Gaussian 09 GINC-KIMIK2033 CBGUSER 000160195 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.1812999999999 0 1 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17842.inp" -scrdir="/scratch/" chk=000160195.chk nprocshared=4 mem=7GB #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 000160195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 10 40 3 4 19 20 5 21 22 6 23 24 7 25 26 9 27 28 8 10 11 12 13 29 30 14 15 16 17 31 32 33 34 15 35 36 18 37 18 38 39 1.3629 0.9725 1.5318 1.5302 1.0965 1.0967 1.5329 1.0973 1.0976 1.5295 1.0967 1.0968 1.5079 1.0956 1.0989 1.5284 1.0968 1.0968 1.4 1.3912 1.4151 1.4045 1.5205 1.0962 1.0962 1.3918 1.4044 1.4045 1.3951 1.0853 1.0946 1.0946 1.0945 1.3952 1.0868 1.088 1.3953 1.0879 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 9 9 27 5 5 8 7 7 11 6 6 6 13 13 29 1 1 7 8 8 15 8 8 17 9 9 9 32 32 33 10 10 15 11 11 14 11 11 18 12 12 18 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 40 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 8 10 10 11 12 12 13 29 30 29 30 30 7 14 14 15 16 16 17 31 31 32 33 34 33 34 34 15 35 35 14 36 36 18 37 37 18 38 38 17 39 39 109.125 111.2333 109.5783 109.3549 109.7236 109.6338 107.229 113.0256 109.2939 109.0143 109.4336 109.5137 106.3391 111.3081 109.6252 109.5145 109.6579 109.4874 107.1547 113.8489 110.6649 108.4436 111.6175 109.2108 102.3765 111.3285 109.6625 109.4871 109.4831 109.6624 107.1224 120.9858 117.7242 121.2899 118.986 121.7318 119.2822 111.489 109.8681 109.867 109.2086 109.0835 107.2226 121.2701 119.0052 119.7247 119.2683 119.2761 121.4556 120.6742 122.9071 116.4102 111.0 110.9971 110.2545 108.3179 108.0749 108.0907 120.0454 120.8266 119.1279 120.6857 120.5221 118.7922 120.6731 120.5359 118.791 120.05 119.9896 119.96 120.0444 119.9395 120.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 10 10 5 5 8 8 7 7 12 12 7 7 11 11 6 6 6 29 29 29 30 30 30 1 1 7 7 8 8 16 16 8 8 15 15 8 8 31 31 10 10 35 35 11 11 37 37 12 12 38 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 7 14 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 8 10 8 10 8 10 13 29 30 13 29 30 13 29 30 11 12 11 12 1 14 1 14 15 16 15 16 17 31 17 31 32 33 34 32 33 34 32 33 34 15 35 15 35 14 36 14 36 18 37 18 37 18 38 18 38 11 36 11 36 17 39 17 39 16 39 16 39 -179.9405 0.0338 -178.745 -56.617 59.2257 59.757 -178.115 -62.2723 -57.5096 64.6184 -179.5389 178.6412 -59.8628 57.434 -59.9457 61.5504 178.8472 57.569 179.065 -63.6381 -176.8428 56.485 -55.0618 61.1074 -65.5647 -177.1116 -55.0941 178.2338 66.6869 -178.616 -57.3013 59.9621 59.907 -178.7783 -61.5149 -57.393 63.9217 -178.8149 -90.0049 90.0294 36.168 -143.7977 148.6398 -31.3258 -178.6459 60.1404 -57.5907 59.9348 -61.2788 -179.01 -57.3263 -178.54 63.7289 -179.9857 0.0239 -0.0213 179.9883 -0.0183 -179.9924 -179.9839 0.042 -0.0126 -179.9942 179.9781 -0.0035 -179.9891 1.1125 0.0205 -178.8779 60.3185 -60.207 -179.9532 -178.0845 61.3899 -58.3562 -61.1926 178.2818 58.5357 179.9969 -0.0014 -0.0285 179.9733 0.0258 -179.985 -179.993 -0.0038 -0.0218 179.976 179.997 -0.0052 -0.0123 -179.7628 178.9552 -0.7953 -0.0053 -179.9947 179.993 0.0036 0.0304 179.9419 -179.9675 -0.056 -0.0132 -179.9246 179.7373 -0.1741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9866 LenP2D= 31395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00335 0.00360 0.00371 0.00388 0.00443 0.00495 0.01548 0.01819 0.01991 0.02009 0.02053 0.02089 0.02093 0.02095 0.02104 0.02131 0.02166 0.02169 0.02174 0.02182 0.02194 0.02262 0.03457 0.03475 0.03476 0.03521 0.03551 0.04142 0.04731 0.04813 0.04819 0.04834 0.04880 0.05478 0.05536 0.05626 0.08251 0.08413 0.08444 0.08463 0.08474 0.09259 0.12207 0.12268 0.12275 0.12297 0.12315 0.12885 0.14327 0.15997 0.16000 0.16000 0.16000 0.16002 0.16009 0.16059 0.16228 0.16569 0.21407 0.21890 0.21905 0.21911 0.21983 0.22017 0.22349 0.22661 0.22941 0.23682 0.24609 0.24938 0.25318 0.28679 0.28992 0.29309 0.29439 0.29544 0.29934 0.30791 0.31886 0.33776 0.33933 0.33983 0.34036 0.34039 0.34044 0.34048 0.34066 0.34087 0.34104 0.34121 0.34256 0.34285 0.34314 0.34782 0.35049 0.35064 0.35202 0.35269 0.35418 0.35548 0.39305 0.41856 0.42321 0.43200 0.43922 0.45636 0.45861 0.46065 0.46697 0.47528 0.49350 0.52030 0.53281 RFO step: Lambda=-9.76903523D-08. 