -714.617249203 17 7.119452972459e+02 -3.831125897779e+03 1.321315392984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283822. IVT= 153872 IEndB= 153872 NGot= 4160749568 MDV= 3915162607 LenX= 3915162607 LenY= 3915118066 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61786242e-02 -1.13368809e+00 -3.48220687e-02 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 8 8 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 0.029615544 -0.012949807 -0.007845291 0.005540918 0.053114443 0.006941129 -0.011788346 0.006396424 0.012111419 0.001275824 0.006154605 0.001953899 -0.004526842 -0.003539108 -0.001018024 -0.002198973 -0.004695016 -0.000030071 -0.006327567 -0.001089088 -0.000981512 0.003688507 0.004583009 0.000645935 -0.003848760 0.003766135 -0.002404831 0.000562524 0.003818878 -0.002923715 0.006272423 -0.038829309 -0.004827851 0.004023199 -0.008772060 -0.002951056 -0.006175065 -0.009578457 -0.001971295 0.000263298 0.013762092 0.001089476 -0.000846362 0.005792785 0.001578190 -0.006265657 -0.002565874 0.000059229 -0.000406813 -0.004932675 -0.007267097 -0.000087275 -0.007122351 0.005291033 0.000700129 0.003904338 0.003771906 0.001326692 0.004748679 -0.002271357 0.000698700 0.004629361 0.006694811 -0.000128038 0.006378341 -0.004913406 -0.000200079 -0.008931849 0.003086083 -0.000897393 -0.008224561 -0.005226223 0.000473928 -0.006598387 0.005012330 -0.000853656 -0.004476893 -0.006967853 -0.006365520 -0.001129565 0.001469954 0.005420547 -0.006360466 -0.008380571 0.008906106 0.003476955 -0.006552585 -0.006850559 0.003640870 0.001083001 -0.000666576 0.004018226 0.006941553 -0.001056341 0.006624034 -0.004712102 -0.007136514 0.000017463 0.009347650 0.004414294 -0.004257808 -0.002715441 -0.006029049 0.002254999 0.009487947 0.006112011 0.000559240 -0.001887744 0.001971039 -0.004213113 -0.006611774 0.001837205 -0.006539898 0.004339559 -0.007960633 -0.002480252 -0.000327598 -0.001221371 0.003766384 0.006209807 -0.001265499 0.005879276 -0.004327514 0.053114443 0.008312494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.629867647923 -714.629909026732 -0.000041378809 -714.629909179542 -0.000000152810 -714.629909257538 -0.000000077996 -714.629909303862 -0.000000046324 -714.629909305448 -0.000000001586 -714.629909305857 -0.000000000409 -714.629909305896 -0.000000000039 -714.629909305891 0.000000000005 -714.629909306 9 7.109221677778e+02 -3.801801963898e+03 1.307296765149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283822. IVT= 153872 IEndB= 153872 NGot= 4160749568 MDV= 3915162607 LenX= 3915162607 LenY= 3915118066 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= 22155 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 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 -18.769453 -18.725346 -14.032445 -9.995025 -9.954217 -9.948359 -9.947049 -9.931774 -9.907570 -9.887046 -9.885921 -9.885125 -9.883514 -9.883351 -9.882345 -9.876710 -0.946824 -0.935700 -0.851851 -0.730111 -0.716872 -0.709925 -0.683106 -0.659504 -0.632067 -0.603717 -0.583438 -0.555634 -0.528351 -0.510684 -0.507041 -0.493651 -0.447781 -0.435743 -0.432027 -0.428141 -0.425464 -0.413523 -0.403006 -0.387852 -0.378815 -0.372542 -0.369233 -0.360338 -0.352855 -0.350201 -0.338758 -0.331232 -0.324015 -0.319389 -0.310892 -0.304095 -0.302023 -0.285365 -0.284242 -0.275268 -0.272952 -0.269993 -0.269094 -0.258658 -0.225139 -0.197329 -0.195239 -0.019525 0.042814 0.076007 0.078204 0.085212 0.090788 0.093612 0.094482 0.105057 0.110640 0.115565 0.121119 0.123734 0.128371 0.142404 0.142756 0.150121 0.154414 0.157085 0.160008 0.162950 0.166956 0.172249 0.173650 0.180439 0.184168 0.187361 0.193607 0.197072 0.197702 0.203873 0.204450 0.207664 0.211462 0.225510 0.230997 