Gaussian 09 GINC-KIMIK2033 CBGUSER 000291947 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.65379999999976 0 1 AuxInfo=1/0/N:23,18,14,15,16,20,21,9,10,7,8,13,19,12,22,11,17,1,5,4,6,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41ClO1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s5s8;s4;s5;s11;s11;s12;s12;s1s13;s14;s17s18;s15;s16;s6s20s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2530.inp" -scrdir="/scratch/" chk=000291947.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291947 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 35 16 16 14 14 14 12 12 12 12 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 34.9688527 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 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 3 0 0 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 23 17 6 6 7 8 11 9 10 12 22 9 24 25 10 26 27 28 29 30 31 13 14 15 16 17 32 18 33 20 34 21 35 19 19 36 23 22 37 22 38 39 40 41 1.7289 1.2238 1.2238 1.4874 1.5017 1.4347 1.4935 1.4863 1.3922 1.4582 1.5408 1.1143 1.1163 1.5405 1.1156 1.1143 1.1147 1.1155 1.1164 1.1164 1.4134 1.411 1.4259 1.4263 1.3908 1.0885 1.3945 1.0888 1.3835 1.0863 1.3817 1.0902 1.4038 1.4024 1.0907 1.4893 1.4095 1.097 1.4104 1.0968 1.1017 1.1016 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 2 2 3 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 13 5 5 15 11 11 17 11 11 18 12 12 20 12 12 21 1 1 13 14 14 19 17 17 18 15 15 22 16 16 22 6 6 20 19 19 19 39 39 40 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 11 11 10 12 12 3 22 22 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 13 14 14 15 16 16 17 32 32 18 33 33 20 34 34 21 35 35 13 19 19 19 36 36 18 23 23 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 112.1697 117.5464 114.8391 114.2637 119.9691 121.7007 124.0582 117.9716 117.9702 113.4277 110.4352 106.7655 109.7379 110.682 105.4613 112.7594 106.5709 111.4974 109.2794 109.3314 107.2 111.0689 108.1295 110.4247 109.9289 109.6304 107.5819 112.0507 110.8362 107.608 109.4543 110.6718 106.0395 118.5597 122.377 118.8034 120.532 120.6333 118.6838 119.0158 121.2545 119.7075 120.6963 120.4437 118.8568 120.2939 120.8372 118.866 120.5803 119.8946 119.5243 118.2329 118.7292 123.0378 121.2507 119.3019 119.447 117.1931 120.7824 122.0244 120.3013 120.6947 119.0039 120.0696 120.8597 119.0705 119.9806 119.9514 120.068 111.1809 111.2195 112.912 106.6604 107.2721 107.2806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 2 2 3 3 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 11 11 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 13 13 14 14 36 36 17 17 17 18 18 18 15 15 37 37 16 16 38 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 22 22 22 9 24 25 9 24 25 10 26 27 10 26 27 13 14 13 14 7 28 29 7 28 29 8 30 31 8 30 31 15 16 15 16 20 21 20 21 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 17 32 17 32 18 33 18 33 20 34 20 34 21 35 21 35 1 19 1 19 19 36 19 36 22 37 22 37 22 38 22 38 18 23 18 23 17 23 17 23 39 40 41 39 40 41 6 21 6 21 6 20 6 20 -47.626 -171.2837 74.5511 88.7714 -34.8862 -149.0514 -6.2376 -126.1322 117.202 -143.8764 96.2291 -20.4367 -176.5228 9.4073 -41.2531 144.677 -6.0997 -126.7962 115.7458 -163.8106 75.4929 -41.9651 -46.5834 -169.1748 75.2971 110.6992 -11.8922 -127.4203 -15.284 169.2395 -171.3044 13.2191 0.0207 -179.9333 -179.9831 0.0628 55.3832 175.0117 -66.9244 179.421 -60.9505 57.1135 -64.5907 55.0378 173.1018 54.2959 177.6685 -65.8143 172.6166 -64.0108 52.5064 -70.3373 53.0353 169.5525 -174.6411 3.6413 -0.3557 177.9267 174.1045 -5.2303 0.0484 -179.2864 -174.947 4.4307 0.6164 179.9942 174.9341 -4.7345 -0.6247 179.7067 -179.8588 0.1971 1.8317 -178.1123 0.4368 -179.7989 179.782 -0.4537 -0.3267 179.7769 -179.7166 0.387 0.3402 -179.8221 -179.9899 -0.1522 -179.6736 0.2002 0.2702 -179.856 -0.5851 179.5428 179.651 -0.2211 -59.5482 59.1556 179.8232 120.3195 -120.9767 -0.3092 -179.9231 0.0309 -0.025 179.929 179.9168 -0.0372 0.0762 -179.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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= 15931 NPrTT= 80736 LenC2= 13036 LenP2D= 40810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.05D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00196 0.00317 0.00579 0.00621 0.00897 0.00922 0.01421 0.01567 0.01643 0.01747 0.01833 0.01862 0.01949 0.01989 0.02000 0.02024 0.02052 0.02073 0.02103 0.02106 0.02117 0.02133 0.02164 0.02169 0.02183 0.02408 0.02737 0.03624 0.04204 0.05233 0.05394 0.05602 0.05927 0.05945 0.07264 0.07280 0.07837 0.08958 0.09011 0.09078 0.09312 0.09551 0.09730 0.10881 0.12618 0.15267 0.15901 0.15952 0.16002 0.16004 0.16013 0.16055 0.16092 0.16121 0.16182 0.19359 0.21006 0.21660 0.21906 0.22013 0.22443 0.22914 0.23607 0.24187 0.24515 0.24836 0.24992 0.25004 0.25035 0.25282 0.25504 0.26450 0.27618 0.29138 0.31067 0.31099 0.31631 0.31840 0.31908 0.31996 0.32061 0.32153 0.32327 0.32371 0.32874 0.33058 0.33501 0.33569 0.33701 0.34011 0.34027 0.34106 0.34559 0.34671 0.34738 0.35077 0.35131 0.35555 0.38556 0.39585 0.39811 0.40795 0.41457 0.42904 0.43368 0.43692 0.44731 0.45223 0.46213 0.46778 0.47705 0.48969 0.49784 0.54567 0.74404 0.93729 RFO step: Lambda=-1.42112868D-08. 