1 2 3 0.00151695 0.00000105 0.00000000 0.00000054 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.67201 1.86853 2.91848 2.92070 2.09773 2.09902 2.93994 2.09530 2.09337 2.92051 2.09768 2.09814 2.86992 2.09163 2.08687 2.92161 2.09824 2.09817 2.72883 2.65501 2.74575 2.71775 2.91791 2.09634 2.09602 2.70303 2.70559 2.70937 2.63972 2.06802 2.09101 2.09118 2.08948 2.63189 2.07557 2.07104 2.63733 2.07289 2.70365 2.07092 2.06998 1.92786 1.97332 1.90786 1.90936 1.90828 1.90687 1.85436 1.96633 1.91328 1.91429 1.91239 1.89483 1.85960 1.97906 1.90552 1.90723 1.90764 1.90662 1.85358 1.96678 1.90366 1.89008 1.92975 1.90408 1.86639 1.97733 1.90857 1.90871 1.90536 1.90610 1.85369 2.13533 2.08975 2.05768 2.09758 2.13171 2.05389 1.97205 1.90455 1.90437 1.91209 1.91286 1.85417 2.04794 2.09951 2.13573 2.07996 2.08987 2.11335 2.11748 2.08381 2.08189 1.93704 1.93601 1.94781 1.87735 1.88139 1.88142 2.09265 2.08982 2.10072 2.10273 2.08104 2.09941 2.11175 2.07024 2.10120 2.10578 2.09200 2.08540 2.08757 2.10335 2.09226 3.11109 -0.03459 3.11599 -1.03277 1.00328 0.98595 3.12038 -1.12676 -1.03789 1.09654 3.13259 3.12232 -1.02945 0.99095 -1.03107 1.10036 3.12075 0.99161 3.12303 -1.13975 3.10609 0.95604 -1.06917 0.97116 -1.17890 3.07908 -1.05331 3.07981 1.05461 3.13430 -1.01936 1.00370 1.00405 3.13358 -1.12654 -1.01718 1.11235 3.13541 -1.48314 1.62666 0.65231 -2.52108 2.70015 -0.47324 3.13720 1.00553 -1.01345 1.00588 -1.12579 3.13841 -1.01394 3.13757 1.11859 3.12047 -0.01787 0.01011 -3.12822 0.01563 -3.12178 3.12683 -0.01058 -0.00371 3.13799 3.13477 -0.00671 -3.13823 0.00271 0.00654 -3.13571 1.05097 -1.03500 -3.13328 -3.10478 1.09244 -1.00584 -1.07679 3.12042 1.02215 -3.13291 0.00818 0.00438 -3.13771 -0.00271 3.14137 3.13878 -0.00033 0.00300 -3.13849 -3.13849 0.00321 -0.00253 3.13957 3.13971 -0.00137 0.00251 3.14159 -3.13858 0.00050 0.00117 -3.14103 -3.14052 0.00045 -0.00146 3.14075 3.13963 -0.00136 -0.00013 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 0.00007 0.00000 0.00002 0.00001 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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0.00003 0.00000 -0.00006 0.00002 -0.00003 -0.00004 0.00003 -0.00006 0.00014 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00005 -0.00008 0.00010 -0.00004 -0.00013 0.00011 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00012 0.00015 -0.00003 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00009 0.00010 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00011 0.00009 -0.00001 -0.00003 0.00004 0.00002 -0.00008 0.00005 0.00001 -0.00005 0.00004 -0.00002 -0.00003 0.00005 -0.00083 -0.00074 -0.00038 -0.00021 -0.00026 -0.00035 -0.00018 -0.00023 -0.00033 -0.00016 -0.00021 -0.00015 -0.00014 -0.00016 -0.00014 -0.00012 -0.00014 -0.00019 -0.00017 -0.00020 0.00020 0.00028 0.00013 0.00009 0.00017 0.00002 0.00007 0.00015 0.00001 -0.00007 -0.00003 -0.00006 -0.00009 -0.00004 -0.00008 -0.00008 -0.00003 -0.00007 0.00063 0.00060 0.00053 0.00049 0.00056 0.00053 0.00011 0.00010 0.00016 0.00009 0.00008 0.00014 0.00011 0.00010 0.00016 -0.00004 0.00019 0.00000 0.00023 0.00003 -0.00006 -0.00001 -0.00010 0.00015 0.00014 -0.00007 -0.00008 -0.00013 -0.00005 0.00009 0.00018 -0.00003 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00006 0.00005 0.00004 -0.00021 -0.00001 -0.00019 0.00000 -0.00002 0.00005 -0.00004 0.00004 -0.00001 -0.00001 -0.00009 -0.00009 0.00011 -0.00009 0.00012 -0.00008 0.00011 0.00003 0.00004 -0.00004 -0.00010 -0.00002 -0.00010 -0.00002 -0.00034 0.00004 0.00010 0.00004 0.00003 0.00003 -0.00024 0.00005 0.00007 0.00007 0.00003 0.00003 0.00010 0.00013 0.00000 0.00002 0.00003 0.00003 0.00015 0.00001 0.00019 -0.00003 0.00008 0.00003 0.00003 0.00018 0.00004 -0.00008 0.00004 0.00003 0.00003 0.00003 0.00004 -0.00009 0.00005 0.00004 0.00006 0.00002 -0.00005 0.00002 0.00002 0.00018 -0.00001 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00006 -0.00008 -0.00008 0.00028 0.00009 -0.00015 -0.00002 -0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00028 0.00006 0.00004 -0.00034 -0.00010 0.00006 -0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00003 -0.00023 0.00018 0.00005 0.00005 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00005 0.00010 -0.00015 -0.00015 -0.00001 0.00016 0.00005 -0.00005 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00003 0.00002 0.00011 0.00000 -0.00010 0.00009 0.00003 -0.00012 0.00002 0.00000 -0.00003 -0.00001 -0.00011 0.00012 0.00000 -0.00011 0.00011 -0.00176 -0.00192 -0.00057 -0.00031 -0.00059 -0.00050 -0.00025 -0.00052 -0.00052 -0.00026 -0.00054 -0.00059 -0.00064 -0.00060 -0.00061 -0.00067 -0.00062 -0.00062 -0.00067 -0.00062 0.00004 0.00023 0.00011 -0.00002 0.00018 0.00006 -0.00004 0.00016 0.00004 -0.00019 -0.00018 -0.00017 -0.00012 -0.00011 -0.00010 -0.00016 -0.00015 -0.00014 0.00204 0.00207 0.00207 0.00210 0.00188 0.00192 0.00025 0.00027 0.00026 0.00029 0.00031 0.00030 0.00024 0.00026 0.00025 -0.00007 -0.00013 -0.00011 -0.00017 -0.00008 0.00008 -0.00006 0.00011 0.00008 0.00000 0.00013 0.00006 0.00007 