0.234647 0.241860 0.245530 0.247500 0.252929 0.270973 0.273202 0.281474 0.282147 0.287127 0.296003 0.301748 0.308085 0.310524 0.319756 0.322515 0.330652 0.332450 0.342621 0.348168 0.355632 0.368807 0.372117 0.376069 0.386795 0.393707 0.414556 0.424233 0.432813 0.441632 0.452853 0.453941 0.472360 0.480148 0.489039 0.492668 0.507247 0.520141 0.530848 0.532911 0.543180 0.546694 0.571559 0.598226 0.668456 0.677581 0.682215 0.731281 0.793569 0.812769 0.834546 0.851112 0.860527 0.870452 0.883538 0.900879 0.906223 0.928862 0.943107 0.947996 0.966467 0.973751 0.978093 0.983978 0.995506 1.009073 1.018805 1.043281 1.051123 1.065300 1.077371 1.086807 1.097481 1.099449 1.103489 1.123223 1.125406 1.138870 1.155798 1.161685 1.170928 1.178271 1.194330 1.196980 1.220981 1.237534 1.258938 1.286156 1.360883 1.402081 1.470324 1.479048 1.554329 1.680483 1.692230 22.425262 22.460279 22.514394 22.533590 22.565240 22.587800 22.599430 22.630909 22.637373 22.659118 22.679881 22.693052 22.695245 31.506582 41.509993 41.563177 29.118328 29.117742 22.046416 15.958315 15.958704 15.958678 15.957462 15.957167 15.956183 15.958175 15.957625 15.958942 15.958434 15.957847 15.958253 15.957727 2.310963 2.502519 2.155446 1.338751 1.439246 1.432569 1.463316 1.625842 1.473501 1.561244 1.526135 1.517857 1.430558 1.189603 1.238777 1.318090 1.336858 1.191734 1.084990 1.533238 1.070750 0.939957 1.241984 1.101437 1.166992 1.138621 1.180283 1.255585 1.403997 1.405355 1.306552 1.198082 1.480598 1.260869 1.476565 1.312536 1.337895 1.228172 1.112348 1.175842 1.075351 1.991974 1.038181 1.534508 2.184097 2.356892 2.078423 2.082887 2.062213 1.100858 1.114429 1.062116 1.056534 1.156979 1.264928 1.438809 1.212291 1.347651 1.142602 1.190675 1.198022 1.318731 1.482419 1.190381 1.077205 1.116247 1.167184 1.260355 1.437408 1.354741 1.349093 0.954256 1.204695 1.314091 1.478499 1.160851 1.117058 1.362448 1.164782 1.280303 1.384016 1.609665 1.163829 1.408878 1.390761 1.648871 1.835443 1.543099 1.392106 1.631024 1.264364 1.326374 1.453508 1.779287 1.387139 1.774189 1.060075 1.459345 1.460618 1.870455 1.535885 1.580539 1.868478 1.674784 1.629482 1.855431 1.806632 1.878882 2.134741 2.136723 1.800651 2.325520 2.121651 2.359961 2.333371 2.095436 1.611284 2.310985 1.973421 2.642123 3.234004 2.212112 1.739259 1.569928 1.542475 2.106745 2.084104 2.260813 2.233778 2.423540 2.262491 2.374962 2.563594 2.897289 3.016311 2.825830 2.785654 2.873483 3.014529 2.842431 2.988356 2.838762 2.847888 3.070463 3.047206 3.040537 2.519889 2.971781 3.057836 3.084151 2.661957 2.574432 2.874542 2.651638 2.575643 2.607673 2.657364 2.625406 2.644242 2.689356 2.815833 2.676340 2.611919 2.577532 2.570170 2.581390 2.672696 2.675881 2.647347 2.840644 2.685196 2.875882 3.511547 3.066198 2.859467 2.924964 5.187399 5.165433 57.407465 57.406423 57.414874 57.411709 57.414418 57.376457 57.409898 57.401799 57.389887 57.388791 57.378954 57.375688 57.373396 80.072757 105.847520 105.845274 7.109221677778D+02 PT2063.199S 2017-06-12T10:47:05.000+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 O O 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 -0.223407 -0.252306 -0.143654 -0.391584 -0.383487 -0.389992 -0.564791 -0.385521 -0.380510 -0.374490 0.233213 -0.365954 -0.307800 -0.316988 -0.367176 -0.703959 0.193723 0.191516 0.220154 0.223023 0.198786 0.200485 0.230674 0.230419 0.195182 0.193151 0.241835 0.233134 0.226901 0.261675 0.196704 0.193441 0.194260 0.224978 0.199056 0.227645 0.200283 0.200511 0.216517 0.212142 0.212213 0.00000 -9.94836 -9.94705 -9.93177 -9.90757 -9.88705 -9.88592 -9.88513 -9.88351 -9.88335 -9.88235 -9.87671 -0.94682 -0.93570 -0.85185 -0.73011 -0.71687 -0.70992 -0.68311 -0.65950 -0.63207 -0.60372 -0.58344 -0.55563 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13243 0.85934 0.95076 0.90112 1.08763 0.98060 1.33082 0.33600 0.19264 0.47375 1.13251 0.85921 0.97036 0.86730 1.30856 1.03424 1.03623 0.46021 0.23139 0.38465 1.15921 0.83109 0.81918 0.69732 0.95428 0.95209 1.16893 0.07247 0.08222 0.41509 1.17431 0.81421 0.72261 0.62161 0.86272 0.87804 0.91072 0.05221 0.14581 0.18636 1.17428 0.81421 0.72312 0.62514 0.83987 0.88675 0.93348 0.03535 0.10858 0.24407 1.17431 0.81421 0.72355 0.61960 0.85739 0.87882 0.91588 0.04734 0.14000 0.21111 1.17426 0.81415 0.72295 0.65552 0.86719 0.89370 0.91615 0.11668 0.17879 0.19811 1.17431 0.81422 0.72376 0.61789 0.86054 0.87757 0.91269 0.04736 0.14582 0.19659 1.17429 0.81424 0.73388 0.62755 0.93920 0.78852 0.92010 0.12635 0.07899 0.16950 1.17428 0.81423 0.73325 0.61852 0.81196 0.90961 0.92932 0.06491 0.14527 0.16449 1.17458 0.81410 0.78857 0.25234 0.87001 0.86211 0.73444 0.04823 0.04521 0.16767 1.17432 0.81423 0.72487 0.61210 0.85832 0.87737 0.91373 0.04143 0.13761 0.19992 1.17441 0.81418 0.74578 0.59905 0.77796 0.87636 0.93123 0.07947 0.13740 0.15486 1.17442 0.81417 0.74624 0.60445 0.94034 0.73191 0.91248 0.17191 0.05824 0.14799 1.17431 0.81428 0.72448 0.60687 0.85325 0.87979 0.91535 0.04582 0.14596 0.19598 1.17426 0.81436 0.72497 0.68421 0.88024 0.90288 0.91541 0.16249 0.20484 0.23286 0.51398 0.30061 0.51387 0.30151 0.51152 0.26481 0.51225 0.27084 0.51350 0.29121 0.51352 0.29162 0.50988 0.26468 0.51034 0.26104 0.51369 0.29864 0.51369 0.29864 0.51517 0.24995 0.51115 0.25926 0.51156 0.26418 0.50275 0.23206 0.51346 0.29790 0.51348 0.29784 0.51192 0.29692 0.51501 0.26401 0.51222 0.28718 0.51502 0.26166 0.51421 0.29164 0.51421 0.29159 0.51143 0.27391 0.51093 0.27896 0.51092 0.27905 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 O O 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 -0.245082 -0.284668 -0.151877 -0.368608 -0.384844 -0.382213 -0.537488 -0.370757 -0.372611 -0.365847 0.242734 -0.353897 -0.290705 -0.302154 -0.356097 -0.696522 0.185413 0.184627 0.223673 0.216916 0.195291 0.194861 0.225437 0.228619 0.187675 0.187671 0.234877 0.229589 0.224266 0.265185 0.188634 0.188679 0.191162 0.220977 0.200602 0.223315 0.194155 0.194202 0.214657 0.210117 0.210034 0.00000 -1.30518323e-01 -1.13977762e+00 -2.41057175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3317 -2.8970 -0.6127 2.9796 -107.4531 -104.7579 -97.6921 0.4500 -1.1301 -0.1480 -4.1521 -1.4569 5.6089 0.4500 -1.1301 -0.1480 4.5305 -17.9507 -4.2907 25.0418 45.8242 -6.4559 23.7237 2.4290 -4.5205 4.9686 -13486.8924 -709.4267 -239.8582 404.7621 -7.2382 -72.8820 -10.9730 -4.5649 -4.3417 -2182.1706 -2095.7624 -151.7315 24.4594 -8.2520 -5.7938 0 -714.6299093 3.606E-9 1.63E-5 -3.0869734,-1.0831392,4.1701126,0.3345439,-0.840199,-0.1100091 C01 [X(C13H25N1O2)] -0.1305183 -1.1397776 -0.2410572 @ -0.000014153 0.000054184 0.000025388 -0.000012747 0.000035192 -0.000001837 0.000002570 0.000003595 -0.000018073 0.000009589 0.000022898 0.000003832 -0.000007865 -0.000018547 -0.000033554 0.000008271 -0.000005543 -0.000005893 0.000012997 0.000049455 0.000007722 -0.000011129 0.000004252 0.000002546 -0.000018616 0.000013370 -0.000005467 0.000013490 0.000037938 -0.000030431 0.000018167 -0.000088425 -0.000001983 0.000006113 -0.000004474 -0.000000276 -0.000005323 -0.000043393 0.000010527 0.000019998 -0.000067775 0.000003088 -0.000012672 0.000001629 0.000005456 0.000000816 -0.000006516 -0.000003077 -0.000000669 0.000002192 0.000004391 -0.000003835 -0.000002340 -0.000001507 -0.000009829 -0.000001295 0.000005280 0.000014990 -0.000000935 0.000018462 -0.000004772 0.000001593 -0.000000953 0.000002381 -0.000009489 0.000009007 0.000006115 0.000004165 -0.000001717 -0.000011781 -0.000012521 -0.000002242 0.000004418 -0.000000383 -0.000001857 -0.000001917 0.000005508 0.000007409 0.000004834 -0.000002878 0.000001082 -0.000006380 0.000006485 0.000010025 -0.000013734 -0.000004791 0.000012352 0.000000434 -0.000003406 0.000006638 0.000000641 0.000002854 -0.000000353 -0.000002784 -0.000007657 0.000007375 0.000004554 0.000012345 -0.000015315 0.000005840 0.000009739 -0.000005136 -0.000002915 0.000007410 -0.000013331 -0.000003259 0.000001929 -0.000011725 -0.000004799 0.000001717 0.000006156 0.000008402 0.000000058 -0.000003931 0.000002452 0.000006102 0.000005261 0.000001330 -0.000000245 -0.000000803 0.000000777 -0.000003995 0.000007465 202.1445999999999 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000079182 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3061.inp" -scrdir="/scratch/" chk=000079182-Freq.chk nprocshared=8 mem=31GB #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 000079182 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000094 0.000025 0.089971 0.027002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.342542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.9531160713 210 484 210 63 63 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 41 41 41 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.923152 0.000000 2.879847 2.321278 0.000000 7.612969 4.354939 5.064220 0.000000 6.557531 2.820756 3.840563 1.544487 0.000000 9.029051 5.255857 6.390506 1.545328 2.576587 0.000000 5.120642 2.459901 2.506075 2.561229 1.541511 3.946747 0.000000 10.158110 6.730392 7.644655 2.581228 3.960644 1.545364 5.142446 0.000000 2.488251 3.708512 1.476703 5.404858 4.510873 6.881175 2.981103 7.933713 0.000000 2.486865 2.793476 1.480751 6.399160 5.048337 7.624856 3.883788 8.961576 2.476328 0.000000 4.205815 1.271886 1.396405 3.934351 2.559286 5.135539 1.537780 6.479751 2.564330 2.490967 0.000000 11.552517 7.788559 8.962630 3.965383 5.159896 2.583327 6.491982 1.545347 9.368440 10.208104 7.718648 0.000000 1.469773 4.651278 2.472842 6.524953 5.669651 8.003233 4.170454 9.010236 1.545478 2.890270 3.655240 10.457449 0.000000 1.477854 3.972233 2.471538 7.343656 6.088934 8.628669 4.835525 9.899001 2.892414 1.538645 3.599586 11.190715 2.415647 0.000000 12.717909 9.219316 10.226362 5.163238 6.506468 3.966159 7.724441 2.582014 10.488137 11.533646 9.046815 1.545978 11.537366 12.465805 0.000000 14.091385 10.339884 11.533778 6.506304 7.737099 5.160553 9.052908 3.961185 11.891146 12.785242 10.295706 2.577232 12.955788 13.754059 1.544042 0.000000 7.707612 4.833226 5.205083 1.110989 2.185613 2.178270 2.789145 2.811135 5.335057 6.593873 4.237981 4.251307 6.564963 7.593130 5.281942 6.685079 0.000000 7.493130 4.764364 5.211636 1.110991 2.182890 2.178453 2.796903 2.801714 5.388495 6.589416 4.213368 4.247207 6.305192 7.327985 5.271347 6.677729 1.777277 0.000000 6.704350 2.669329 4.098100 2.187978 1.105794 2.823366 2.172077 4.261275 4.955470 5.140387 2.758198 5.295280 5.919675 6.064564 6.699332 7.832272 3.104109 2.542493 0.000000 6.955791 2.788556 4.101799 2.186996 1.106444 2.811631 2.173911 4.260442 4.913987 5.155333 2.803457 5.287158 6.209703 6.390824 6.699058 7.827278 2.553953 3.101729 1.763872 0.000000 9.147116 5.175185 6.554840 2.179440 2.797502 1.109931 4.235986 2.180575 7.189778 7.691999 5.240436 2.814830 8.193888 8.620085 4.255282 5.280377 3.094013 2.537625 2.589279 3.118039 0.000000 9.329966 5.252269 6.558100 2.179861 2.809284 1.109956 4.237295 2.180894 7.154809 7.706201 5.270314 2.811676 8.399591 8.855418 4.256079 5.279650 2.529855 3.094442 3.153673 2.589041 1.774939 0.000000 4.953809 3.159149 2.805735 2.769244 2.178615 4.222180 1.110223 5.235400 2.944568 4.212094 2.174240 6.652469 