Gaussian 09 GINC-KIMIK2151 CBGUSER 000152039 EM64L-G09RevD.01 2-Sep-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 253.14510319999982 0 1 AuxInfo=1/0/N:14,13,11,9,8,10,12,17,18,19,15,16,1,5,7,6,4,2,3/CRV:8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:37FO1O1O1NNNCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10;s11;s13;s2s5s6;s3s6s7;s6;s1s17;s4s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2638.inp" -scrdir="/scratch/" chk=000152039.chk nprocshared=12 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 000152039 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 15 16 19 12 15 32 15 16 17 16 19 37 9 10 20 21 11 22 23 12 24 25 13 26 27 28 29 14 30 31 33 34 35 18 36 19 1.3457 1.2356 1.2335 1.2257 1.445 1.3919 1.013 1.4356 1.4292 1.3945 1.4037 1.384 1.0164 1.5319 1.5323 1.0968 1.097 1.5303 1.0972 1.0972 1.5263 1.0969 1.0965 1.5294 1.0966 1.0967 1.0954 1.0952 1.5205 1.0962 1.0962 1.0947 1.0945 1.0947 1.3307 1.0847 1.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 15 16 16 16 19 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 5 5 5 10 10 28 11 11 11 14 14 30 13 13 13 33 33 34 2 2 5 3 3 6 6 6 18 1 1 17 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 32 32 16 17 17 19 37 37 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 14 30 31 30 31 31 33 34 35 34 35 35 5 6 6 6 7 7 18 36 36 17 19 19 7 18 18 122.4436 117.4191 120.1334 125.1195 116.0499 118.8214 127.687 116.0263 116.2845 113.3755 108.544 108.963 109.5797 109.3611 106.8043 113.5013 108.9575 108.9585 109.3726 109.0794 106.7509 112.3903 109.2273 109.3652 109.7569 108.8358 107.1236 111.1898 109.5619 109.4296 109.6873 109.7133 107.1709 112.6278 109.2593 107.1121 109.6664 110.3354 107.6915 111.502 109.8489 109.8777 109.2235 109.0543 107.2321 111.0055 110.2613 110.9839 108.0781 108.3132 108.0933 121.5784 123.7943 114.6266 125.1474 119.5893 115.2619 123.8473 117.3538 118.7986 122.3192 116.5096 121.171 125.0252 121.774 113.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 32 32 32 12 12 32 32 16 16 17 17 15 15 17 17 15 15 16 16 19 19 37 37 16 16 37 37 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 30 30 30 31 31 31 6 6 36 36 1 1 17 17 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 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 18 18 18 18 19 19 19 19 10 28 29 10 28 29 2 6 2 6 2 5 2 5 3 7 3 7 18 36 18 36 3 6 3 6 4 18 4 18 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 5 28 29 5 28 29 5 28 29 14 30 31 14 30 31 14 30 31 33 34 35 33 34 35 33 34 35 1 19 1 19 4 7 4 7 90.0022 -32.1292 -148.5134 -89.2811 148.5874 32.2032 0.0006 179.7003 179.265 -1.0353 178.5737 -1.1184 -0.3108 179.997 -0.5006 179.9294 178.3556 -1.2144 179.7928 -0.3999 0.8342 -179.3585 -178.6506 0.9451 0.7951 -179.6093 179.7142 -0.1831 0.2698 -179.6275 177.0821 -60.789 55.3287 55.0721 177.201 -66.6813 -60.885 61.2439 177.3616 177.591 -60.3445 56.599 -60.9781 61.0865 178.03 55.7801 177.8446 -65.2118 179.5138 58.1009 -59.1293 57.6158 -63.7971 178.9726 -58.8002 179.7869 62.5566 60.8787 -177.22 -58.755 -60.8848 61.0165 179.4815 -177.826 -55.9246 62.5403 178.4334 -60.3385 57.3992 -60.227 61.0011 178.7388 57.2426 178.4707 -63.7916 -60.3335 179.9262 60.1809 178.075 58.3347 -61.4106 61.1798 -58.5604 -178.3058 179.8056 -0.0202 0.0009 -179.8249 -0.0536 179.8475 179.7819 -0.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9287 LenP2D= 29313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.64D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00247 0.00350 0.00373 0.00421 0.00514 0.00780 0.01300 0.01390 0.01418 0.01533 0.01572 0.01669 0.01777 0.02082 0.02192 0.02506 0.02930 0.03443 0.03461 0.03494 0.03516 0.03555 0.03670 0.04442 0.04803 0.04809 0.04815 0.04842 0.04929 0.05233 0.05532 0.05541 0.05619 0.08347 0.08435 0.08447 0.08480 0.08558 0.09669 0.12026 0.12237 0.12281 0.12294 0.12428 0.12481 0.13059 0.15211 0.16006 0.16017 0.16089 0.16299 0.18414 0.21329 0.21793 0.21918 0.21930 0.22059 0.22206 0.22734 0.23430 0.24288 0.24491 0.25004 0.25046 0.25346 0.25919 0.29209 0.29290 0.29453 0.29674 0.30093 0.30171 0.31427 0.33994 0.34002 0.34008 0.34024 0.34042 0.34062 0.34078 0.34100 0.34105 0.34134 0.34249 0.34276 0.34291 0.34300 0.34622 0.35498 0.37065 0.39625 0.42110 0.42502 0.44728 0.45357 0.46498 0.47211 0.51251 0.57164 0.62562 0.78036 0.84588 0.87925 0.97340 RFO step: Lambda=-6.39271913D-07. 