0.00001 0.00001 -0.00005 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 -0.00007 0.00010 0.00004 -0.00007 -0.00013 -0.00004 0.00011 0.00003 0.00018 -0.00008 -0.00004 -0.00016 -0.00012 -0.00006 -0.00013 0.00000 -0.00006 0.00004 -0.00011 0.00009 -0.00006 0.00003 -0.00002 -0.00001 -0.00006 0.00004 0.00009 0.00011 0.00016 2.67167 1.86857 2.91858 2.92074 2.09776 2.09905 2.93970 2.09536 2.09344 2.92059 2.09771 2.09817 2.87002 2.09176 2.08687 2.92163 2.09828 2.09820 2.72898 2.65502 2.74594 2.71772 2.91799 2.09638 2.09605 2.70321 2.70564 2.70929 2.63976 2.06805 2.09104 2.09122 2.08952 2.63181 2.07561 2.07108 2.63739 2.07291 2.70360 2.07094 2.07000 1.92804 1.97331 1.90788 1.90936 1.90822 1.90692 1.85436 1.96627 1.91320 1.91421 1.91266 1.89492 1.85944 1.97904 1.90548 1.90727 1.90763 1.90661 1.85361 1.96706 1.90372 1.89011 1.92941 1.90398 1.86645 1.97730 1.90852 1.90872 1.90540 1.90609 1.85372 2.13510 2.08994 2.05773 2.09763 2.13171 2.05383 1.97205 1.90455 1.90436 1.91207 1.91288 1.85418 2.04799 2.09961 2.13558 2.07981 2.08987 2.11351 2.11753 2.08377 2.08189 1.93702 1.93600 1.94778 1.87736 1.88142 1.88145 2.09276 2.08981 2.10061 2.10282 2.08107 2.09929 2.11177 2.07024 2.10117 2.10578 2.09188 2.08552 2.08757 2.10324 2.09238 3.10934 -0.03651 3.11542 -1.03308 1.00269 0.98545 3.12014 -1.12728 -1.03840 1.09628 3.13205 3.12172 -1.03009 0.99036 -1.03168 1.09969 3.12013 0.99099 3.12236 -1.14038 3.10613 0.95627 -1.06906 0.97114 -1.17872 3.07914 -1.05335 3.07997 1.05465 3.13411 -1.01954 1.00354 1.00393 3.13347 -1.12664 -1.01734 1.11220 3.13527 -1.48110 1.62873 0.65438 -2.51898 2.70203 -0.47132 3.13745 1.00580 -1.01319 1.00617 -1.12548 3.13871 -1.01370 3.13783 1.11884 3.12040 -0.01800 0.01001 -3.12839 0.01555 -3.12169 3.12678 -0.01047 -0.00363 3.13799 3.13491 -0.00666 -3.13816 0.00271 0.00655 -3.13576 1.05090 -1.03508 -3.13335 -3.10486 1.09235 -1.00592 -1.07686 3.12035 1.02208 -3.13281 0.00823 0.00431 -3.13784 -0.00275 3.14148 3.13881 -0.00015 0.00292 -3.13853 -3.13864 0.00309 -0.00260 3.13944 3.13972 -0.00143 0.00255 3.14148 -3.13849 0.00044 0.00121 -3.14106 -3.14053 0.00039 -0.00142 3.14084 3.13973 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000015 0.006021 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425788e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 10 40 3 4 19 20 5 21 22 6 23 24 7 25 26 9 27 28 8 10 11 12 13 29 30 14 15 16 17 31 32 33 34 15 35 36 18 37 18 38 39 1.414 0.9888 1.5444 1.5456 1.1101 1.1108 1.5558 1.1088 1.1078 1.5455 1.11 1.1103 1.5187 1.1068 1.1043 1.546 1.1103 1.1103 1.444 1.405 1.453 1.4382 1.5441 1.1093 1.1092 1.4304 1.4317 1.4337 1.3969 1.0943 1.1065 1.1066 1.1057 1.3927 1.0983 1.0959 1.3956 1.0969 1.4307 1.0959 1.0954 -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 = 0.0001|-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 = 0.0001|-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 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 10 3 3 3 4 4 19 2 2 2 5 5 21 2 2 2 6 6 23 3 3 3 7 7 25 4 4 4 9 9 27 5 5 8 7 7 11 6 6 6 13 13 29 1 1 7 8 8 15 8 8 17 9 9 9 32 32 33 10 10 15 11 11 14 11 11 18 12 12 18 16 16 17 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 40 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 8 10 10 11 12 12 13 29 30 29 30 30 7 14 14 15 16 16 17 31 31 32 33 34 33 34 34 15 35 35 14 36 36 18 37 37 18 38 38 17 39 39 110.4582 113.0627 109.3124 109.3984 109.3366 109.2557 106.247 112.6624 109.6229 109.6805 109.5716 108.5657 106.5471 113.392 109.1782 109.2765 109.2996 109.2412 106.202 112.6881 109.0717 108.2935 110.5664 109.0957 106.9365 113.2926 109.3528 109.3611 109.169 109.2117 106.2087 122.3455 119.734 117.8965 120.1825 122.138 117.6793 112.9904 109.1226 109.1121 109.5548 109.599 106.2359 117.3382 120.2933 122.368 119.1728 119.7409 121.0863 121.3228 119.3937 119.2834 110.9843 110.9253 111.6015 107.564 107.7958 107.7975 119.9 119.7378 120.3621 120.4773 119.235 120.2875 120.9942 118.6161 120.3897 120.6525 119.8626 119.4848 119.6091 120.5131 119.8778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 4 4 4 19 19 19 20 20 20 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 10 10 5 5 8 8 7 7 12 12 7 7 11 11 6 6 6 29 29 29 30 30 30 1 1 7 7 8 8 16 16 8 8 15 15 8 8 31 31 10 10 35 35 11 11 37 37 12 12 38 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 10 10 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 7 14 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 9 27 28 9 27 28 9 27 28 8 10 8 10 8 10 13 29 30 13 29 30 13 29 30 11 12 11 12 1 14 1 14 15 16 15 16 17 31 17 31 32 33 34 32 33 34 32 33 34 15 35 15 35 14 36 14 36 18 37 18 37 18 38 18 38 11 36 11 36 