3.820904 4.837314 7.776615 9.160445 3.077116 2.543131 2.548518 3.090536 4.431181 4.760774 0.000000 5.257464 3.201653 2.762725 2.810681 2.180999 4.244745 1.109500 5.280733 2.854318 4.172885 2.178452 6.683966 4.241844 5.194224 7.823368 9.197266 2.580078 3.155221 3.090207 2.520276 4.779508 4.425535 1.774493 0.000000 10.063434 6.994771 7.737989 2.811088 4.246400 2.180116 5.260422 1.110498 7.919565 9.091989 6.647163 2.179698 8.848539 9.880529 2.807581 4.247427 3.140106 2.573288 4.446673 4.790923 2.534431 3.096166 5.116222 5.471158 0.000000 10.226204 7.051169 7.737765 2.808355 4.252589 2.180653 5.258330 1.110535 7.883552 9.101609 6.668545 2.179785 9.035051 10.083796 2.811369 4.250521 2.580545 3.119885 4.797044 4.464031 3.096323 2.538705 5.400443 5.160563 1.776160 0.000000 3.433244 3.961494 2.131501 4.649284 4.016295 6.175872 2.497554 7.095750 1.100993 3.426437 2.698167 8.576375 2.179834 3.873865 9.612552 11.054157 4.503790 4.540544 4.576033 4.557323 6.563395 6.540731 2.263947 2.235514 7.023436 6.997369 0.000000 2.768194 4.295265 2.120982 6.000568 5.136292 7.461120 3.656835 8.489141 1.109838 2.778934 3.229784 9.919860 2.175148 3.326447 11.020499 12.424346 5.762186 6.107665 5.712081 5.360579 7.877362 7.617797 3.816417 3.244351 8.563136 8.320442 1.791652 0.000000 2.773578 3.480040 2.122471 6.955107 5.636172 8.185806 4.461122 9.506011 2.781108 1.108891 3.164245 10.756232 3.328326 2.175887 12.071148 13.326112 7.003207 7.244611 5.877661 5.589574 8.359430 8.161686 4.914097 4.506340 9.714271 9.542007 3.789785 2.623988 0.000000 3.449732 2.280141 2.097453 6.401723 4.933441 7.465637 4.050268 8.891909 3.401487 1.103000 2.518628 10.026646 3.866527 2.198711 11.424394 12.590384 6.727013 6.673297 4.854128 4.932096 7.416968 7.477775 4.497557 4.517488 9.081736 9.129968 4.216593 3.770390 1.800188 0.000000 11.649003 7.735749 9.083423 4.255121 5.275404 2.811772 6.674581 2.181096 9.601067 10.260894 7.791170 1.110256 10.608452 11.187446 2.179890 2.803338 4.787698 4.446169 5.175984 5.456483 2.586737 3.131863 6.790972 7.038364 2.537661 3.096206 8.863512 10.239912 10.891158 9.992411 0.000000 11.792907 7.791703 9.086862 4.255949 5.284401 2.815928 6.676190 2.181354 9.574082 10.273544 7.813469 1.110264 10.766946 11.371088 2.180093 2.804156 4.442663 4.784783 5.484352 5.176766 3.143626 2.587815 7.010047 6.802527 3.096312 2.535058 8.845012 10.040544 10.741948 10.040953 1.775585 0.000000 2.123946 4.599289 2.776018 6.267768 5.466830 7.701798 4.074093 8.681962 2.186440 3.304804 3.669293 10.105185 1.112412 2.690373 11.170607 12.573364 6.459982 5.903310 5.556710 6.155644 7.777978 8.212066 3.499083 4.379930 8.417990 8.816615 2.489742 3.095248 4.013882 4.081774 10.168128 10.502824 0.000000 2.060042 5.668117 3.432631 7.104908 6.419962 8.626201 4.896667 9.507775 2.196333 3.872565 4.594717 11.000874 1.102747 3.341822 11.984185 13.446868 7.021275 6.822045 6.766970 6.983981 8.900387 9.056430 4.469880 4.789642 9.295808 9.440333 2.567746 2.479327 4.118456 4.901560 11.221904 11.343810 1.809647 0.000000 2.126529 3.892151 2.774885 7.139401 5.913510 8.368610 4.770965 9.626744 3.304072 2.183788 3.613361 10.884068 2.687426 1.111229 12.154037 13.418100 7.530320 7.013828 5.716741 6.344828 8.239551 8.691927 4.614446 5.331493 9.526266 9.917769 4.090522 4.010055 3.096646 2.503957 10.788784 11.139645 2.481339 3.672114 0.000000 2.063305 4.711659 3.433565 8.360184 7.048353 9.603351 5.850105 10.914464 3.874231 2.193051 4.523271 12.172971 3.337161 1.102052 13.480019 14.740712 8.612032 8.387630 6.986715 7.262294 9.566452 9.773575 5.916240 6.188149 10.928137 11.107450 4.906246 4.115844 2.483322 2.610474 12.147003 12.312550 3.671004 4.113573 1.808739 0.000000 12.769955 9.454237 10.294031 5.278051 