1 2 0.00073698 0.00000019 0.00000020 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.46883 2.45255 2.45247 2.78005 2.78075 2.65251 2.79402 2.79404 2.62895 2.76512 2.91275 2.09007 2.10227 2.91218 2.09092 2.10247 2.08829 2.09889 2.08772 2.09880 2.69865 2.69895 2.71401 2.71393 2.65275 2.06408 2.66057 2.06698 2.64509 2.06579 2.64508 2.06573 2.67200 2.68297 2.07210 2.86172 2.67454 2.06620 2.67469 2.06623 2.08942 2.08970 2.08473 2.04198 2.12026 2.12090 2.03377 2.12361 2.12581 2.15558 2.06378 2.06383 1.94117 1.90926 1.95292 1.87557 1.90926 1.87279 1.94115 1.90989 1.95206 1.87574 1.90989 1.87226 1.94114 1.90750 1.93883 1.88062 1.91322 1.88059 1.94196 1.90733 1.93864 1.87969 1.91364 1.88058 2.10869 2.12206 2.05244 2.11280 2.11379 2.05659 2.08751 2.11855 2.07661 2.10476 2.10496 2.07303 2.11281 2.10145 2.06839 2.11283 2.10136 2.06847 2.03891 2.07454 2.16967 2.14590 2.07402 2.06316 2.00602 2.14983 2.12733 2.08980 2.11626 2.07704 2.08977 2.11604 2.07729 2.08922 2.08941 2.10456 1.94656 1.94626 1.93147 1.86086 1.88835 1.88743 -0.49276 -2.56188 1.64838 2.63835 0.56923 -1.50370 -0.47412 -2.54383 1.66721 2.67796 0.60825 -1.46389 -2.90086 0.23868 0.22977 -2.91387 -0.47463 -2.54885 1.66157 2.66803 0.59381 -1.47896 -0.48993 -2.56339 1.64726 2.65060 0.57714 -1.49540 0.20435 -2.93719 -2.93613 0.20552 -0.01019 3.13123 3.13141 -0.01035 0.99901 3.08927 -1.15192 3.08827 -1.10465 0.93734 -1.16709 0.92317 2.96516 0.99747 3.08742 -1.15408 3.08760 -1.10564 0.93605 -1.16797 0.92198 2.96367 -3.13627 0.04020 0.00730 -3.09942 -3.13682 0.03719 0.00278 -3.10639 3.14153 0.03565 -0.00011 -3.10599 -3.13854 0.03834 0.00310 -3.10320 -3.14026 -0.01142 -0.03269 3.09614 -0.00986 -3.13568 3.09990 -0.02592 -0.00239 -3.12974 3.10415 -0.02320 -0.00354 -3.13099 3.10341 -0.02403 3.13320 -0.01030 0.00461 -3.13890 0.00612 -3.13359 3.13203 -0.00768 -1.02552 1.05277 -3.12865 2.11403 -2.09086 0.01090 -3.13978 0.00198 -0.01211 3.12966 -3.14045 0.00097 -0.01269 3.12873 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 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0.00041 0.00028 0.00022 0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00006 -0.00010 -0.00010 -0.00002 -0.00006 -0.00006 -0.00002 -0.00006 -0.00006 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00021 0.00022 -0.00001 0.00000 -0.00018 -0.00020 0.00004 0.00002 0.00006 0.00015 0.00012 0.00021 -0.00009 -0.00008 -0.00014 -0.00013 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00008 0.00007 0.00003 0.00006 0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00032 0.00031 0.00031 0.00028 0.00028 0.00027 -0.00004 -0.00006 -0.00006 -0.00009 0.00001 0.00004 0.00005 0.00008 0.00003 0.00004 0.00004 0.00005 0.00001 -0.00001 0.00007 0.00003 0.00001 -0.00013 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00001 -0.00006 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00008 0.00004 0.00004 -0.00002 0.00000 -0.00001 0.00011 -0.00006 0.00000 -0.00005 -0.00007 0.00002 0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00008 -0.00007 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00008 0.00010 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00005 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00023 0.00011 0.00013 0.00017 0.00005 0.00006 -0.00029 -0.00029 -0.00030 -0.00022 -0.00023 -0.00024 -0.00004 0.00020 -0.00011 0.00014 -0.00022 -0.00021 -0.00020 -0.00050 -0.00048 -0.00048 0.00015 0.00006 0.00006 0.00043 0.00034 0.00033 0.00037 0.00030 0.00008 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00003 0.00005 0.00009 0.00005 0.00008 0.00008 0.00014 0.00013 0.00002 0.00007 0.00006 0.00009 0.00014 0.00014 0.00025 0.00027 0.00002 0.00004 -0.00022 -0.00022 0.00002 0.00002 0.00008 0.00017 0.00016 0.00025 -0.00010 -0.00010 -0.00017 -0.00017 0.00001 -0.00005 -0.00001 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 -0.00013 -0.00008 0.00007 0.00003 0.00007 0.00003 -0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00005 -0.00002 0.00002 0.00034 0.00033 0.00033 0.00029 0.00029 0.00029 -0.00004 -0.00007 -0.00008 -0.00011 0.00002 0.00005 0.00006 0.00009 3.46887 2.45260 2.45251 2.78009 2.78076 2.65250 2.79409 2.79408 2.62896 2.76499 2.91273 2.09007 2.10227 2.91217 2.09090 2.10247 2.08826 2.09889 2.08771 2.09881 2.69869 2.69890 2.71403 2.71392 2.65268 2.06407 2.66060 2.06698 2.64506 2.06578 2.64507 2.06573 2.67203 2.68293 2.07210 2.86171 2.67458 2.06620 2.67470 2.06623 2.08941 2.08970 2.08473 2.04200 2.12023 2.12090 2.03376 2.12365 2.12578 2.15550 2.06382 2.06387 1.94114 1.90926 1.95291 1.87568 1.90920 1.87279 1.94111 1.90983 1.95208 1.87580 1.90990 1.87229 1.94112 1.90748 1.93883 1.88063 1.91325 1.88060 1.94194 1.90734 1.93865 1.87977 1.91357 1.88058 2.10864 2.12209 2.05246 2.11280 2.11381 2.05657 2.08749 2.11847 2.07672 2.10475 2.10498 2.07302 2.11282 2.10142 2.06841 2.11283 2.10137 2.06846 2.03892 2.07451 2.16968 2.14589 2.07400 2.06319 2.00603 2.14980 2.12735 2.08982 2.11628 2.07699 2.08981 2.11604 2.07726 2.08925 2.08944 2.10450 1.94654 1.94625 1.93148 1.86087 1.88836 1.88743 -0.49253 -2.56177 1.64851 2.63851 0.56928 -1.50363 -0.47440 -2.54413 1.66691 2.67774 0.60802 -1.46413 -2.90091 0.23888 0.22966 -2.91374 -0.47485 -2.54905 1.66137 2.66753 0.59333 -1.47944 -0.48978 -2.56333 1.64731 2.65103 0.57747 -1.49507 0.20472 -2.93690 -2.93605 0.20552 -0.01022 3.13124 3.13137 -0.01036 0.99902 3.08925 -1.15192 3.08833 -1.10462 0.93740 -1.16701 0.92323 2.96524 0.99755 3.08756 -1.15395 3.08761 -1.10557 0.93611 -1.16788 0.92212 2.96380 -3.13601 0.04047 0.00731 -3.09939 -3.13704 0.03697 0.00281 -3.10637 -3.14157 0.03583 0.00005 -3.10574 -3.13864 0.03824 0.00293 -3.10337 -3.14025 -0.01147 -0.03271 3.09607 -0.00990 -3.13569 3.09986 -0.02593 -0.00242 -3.12973 3.10403 -0.02328 -0.00347 -3.13095 3.10348 -0.02400 3.13318 -0.01037 0.00464 -3.13890 0.00613 -3.13354 3.13201 -0.00765 -1.02518 1.05311 -3.12831 2.11433 -2.09057 0.01119 -3.13982 0.00191 -0.01218 3.12955 -3.14043 0.00102 -0.01263 3.12882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003310 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.253084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 23 17 6 6 7 8 11 9 10 12 22 9 24 25 10 26 27 28 29 30 31 13 14 15 16 17 32 18 33 20 34 21 35 19 19 36 23 22 37 22 38 39 40 41 1.8356 1.2978 1.2978 1.4711 1.4715 1.4036 1.4785 1.4785 1.3912 1.4632 1.5414 1.106 1.1125 1.5411 1.1065 1.1126 1.1051 1.1107 1.1048 1.1106 1.4281 1.4282 1.4362 1.4361 1.4038 1.0923 1.4079 1.0938 1.3997 1.0932 1.3997 1.0931 1.414 1.4198 1.0965 1.5144 1.4153 1.0934 1.4154 1.0934 1.1057 1.1058 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 9 9 10 2 2 3 4 4 4 9 9 24 4 4 4 10 10 26 5 5 5 7 7 28 5 5 5 8 8 30 4 4 13 5 5 15 11 11 17 11 11 18 12 12 20 12 12 21 1 1 13 14 14 19 17 17 18 15 15 22 16 16 22 6 6 20 19 19 19 39 39 40 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 11 11 10 12 12 3 22 22 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 13 14 14 15 16 16 17 32 32 18 33 33 20 34 34 21 35 35 13 19 19 19 36 36 18 23 23 22 37 37 22 38 38 20 21 21 39 40 41 40 41 41 116.9967 121.4818 121.5186 116.5264 121.6737 121.7999 123.5055 118.2457 118.2488 111.2206 109.3928 111.8943 107.4624 109.3924 107.303 111.22 109.4288 111.8448 107.472 109.4288 107.2726 111.219 109.2918 111.0867 107.7516 109.6195 107.7499 111.2661 109.2819 111.0762 107.6983 109.6437 107.7495 120.8188 121.5852 117.5959 121.0544 121.1115 117.8341 119.6054 121.3839 118.9811 120.5936 120.6051 118.7758 121.0552 120.404 118.5101 121.0562 120.3992 118.5146 116.8207 118.8622 124.3132 122.9509 118.8326 118.2105 114.9367 123.1761 121.8871 119.7367 121.2528 119.0055 119.7352 121.2401 119.0199 119.7037 119.7141 120.5822 111.5296 111.5127 110.6653 106.6194 108.1945 108.1417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 2 2 3 3 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 11 11 32 32 11 11 33 33 12 12 34 34 12 12 35 35 1 1 13 13 14 14 36 36 17 17 17 18 18 18 15 15 37 37 16 16 38 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 23 23 23 23 23 23 22 22 22 22 22 22 22 9 24 25 9 24 25 10 26 27 10 26 27 13 14 13 14 7 28 29 7 28 29 8 30 31 8 30 31 15 16 15 16 20 21 20 21 5 28 29 5 28 29 5 28 29 5 30 31 5 30 31 5 30 31 17 32 17 32 18 33 18 33 20 34 20 34 21 35 21 35 1 19 1 19 19 36 19 36 22 37 22 37 22 38 22 38 18 23 18 23 17 23 17 23 39 40 41 39 40 41 6 21 6 21 6 20 6 -28.2332 -146.7849 94.4452 151.1662 32.6145 -86.1555 -27.165 -145.7509 95.5244 153.4359 34.8499 -83.8747 -166.2073 13.6752 13.1649 -166.9526 -27.1942 -146.0382 95.2009 152.8667 34.0227 -84.7382 -28.0709 -146.8715 94.3809 151.8681 33.0675 -85.6801 11.7082 -168.2889 -168.2276 11.7753 -0.5838 179.4065 179.4165 -0.5932 57.2389 177.0023 -66.0003 176.9449 -63.2917 53.7057 -66.8694 52.894 169.8914 57.1508 176.8961 -66.1239 176.9064 -63.3483 53.6317 -66.9197 52.8257 169.8056 -179.6948 2.3031 0.4182 -177.584 -179.7266 2.1306 0.1595 -177.9832 -180.0035 2.0429 -0.0063 -177.9599 -179.8251 2.1967 0.1777 -177.8005 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.65379999999976 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2.113778 3.423061 8.659167 1.106019 3.373160 2.149931 3.842968 2.651343 4.601662 3.991249 2.648834 4.972358 5.821778 4.931214 3.958253 4.991317 6.342001 7.027917 7.248201 6.395439 0.000000 7.103343 8.568661 8.701709 2.149976 2.801220 7.962209 1.112471 3.084981 2.179927 3.002561 3.031808 3.926463 4.377166 3.199419 4.622235 4.870926 5.434353 4.573904 5.588807 5.912918 6.110281 6.552156 7.026858 1.786836 0.000000 4.849648 9.549858 9.092017 2.114897 3.423810 8.656433 3.369750 1.106466 3.847278 2.150124 2.663353 4.600936 2.654113 4.003853 5.819221 4.973348 3.959911 4.958511 5.001016 7.024808 6.341645 7.245990 6.407873 4.205457 3.759618 0.000000 5.416035 8.683426 8.549345 2.149774 2.802805 7.944020 3.092685 1.112577 3.016499 2.180214 3.015822 3.919456 3.153295 4.368054 4.862837 4.611696 4.522811 5.428980 5.554184 6.097538 5.898141 6.536426 6.993689 3.773769 3.896630 1.786932 0.000000 8.537161 6.653863 7.269690 3.418030 2.118223 6.292251 2.153053 3.846584 1.105076 3.375891 4.602267 2.658704 5.802842 4.988744 2.637058 4.015049 6.999739 6.363514 7.309657 3.941113 4.970004 4.937598 8.769453 2.471349 2.434806 4.880917 4.117272 0.000000 7.406887 7.279710 7.829645 2.791933 2.145071 6.881615 2.181528 3.004718 1.110683 3.084860 3.913853 3.009246 4.829170 4.626134 3.167660 4.360100 6.063400 5.911778 6.591207 4.527253 5.427950 5.493861 8.049724 2.438502 3.093939 4.107146 2.834167 1.789743 0.000000 7.241070 7.266591 6.649293 3.417377 2.117878 6.288476 3.842122 2.151870 3.378823 1.104774 4.608140 2.656495 4.978276 5.821184 4.014653 2.632272 6.352598 7.028317 7.315548 4.968426 3.936318 4.934166 8.777873 4.879244 4.102877 2.470892 2.433738 4.210923 3.764888 0.000000 7.121457 7.844530 7.299818 2.793249 2.144914 6.898710 2.992495 2.181544 3.078357 