17 39 17 39 16 39 16 178.2525 -1.9819 178.5331 -59.1731 57.4836 56.4909 178.7848 -64.5586 -59.4665 62.8274 179.4841 178.8955 -58.9829 56.7774 -59.0758 63.0457 178.806 56.8151 178.9366 -65.3031 177.966 54.7768 -61.259 55.6433 -67.5459 176.4183 -60.3504 176.4603 60.4246 179.5819 -58.4051 57.508 57.5279 179.5409 -64.546 -58.2803 63.7327 179.6458 -84.9776 93.2006 37.3747 -144.4471 154.7073 -27.1145 179.7484 57.6125 -58.0667 57.6329 -64.503 179.8178 -58.0944 179.7697 64.0906 178.7896 -1.0239 0.5795 -179.234 0.8958 -178.8646 179.1544 -0.606 -0.2124 179.7936 179.6093 -0.3847 -179.8073 0.1551 0.3747 -179.6629 60.2161 -59.3011 -179.5235 -177.8906 62.5922 -57.6302 -61.6956 178.7871 58.5647 -179.5025 0.4689 0.251 -179.7777 -0.1553 179.9873 179.8387 -0.0188 0.1719 -179.8222 -179.822 0.1839 -0.1451 179.8842 179.8924 -0.0783 0.1438 179.9998 -179.8273 0.0287 0.0672 -179.968 -179.9388 0.026 -0.0835 179.9514 179.8873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503302 0.000000 3.467494 1.531806 0.000000 5.553966 1.530190 2.526997 0.000000 2.805351 2.556015 1.532926 3.906478 0.000000 6.755918 2.526241 3.887266 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0.15827 0.21277 1.17436 0.81411 0.75311 0.51583 0.90621 0.93453 0.79220 0.07571 0.08139 0.20419 0.51914 0.27585 0.51971 0.28526 0.51961 0.26572 0.51808 0.25469 0.51924 0.27963 0.51926 0.28291 0.52019 0.26189 0.51523 0.23858 0.51922 0.28587 0.51914 0.28537 0.51967 0.27900 0.51971 0.27918 0.52176 0.23246 0.51579 0.27246 0.51584 0.27278 0.51646 0.26680 0.51941 0.26475 0.51968 0.24030 0.52080 0.23689 0.52123 0.24817 0.52099 0.24770 0.49309 0.14905 -0.7685 1.2005 0.6526 1.5677 -105.1993 -93.9588 -112.6544 -4.8067 -4.3569 4.0320 -1.2618 9.9787 -8.7169 -4.8067 -4.3569 4.0320 -147.2967 43.2470 -2.9898 -63.2133 11.9701 28.4359 -18.5790 3.3859 6.6165 -3.5681 -9142.3028 -1306.0345 -373.4026 79.3940 -94.5259 -34.1157 45.1374 8.6854 -5.1402 -1671.0980 -1593.5648 -349.2021 -0.4338 -23.1542 -1.3214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629533 0.000000 3.533522 1.544395 0.000000 5.702740 1.545567 2.577609 0.000000 2.808329 2.580124 1.555751 3.965290 0.000000 6.949969 2.583392 3.962576 1.545469 5.163502 0.000000 2.407881 3.933771 2.559191 5.136690 1.518696 6.481667 0.000000 3.723534 4.773815 3.406170 5.867086 2.595832 7.227967 1.444036 0.000000 8.124018 3.966452 5.159893 2.582320 6.510951 1.546047 7.718935 8.399908 0.000000 1.413968 4.782390 3.416398 5.893598 2.529213 7.259635 1.404970 2.440831 8.437803 0.000000 4.245872 6.130841 4.681077 7.135699 3.920292 8.557385 2.511205 1.452989 9.655831 2.831949 0.000000 4.929668 4.704862 3.604354 5.731389 3.022410 6.968145 2.522518 1.438171 8.122742 3.776950 2.474043 0.000000 9.401295 5.160071 6.502794 3.961060 7.740167 2.576681 9.043379 9.743542 1.544093 9.785258 11.049851 9.393028 0.000000 2.466927 6.122275 4.676055 7.142717 3.864465 8.567758 2.484289 2.847208 9.673011 1.430384 2.452006 4.284156 11.069713 0.000000 3.734963 6.684267 5.183593 7.677149 4.394656 9.135346 2.876885 2.487794 10.215678 2.443736 1.431738 3.783586 11.637991 1.392738 0.000000 5.679488 7.140443 5.752771 8.064441 5.092493 9.460182 3.816962 2.496725 10.499630 4.265606 1.433735 2.832454 11.884385 3.765780 2.495043 0.000000 6.173543 5.950242 4.901005 6.844697 4.419253 8.045638 3.799602 2.471508 9.105452 4.911854 2.840846 1.396879 10.359490 5.117023 4.272557 2.442902 0.000000 6.497790 7.074095 5.851385 7.948240 5.298857 9.245457 4.317876 2.873949 10.263344 5.117373 2.462543 2.456834 11.582909 4.914490 3.772275 1.395616 1.430713 0.000000 4.409359 1.110071 2.179765 2.181106 2.793347 2.822473 4.221433 5.286325 4.259805 4.858950 6.619595 5.396251 5.288375 6.265690 7.011210 7.746353 6.715461 7.795720 0.000000 5.288249 1.110755 2.181388 2.180565 2.818566 2.803798 4.217931 4.847806 4.251352 5.275721 6.277739 4.487554 5.269701 6.599771 7.014553 7.154971 5.646371 6.900845 1.776508 0.000000 4.246159 2.182823 1.108788 2.819997 2.192137 4.254693 2.778037 3.151636 5.288601 3.802649 4.376438 3.079030 6.687255 4.858147 5.087054 5.245916 4.215939 5.190430 3.097107 2.532462 0.000000 3.097560 2.182803 1.107765 2.807252 2.178289 4.257881 2.798477 3.802568 5.280884 3.213060 4.862818 4.305876 6.690262 4.403747 5.091118 6.034507 5.573814 6.338124 2.542822 3.098181 1.776567 0.000000 5.442161 2.179031 2.812355 1.110044 4.250716 2.180520 5.267552 6.118505 2.808143 5.783402 7.270736 6.211164 4.249757 6.975735 7.627382 8.285080 7.358803 8.331620 2.527671 3.095135 3.159092 2.586019 0.000000 6.159974 2.180489 2.796686 1.110290 4.256496 2.179946 5.246647 5.723279 2.813210 6.118119 6.937138 5.422703 4.250120 7.254359 