6.686140 4.252019 7.799835 2.807905 10.447941 11.640799 9.180947 2.178337 11.554200 12.610783 1.109408 2.182036 5.160710 5.444185 7.050110 6.828820 4.787415 4.448802 7.886042 7.740691 3.127546 2.580168 9.537725 10.889002 12.097729 11.608793 3.093619 2.533680 11.272825 11.928132 12.383390 13.634571 0.000000 12.636178 9.407352 10.289995 5.276430 6.678144 4.248511 7.797464 2.806885 10.471586 11.628674 9.161041 2.178109 11.405626 12.444525 1.109395 2.182012 5.459426 5.148227 6.812282 7.042326 4.441176 4.785007 7.691004 7.947618 2.574959 3.132143 9.553773 11.071940 12.229373 11.565951 2.533598 3.093600 10.960733 11.811185 12.067912 13.484349 1.774680 0.000000 14.917484 11.327736 12.419364 7.360403 8.667206 6.100222 9.921053 4.780822 12.692332 13.709066 11.219051 3.540833 13.732534 14.647804 2.204935 1.105715 7.463739 7.453704 8.800199 8.798970 6.269231 6.269704 9.971203 10.016040 4.935208 4.938944 11.809948 13.214246 14.244123 13.560380 3.820377 3.820473 13.344156 14.165694 14.311032 15.654684 2.530070 2.531058 0.000000 14.208214 10.342756 11.667501 6.724576 7.855282 5.318983 9.223531 4.284411 12.112216 12.868268 10.390880 2.844705 13.113888 13.791049 2.198121 1.106501 7.073546 6.840710 7.793806 7.984726 5.204652 5.498839 9.298118 9.495280 4.471436 4.815378 11.313700 12.718182 13.476137 12.605256 2.617986 3.167341 12.659301 13.662365 13.380149 14.759584 3.108419 2.547735 1.787317 0.000000 14.327042 10.384089 11.669895 6.724851 7.860803 5.320503 9.224447 4.284310 12.090756 12.877955 10.407221 2.843664 13.243263 13.940932 2.198194 1.106533 6.843451 7.066731 8.002286 7.794390 5.503295 5.205496 9.460149 9.320769 4.812510 4.473483 11.299323 12.557400 13.354731 12.643293 3.164553 2.617690 12.931269 13.763552 13.665836 14.896470 2.548915 3.108490 1.787361 1.785411 0.000000 C13H25NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,12,8,6,4,5,7,9,10,13,14,11,3,2,1/E:(9,10)(11,12)/CRV:13.3,15.1/rA:41OO1NCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3;s3;s2s3s7;s8;s1s9;s1s10;s12;s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9311406 0.1090952 0.1051202 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= 10731 NPrTT= 53061 LenC2= 8486 LenP2D= 26778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.55D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 195 195 195 195 195 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -714.231731272555 -714.185771734965 0.045959537590 -714.466151184441 -0.280379449476 -714.459060220366 0.007090964075 -714.591782572200 -0.132722351833 -714.628705197913 -0.036922625714 -714.629677574777 -0.000972376864 -714.629798338405 -0.000120763628 -714.629811308204 -0.000012969799 -714.629907784988 -0.000096476784 -714.629907933457 -0.000000148468 -714.629908001125 -0.000000067669 -714.629908191145 -0.000000190020 -714.629908219410 -0.000000028264 -714.629908220368 -0.000000000958 -714.629908220413 -0.000000000045 -714.629908220415 -0.000000000002 -714.629908220 17 7.109221580956e+02 -3.801801892659e+03 1.307296710272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284178. IVT= 154228 IEndB= 154228 NGot= 4160749568 MDV= 3915162251 LenX= 3915162251 LenY= 3915117710 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= 22155 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141960. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 1.61D+02 5.63D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 3.97D+01 1.99D+00. 123 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 7.49D-02 3.10D-02. 122 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 3.83D-05 5.09D-04. 53 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 2.33D-09 4.06D-06. 