1 2 3 0.00227013 0.00000356 0.00000000 0.00000271 0.00000009 0.00000009 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 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 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 2.62792 2.37941 2.39838 2.37224 2.79268 2.56599 1.95493 2.83587 2.68321 2.65236 2.64044 2.70731 1.93947 2.92011 2.91947 2.09658 2.09897 2.92131 2.09820 2.09774 2.92285 2.09280 2.09564 2.92112 2.09814 2.09803 2.08665 2.08945 2.91830 2.09617 2.09606 2.09116 2.08922 2.09108 2.57809 2.06616 2.77434 2.10109 2.12564 2.05570 2.16834 2.00698 2.10787 2.25618 2.00630 2.02070 1.96688 1.90439 1.90661 1.91486 1.90988 1.85803 1.97849 1.90723 1.90607 1.90628 1.90768 1.85395 1.99107 1.92347 1.91011 1.89773 1.87799 1.85834 1.97564 1.90853 1.90999 1.90591 1.90552 1.85431 1.97633 1.88413 1.87163 1.91465 1.92347 1.89118 1.97095 1.90517 1.90506 1.91200 1.91213 1.85491 1.93729 1.94699 1.93685 1.88101 1.87761 1.88128 2.21613 2.06059 2.00643 2.16673 2.11712 1.99934 2.12862 2.00093 2.15364 2.09752 2.04484 2.14083 2.11832 2.23134 1.93352 1.49529 -0.62794 -2.66230 -1.60368 2.55628 0.52192 0.02633 -3.12473 3.12697 -0.02408 -3.13417 0.01599 0.00552 -3.12751 0.00388 -3.13855 -3.13571 0.00505 3.13986 -0.00193 -0.00356 3.13784 3.13792 -0.00286 -0.00354 3.13887 3.14069 -0.00092 -0.00105 3.14053 -3.11368 -0.98313 1.03802 1.03791 -3.11473 -1.09358 -0.98684 1.14370 -3.11833 -3.13587 -0.99547 1.04252 -1.01018 1.13022 -3.11497 1.02233 -3.12045 -1.08246 -3.12658 1.02755 -0.99696 1.02553 -1.10353 -3.12803 -0.99598 -3.12504 1.13364 1.11947 -3.05771 -0.97683 -1.03493 1.07108 -3.13123 -3.04109 -0.93508 1.14579 -3.12739 -0.99613 1.02446 -0.99686 1.13440 -3.12820 1.02369 -3.12824 -1.10765 -1.03556 -3.13362 1.05145 3.12021 1.02215 -1.07596 1.09180 -1.00626 -3.10437 3.14089 -0.00071 -0.00049 3.14110 0.00275 -3.13883 -3.13883 0.00278 0.00020 0.00025 0.00004 -0.00014 0.00011 0.00001 0.00000 -0.00028 -0.00012 0.00004 -0.00007 -0.00005 -0.00006 -0.00004 -0.00005 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00008 -0.00002 -0.00002 -0.00005 -0.00006 -0.00006 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00015 -0.00001 -0.00018 0.00003 0.00001 -0.00004 -0.00009 0.00006 0.00003 -0.00010 0.00010 0.00000 0.00005 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00004 -0.00009 -0.00003 0.00012 -0.00007 0.00001 0.00006 0.00001 -0.00008 0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00024 0.00032 -0.00001 -0.00004 0.00022 -0.00009 -0.00005 -0.00057 -0.00013 0.00014 -0.00006 -0.00021 -0.00007 -0.00017 -0.00010 -0.00007 -0.00009 -0.00011 -0.00007 -0.00006 -0.00015 -0.00012 0.00002 -0.00020 -0.00002 -0.00006 -0.00007 -0.00015 -0.00012 -0.00004 -0.00004 -0.00008 -0.00009 -0.00006 -0.00018 -0.00003 -0.00035 0.00014 0.00015 -0.00028 -0.00022 0.00018 0.00004 -0.00023 0.00025 -0.00002 -0.00003 -0.00004 -0.00006 0.00012 0.00002 -0.00001 0.00003 -0.00011 -0.00003 0.00004 0.00009 -0.00002 0.00004 -0.00006 0.00008 -0.00015 0.00013 -0.00005 0.00006 0.00003 0.00004 0.00002 -0.00002 -0.00014 -0.00011 0.00013 -0.00024 0.00009 -0.00013 0.00026 -0.00003 -0.00003 0.00006 0.00004 0.00011 -0.00016 0.00002 0.00001 0.00001 0.00003 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-0.00009 0.00069 0.00038 -0.00001 0.00076 0.00043 0.00004 0.00081 -0.00119 -0.00116 -0.00137 -0.00101 -0.00098 -0.00119 -0.00127 -0.00124 -0.00145 -0.00199 -0.00199 -0.00202 -0.00212 -0.00213 -0.00215 -0.00179 -0.00180 -0.00182 -0.00001 -0.00002 0.00008 0.00007 0.00005 0.00000 0.00005 0.00000 2.62828 2.37989 2.39838 2.37221 2.79291 2.56602 1.95492 2.83485 2.68305 2.65263 2.64038 2.70703 1.93938 2.92001 2.91932 2.09652 2.09888 2.92114 2.09813 2.09768 2.92277 2.09273 2.09560 2.92087 2.09812 2.09804 2.08649 2.08935 2.91811 2.09617 2.09602 2.09109 2.08913 2.09104 2.57786 2.06613 2.77396 2.10115 2.12569 2.05561 2.16813 2.00709 2.10796 2.25587 2.00663 2.02069 1.96709 1.90426 1.90664 1.91485 1.90984 1.85794 1.97840 1.90730 1.90606 1.90633 1.90776 1.85387 1.99094 1.92352 1.91019 1.89767 1.87814 1.85825 1.97587 1.90853 1.90989 1.90595 1.90558 1.85405 1.97588 1.88390 1.87151 1.91493 1.92359 1.89160 1.97095 1.90530 1.90517 1.91195 1.91221 1.85462 1.93730 1.94698 1.93686 1.88101 1.87758 1.88129 2.21572 2.06056 2.00685 2.16666 2.11704 1.99949 2.12822 2.00049 2.15448 2.09726 2.04485 2.14107 2.11840 2.23103 1.93375 1.49729 -0.62584 -2.66052 -1.60209 2.55797 0.52329 0.02694 -3.12598 3.12798 -0.02495 -3.13548 0.01638 0.00427 -3.12707 0.00334 -3.13889 -3.13631 0.00465 3.14004 -0.00183 -0.00333 3.13798 3.13853 -0.00245 -0.00343 3.13878 3.14042 -0.00114 -0.00080 3.14082 -3.11590 -0.98532 1.03576 1.03564 -3.11697 -1.09588 -0.98895 1.14163 -3.12047 -3.13612 -0.99585 1.04211 -1.01045 1.12982 -3.11541 1.02193 -3.12099 -1.08303 -3.12695 1.02697 -0.99717 1.02511 -1.10416 -3.12830 -0.99638 -3.12564 1.13340 1.11977 -3.05779 -0.97615 -1.03455 1.07107 -3.13047 -3.04066 -0.93504 1.14660 -3.12858 -0.99729 1.02309 -0.99787 1.13341 -3.12939 1.02242 -3.12948 -1.10910 -1.03755 -3.13562 1.04944 3.11809 1.02002 -1.07811 1.09001 -1.00805 -3.10619 3.14088 -0.00073 -0.00041 3.14117 0.00280 -3.13883 -3.13878 0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000048 0.009561 0.002270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.910858e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 17 17 18 18 15 16 19 12 15 32 15 16 17 16 19 37 9 10 20 21 11 22 23 12 24 25 13 26 27 28 29 14 30 31 33 34 35 18 36 19 1.3906 1.2591 1.2692 1.2553 1.4778 