1.110637 3.936257 3.017422 4.643124 4.867811 4.365723 3.184696 5.930500 6.116847 6.629425 5.438021 4.545813 5.509337 8.090683 4.094279 2.810914 2.438466 3.094232 3.752735 3.880765 1.789457 0.000000 2.844663 11.241167 11.006767 2.730018 5.045164 10.464767 4.175670 2.605157 4.934448 4.103415 2.203862 6.324054 1.092262 3.449275 7.320552 6.934398 2.156255 3.897649 3.458283 8.613944 8.287610 9.040458 4.732027 4.535545 4.817880 2.178705 2.606846 5.981443 4.832457 4.467141 4.496431 0.000000 5.711688 11.039786 11.287715 2.732422 5.064588 10.503819 2.617233 4.180331 4.108426 4.953503 2.197018 6.350965 3.445882 1.093799 6.952026 7.360577 3.876376 2.158993 3.456461 8.311816 8.656981 9.076500 4.723873 2.162767 2.654035 4.540516 4.812088 4.477933 4.479662 5.997428 4.862928 4.376637 0.000000 9.930924 4.815150 5.761977 5.030897 2.718769 4.635743 4.078933 4.942622 2.587960 4.178371 6.317609 2.201546 7.305286 6.929573 1.093168 3.459863 8.593401 8.288613 9.094922 2.148241 3.922307 3.416905 10.569112 4.441389 4.448778 5.989857 4.867651 2.129331 2.622065 4.553387 4.791244 7.226348 6.536484 0.000000 9.288057 5.762101 4.815613 5.039700 2.719785 4.635953 4.947235 4.080436 4.179122 2.593518 6.339417 2.201429 6.933962 7.350471 3.459776 1.093139 8.296702 8.650413 9.128296 3.922254 2.148261 3.416958 10.606454 5.993090 4.871745 4.445307 4.440948 4.551871 4.790977 2.122887 2.642464 6.533423 7.272325 4.380904 0.000000 4.969345 13.461319 13.672647 4.630742 7.349630 12.912658 4.968812 5.929871 6.431897 7.008899 3.448295 8.691902 3.903252 2.161838 9.331960 9.651477 3.387867 1.096508 2.165614 10.711233 10.991121 11.471176 2.756650 4.446215 5.076713 5.971630 6.429109 6.878169 6.609642 7.948562 6.910972 4.994149 2.463370 8.878215 9.454421 0.000000 12.210471 2.435151 3.977857 7.345468 4.635674 2.689052 6.440664 7.015902 4.970971 5.948436 8.691670 3.466973 9.623193 9.349401 2.177785 3.922731 10.957750 10.728446 11.524837 1.093388 3.440170 2.167789 13.013402 6.879826 6.626464 7.960096 6.915125 4.454045 5.059825 5.993176 6.444143 9.428484 8.922476 2.489003 5.015144 11.312118 0.000000 11.688915 3.978428 2.435914 7.351137 4.636172 2.689609 7.022221 6.437758 5.947549 4.975270 8.706907 3.466866 9.341660 9.666706 3.922742 2.177655 10.724059 11.011102 11.550202 3.440265 1.093400 2.168027 13.042663 7.964036 6.927930 6.880090 6.610401 5.994081 6.435469 4.448176 5.080828 8.903740 9.477972 5.015214 2.488862 11.771643 4.327549 0.000000 3.053252 15.616631 15.479241 6.315316 9.214424 14.892952 7.311543 7.057907 8.673612 8.392921 4.936135 10.599216 4.245777 4.527245 11.504797 11.303246 2.907353 3.304906 2.178237 12.882047 12.702424 13.432960 1.105673 7.125514 7.545821 6.590486 7.397682 9.425998 8.728615 9.026335 8.326077 4.978344 5.402097 11.221577 10.851442 3.534838 13.623575 13.323446 0.000000 3.065623 15.488955 15.570323 6.318184 9.208633 14.875304 7.239698 7.134251 8.483640 8.578398 4.938595 10.589556 4.251146 4.525228 11.332127 11.453844 2.916981 3.297330 2.178140 12.724194 12.832349 13.417499 1.105823 6.864351 7.687585 6.870313 7.253284 9.221785 8.330696 9.227215 8.717851 4.972189 5.409630 10.912250 11.142884 3.526022 13.367811 13.550271 1.773347 0.000000 4.245397 15.478082 15.574667 6.296817 9.193758 14.871310 6.991130 7.339359 8.400273 8.626429 4.917084 10.578191 4.656956 4.066203 11.313341 11.452940 3.475291 2.659347 2.165515 12.708788 12.833342 13.411459 1.103191 6.557955 7.210883 7.121496 7.691515 8.997019 8.439239 9.414797 8.578001 5.601270 4.716553 10.890429 11.142687 2.388055 13.349376 13.556072 1.789210 1.788734 0.000000 0.9441628 0.0645055 0.0618776 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= 257 257 257 257 257 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 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= 15931 NPrTT= 80736 LenC2= 12361 LenP2D= 38834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.42D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1431.43715375462 -1431.61217322706 -0.175019472440 -1431.87030493672 -0.258131709654 -1431.88588298446 -0.015578047741 -1431.90411209611 -0.018229111648 -1431.90526952568 -0.001157429573 -1431.90752373344 -0.002254207765 -1431.90760386266 -0.000080129218 -1431.90761387789 -0.000010015227 -1431.90744449962 0.000169378269 -1431.90744469540 -0.000000195776 -1431.90744480005 -0.000000104656 -1431.90744559246 -0.000000792410 -1431.90744572495 -0.000000132488 -1431.90744573733 -0.000000012385 -1431.90744573837 -0.000000001034 -1431.90744573841 -0.000000000037 -1431.90744573851 -0.000000000106 -1431.90744574 18 1.426905443204e+03 -7.214922875292e+03 2.426802135385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07148448e+00 -1.19002538e+00 -1.95680222e+00 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 17 8 8 7 7 7 6 6 6 6 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 0.020376928 0.041125779 0.003525508 -0.021389683 -0.067212763 0.067848815 -0.045465012 0.085444555 -0.015260583 -0.010269746 -0.005817043 0.022018584 0.014916235 0.008394519 0.003645837 0.053463745 -0.014767279 -0.042239257 0.003849726 -0.003195779 -0.013690300 0.008857588 0.009213698 -0.011637180 -0.007261972 -0.005039540 0.001401837 -0.006336659 -0.003715633 -0.010221551 -0.006054551 -0.002173275 -0.018061309 0.002138770 -0.003304431 -0.010462305 -0.005217106 0.000153990 -0.001899704 -0.004798813 -0.007271802 -0.002276099 0.006762922 -0.001254540 -0.004629197 0.005807454 -0.001641862 -0.004142574 -0.014691860 -0.024403769 -0.002453222 0.000915440 -0.002812981 0.001978670 0.003275119 -0.003459450 0.003734961 -0.010891220 -0.002281914 0.013758337 -0.012381125 0.010529921 0.006272949 0.009977061 -0.003364982 -0.007591524 0.010597487 0.001103208 0.008572666 -0.006395513 0.007649499 -0.003181578 -0.001118492 -0.001287101 0.006786710 -0.006309131 0.002016590 0.002979209 0.000834929 -0.004536671 -0.001288887 0.003974001 0.000652802 0.001341775 -0.000691591 0.001289887 -0.003337846 0.009735344 -0.009938942 -0.000265059 0.001990965 0.004387508 0.003912923 -0.000567851 0.002000703 -0.001880933 -0.000000179 -0.002437457 0.001894027 0.001917780 -0.003471529 -0.000470503 -0.003906507 0.001849131 0.001186791 0.001404094 -0.001957638 0.002356797 -0.000012866 0.001810899 -0.001279425 0.000630615 -0.001844218 0.000802285 0.002963037 0.001718693 -0.000408234 0.000644180 0.002592681 0.002139060 -0.001273540 -0.004743465 0.000519530 0.085444555 0.015881796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1431.94014019984 -1431.94015469613 -0.000014496293 -1431.94015468036 0.000000015770 -1431.94015471616 -0.000000035802 -1431.94015473453 -0.000000018367 -1431.94015474764 -0.000000013108 -1431.94015474816 -0.000000000528 -1431.94015474822 -0.000000000052 -1431.94015474823 -0.000000000014 -1431.94015475 9 1.425943249503e+03 -7.074942216978e+03 2.357372250081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367098. IVT= 247148 IEndB= 247148 NGot= 939524096 MDV= 229555299 LenX= 229555299 LenY= 229479782 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97462 1.01020 1.08641 0.93029 1.79826 1.78769 1.80166 0.22763 0.22858 0.22802 0.86621 0.73045 0.90256 0.87494 0.68483 0.97316 1.13275 0.85885 0.98884 0.92986 1.25856 1.02476 1.00530 0.40195 0.32165 0.31018 1.13275 0.85885 0.98886 0.92986 1.26467 1.00469 1.01924 0.40513 0.31080 0.31768 1.15904 0.83123 0.80354 0.70648 0.93647 0.92427 1.24589 0.10213 0.04226 0.42702 1.15909 0.83115 0.80960 0.71247 0.94665 1.02295 1.12247 0.09323 0.16766 0.29635 1.15965 0.83048 0.89273 0.64646 1.00423 0.95355 0.95325 0.17436 0.18657 0.18287 1.17428 0.81421 0.72853 0.66278 0.86335 0.83840 0.94438 0.07376 0.10752 0.19794 1.17428 0.81421 0.72850 0.66350 0.86952 0.82993 0.94690 0.07785 0.10240 0.19942 1.17429 0.81419 0.72954 0.66402 0.87486 0.86243 0.90748 0.08162 0.12927 0.17125 1.17429 0.81419 0.72932 0.66574 0.86643 0.87359 0.90515 0.07556 0.13704 0.17060 1.17440 0.81412 0.76612 0.30168 0.82776 0.94056 0.80452 -0.08704 -0.17649 0.18000 1.17443 0.81409 0.77058 0.30973 0.83531 0.86457 0.86387 -0.08363 0.01458 -0.01407 1.17427 0.81406 0.74266 0.52853 0.90042 0.92271 0.82765 -0.02217 0.17668 0.26501 1.17430 0.81413 0.74510 0.53003 0.91849 0.90742 0.81369 0.07729 0.12974 0.27239 1.17430 0.81412 0.74517 0.54640 0.91969 0.86045 0.85868 0.02457 0.20325 0.18064 1.17430 0.81413 0.74518 0.54625 0.91961 0.85830 0.86085 0.03080 0.19445 0.18390 1.17451 0.81377 0.74083 0.75538 0.90469 0.78900 0.83153 0.06944 -0.02498 0.24515 1.17441 0.81401 0.75233 0.55554 0.92079 0.91917 0.76597 0.12175 0.14913 0.24720 1.17435 0.81403 0.75335 0.36355 0.90474 0.88688 0.80178 -0.09894 -0.30420 0.18310 1.17439 0.81400 0.75424 0.57333 0.93291 0.83182 0.84602 0.12159 0.17084 0.16908 1.17439 0.81400 0.75428 0.57317 0.93220 0.83453 0.84395 0.12067 0.17445 0.16628 1.17432 0.81406 0.76284 0.35355 0.77518 0.90752 0.91272 -0.07124 0.00132 -0.02086 1.17419 0.81433 0.72277 0.72126 0.86255 0.93802 0.93179 0.13993 0.25727 0.23789 0.51233 0.25248 0.51250 0.26633 0.51218 0.24978 0.51227 0.26554 0.51286 0.25074 0.51175 0.25596 0.51283 0.24976 0.51184 0.25615 0.51418 0.22367 0.51778 0.24756 0.51701 0.23930 0.51695 0.23977 0.51596 0.25276 0.50713 0.20983 0.50711 0.20976 0.50674 0.25049 0.50665 0.25034 0.51191 0.26827 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 Cl O O N N N C C C C 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 -0.073354 -0.232706 -0.232537 -0.178331 -0.161622 0.015857 -0.405144 -0.406516 -0.408930 -0.411904 0.454385 0.450538 -0.329821 -0.382593 -0.327278 -0.327766 -0.299322 -0.420313 0.521350 -0.388237 -0.387931 0.390598 -0.799982 0.235190 0.221174 0.238042 0.222195 0.236403 0.232290 0.237409 0.232002 0.262151 0.234662 0.243690 0.243283 0.231282 0.283042 0.283134 0.242777 0.243016 0.219816 0.00000 2.75829652e+00 -8.02466929e-01 -2.20760755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0109 -2.0397 -0.5611 7.3231 -229.3876 -135.6021 -142.1694 -9.8290 -1.1111 -3.1860 -60.3346 33.4509 26.8836 -9.8290 -1.1111 -3.1860 487.0832 -63.4418 2.9798 -55.4207 -103.4544 -21.6097 -67.8668 -14.4144 -2.3605 3.3650 -24368.7753 -1253.7560 -431.9865 -714.0886 -17.1843 -402.5742 47.6538 13.2821 35.5134 -3511.1593 -3384.0924 -277.4794 73.7620 -21.0926 -104.5242 0 -1431.9401547 7.264E-9 1.381E-5 -44.8572829,24.8699495,19.9873334,-7.3076354,-0.8260513,-2.3686984 C01 [X(C17H18Cl1N3O2)] 2.7582965 -0.8024669 -0.2207608 @ 0.000004109 -0.000001054 0.000012078 -0.000020799 -0.000012663 0.000010754 -0.000017959 0.000015546 -0.000002426 0.000008421 0.000016939 -0.000012721 -0.000010617 0.000004241 0.000000767 0.000073260 -0.000002517 -0.000002849 -0.000011976 -0.000017537 0.000004604 -0.000000580 0.000000084 0.000000025 0.000017340 -0.000019918 -0.000007309 