3 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 8.14D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 547 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.239 -4.084 143.566 -0.765 3.300 118.063 252.305 -17.148 259.017 -6.635 12.152 204.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1533.300S 2017-06-12T10:50:40.000+02:00 -18.76945 -18.72535 -14.03244 -9.99503 -9.95422 -9.94836 -9.94705 -9.93177 -9.90757 -9.88705 -9.88592 -9.88513 -9.88352 -9.88335 -9.88235 -9.87671 -0.94682 -0.93570 -0.85185 -0.73011 -0.71687 -0.70993 -0.68311 -0.65950 -0.63207 -0.60372 -0.58344 -0.55563 -0.52835 -0.51068 -0.50704 -0.49365 -0.44778 -0.43574 -0.43203 -0.42814 -0.42546 -0.41352 -0.40301 -0.38785 -0.37882 -0.37254 -0.36923 -0.36034 -0.35286 -0.35020 -0.33876 -0.33123 -0.32402 -0.31939 -0.31089 -0.30409 -0.30202 -0.28537 -0.28424 -0.27527 -0.27295 -0.26999 -0.26909 -0.25866 -0.22514 -0.19733 -0.19524 -0.01952 0.04281 0.07601 0.07820 0.08521 0.09079 0.09361 0.09448 0.10506 0.11064 0.11556 0.12112 0.12373 0.12837 0.14240 0.14276 0.15012 0.15441 0.15708 0.16001 0.16295 0.16695 0.17225 0.17365 0.18044 0.18417 0.18736 0.19361 0.19707 0.19770 0.20387 0.20445 0.20766 0.21146 0.22551 0.23100 0.23465 0.24186 0.24553 0.24750 0.25293 0.27097 0.27320 0.28147 0.28215 0.28712 0.29600 0.30175 0.30808 0.31052 0.31975 0.32251 0.33065 0.33245 0.34262 0.34817 0.35563 0.36881 0.37212 0.37607 0.38679 0.39370 0.41455 0.42423 0.43281 0.44163 0.45286 0.45393 0.47235 0.48015 0.48904 0.49267 0.50725 0.52014 0.53085 0.53291 0.54318 0.54669 0.57156 0.59822 0.66846 0.67758 0.68223 0.73128 0.79358 0.81278 0.83455 0.85111 0.86053 0.87046 0.88354 0.90088 0.90622 0.92886 0.94311 0.94800 0.96647 0.97375 0.97809 0.98398 0.99551 1.00907 1.01880 1.04328 1.05112 1.06530 1.07737 1.08681 1.09748 1.09945 1.10349 1.12322 1.12541 1.13887 1.15580 1.16169 1.17093 1.17827 1.19433 1.19698 1.22098 1.23753 1.25894 1.28616 1.36088 1.40208 1.47033 1.47905 1.55433 1.68048 1.69223 22.42526 22.46028 22.51439 22.53359 22.56524 22.58780 22.59943 22.63091 22.63737 22.65912 22.67988 22.69305 22.69524 31.50659 41.50999 41.56318 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 O O 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 -0.245083 -0.284652 -0.151787 -0.368623 -0.384860 -0.382218 -0.537470 -0.370762 -0.372735 -0.365871 0.242676 -0.353911 -0.290654 -0.302142 -0.356090 -0.696524 0.185415 0.184634 0.223676 0.216923 0.195292 0.194868 0.225440 0.228617 0.187681 0.187671 0.234899 0.229613 0.224264 0.265193 0.188635 0.188687 0.191150 0.220972 0.200593 0.223319 0.194154 0.194203 0.214658 0.210116 0.210036 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 O N C C C C C C C C C C C C C -0.245083 -0.284652 -0.151787 0.001426 0.055739 0.007943 -0.083413 0.004589 0.091777 0.123586 0.242676 0.023411 0.121467 0.121770 0.032267 -0.061714 0.00000 -1.31102729e-01 -1.14665807e+00 -2.05607495e-01 2.02238933e+02 -4.08379646e+00 1.43565815e+02 -7.64556317e-01 3.29951370e+00 1.18062845e+02 -12.9407 -5.9398 0.0002 0.0011 0.0015 6.6120 14.6159 35.4885 36.2842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9038 34.3851 35.6079 44.6069 64.9652 86.0273 88.9952 101.6034 130.1594 140.1866 155.1042 164.3112 179.6515 226.0980 228.9431 274.0924 308.4672 340.1591 351.2666 394.7104 421.9205 453.4499 460.0614 510.2155 542.3599 562.5194 620.9732 719.6153 724.4858 744.8372 757.1421 792.1617 795.0883 831.7578 856.8672 887.9878 894.6729 929.6043 933.7932 990.6779 1002.1009 1011.2825 1017.0926 1027.1145 1048.2817 1050.2807 1070.3124 1075.0984 1080.3432 1083.3557 1098.7117 1109.1363 1122.3930 1182.1698 1185.1975 1191.4580 1200.5426 1219.9136 1220.6122 1252.6732 1257.3460 1261.7632 1273.2296 1276.9652 1284.2011 1288.0364 1291.3688 