1.3579 1.0345 1.5007 1.4199 1.4036 1.3973 1.4326 1.0263 1.5453 1.5449 1.1095 1.1107 1.5459 1.1103 1.1101 1.5467 1.1075 1.109 1.5458 1.1103 1.1102 1.1042 1.1057 1.5443 1.1092 1.1092 1.1066 1.1056 1.1066 1.3643 1.0934 1.4681 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 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 12 12 15 15 15 16 16 16 19 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 5 5 5 10 10 28 11 11 11 14 14 30 13 13 13 33 33 34 2 2 5 3 3 6 6 6 18 1 1 17 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 32 32 16 17 17 19 37 37 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 10 28 29 28 29 29 14 30 31 30 31 31 33 34 35 34 35 35 5 6 6 6 7 7 18 36 36 17 19 19 7 18 18 120.3835 121.7904 117.783 124.2364 114.9914 120.772 129.2698 114.9527 115.7775 112.6938 109.1135 109.2407 109.7132 109.4282 106.4571 113.3593 109.2765 109.2099 109.2221 109.3019 106.2233 114.0797 110.2065 109.4414 108.7318 107.601 106.4752 113.1959 109.3507 109.4341 109.2007 109.1785 106.2443 113.2353 107.9526 107.2368 109.7013 110.2069 108.3566 112.9272 109.158 109.1518 109.5497 109.5569 106.2783 110.9986 111.554 110.973 107.7738 107.5791 107.7895 126.9748 118.0629 114.9602 124.1444 121.3019 114.5537 121.9609 114.6448 123.3942 120.1791 117.1607 122.6603 121.3709 127.8465 110.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 15 15 15 32 32 32 12 12 32 32 16 16 17 17 15 15 17 17 15 15 16 16 19 19 37 37 16 16 37 37 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 30 30 30 31 31 31 6 6 36 36 1 1 17 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 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 18 18 18 18 19 19 19 10 28 29 10 28 29 2 6 2 6 2 5 2 5 3 7 3 7 18 36 18 36 3 6 3 6 4 18 4 18 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 5 28 29 5 28 29 5 28 29 14 30 31 14 30 31 14 30 31 33 34 35 33 34 35 33 34 35 1 19 1 19 4 7 4 85.6735 -35.9782 -152.5384 -91.8843 146.464 29.9038 1.5084 -179.0336 179.1621 -1.3799 -179.5748 0.9159 0.3162 -179.193 0.2223 -179.8258 -179.6628 0.2892 179.9007 -0.1104 -0.2042 179.7847 179.7894 -0.1641 -0.2026 179.8439 179.9481 -0.0527 -0.0599 179.9392 -178.4006 -56.3294 59.4741 59.4676 -178.4612 -62.6577 -56.5418 65.5294 -178.6672 -179.6722 -57.0361 59.7322 -57.8791 64.7569 -178.4747 58.5752 -178.7888 -62.0205 -179.1396 58.8741 -57.1215 58.7588 -63.2274 -179.2231 -57.0655 -179.0517 64.9526 64.1406 -175.1938 -55.9684 -59.297 61.3685 -179.4061 -174.2419 -53.5763 65.649 -179.186 -57.0739 58.6972 -57.1159 64.9961 -179.2327 58.6531 -179.2349 -63.4637 -59.3333 -179.5434 60.2438 178.7748 58.5646 -61.6481 62.5558 -57.6544 -177.8671 179.96 -0.0406 -0.0279 179.9715 0.1576 -179.8415 -179.8418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.14510319999982 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0.000000 8.071810 3.865029 4.152596 8.380146 2.091626 4.473969 6.145081 2.824227 4.268742 2.190040 5.299038 1.105689 6.709566 7.836725 3.300585 4.757407 5.691632 6.878578 7.190531 3.139764 2.611876 4.465185 4.798508 3.093705 2.532795 5.193149 5.467935 1.791876 0.000000 11.853020 8.345722 8.498474 12.076071 7.330221 8.925604 10.149841 4.249523 2.800401 5.256437 2.178373 6.682770 1.109244 2.182131 8.069194 9.070492 9.864244 10.842332 11.072917 4.784688 4.452042 2.577347 3.109371 5.425848 5.148354 2.538510 3.093271 7.403112 6.836884 0.000000 10.773632 7.827264 7.925678 10.989277 7.026203 8.194870 9.265006 4.248933 2.813010 5.276252 2.178251 6.691039 1.109189 2.182183 7.545985 8.335484 8.993201 9.845287 10.061488 4.430343 4.781352 3.150086 2.578015 5.164552 5.479600 3.093422 2.527578 7.442320 7.055007 1.774956 0.000000 6.188782 3.230651 1.803964 6.079872 1.034502 2.513243 3.791671 3.268085 4.725986 3.131780 5.484846 2.205666 6.953170 7.919164 2.055121 2.412927 3.902605 4.870285 4.933115 2.703683 3.450188 5.411712 4.966407 3.511087 4.086607 5.613107 5.165416 3.000163 2.408966 7.434813 7.107292 0.000000 11.734642 9.287816 8.174088 11.317149 7.994349 9.077949 9.587596 5.313956 4.284996 6.721825 2.839147 7.876742 2.198673 1.106596 8.696946 8.813042 10.021899 10.682892 10.547329 5.208445 5.472245 4.814570 4.482229 6.870480 7.069522 3.148986 2.617763 8.826161 7.990489 3.108810 2.551544 7.742160 0.000000 12.967772 10.158706 9.603846 12.818503 9.037650 10.300287 11.070344 6.098482 4.779664 7.350506 3.539469 8.679150 2.204904 1.105568 9.733456 10.205831 11.204413 11.971323 11.985558 6.270798 6.260063 4.940498 4.933002 7.462160 7.458652 3.815909 3.820410 9.523876 8.809280 2.533541 2.527897 8.936486 1.787107 0.000000 12.744653 9.736705 8.744191 12.389621 8.272418 9.754163 10.459278 5.321488 4.280877 6.711628 2.845843 7.876769 2.198319 1.106554 9.164188 9.524416 10.821541 11.620496 11.529920 5.522951 5.194070 4.460994 4.811443 7.074119 6.818727 2.612609 3.178808 8.799064 7.805708 2.545128 3.108406 8.055040 1.785686 1.787253 0.000000 2.680783 2.213703 4.481257 4.602861 3.868626 2.108385 