0.000003876 0.000017664 0.000008672 -0.000003585 -0.000033424 0.000010475 0.000000512 0.000003237 -0.000008959 0.000030038 0.000018960 0.000002183 -0.000016474 0.000017506 -0.000007979 -0.000019461 -0.000008131 0.000002129 -0.000007015 0.000006017 0.000005386 -0.000027037 0.000005000 -0.000004159 0.000018785 0.000011203 -0.000002641 -0.000000878 -0.000026111 -0.000002355 0.000036012 -0.000010431 0.000000490 0.000021153 -0.000000549 0.000005251 -0.000067776 0.000010415 -0.000001215 -0.000000985 0.000003258 -0.000004529 -0.000001385 -0.000001154 -0.000012991 -0.000002576 0.000005218 -0.000006864 0.000004015 -0.000000063 0.000010192 -0.000000487 -0.000002570 0.000009670 0.000004331 0.000001484 -0.000010214 -0.000002974 -0.000007364 -0.000002596 0.000001061 -0.000000520 0.000007505 0.000004668 0.000008273 0.000004936 -0.000006948 -0.000008272 0.000012000 0.000003373 -0.000000512 -0.000010650 0.000000805 -0.000000916 -0.000003524 -0.000001907 0.000009453 0.000010373 -0.000003700 0.000000020 -0.000011750 -0.000003707 -0.000003859 -0.000006123 -0.000001352 0.000008862 0.000009318 -0.000001643 0.000003078 0.000003376 -0.000000168 -0.000008418 0.000000358 0.000000231 -0.000000474 -0.000008687 313.65379999999976 AuxInfo=1/0/N:23,18,14,15,16,20,21,9,10,7,8,13,19,12,22,11,17,1,5,4,6,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41ClO1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s5s8;s4;s5;s11;s11;s12;s12;s1s13;s14;s17s18;s15;s16;s6s20s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291947 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H18ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:23,18,14,15,16,20,21,9,10,7,8,13,19,12,22,11,17,1,5,4,6,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41ClO1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s5s8;s4;s5;s11;s11;s12;s12;s1s13;s14;s17s18;s15;s16;s6s20s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20019.inp" -scrdir="/scratch/" chk=000291947-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291947 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 35 16 16 14 14 14 12 12 12 12 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 34.9688527 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 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 3 0 0 2 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000059 0.074318 0.026762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.6865893340 274 636 274 87 87 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 0 313.65379999999976 AuxInfo=1/0/N:23,18,14,15,16,20,21,9,10,7,8,13,19,12,22,11,17,1,5,4,6,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41ClO1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s5s8;s4;s5;s11;s11;s12;s12;s1s13;s14;s17s18;s15;s16;s6s20s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.076873 0.000000 13.834815 2.286519 0.000000 5.225714 9.303013 9.305536 0.000000 7.843336 6.413781 6.414166 2.922585 0.000000 13.309139 1.297835 1.297788 8.619548 5.697036 0.000000 6.565216 8.514060 8.757364 1.471136 2.492291 7.953369 0.000000 5.418632 8.750405 8.508859 1.471510 2.492750 7.947461 2.508975 0.000000 7.564015 7.091806 7.479880 2.486273 1.478534 6.594324 1.541360 2.781725 0.000000 6.890837 7.481914 7.095570 2.486320 1.478544 6.597170 2.775898 1.541061 2.514917 0.000000 4.113645 10.695061 10.701699 1.403649 4.326104 10.022907 2.508233 2.509012 3.760309 3.768976 0.000000 9.152332 5.051104 5.051220 4.313738 1.391181 4.305856 3.761645 3.759166 2.506299 2.507845 5.717200 0.000000 2.768649 11.547529 11.421544 2.462416 5.201927 10.817439 3.807523 2.918571 4.848225 4.391483 1.428061 6.560409 0.000000 4.618579 11.442506 11.584210 2.471853 5.220229 10.845906 2.934998 3.815684 4.396890 4.870980 1.428221 6.582534 2.443110 0.000000 10.113551 4.179396 4.805476 5.200357 2.461581 3.770575 4.386344 4.864659 2.919581 3.820319 6.568950 1.436193 7.495162 7.298467 0.000000 9.754570 4.805530 4.179685 5.204985 2.462235 3.770703 4.869146 4.384876 3.819806 2.923639 6.580454 1.436148 7.288516 7.531149 2.459934 0.000000 1.835627 12.926031 12.819263 3.735596 6.569222 12.210745 4.947356 4.317102 6.110948 5.768002 2.447582 7.939676 1.403773 2.783542 8.841975 8.676445 0.000000 4.096708 12.840118 12.968715 3.753781 6.592241 12.242184 4.337506 4.964856 5.775026 6.143672 2.463498 7.965633 2.806813 1.407914 8.685875 8.885797 2.389103 0.000000 2.806163 13.586423 13.597770 4.310954 7.233276 12.929744 5.234716 5.229948 6.571010 6.582954 2.907313 8.624271 2.491525 2.484440 9.437267 9.454873 1.413965 1.419764 0.000000 11.430136 2.780107 3.653838 6.569086 3.739945 2.489279 5.762624 6.132821 4.315680 4.970289 7.949127 2.468993 8.845049 8.684812 1.399723 2.829704 10.206213 10.076780 10.827546 0.000000 11.113126 3.654020 2.780411 6.572726 3.740366 2.489480 6.138406 5.759313 4.968956 4.319484 7.958598 2.468959 8.670266 8.881519 2.829702 1.399715 10.062826 10.249822 10.842837 2.458608 0.000000 11.884751 2.371267 2.371265 7.156319 4.233796 1.463240 6.512172 6.507040 5.165547 5.168215 8.559704 2.842616 9.365842 9.392709 2.434657 2.434701 10.756265 10.786249 11.466608 1.415304 1.415385 0.000000 3.147172 15.094880 15.108165 5.825295 8.747618 14.444007 6.713891 6.710783 8.061761 8.075418 4.421649 10.138597 3.885251 3.873052 10.939380 10.959159 2.576043 2.565246 1.514354 12.332160 12.349649 12.980892 