7.605675 7.710684 6.379591 7.478935 3.096369 2.543775 2.582422 3.111724 1.775590 0.000000 3.777793 2.778154 2.184208 4.236886 1.106840 5.250153 2.170840 2.781347 6.669502 3.376697 4.197454 2.736049 7.788181 4.603276 4.920112 5.173217 4.067487 5.131607 3.065188 2.559754 2.567041 3.089223 4.769115 4.455906 0.000000 2.379508 2.816128 2.172196 4.241488 1.104324 5.288021 2.150187 3.451897 6.683590 2.636450 4.638462 4.036615 7.824812 4.052254 4.852824 5.909329 5.426284 6.239080 2.575270 3.175697 3.089915 2.490108 4.408144 4.777624 1.776731 0.000000 7.408073 2.817538 4.250139 2.181432 5.288268 1.110343 6.655979 7.271275 2.179556 7.592939 8.656056 6.815696 2.800551 8.912366 9.374047 9.461576 7.813378 9.102661 3.158081 2.580673 4.437015 4.790609 3.096744 2.533689 5.140070 5.494111 0.000000 6.818385 2.810647 4.257095 2.181513 5.277709 1.110306 6.668064 7.582639 2.180082 7.321964 8.922771 7.454610 2.804836 8.683976 9.388967 9.932853 8.628425 9.812834 2.593818 3.118065 4.794124 4.465447 2.540069 3.096476 5.406679 5.168734 1.775920 0.000000 8.446204 4.251585 5.268861 2.805885 6.689621 2.178207 7.789129 8.297357 1.109337 8.591589 9.506709 7.906650 2.182088 9.750842 10.157732 10.227717 8.760415 9.902779 4.790726 4.448469 5.162142 5.443111 3.123572 2.579825 6.809710 7.033200 2.534443 3.093617 0.000000 7.938280 4.249373 5.278196 2.809209 6.684341 2.177944 7.803289 8.575337 1.109166 8.357419 9.754468 8.466750 2.182532 9.547289 10.176221 10.669362 9.497607 10.562913 4.440870 4.781384 5.476095 5.163987 2.578105 3.137962 7.015318 6.784845 3.093014 2.532002 1.774521 0.000000 5.073329 3.923088 3.102293 4.980570 2.656103 6.093491 2.756643 2.193367 7.298103 4.147809 3.470172 1.094347 8.493129 4.941946 4.673894 3.926645 2.155065 3.443771 4.650799 3.536490 2.620716 4.008513 5.602729 4.706057 2.101597 3.681282 5.845704 6.584653 7.113099 7.734402 0.000000 9.345694 5.321884 6.728070 4.287593 7.861931 2.846956 9.221163 10.051860 2.198252 9.873435 11.376243 9.801569 1.106515 11.200402 11.878538 12.304129 10.858904 12.080470 5.216286 5.489566 7.081773 6.862631 4.477284 4.817877 7.941317 7.790690 3.167211 2.622644 3.108435 2.546109 8.895156 0.000000 9.775691 5.314666 6.713170 4.279281 7.857238 2.838950 9.200945 9.806581 2.197574 10.066032 11.156215 9.311012 1.106607 11.368544 11.855894 11.914191 10.208973 11.497377 5.509005 5.189691 6.834006 7.070265 4.810172 4.468010 7.748796 7.999393 2.609058 3.161610 2.550561 3.108413 8.348485 1.785491 0.000000 10.248740 6.100444 7.357384 4.781459 8.671436 3.540735 9.914894 10.579914 2.205425 10.626247 11.842038 10.227505 1.105705 11.866955 12.417987 12.643053 11.143361 12.334901 6.277038 6.260988 7.467635 7.466949 4.939259 4.938813 8.764038 8.789250 3.815957 3.823247 2.528389 2.534865 9.361420 1.787404 1.787498 0.000000 2.701701 6.874949 5.477629 7.842648 4.722520 9.251633 3.466935 3.945357 10.316843 2.193384 3.451111 5.382480 11.709672 1.098342 2.166217 4.658288 6.190479 5.893763 6.906677 7.444134 5.752422 5.046725 7.554477 8.025812 5.530855 4.725437 9.680167 9.290239 10.451271 10.096146 6.023125 11.779542 12.080549 12.485212 0.000000 4.626797 7.756605 6.242629 8.700878 5.490509 10.178791 3.972830 3.479611 11.215601 3.442053 2.187157 4.658482 12.659232 2.163431 1.095946 2.720847 4.905784 4.111706 8.090222 8.095009 6.095824 6.096836 8.610238 8.588645 5.998875 5.925481 10.432417 10.447919 11.124194 11.143660 5.623956 12.916198 12.892998 13.411846 2.500640 0.000000 6.288440 8.149503 6.718332 9.041876 6.057619 10.469254 4.690901 3.482866 11.473409 4.893887 2.182956 3.929345 12.884980 4.098538 2.711150 1.096926 3.443600 2.167921 8.729509 8.215500 6.227430 6.897519 9.193605 8.681340 6.204859 6.809516 10.510676 10.935547 11.188395 11.592879 5.023564 13.306098 12.946797 13.619709 4.805910 2.474708 0.000000 7.087612 6.242272 5.404923 7.048894 5.050902 8.116818 4.682765 3.461918 9.130074 5.890094 3.936707 2.162564 10.299093 6.188609 5.368427 3.430888 1.095883 2.188906 7.071536 5.777508 4.648513 6.189518 7.684771 6.498268 4.528563 6.073993 7.753894 8.769202 8.712303 9.629620 2.477825 10.860322 10.043398 11.065075 7.269403 5.983638 4.344346 0.000000 7.577330 8.042714 6.867525 8.853080 6.365457 10.116710 5.413222 3.969254 11.080743 6.187466 3.457927 3.443438 12.379997 5.890113 4.660485 2.167950 2.192761 1.095387 8.805843 7.813036 6.141394 7.368489 9.266868 8.307281 6.140228 7.316637 9.922884 10.736948 10.648539 11.414500 4.338788 12.930615 12.249137 13.100373 6.818984 4.815589 2.506696 2.515771 0.000000 0.988785 5.545029 4.460944 6.534228 3.793465 7.773126 3.241956 4.427452 8.885979 1.988555 4.686794 5.729724 10.163521 2.500496 3.885570 6.101907 