3.810076 6.304727 7.248480 5.495018 8.318807 4.883250 9.404306 10.575984 2.520280 3.404086 1.093365 2.167640 3.496556 5.793246 7.049804 7.878784 6.795992 4.900443 6.330105 8.907791 7.957052 4.717579 5.777318 9.886162 9.050735 4.367895 10.334901 11.379108 11.083694 0.000000 4.506843 5.650189 2.494386 2.536768 4.864675 3.285586 1.026325 6.901591 8.021984 7.060377 8.328536 6.317708 9.620782 10.213002 4.618374 2.053205 3.745619 3.321857 2.093962 5.912562 7.201167 8.977406 7.969884 7.041682 8.126450 8.606800 7.528563 6.871047 6.590494 10.428313 9.557460 4.215883 9.608735 11.180583 10.490372 4.835730 0.000000 0.5719047 0.1259124 0.1155488 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9207 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.85D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.148898176692 -955.573467400552 0.575430776139 -956.356635561425 -0.783168160872 -956.685243844636 -0.328608283211 -956.686203813107 -0.000959968472 -956.709512183144 -0.023308370036 -956.710668586247 -0.001156403103 -956.710844119844 -0.000175533597 -956.710858830902 -0.000014711059 -956.710862743147 -0.000003912245 -956.711080024222 -0.000217281075 -956.711080230170 -0.000000205948 -956.711079764056 0.000000466114 -956.711081080940 -0.000001316884 -956.711081146312 -0.000000065372 -956.711081149937 -0.000000003624 -956.711081150194 -0.000000000257 -956.711081150216 -0.000000000022 -956.711081150221 -0.000000000005 -956.711081150 19 9.533943443607e+02 -5.070835768691e+03 1.743856273239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335024074. IVT= 175920 IEndB= 175920 NGot= 2818572288 MDV= 2489396643 LenX= 2489396643 LenY= 2489345126 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51178637e+00 -2.95316038e-01 -7.30844179e-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 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022736352 -0.002656876 0.021905123 0.015652168 -0.018267799 0.029966159 -0.031159688 0.001827762 -0.027701761 0.031972505 0.040083746 -0.010574874 0.022541630 0.005729692 0.009444884 0.015995021 0.018044570 -0.004184010 -0.012839966 -0.008001526 -0.002979108 -0.002531043 -0.000080763 0.002713129 0.004741118 -0.001166395 -0.003571142 -0.004515831 0.004692133 0.000006643 -0.001111096 -0.007490861 0.005804171 -0.001617940 -0.011754320 0.004890253 0.002182778 0.003392638 -0.004034508 -0.005424497 0.003036889 0.002366187 -0.049290224 0.000508970 -0.041766791 0.021447090 -0.000416834 0.018063870 -0.009005764 -0.023343801 0.015577435 -0.009341354 0.016758922 -0.023766017 0.000085459 -0.024366850 0.023141851 0.005725095 0.005529708 -0.000419100 -0.001956663 -0.000254330 -0.008715158 -0.005984145 -0.005517723 0.000419517 0.001417505 -0.000174129 0.008039675 0.002839166 -0.001310972 0.006127574 -0.004725031 -0.006126435 0.000223555 -0.001979646 0.000837159 -0.007916793 0.005079790 0.006311238 0.000044903 0.002990458 -0.004908591 0.001926709 -0.003483083 -0.001343205 -0.006649142 -0.004351859 -0.006728580 0.000067549 0.002382364 -0.001898541 0.007502286 0.005032064 0.010782770 -0.006705019 0.004365512 0.005894168 0.000250935 -0.006420458 0.004251100 0.002811650 -0.002082407 0.001242592 -0.006959111 -0.006505791 -0.007470726 0.001493257 -0.002859588 0.004355200 -0.006844781 0.049290224 0.012742910 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.728804670682 -956.729215860923 -0.000411190241 -956.729214539608 0.000001321315 -956.729448402379 -0.000233862771 -956.729447193257 0.000001209122 -956.729448992660 -0.000001799403 -956.729449068340 -0.000000075680 -956.729449096762 -0.000000028422 -956.729449098043 -0.000000001280 -956.729449098154 -0.000000000111 -956.729449098164 -0.000000000011 -956.729449098 11 9.522664468011e+02 -5.029105939687e+03 1.723739637572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335024074. IVT= 175920 IEndB= 175920 NGot= 2818572288 MDV= 2489396643 LenX= 2489396643 LenY= 2489345126 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304384 -18.792295 -18.778864 -18.771052 -14.111327 -14.087866 -14.049396 -10.089592 -10.064865 -10.052231 -10.025737 -9.995726 -9.950564 -9.905403 -9.898962 -9.893885 -9.891132 -9.890501 -9.881682 -1.137110 -1.030564 -0.997290 -0.989349 -0.928318 -0.888379 -0.871714 -0.759703 -0.736927 -0.711999 -0.677710 -0.666317 -0.649393 -0.620366 -0.588449 -0.562703 -0.554543 -0.548905 -0.522800 -0.516080 -0.509381 -0.478858 -0.473893 -0.457664 -0.449153 -0.427626 -0.425489 -0.413414 -0.409951 -0.402846 -0.395053 -0.392363 -0.387247 -0.385408 -0.370648 -0.365705 -0.352256 -0.349096 -0.345079 -0.328566 -0.324981 -0.311762 -0.303583 -0.288754 -0.285175 -0.279688 -0.279407 -0.277565 -0.273920 -0.260011 -0.246585 -0.245368 -0.238223 -0.109099 -0.079575 -0.027851 0.002874 0.038072 0.047838 0.065071 0.070670 0.077553 0.080929 0.086523 0.089935 0.105177 0.106934 0.114240 0.126864 0.133905 0.138885 0.142326 0.147755 0.152147 0.160644 0.166902 0.173115 