0.000000 6.631135 9.093801 9.553759 2.113779 3.423061 8.659168 1.106019 3.373160 2.149931 3.842968 2.651344 4.601662 3.991249 2.648834 4.972358 5.821779 4.931214 3.958254 4.991317 6.342001 7.027917 7.248201 6.395439 0.000000 7.103343 8.568661 8.701709 2.149976 2.801220 7.962210 1.112471 3.084980 2.179927 3.002561 3.031808 3.926463 4.377165 3.199419 4.622234 4.870926 5.434353 4.573905 5.588807 5.912918 6.110281 6.552156 7.026858 1.786836 0.000000 4.849649 9.549858 9.092017 2.114896 3.423810 8.656433 3.369749 1.106467 3.847277 2.150123 2.663352 4.600936 2.654113 4.003853 5.819221 4.973348 3.959911 4.958511 5.001017 7.024808 6.341645 7.245989 6.407873 4.205458 3.759618 0.000000 5.416035 8.683426 8.549345 2.149774 2.802805 7.944020 3.092685 1.112577 3.016499 2.180215 3.015821 3.919457 3.153294 4.368054 4.862837 4.611697 4.522811 5.428980 5.554184 6.097539 5.898142 6.536426 6.993689 3.773769 3.896630 1.786932 0.000000 8.537161 6.653863 7.269689 3.418030 2.118222 6.292251 2.153053 3.846583 1.105076 3.375890 4.602267 2.658704 5.802841 4.988744 2.637058 4.015049 6.999739 6.363514 7.309657 3.941114 4.970004 4.937597 8.769453 2.471349 2.434805 4.880917 4.117272 0.000000 7.406887 7.279711 7.829645 2.791933 2.145072 6.881615 2.181529 3.004718 1.110683 3.084860 3.913853 3.009247 4.829169 4.626134 3.167660 4.360101 6.063401 5.911779 6.591207 4.527253 5.427950 5.493861 8.049723 2.438502 3.093939 4.107146 2.834167 1.789743 0.000000 7.241070 7.266591 6.649293 3.417376 2.117878 6.288476 3.842122 2.151870 3.378823 1.104774 4.608140 2.656495 4.978276 5.821184 4.014653 2.632273 6.352598 7.028317 7.315548 4.968426 3.936318 4.934166 8.777872 4.879245 4.102877 2.470892 2.433738 4.210923 3.764889 0.000000 7.121457 7.844530 7.299818 2.793249 2.144913 6.898710 2.992494 2.181543 3.078356 1.110636 3.936257 3.017422 4.643123 4.867811 4.365722 3.184696 5.930500 6.116847 6.629425 5.438021 4.545813 5.509337 8.090682 4.094279 2.810913 2.438465 3.094231 3.752734 3.880764 1.789457 0.000000 2.844663 11.241168 11.006767 2.730019 5.045164 10.464768 4.175670 2.605158 4.934449 4.103415 2.203862 6.324054 1.092262 3.449276 7.320552 6.934399 2.156255 3.897649 3.458283 8.613945 8.287611 9.040458 4.732027 4.535546 4.817880 2.178706 2.606847 5.981443 4.832457 4.467141 4.496431 0.000000 5.711688 11.039785 11.287714 2.732422 5.064587 10.503819 2.617232 4.180330 4.108425 4.953502 2.197018 6.350964 3.445881 1.093799 6.952025 7.360577 3.876377 2.158994 3.456461 8.311815 8.656981 9.076500 4.723874 2.162766 2.654035 4.540516 4.812087 4.477932 4.479662 5.997427 4.862927 4.376637 0.000000 9.930924 4.815151 5.761977 5.030897 2.718769 4.635744 4.078933 4.942621 2.587960 4.178371 6.317609 2.201547 7.305285 6.929573 1.093168 3.459864 8.593401 8.288613 9.094922 2.148242 3.922307 3.416905 10.569112 4.441389 4.448778 5.989857 4.867650 2.129331 2.622064 4.553387 4.791244 7.226349 6.536483 0.000000 9.288056 5.762101 4.815613 5.039699 2.719785 4.635954 4.947234 4.080435 4.179122 2.593518 6.339417 2.201429 6.933961 7.350471 3.459776 1.093139 8.296702 8.650413 9.128296 3.922254 2.148262 3.416958 10.606453 5.993090 4.871745 4.445306 4.440948 4.551870 4.790977 2.122887 2.642464 6.533423 7.272324 4.380904 0.000000 4.969345 13.461319 13.672647 4.630743 7.349630 12.912659 4.968812 5.929871 6.431898 7.008899 3.448295 8.691902 3.903252 2.161838 9.331960 9.651478 3.387867 1.096509 2.165614 10.711234 10.991122 11.471176 2.756649 4.446215 5.076713 5.971630 6.429109 6.878170 6.609643 7.948562 6.910972 4.994150 2.463371 8.878215 9.454422 0.000000 12.210471 2.435151 3.977856 7.345467 4.635673 2.689053 6.440664 7.015901 4.970970 5.948436 8.691670 3.466973 9.623192 9.349401 2.177785 3.922731 10.957750 10.728446 11.524837 1.093388 3.440170 2.167789 13.013401 6.879825 6.626463 7.960095 6.915125 4.454045 5.059824 5.993176 6.444143 9.428484 8.922475 2.489003 5.015144 11.312118 0.000000 11.688915 3.978427 2.435914 7.351136 4.636172 2.689608 7.022221 6.437758 5.947548 4.975270 8.706907 3.466865 9.341659 9.666706 3.922742 2.177654 10.724059 11.011102 11.550202 3.440264 1.093399 2.168027 13.042663 7.964036 6.927930 6.880090 6.610400 5.994080 6.435469 4.448176 5.080829 8.903740 9.477971 5.015213 2.488862 11.771643 4.327548 0.000000 3.053252 15.616631 15.479241 6.315316 9.214424 14.892952 7.311543 7.057908 8.673611 8.392921 4.936135 10.599216 4.245777 4.527245 11.504796 11.303246 2.907353 3.304905 2.178237 12.882047 12.702424 13.432960 1.105673 7.125514 7.545821 6.590486 7.397682 9.425997 8.728615 9.026335 8.326077 4.978344 5.402097 11.221576 10.851442 3.534838 13.623575 13.323445 0.000000 3.065623 15.488955 15.570323 6.318184 9.208633 14.875305 7.239698 7.134252 8.483640 8.578398 4.938595 10.589556 4.251146 4.525227 11.332127 11.453845 2.916981 3.297329 2.178140 12.724194 12.832349 13.417499 1.105823 6.864351 7.687585 6.870313 7.253284 9.221785 8.330696 9.227215 8.717850 4.972189 5.409630 10.912250 11.142883 3.526022 13.367811 13.550270 1.773347 0.000000 4.245397 15.478082 15.574667 6.296817 9.193757 14.871310 6.991130 7.339359 8.400273 8.626428 4.917083 10.578191 4.656956 4.066203 11.313340 11.452940 3.475291 2.659346 2.165514 12.708788 12.833342 13.411458 1.103191 6.557955 7.210882 7.121496 7.691515 8.997018 8.439238 9.414796 8.578000 5.601270 4.716553 10.890428 11.142686 2.388054 13.349375 13.556071 1.789210 