6.898956 7.065363 5.271740 6.250038 5.139613 3.903291 6.165332 7.003396 4.747603 3.330635 8.293860 7.595466 9.230885 8.613318 5.972588 10.068005 10.597090 10.978777 2.307455 4.603930 6.567339 7.864694 8.117275 0.000000 0.7204175 0.1515759 0.1305206 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9800 LenP2D= 31102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.25D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.826301496657 -734.961300784345 -0.134999287688 -735.208643340089 -0.247342555744 -735.212129904242 -0.003486564153 -735.227441044480 -0.015311140238 -735.228328443213 -0.000887398732 -735.228407756575 -0.000079313362 -735.228420073475 -0.000012316900 -735.228344677869 0.000075395606 -735.228344844036 -0.000000166167 -735.228344972632 -0.000000128596 -735.228345140213 -0.000000167581 -735.228345161924 -0.000000021711 -735.228345162691 -0.000000000767 -735.228345162858 -0.000000000167 -735.228345162862 -0.000000000004 -735.228345163 16 7.325038412844e+02 -4.154333808215e+03 1.464063860859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02351507e-01 4.72313858e-01 2.56739938e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 1 1 1 1 0.029842099 0.011559329 -0.010863039 -0.005989238 -0.000717809 0.008125322 0.000366559 -0.000784402 -0.001714424 0.000885521 0.000729908 -0.010920465 0.001269142 0.008047562 -0.009629529 -0.002155976 -0.000917514 0.010897271 0.034004266 0.014918050 -0.015203011 0.004501922 0.002192490 -0.001511113 0.002166887 0.000962494 -0.005548201 -0.008064229 -0.021013160 0.001398590 -0.012547931 -0.001576215 0.005329463 0.002135357 -0.028183459 -0.003246129 0.005983305 -0.001514297 0.003283364 -0.030284069 -0.005486130 0.012486567 -0.002909691 0.022462014 0.004423954 -0.011701541 -0.018605224 0.002349323 0.020919249 -0.000963842 -0.009025818 -0.024446417 0.003779345 0.010806834 0.001682349 0.006397893 -0.004521110 0.000807639 -0.005561673 -0.006233954 -0.001571438 -0.006450692 0.004223657 -0.001302368 0.005287327 0.003837036 -0.000125561 0.005259626 0.005661926 -0.001877622 -0.006209645 0.004489190 -0.000553219 -0.009463272 -0.001004413 0.001544867 0.007613449 0.001404002 0.000102830 -0.005274355 -0.005883965 0.002274669 0.006310762 -0.004344892 -0.003251121 -0.005924877 0.004410158 -0.001760716 0.005072197 0.006082933 0.005874977 0.004472867 -0.002291956 0.002587933 0.005755793 -0.003829048 0.001076472 -0.004863698 -0.005584912 0.007583901 -0.001661247 0.003285264 -0.002002256 0.008163416 0.001902426 -0.005186348 -0.001304698 0.002035258 -0.004903296 0.003267103 0.002542694 0.002289586 -0.005756970 -0.001817596 -0.004487321 -0.004787177 0.001205881 -0.002779171 0.014768734 0.002992463 0.034004266 0.009008335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.244446289478 -735.244465856359 -0.000019566881 -735.244464916706 0.000000939652 -735.244466124193 -0.000001207487 -735.244466126992 -0.000000002798 -735.244466131612 -0.000000004620 -735.244466131898 -0.000000000286 -735.244466131933 -0.000000000035 -735.244466131924 0.000000000009 -735.244466132 9 7.312775757284e+02 -4.115653564767e+03 1.445471769112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792027 -9.963398 -9.914201 -9.911955 -9.911342 -9.908225 -9.907699 -9.902894 -9.902785 -9.901219 -9.899677 -9.886868 -9.883160 -9.882042 -9.881095 -9.880465 -9.880381 -9.875307 -0.968364 -0.791715 -0.743298 -0.725967 -0.712403 -0.687417 -0.667113 -0.661054 -0.639617 -0.598740 -0.566439 -0.559913 -0.546714 -0.516432 -0.506481 -0.503833 -0.495991 -0.456700 -0.447461 -0.420055 -0.416247 -0.398072 -0.391388 -0.381353 -0.377441 -0.373036 -0.369150 -0.363052 -0.352661 -0.350659 -0.343480 -0.324030 -0.322123 -0.318612 -0.315267 -0.307726 -0.301213 -0.288811 -0.284803 -0.282367 -0.272517 -0.270247 -0.269331 -0.266639 -0.259469 -0.238883 -0.209105 -0.179072 -0.065784 -0.033403 -0.004708 0.031092 0.054563 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1.072273 1.088714 1.107558 1.122118 1.129627 1.142674 1.149291 1.165949 1.168746 1.174349 1.184472 1.194262 1.216407 1.226753 1.239940 1.268839 1.306008 1.329148 1.366191 1.407259 1.464910 1.485449 1.554905 1.733974 22.305796 22.476666 22.512338 22.573919 22.578522 22.582951 22.611033 22.623620 22.656152 22.677107 22.683527 22.692011 22.698080 22.707282 22.742378 22.772955 22.808922 41.524474 29.116998 15.955681 15.953629 15.954156 15.953276 15.954239 15.953950 15.955500 15.954177 15.955907 15.954159 15.956559 15.958943 15.957990 15.958120 15.958844 15.957542 15.957738 2.573524 1.500480 1.552647 1.380032 1.419673 1.440165 1.686293 1.562780 1.517186 1.473531 1.506101 1.647525 1.405842 1.426674 