0.177190 0.181871 0.184157 0.188425 0.190377 0.196049 0.201921 0.207535 0.213314 0.217685 0.225326 0.236820 0.240193 0.242192 0.246787 0.253534 0.263495 0.265510 0.276439 0.281686 0.288409 0.288742 0.294212 0.300457 0.303518 0.306499 0.318151 0.321840 0.328674 0.343137 0.350954 0.354987 0.356184 0.364513 0.371096 0.377982 0.404642 0.408829 0.413141 0.417657 0.434525 0.445273 0.463190 0.466604 0.478646 0.481911 0.488913 0.495453 0.500044 0.505203 0.515665 0.538303 0.548816 0.556173 0.585991 0.597898 0.619756 0.658999 0.665113 0.685654 0.695618 0.728659 0.731976 0.742806 0.754930 0.775893 0.781140 0.793701 0.804209 0.823929 0.840563 0.855185 0.877612 0.893944 0.910293 0.929371 0.937081 0.939684 0.954498 0.959274 0.978911 0.987939 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13100 0.86129 1.02990 0.91609 1.24971 1.41883 1.24451 0.40766 0.48905 0.40827 1.13251 0.85918 0.97274 0.86192 1.22777 1.08819 1.06797 0.43152 0.33057 0.30175 1.13249 0.85923 0.96824 0.87024 1.10043 1.21397 1.07534 0.32042 0.43357 0.31713 1.13256 0.85910 0.98076 0.85897 1.08039 1.07172 1.21161 0.29719 0.30027 0.41285 1.15914 0.83112 0.82476 0.72458 1.00421 1.06732 1.04649 0.21140 0.28086 0.23415 1.15923 0.83101 0.82974 0.72521 1.02178 1.03166 1.02647 0.23506 0.23868 0.18717 1.15920 0.83106 0.83269 0.72912 1.01376 1.04784 1.05260 0.15251 0.29758 0.29477 1.17430 0.81424 0.72373 0.61551 0.88555 0.87961 0.88935 0.12237 0.11189 0.15419 1.17431 0.81422 0.72399 0.61963 0.88010 0.88437 0.88745 0.10852 0.11334 0.15507 1.17430 0.81422 0.72524 0.61802 0.87444 0.88688 0.89577 0.10017 0.12457 0.16512 1.17432 0.81424 0.72486 0.61263 0.88326 0.87924 0.88715 0.10901 0.11637 0.15133 1.17433 0.81422 0.73270 0.64780 0.82065 0.86570 0.94377 0.07481 0.14492 0.18480 1.17431 0.81428 0.72464 0.60681 0.88002 0.88045 0.88865 0.11953 0.10709 0.15913 1.17426 0.81436 0.72487 0.68481 0.90618 0.88245 0.91030 0.21061 0.16806 0.21892 1.17448 0.81437 0.79285 0.12069 0.82554 0.81157 0.85565 0.09620 0.09654 0.06191 1.17444 0.81445 0.79323 0.12282 0.84520 0.82380 0.83495 0.06474 0.15577 0.11269 1.17433 0.81417 0.76169 0.47737 0.83287 0.92435 0.85146 0.03801 0.13581 0.13632 1.17434 0.81410 0.76347 0.34133 0.81938 0.92294 0.79478 0.05041 0.05526 0.08364 1.17450 0.81410 0.79299 0.22231 0.81507 0.85787 0.83266 0.08697 0.12478 0.15699 0.51362 0.28170 0.51331 0.29871 0.51324 0.29920 0.51323 0.29420 0.51177 0.25550 0.51213 0.27922 0.51337 0.29930 0.51330 0.29773 0.51052 0.23794 0.51373 0.26896 0.51410 0.29103 0.51408 0.28983 0.46552 0.15953 0.51080 0.27891 0.51126 0.27196 0.51087 0.27935 0.49356 0.18379 0.47817 0.14610 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 F O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.156308 -0.274121 -0.291057 -0.205426 -0.384027 -0.286013 -0.411112 -0.370723 -0.360995 -0.378733 -0.352404 -0.403704 -0.354913 -0.694819 0.350209 0.257903 -0.146382 0.180357 0.121769 0.204687 0.187988 0.187567 0.192567 0.232738 0.208648 0.187336 0.188971 0.251542 0.217312 0.194869 0.196096 0.374944 0.210296 0.216786 0.209780 0.322643 0.375727 0.00000 -1.74557277e+00 -4.86186954e-01 -7.62598860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4368 -1.2358 -1.9383 4.9969 -133.1754 -118.3185 -115.7690 -5.2738 -5.5497 3.7559 -10.7544 4.1025 6.6520 -5.2738 -5.5497 3.7559 -86.4422 -5.4393 0.0903 -1.9584 -78.8568 -34.9340 25.9579 1.1188 -18.1963 -14.1807 -10728.8001 -1763.0897 -724.3683 -209.8012 -117.0309 133.7872 3.5979 28.5714 -13.5932 -2076.3396 -1749.7643 -397.6239 -26.9906 -7.8312 62.8326 0 -956.7294491 9.852E-9 9.794E-5 -7.9956598,3.0500865,4.9455733,-3.9209066,-4.1260687,2.7924007 C01 [X(C12H18F1N3O3)] -1.7455728 -0.486187 -0.7625989 @ 0.000126233 -0.000045961 0.000159225 0.000032725 -0.000222638 0.000127686 -0.000027928 -0.000019975 -0.000034866 -0.000097420 -0.000089045 0.000069406 0.000045861 0.000018291 -0.000014278 -0.000159295 -0.000139443 -0.000088381 -0.000083036 0.000090446 -0.000097333 0.000005185 -0.000043911 0.000010266 0.000000268 0.000043260 -0.000034207 0.000021688 0.000046295 -0.000045158 -0.000068893 -0.000040472 0.000090796 -0.000136145 -0.000204912 -0.000067316 0.000053637 0.000033119 -0.000076044 0.000003613 -0.000029351 0.000030572 0.000125732 0.000524912 -0.000174399 0.000094083 -0.000035116 0.000201677 0.000258158 0.000025621 0.000172799 -0.000260317 0.000155117 -0.000353385 0.000009478 -0.000111038 0.000024894 -0.000034052 -0.000013542 -0.000000864 0.000019859 0.000012700 0.000036334 0.000028040 0.000022617 -0.000005015 -0.000008354 -0.000029286 -0.000034006 -0.000011019 -0.000017072 -0.000055012 0.000014021 0.000016692 0.000004061 0.000022724 0.000019257 0.000018379 -0.000010907 -0.000016923 -0.000004925 0.000005119 0.000064346 -0.000022508 0.000038325 0.000062345 0.000031888 0.000002328 0.000009520 0.000037381 -0.000018073 -0.000039329 -0.000010504 0.000012753 0.000031973 0.000017938 -0.000033017 -0.000033826 0.000034821 0.000019420 -0.000029337 -0.000015523 0.000022406 0.000012471 0.000038983 -0.000059063 -0.000018149 -0.000049254 0.000045860 -0.000009656 0.000075873 253.14510319999982 AuxInfo=1/0/N:14,13,11,9,8,10,12,17,18,19,15,16,1,5,7,6,4,2,3/CRV:8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:37FO1O1O1NNNCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10;s11;s13;s2s5s6;s3s6s7;s6;s1s17;s4s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152039 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.14510319999982 0 1 AuxInfo=1/0/N:14,13,11,9,8,10,12,17,18,19,15,16,1,5,7,6,4,2,3/CRV:8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:37FO1O1O1NNNCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10;s11;s13;s2s5s6;s3s6s7;s6;s1s17;s4s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6678.inp" -scrdir="/scratch/" chk=000152039-Freq.chk nprocshared=12 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 000152039 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 19 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000526 0.000095 0.090647 0.028062 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.985168e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.3704091979 226 528 226 72 72 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 37 37 37 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 0 253.14510319999982 AuxInfo=1/0/N:14,13,11,9,8,10,12,17,18,19,15,16,1,5,7,6,4,2,3/CRV:8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:37FO1O1O1NNNCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10;s11;s13;s2s5s6;s3s6s7;s6;s1s17;s4s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.860764 0.000000 5.512054 4.228711 0.000000 2.883646 6.278114 4.667183 0.000000 6.037505 2.342194 2.654253 6.409004 0.000000 3.688026 2.369660 2.376938 4.152736 2.411558 0.000000 3.668535 4.735883 2.325040 2.345378 4.259931 2.370084 0.000000 8.445424 4.606883 4.645209 8.667493 3.127395 5.047006 6.513433 0.000000 9.339484 5.631216 5.948159 9.659470 4.540342 6.216036 7.638181 1.545254 0.000000 7.913763 3.505057 4.797837 8.572913 2.525821 4.584291 6.490109 1.544918 2.572285 0.000000 10.161852 6.896727 6.399424 10.116365 5.555599 7.081736 8.114882 2.582997 1.545889 3.959212 0.000000 7.292618 2.875405 3.998633 7.872538 1.477825 3.800608 5.737222 2.594025 3.967050 1.546706 5.176726 0.000000 11.203381 8.036644 7.830646 11.264652 6.949977 8.356025 9.393396 3.964919 2.581021 5.153242 1.545792 6.515999 0.000000 12.181263 9.333602 8.576059 11.947638 8.072949 9.382856 10.123403 5.158693 3.959869 6.497332 2.575695 7.752332 1.544295 0.000000 4.831418 1.259131 2.982627 5.649576 1.357862 1.500679 3.794850 4.077513 5.288810 3.292479 6.378829 2.461231 7.654090 8.829893 0.000000 4.243459 3.685631 1.269166 3.669069 2.873162 1.419895 1.397262 5.236792 6.456219 5.144555 7.051712 4.348044 8.396485 9.232641 2.581814 0.000000 2.387999 2.690840 3.635323 3.664276 3.657423 1.403565 2.719400 6.187789 7.213587 5.597898 8.132001 4.909853 9.291241 10.352215 2.449854 2.454657 0.000000 1.390633 4.053382 4.121429 2.448007 4.825862 2.420419 2.387561 7.282996 8.271658 6.847810 9.045833 6.168423 10.178934 11.126725 3.735588 2.852867 1.364269 0.000000 2.439912 5.041147 3.686985 1.255333 5.190334 2.899864 1.432648 7.535902 8.569575 7.358608 9.131219 6.643678 10.316839 11.097906 4.394981 2.557142 2.485631 1.468117 0.000000 7.705855 4.402326 3.776043 7.711654 2.797076 4.354602 5.573964 1.109463 2.177485 2.184950 2.821212 2.831986 4.254063 5.287031 3.665741 4.371314 5.523346 6.501478 6.626379 0.000000 9.163833 5.302411 4.826443 9.176990 3.492154 5.610148 6.922211 1.110727 2.180075 2.182211 2.800793 2.833396 4.250528 5.265376 4.662914 5.626734 6.860455 7.932927 8.066713 1.778438 0.000000 10.123473 6.079105 6.804338 10.602343 5.109413 6.972424 8.556727 2.180238 1.110320 2.786184 2.180088 4.241203 2.815074 4.247829 5.884308 7.316485 7.950569 9.087289 9.474627 3.093539 2.544826 0.000000 8.836299 5.335718 6.094219 9.359429 4.668813 6.014999 7.502256 2.179192 1.110074 2.809862 2.180940 4.253380 2.802961 4.248810 5.143677 6.397692 6.841539 7.875826 8.281908 2.521593 3.095024 1.775885 0.000000 7.340090 3.011500 5.014221 8.271292 2.768885 4.337251 6.367967 2.189789 2.805136 1.107462 4.261248 2.172313 5.276413 6.691191 3.072858 5.107069 5.135620 6.394358 7.057814 2.557906 3.103210 3.098095 2.586747 0.000000 8.847286 4.216948 5.817387 9.630620 3.448810 5.579063 7.551874 2.181069 2.814990 1.108963 4.246520 2.158572 5.280635 6.675573 4.199430 6.191246 6.539730 7.830516 8.404265 3.099064 2.525324 2.571106 3.162839 1.775632 0.000000 10.783230 7.384989 6.557476 10.581439 5.780683 7.510371 8.471758 2.820728 2.181734 4.247836 1.110291 5.304261 2.179705 2.795676 6.778972 7.368799 8.670150 9.595421 9.597329 3.165386 2.581466 2.530315 3.096998 4.793972 4.423762 0.000000 9.574223 6.778171 5.794592 9.318931 5.379770 6.616130 7.385902 2.808324 2.182769 4.256900 1.110230 5.302246 