1295.3972 1322.4059 1328.0934 1340.5528 1348.1107 1352.6052 1355.1665 1358.3455 1365.4049 1388.4381 1410.7995 1443.8294 1446.4884 1452.2999 1454.2551 1459.6121 1461.1546 1461.7164 1464.3346 1469.8140 1475.9885 1476.6608 1483.4814 1488.0801 1583.7613 2944.0486 2944.6647 2949.4553 2953.0713 2956.7021 2958.8828 2960.8545 2967.5591 2970.6825 2971.1640 2981.2060 2982.5845 2988.1213 3000.5532 3001.5933 3005.7833 3020.8587 3036.9664 3064.9693 3067.7093 3069.7487 3079.8243 3081.7264 3089.2605 3096.1053 3.5287 2.1393 3.7996 2.8490 4.6077 1.6580 3.3499 3.5093 2.0280 2.0628 2.0909 4.5219 3.1642 1.1448 2.5047 2.9057 2.7069 4.1889 4.4962 1.8747 3.8494 2.7520 3.1256 3.5481 2.6511 3.3796 2.3157 1.0622 1.0864 1.1482 4.3623 1.4312 2.8748 1.6708 1.2969 1.9497 2.5492 1.3059 2.9605 4.4427 1.1573 2.3517 3.2764 2.7759 2.8859 2.3145 3.5333 2.6099 2.3019 2.1299 1.5127 1.9033 2.7288 2.4315 1.7599 1.0766 1.5156 1.4380 1.4211 1.3872 1.3299 1.5240 1.2018 1.0251 1.1457 1.1105 1.2531 1.1738 1.3366 1.3221 1.2345 1.5495 1.3512 1.6843 1.6362 1.3077 1.2175 2.6989 1.1039 1.0831 1.0897 1.0943 1.0760 1.1013 1.0877 1.0715 1.0794 1.0429 1.0787 1.0874 1.0919 8.0674 1.0681 1.0593 1.0590 1.0591 1.0594 1.0680 1.0591 1.0587 1.0678 1.0366 1.0649 1.0968 1.0992 1.0773 1.0857 1.0976 1.1044 1.1046 1.1035 1.1007 1.0993 1.0962 1.0957 1.0986 1.0925 0.0002 0.0015 0.0028 0.0033 0.0115 0.0072 0.0156 0.0213 0.0202 0.0239 0.0296 0.0719 0.0602 0.0345 0.0773 0.1286 0.1518 0.2856 0.3269 0.1721 0.4037 0.3334 0.3898 0.5442 0.4595 0.6301 0.5261 0.3241 0.3360 0.3753 1.4734 0.5291 1.0708 0.6811 0.5610 0.9058 1.2022 0.6649 1.5209 2.5690 0.6847 1.4170 1.9970 1.7254 1.8685 1.5043 2.3848 1.7773 1.5829 1.4728 1.0759 1.3795 2.0254 2.0021 1.4566 0.9005 1.2870 1.2608 1.2474 1.2825 1.2387 1.4296 1.1479 0.9849 1.1132 1.0855 1.2312 1.1605 1.3772 1.3739 1.3071 1.6592 1.4565 1.8224 1.7787 1.4364 1.3828 3.1649 1.3558 1.3352 1.3541 1.3635 1.3507 1.3853 1.3692 1.3537 1.3739 1.3386 1.3859 1.4099 1.4246 11.9224 5.4546 5.4116 5.4277 5.4417 5.4567 5.5091 5.4705 5.4930 5.5522 5.3918 5.5765 5.7488 5.7828 5.7148 5.7634 5.8424 5.9381 6.0028 6.1074 6.1032 6.1033 6.1260 6.1312 6.1775 6.1705 0.0976 0.4902 0.4861 0.0983 2.6728 0.0370 0.7818 0.1504 0.8136 0.0745 0.7769 1.9711 0.8944 0.0563 4.0039 17.9824 3.9706 2.1533 8.6563 1.0514 0.5169 0.2148 2.1461 1.1186 7.0429 18.6007 4.0586 16.3542 0.0918 4.8559 0.2335 4.3106 14.4461 0.3703 3.5630 3.0052 3.9587 0.0723 7.6934 12.1759 1.0906 11.6494 19.8199 24.2612 7.4412 30.4780 32.8854 5.5660 0.1489 0.8497 2.0675 3.0750 8.3303 8.9393 0.1320 0.6677 60.0759 64.5731 51.3958 7.2189 7.6782 47.8232 10.0020 0.2880 0.8208 0.5518 7.5019 3.2893 0.9832 3.6493 7.8074 1.3359 1.7576 0.3200 0.0666 1.3078 11.3215 129.7966 22.0963 5.0128 15.4944 6.5929 0.4761 6.1436 3.9020 0.4485 2.0444 12.2364 2.8816 3.2549 27.6912 245.8658 42.2465 13.2918 4.2996 0.7901 20.4301 47.4511 27.9046 144.6227 43.4661 35.7643 70.1599 3.3805 2.8847 17.7914 12.2424 10.6906 0.2740 110.3215 55.7375 113.3840 55.2297 40.4506 11.3657 36.1004 17.4255 8 8 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 -0.06 -0.03 0.16 0.01 0.02 -0.07 0.02 0.01 -0.03 0.01 0.03 -0.15 0.01 0.03 -0.12 0.01 0.01 -0.06 0.01 0.03 -0.15 0.02 0.01 -0.08 0.02 0.02 -0.04 0.02 0.00 0.07 0.01 0.02 -0.08 0.02 -0.01 0.07 -0.07 -0.02 0.04 -0.07 -0.03 0.14 0.02 -0.02 0.05 0.03 -0.04 0.22 -0.01 0.09 -0.19 0.04 -0.03 -0.21 0.01 -0.02 -0.09 0.01 0.06 -0.08 0.04 -0.06 -0.01 -0.02 0.07 0.00 0.00 -0.01 -0.19 0.02 0.09 -0.18 0.07 -0.07 -0.16 -0.03 0.10 -0.14 0.01 0.03 -0.13 0.11 0.03 0.00 0.10 0.00 0.10 0.02 0.00 0.05 0.07 -0.11 0.13 -0.03 0.07 0.15 -0.16 -0.02 0.01 -0.07 -0.02 0.06 -0.15 -0.03 0.11 -0.05 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