1.788734 0.000000 C17H18ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:23,18,14,15,16,20,21,9,10,7,8,13,19,12,22,11,17,1,5,4,6,2,3/E:(4,5)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1,23.1/rA:41ClO1O1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s5s7;s5s8;s4;s5;s11;s11;s12;s12;s1s13;s14;s17s18;s15;s16;s6s20s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s18;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9441629 0.0645055 0.0618776 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= 15931 NPrTT= 80736 LenC2= 12361 LenP2D= 38834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.42D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1431.46600267652 -1431.61409351453 -0.148090838014 -1431.84557217276 -0.231478658228 -1431.85507975939 -0.009507586633 -1431.91973105565 -0.064651296256 -1431.93898833514 -0.019257279490 -1431.93936614289 -0.000377807750 -1431.93965882258 -0.000292679689 -1431.94013022827 -0.000471405694 -1431.94014080237 -0.000010574096 -1431.94017706459 -0.000036262220 -1431.94018519641 -0.000008131822 -1431.94018084091 0.000004355501 -1431.94018636456 -0.000005523646 -1431.94018657339 -0.000000208836 -1431.94018659418 -0.000000020788 -1431.94018659484 -0.000000000660 -1431.94018659501 -0.000000000165 -1431.94018659507 -0.000000000068 -1431.94018660 19 1.425943160474e+03 -7.074942236614e+03 2.357372300210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.53D+03 3.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 5.55D+02 6.51D+00. 123 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.40D+00 1.63D-01. 123 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.19D-03 6.32D-03. 92 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.04D-07 1.01D-04. 16 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.99D-11 1.56D-06. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.48D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 448.890 -5.139 196.652 -3.475 -10.480 131.600 809.581 -11.002 427.837 -11.072 -53.960 258.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5170.300S 2018-04-10T15:11:08.000+02:00 -100.70243 -18.77867 -18.77866 -14.19098 -14.05844 -14.04030 -9.98162 -9.97031 -9.97027 -9.96742 -9.96628 -9.96577 -9.96501 -9.95916 -9.93353 -9.93350 -9.92900 -9.92898 -9.92394 -9.91821 -9.91785 -9.91361 -9.89683 -9.18146 -7.00698 -6.99368 -6.99325 -1.08598 -0.93012 -0.91718 -0.88302 -0.81047 -0.80504 -0.76165 -0.74451 -0.74022 -0.71359 -0.70494 -0.68016 -0.67539 -0.64128 -0.63411 -0.60951 -0.57466 -0.56536 -0.55417 -0.54394 -0.52189 -0.51019 -0.49047 -0.48770 -0.47593 -0.46951 -0.44901 -0.44135 -0.43195 -0.42591 -0.42233 -0.41334 -0.41080 -0.40868 -0.40385 -0.40244 -0.39105 -0.38071 -0.37935 -0.37927 -0.37174 -0.36824 -0.35241 -0.35106 -0.34733 -0.33609 -0.33199 -0.32425 -0.31405 -0.29775 -0.28274 -0.26912 -0.25624 -0.25564 -0.24565 -0.23883 -0.22554 -0.21890 -0.20032 -0.18050 -0.11845 -0.06143 -0.05008 -0.03214 -0.02899 -0.01772 0.03339 0.05377 0.05847 0.06590 0.08028 0.08211 0.08327 0.08739 0.08822 0.09675 0.09913 0.10331 0.10876 0.11872 0.12182 0.13516 0.13541 0.13979 0.14044 0.14337 0.14800 0.15444 0.15710 0.16604 0.16965 0.17410 0.17724 0.18505 0.18867 0.19765 0.20460 0.21942 0.22401 0.22716 0.22986 0.23827 0.24068 0.24513 0.25248 0.25478 0.27699 0.27993 0.28427 0.28570 0.29393 0.30044 0.30673 0.31030 0.31903 0.32380 0.32539 0.33416 0.33857 0.34086 0.34126 0.35379 0.35498 0.35960 0.36194 0.36495 0.37340 0.37842 0.38760 0.38972 0.39464 0.39882 0.40418 0.41150 0.41990 0.42121 0.42539 0.43021 0.43370 0.44323 0.45463 0.45566 0.46569 0.47178 0.48911 0.50136 0.51093 0.51980 0.53725 0.54126 0.54606 0.55148 0.57552 0.58008 0.59288 0.60408 0.60464 0.61904 0.62556 0.63208 0.64203 0.65442 0.65681 0.69166 0.69217 0.70248 0.70885 0.71142 0.72231 0.74598 0.74780 0.77685 0.78282 0.81901 0.83080 0.83451 0.85703 0.86191 0.87627 0.88647 0.89745 0.90304 0.90795 0.92760 0.94587 0.95836 0.97527 0.98368 0.99454 1.00348 1.01535 1.02670 1.03037 1.04617 1.06474 1.07747 1.08763 1.09221 1.09589 1.11721 1.11996 1.12498 1.13939 1.16656 1.20096 1.24114 1.26857 1.27238 1.28408 1.30757 1.32193 1.33896 1.35265 1.40191 1.43041 1.44880 1.54607 1.57735 1.63273 1.76122 5.87863 5.91592 5.93111 8.83521 22.25659 22.27748 22.47059 22.53914 22.53987 22.54575 22.54952 22.57502 22.58502 22.60302 22.61427 22.62773 22.66380 22.70144 22.70705 22.75397 22.78288 31.36410 31.52969 31.54795 41.46823 41.57497 217.73972 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 Cl O O N N N C C C C 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 -0.073337 -0.232715 -0.232545 -0.178434 -0.161865 0.015864 -0.404944 -0.406563 -0.408921 -0.411628 0.454433 0.450463 -0.329855 -0.382562 -0.327284 -0.327680 -0.299412 -0.420315 0.521427 -0.388286 -0.387936 0.390695 -0.799965 0.235184 0.221129 0.238061 0.222183 0.236420 0.232278 0.237414 0.231932 0.262149 0.234659 0.243662 0.243249 0.231293 0.283045 0.283114 0.242780 0.243005 0.219806 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 20 21 22 23 Cl O O N N N C C C C C C C C C C C C C C C C C -0.073337 -0.232715 -0.232545 -0.178434 -0.161865 0.015864 0.051370 0.053681 0.059777 0.057718 0.454433 0.450463 -0.067706 -0.147902 -0.083622 -0.084431 -0.299412 -0.189022 0.521427 -0.105241 -0.104821 0.390695 -0.094375 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