2.179371 2.807397 6.134622 6.438088 7.653837 8.443933 8.405548 2.590801 3.109717 3.097207 2.544311 4.477951 4.789214 1.776231 0.000000 7.267430 2.575143 4.707751 8.180875 2.099807 4.053636 6.190176 3.534303 4.751201 2.182449 6.084186 1.104207 7.331258 8.646554 2.599787 4.849883 4.949584 6.271011 6.934209 3.853583 3.812646 4.869546 4.922145 2.511895 2.444373 6.249112 6.281150 0.000000 8.071809 3.865029 4.152597 8.380146 2.091626 4.473970 6.145081 2.824226 4.268742 2.190040 5.299038 1.105689 6.709567 7.836724 3.300586 4.757408 5.691632 6.878578 7.190532 3.139764 2.611876 4.465185 4.798507 3.093704 2.532795 5.193148 5.467935 1.791876 0.000000 11.853020 8.345722 8.498474 12.076071 7.330221 8.925604 10.149841 4.249523 2.800401 5.256437 2.178372 6.682769 1.109243 2.182131 8.069193 9.070492 9.864243 10.842332 11.072916 4.784687 4.452042 2.577346 3.109370 5.425847 5.148353 2.538511 3.093271 7.403112 6.836884 0.000000 10.773632 7.827265 7.925678 10.989277 7.026204 8.194871 9.265006 4.248933 2.813011 5.276252 2.178251 6.691039 1.109189 2.182182 7.545986 8.335484 8.993201 9.845288 10.061488 4.430343 4.781352 3.150087 2.578016 5.164552 5.479600 3.093423 2.527579 7.442321 7.055007 1.774956 0.000000 6.188782 3.230651 1.803964 6.079872 1.034502 2.513244 3.791671 3.268084 4.725985 3.131779 5.484846 2.205665 6.953170 7.919163 2.055121 2.412927 3.902605 4.870286 4.933115 2.703683 3.450187 5.411712 4.966406 3.511086 4.086607 5.613107 5.165415 3.000163 2.408966 7.434812 7.107292 0.000000 11.734641 9.287816 8.174087 11.317148 7.994349 9.077950 9.587596 5.313956 4.284996 6.721825 2.839146 7.876741 2.198673 1.106595 8.696946 8.813042 10.021898 10.682892 10.547329 5.208444 5.472244 4.814570 4.482229 6.870479 7.069521 3.148986 2.617763 8.826161 7.990488 3.108810 2.551543 7.742159 0.000000 12.967771 10.158707 9.603847 12.818503 9.037650 10.300288 11.070344 6.098483 4.779664 7.350506 3.539469 8.679149 2.204903 1.105568 9.733456 10.205831 11.204413 11.971323 11.985558 6.270797 6.260063 4.940498 4.933002 7.462160 7.458652 3.815909 3.820410 9.523876 8.809280 2.533542 2.527896 8.936485 1.787108 0.000000 12.744652 9.736706 8.744191 12.389621 8.272419 9.754163 10.459278 5.321489 4.280877 6.711628 2.845843 7.876769 2.198319 1.106555 9.164188 9.524416 10.821541 11.620497 11.529920 5.522951 5.194070 4.460994 4.811443 7.074119 6.818727 2.612610 3.178808 8.799064 7.805708 2.545128 3.108405 8.055040 1.785686 1.787254 0.000000 2.680783 2.213703 4.481257 4.602861 3.868626 2.108384 3.810076 6.304727 7.248480 5.495018 8.318807 4.883250 9.404306 10.575983 2.520279 3.404086 1.093365 2.167641 3.496557 5.793246 7.049804 7.878784 6.795991 4.900442 6.330105 8.907791 7.957052 4.717579 5.777319 9.886161 9.050734 4.367895 10.334900 11.379107 11.083694 0.000000 4.506843 5.650189 2.494386 2.536767 4.864675 3.285587 1.026326 6.901592 8.021984 7.060376 8.328537 6.317709 9.620783 10.213002 4.618375 2.053205 3.745620 3.321857 2.093962 5.912563 7.201167 8.977407 7.969884 7.041683 8.126451 8.606800 7.528563 6.871047 6.590495 10.428313 9.557460 4.215884 9.608735 11.180583 10.490373 4.835731 0.000000 C12H18FN3O3 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 0 253.14510319999982 AuxInfo=1/0/N:14,13,11,9,8,10,12,17,18,19,15,16,1,5,7,6,4,2,3/CRV:8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1/rA:37FO1O1O1NNNCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10;s11;s13;s2s5s6;s3s6s7;s6;s1s17;s4s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s5;s14;s14;s14;s17;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5719047 0.1259124 0.1155488 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= 11325 NPrTT= 57744 LenC2= 9207 LenP2D= 28970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.85D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 210 210 210 210 210 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.185378848250 -955.454605892007 0.730772956243 -956.307668562525 -0.853062670518 -956.700262891194 -0.392594328669 -956.694701165664 0.005561725531 -956.705655606070 -0.010954440407 -956.729063378358 -0.023407772288 -956.729212887184 -0.000149508826 -956.729273857014 -0.000060969830 -956.729280942229 -0.000007085214 -956.729446684923 -0.000165742695 -956.729446592805 0.000000092118 -956.729446702418 -0.000000109613 -956.729447522855 -0.000000820437 -956.729447627842 -0.000000104987 -956.729447632101 -0.000000004259 -956.729447632290 -0.000000000189 -956.729447632370 -0.000000000080 -956.729447632380 -0.000000000010 -956.729447632 19 9.522665697669e+02 -5.029106025330e+03 1.723739598732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335024450. IVT= 176296 IEndB= 176296 NGot= 2818572288 MDV= 2489396267 LenX= 2489396267 LenY= 2489344750 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859137. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.38D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.98D+02 2.42D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.72D-01 8.67D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.81D-04 3.36D-03. 67 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 9.02D-08 2.41D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.91D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.97D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 525 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.807 -31.382 156.646 -19.880 -11.931 133.432 340.064 -92.915 283.279 -65.080 -39.840 262.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2017.800S Sat Sep 2 13:14:53 2017 -24.30439 -18.79230 -18.77887 -18.77105 -14.11132 -14.08786 -14.04940 -10.08959 -10.06486 -10.05223 -10.02574 -9.99572 -9.95056 -9.90540 -9.89896 -9.89389 -9.89113 -9.89050 -9.88168 -1.13711 -1.03056 -0.99729 -0.98935 -0.92831 -0.88838 -0.87171 -0.75970 -0.73693 -0.71200 -0.67771 -0.66632 -0.64939 -0.62037 -0.58845 -0.56270 -0.55454 -0.54890 -0.52280 -0.51608 -0.50938 -0.47886 -0.47389 -0.45766 -0.44915 -0.42763 -0.42549 -0.41341 -0.40995 -0.40285 -0.39506 -0.39236 -0.38725 -0.38541 -0.37065 -0.36571 -0.35226 -0.34910 -0.34508 -0.32857 -0.32498 -0.31176 -0.30358 -0.28875 -0.28517 -0.27969 -0.27941 -0.27757 -0.27392 -0.26001 -0.24659 -0.24537 -0.23822 -0.10910 -0.07958 -0.02785 0.00289 0.03807 0.04784 0.06507 0.07067 0.07755 0.08093 0.08652 0.08993 0.10518 0.10693 0.11424 0.12686 0.13391 0.13888 0.14232 0.14775 0.15215 0.16064 0.16690 0.17311 0.17719 0.18187 0.18415 0.18842 0.19037 0.19604 0.20192 0.20754 0.21331 0.21769 0.22532 0.23682 0.24019 0.24219 0.24678 0.25353 0.26348 0.26550 0.27644 0.28168 0.28841 0.28874 0.29421 0.30045 0.30352 0.30648 0.31815 0.32184 0.32867 0.34313 0.35095 0.35498 0.35618 0.36451 0.37109 0.37798 0.40464 0.40883 0.41314 0.41766 0.43453 0.44526 0.46319 0.46661 0.47865 0.48191 0.48891 0.49545 0.50004 0.50520 0.51566 0.53830 0.54883 0.55618 0.58599 0.59790 0.61975 0.65901 0.66513 0.68565 0.69563 0.72867 0.73198 0.74281 0.75492 0.77591 0.78117 0.79371 0.80422 0.82392 0.84056 0.85518 0.87761 0.89396 0.91029 0.92937 0.93707 0.93969 0.95450 0.95927 0.97891 0.98794 0.99421 1.00433 1.00764 1.01527 1.02966 1.07320 1.08183 1.08744 1.09855 1.10089 1.11958 1.13291 1.15185 1.15697 1.16172 1.17902 1.19654 1.23223 1.24695 1.30041 1.34615 1.35985 1.39781 1.47352 1.49922 1.60605 1.67609 1.71286 1.92035 22.24880 22.33756 22.37400 22.47544 22.48796 22.54605 22.58696 22.62276 22.62427 22.65026 22.66951 22.68045 31.40908 31.42982 31.48711 41.49185 41.52520 41.53683 52.96343 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 F O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.156304 -0.274107 -0.291038 -0.205418 -0.383973 -0.285752 -0.410944 -0.370728 -0.361025 -0.378720 -0.352399 -0.403661 -0.354949 -0.694804 0.350075 0.257632 -0.146418 0.180417 0.121638 0.204690 0.187988 0.187574 0.192576 0.232733 0.208644 0.187338 0.188971 0.251528 0.217302 0.194879 0.196107 0.374933 0.210295 0.216785 0.209780 0.322635 0.375717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O N N N C C C C C C C C C C C C -0.156304 -0.274107 -0.291038 -0.205418 -0.009041 -0.285752 -0.035226 0.021950 0.019126 0.062657 0.023911 0.065169 0.036038 -0.057943 0.350075 0.257632 0.176217 0.180417 0.121638 0.00000 -1.73482402e+00 5.41185737e-01 7.49753406e-01 2.07806935e+02 -3.13816067e+01 1.56645990e+02 -1.98803295e+01 -1.19311318e+01 1.33432198e+02 -7.5868 -4.0254 -0.0008 -0.0005 -0.0001 13.0649 15.9368 20.7938 35.3785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2231 20.3119 34.7487 47.4243 67.9012 77.6799 86.7155 107.5046 126.3423 144.0220 162.3523 170.1449 197.8661 228.5952 237.8855 247.5684 271.6844 308.8307 325.8609 367.6173 382.7550 394.2411 404.8283 410.7943 441.1608 473.8713 523.9265 588.6649 652.1069 675.2702 705.9665 717.1047 721.8199 726.2771 735.3804 746.4222 776.7862 779.9288 810.4206 817.2455 867.0790 875.9591 908.7855 920.2088 931.3626 993.0784 1001.6630 1026.4977 1059.1294 1064.9329 1086.0623 1090.7628 1121.7795 1132.7415 1143.1850 1190.9852 1197.3040 1205.6415 1228.1813 1245.5437 1256.2339 1272.9127 1281.3902 1288.1527 1295.3976 1302.4553 1305.3663 1336.5245 1350.0850 1354.7670 1364.3884 1366.9358 1382.7843 1388.2670 1457.6903 1458.5534 1462.3917 1465.0245 1473.1817 1477.9290 1481.7119 1488.1243 1519.8802 1617.3358 1642.5074 1674.1091 1710.3095 2951.1704 2952.0880 2959.2480 2968.2491 2971.4320 2978.8167 2986.6765 2997.7485 3008.3275 3015.8904 3033.4836 3047.6939 3068.0447 3070.8611 3077.9273 3183.6448 3319.5753 3514.2238 5.0363 6.4837 1.6109 5.4669 4.5230 11.5066 4.0045 1.7399 2.7844 2.4919 9.7102 4.4310 4.4669 4.2559 1.1057 3.8738 5.9196 8.7002 3.8299 8.9769 4.9498 13.2176 3.4428 3.8077 3.5248 11.7482 2.6496 7.8660 5.4555 3.6625 3.2974 7.6491 1.1002 5.8341 1.1673 5.5923 1.3211 1.8761 1.2941 2.1508 1.5067 2.3815 1.9531 1.3193 1.7250 1.4057 3.9563 2.6012 2.4949 2.9749 2.3662 2.7120 2.3862 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