1.159182 1.306889 1.624841 1.243115 1.291058 0.964853 1.264022 1.023972 1.295843 1.172961 1.078969 1.381685 1.298949 1.090240 1.222775 1.149967 1.304737 1.222933 1.405261 1.214879 1.248882 1.728133 1.469832 1.264706 1.202717 1.411930 1.184593 1.095632 1.292675 1.008022 1.487930 1.251282 1.340378 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2.602978 2.989615 2.969097 2.922664 2.932495 2.912124 2.546778 2.575613 2.621117 2.877031 2.764027 2.589712 2.773302 2.591252 2.663202 2.550992 2.576198 2.555438 2.754441 3.016857 2.846183 2.842005 2.715635 2.900623 2.768419 2.849676 2.860385 2.854549 2.876368 5.084851 57.408717 57.406868 57.416823 57.401507 57.409619 57.406203 57.413759 57.408132 57.395646 57.389383 57.396766 57.387581 57.373193 57.398463 57.396170 57.390478 57.381311 105.845081 7.312775757284D+02 PT1985.500S Fri Sep 1 14:43:50 2017 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 O 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 H H H H -0.411976 -0.382495 -0.405273 -0.390296 -0.585151 -0.365801 0.232696 0.235588 -0.370595 0.149297 0.458475 -0.401688 -0.704101 -0.472710 -0.486074 -0.466432 -0.283268 -0.251654 0.205013 0.195024 0.214673 0.227229 0.201134 0.197830 0.217921 0.246191 0.194902 0.195490 0.201336 0.201111 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-0.02068 0.03954 0.02349 -0.03211 -0.00315 0.00827 -0.04533 -0.02477 0.02899 -0.00675 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85945 0.94729 0.89956 1.18236 0.97878 1.29261 0.42916 0.20647 0.51124 1.17431 0.81422 0.72369 0.61930 0.86130 0.91267 0.87792 0.05228 0.19401 0.13717 1.17432 0.81418 0.72479 0.62707 0.85113 0.92060 0.87618 0.05337 0.21991 0.13493 1.17431 0.81421 0.72382 0.61905 0.86101 0.91293 0.87722 0.05263 0.19906 0.14227 1.17423 0.81415 0.71801 0.69953 0.85246 0.94438 0.88535 0.07332 0.24385 0.15850 1.17432 0.81424 0.72504 0.61114 0.86086 0.91180 0.87628 0.05009 0.19450 0.13535 1.17433 0.81384 0.74817 0.41092 0.89034 0.89735 0.81018 -0.08272 -0.07211 0.16008 1.17436 0.81374 0.75053 0.49957 0.88742 0.91690 0.79708 -0.14402 -0.05174 0.13910 1.17431 0.81428 0.72455 0.60670 0.85501 0.91425 0.87931 0.04778 0.19383 0.14627 1.17444 0.81385 0.76842 0.38047 0.86021 0.83196 0.83917 0.05041 -0.00818 0.17924 1.17433 0.81382 0.75270 0.44305 0.89096 0.91886 0.80383 -0.26118 -0.07197 0.10655 1.17436 0.81398 0.75094 0.55605 0.91461 0.91040 0.79286 0.19453 0.04568 0.24571 1.17427 0.81436 0.72500 0.68403 0.87737 0.91477 0.90615 0.15731 0.23211 0.21150 1.17433 0.81408 0.74348 0.54652 0.88442 0.93274 0.81693 0.08705 0.18317 0.23716 1.17437 0.81399 0.75113 0.56427 0.90933 0.91287 0.79303 0.19321 0.12126 0.23141 1.17438 0.81399 0.75203 0.56105 0.90389 0.91922 0.78867 0.18800 0.10172 0.24407 1.17441 0.81410 0.75346 0.53503 0.88656 0.93675 0.78107 0.02661 0.14582 0.21239 1.17440 0.81415 0.75243 0.53408 0.89094 0.93110 0.78733 0.07625 0.08382 0.20599 0.51366 0.28994 0.51390 0.29908 0.51468 0.27223 0.51350 0.26475 0.51363 0.29394 0.51365 0.29607 0.51471 0.27951 0.51115 0.23869 0.51362 0.29920 0.51356 0.29806 0.51419 0.29104 0.51424 0.29043 0.51786 0.24275 0.51099 0.27927 0.51096 0.27968 0.51144 0.27384 0.51369 0.27283 0.51569 0.24680 0.51656 0.24491 0.51652 0.25937 0.51625 0.25691 0.48535 0.15944 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 O 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 H H H H -0.439218 -0.366873 -0.396472 -0.376508 -0.563792 -0.353607 0.249625 0.217074 -0.356303 0.110011 0.429046 -0.399130 -0.696877 -0.419885 -0.464861 -0.447014 -0.266201 -0.250494 0.196402 0.187017 0.213093 0.221750 0.192433 0.190284 0.205777 0.250159 0.187179 0.188382 0.194767 0.195331 0.239392 0.209749 0.209363 0.214714 0.213480 0.237511 0.238539 0.224119 0.226832 0.355204 0.00000 -3.18245138e-01 4.34269020e-01 2.54788395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8089 1.1038 0.6476 1.5140 -103.9066 -94.1533 -113.3330 -4.7973 -5.0883 3.8238 -0.1089 9.6443 -9.5354 -4.7973 -5.0883 3.8238 -139.4655 43.6402 -2.1523 -65.6815 12.3291 31.0790 -17.1639 2.8388 6.5802 -3.9539 -9260.9177 -1356.3729 -389.8194 109.2419 -113.8301 -6.5666 50.8694 10.0420 2.1512 -1716.2235 -1637.6085 -366.5577 -0.7686 -26.0819 11.3352 0 -735.2444661 4.447E-9 3.37E-5 -0.0809989,7.1703137,-7.0893149,-3.5666898,-3.7830406,2.8428877 C01 [X(C17H22O1)] -0.3182451 0.434269 0.2547884 @ -0.000066738 -0.000136847 0.000027447 0.000009356 -0.000007410 -0.000000740 -0.000070359 0.000008930 -0.000057581 -0.000007930 0.000001289 -0.000001931 0.000094694 -0.000003999 0.000032846 0.000013241 0.000000820 0.000006600 0.000004848 0.000054322 -0.000035483 0.000063555 -0.000029067 -0.000029418 -0.000007424 0.000013450 -0.000003550 0.000119746 0.000128277 -0.000050552 -0.000116178 -0.000054401 0.000050155 -0.000026768 -0.000023383 0.000019567 0.000012803 0.000003538 -0.000000991 -0.000081686 -0.000059498 0.000027442 0.000052709 0.000051938 -0.000028346 0.000031106 0.000015304 -0.000007832 -0.000024284 0.000000161 0.000024545 0.000026084 -0.000019158 -0.000008148 0.000004195 0.000008244 -0.000010140 0.000001550 -0.000009060 -0.000009041 0.000009574 -0.000011260 0.000020696 0.000004051 0.000008079 0.000013700 -0.000000283 0.000017907 0.000003940 -0.000000692 -0.000002202 0.000012213 -0.000023584 -0.000033559 -0.000008287 -0.000006989 0.000006188 0.000006530 -0.000005544 -0.000009448 -0.000005926 0.000004325 0.000008589 -0.000010640 -0.000001674 -0.000002140 0.000011684 -0.000003403 0.000016904 0.000009969 0.000013810 0.000003698 0.000003220 -0.000000789 0.000013743 -0.000007923 -0.000001494 -0.000005370 -0.000001992 0.000004864 0.000007482 0.000014524 -0.000004587 0.000014019 -0.000008780 -0.000011227 0.000004714 0.000003158 -0.000005211 0.000005049 0.000007485 0.000016470 -0.000007385 0.000003639 -0.000008816 -0.000001665 0.000018797 -0.000011319 0.000023207 -0.000030856 220.1812999999999 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000160195 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18417.inp" -scrdir="/scratch/" chk=000160195-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000160195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000037 0.043856 0.012998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.6597767415 224 520 224 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1812999999999 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629533 0.000000 3.533522 1.544395 0.000000 5.702740 1.545567 2.577608 0.000000 2.808329 2.580123 1.555751 3.965290 0.000000 6.949969 2.583393 3.962576 1.545470 5.163502 0.000000 2.407881 3.933771 2.559191 5.136690 1.518696 6.481667 0.000000 3.723533 4.773815 3.406170 5.867085 2.595832 7.227967 1.444036 0.000000 8.124018 3.966452 5.159893 2.582320 6.510951 1.546047 7.718935 8.399908 0.000000 1.413968 4.782391 3.416399 5.893599 2.529214 7.259635 1.404971 2.440831 8.437803 0.000000 4.245872 6.130841 4.681078 7.135700 3.920292 8.557385 2.511205 1.452990 9.655831 2.831950 0.000000 4.929667 4.704862 3.604354 5.731388 3.022410 6.968145 2.522517 1.438171 8.122742 3.776950 2.474043 0.000000 9.401295 5.160071 6.502793 3.961060 7.740167 2.576681 9.043379 9.743541 1.544092 9.785259 11.049851 9.393027 0.000000 2.466926 6.122276 4.676056 7.142717 3.864465 8.567758 2.484289 2.847207 9.673011 1.430383 2.452006 4.284156 11.069713 0.000000 3.734962 6.684267 5.183593 7.677149 4.394656 9.135346 2.876885 2.487794 10.215678 2.443735 1.431738 3.783586 11.637990 1.392738 0.000000 5.679487 7.140442 5.752771 8.064440 5.092493 9.460182 3.816961 2.496725 10.499630 4.265606 1.433735 2.832454 11.884384 3.765780 2.495043 0.000000 6.173542 5.950241 4.901006 6.844696 4.419253 8.045638 3.799602 2.471508 9.105452 4.911854 2.840846 1.396879 10.359490 5.117023 4.272557 2.442901 0.000000 6.497790 7.074095 5.851385 7.948239 5.298857 9.245457 4.317876 2.873950 10.263344 5.117373 2.462543 2.456834 11.582909 4.914490 3.772275 1.395617 1.430712 0.000000 4.409359 1.110071 2.179765 2.181106 2.793346 2.822473 4.221432 5.286324 4.259805 4.858950 6.619595 5.396250 5.288375 6.265690 7.011209 7.746352 6.715460 7.795719 0.000000 5.288249 1.110755 2.181389 2.180565 2.818566 2.803798 4.217932 4.847806 4.251352 5.275722 6.277740 4.487554 5.269700 6.599771 7.014553 7.154971 5.646372 6.900845 1.776507 0.000000 4.246158 2.182822 1.108788 2.819997 2.192137 4.254693 2.778037 3.151636 5.288601 3.802650 4.376439 3.079031 6.687254 4.858147 5.087055 5.245916 4.215939 5.190431 3.097106 2.532463 0.000000 3.097560 2.182803 1.107765 2.807251 2.178289 4.257881 2.798478 3.802568 5.280884 3.213061 4.862818 4.305877 6.690261 4.403748 5.091118 6.034507 5.573814 6.338124 2.542821 3.098181 1.776567 0.000000 5.442161 2.179032 2.812355 1.110044 4.250716 2.180521 5.267552 6.118504 2.808144 5.783402 7.270736 6.211164 4.249758 6.975734 7.627381 8.285079 7.358802 8.331619 2.527671 3.095135 3.159091 2.586018 0.000000 6.159973 2.180489 2.796686 1.110290 4.256495 2.179947 5.246646 5.723279 2.813211 6.118119 6.937138 5.422703 4.250120 7.254358 7.605675 7.710683 6.379591 7.478935 3.096369 2.543775 2.582421 3.111723 1.775591 0.000000 3.777794 2.778154 2.184208 4.236886 1.106841 5.250153 2.170840 2.781347 6.669502 3.376698 4.197454 2.736048 7.788180 4.603276 4.920112 5.173217 4.067486 5.131606 3.065188 2.559754 2.567041 3.089224 4.769115 4.455905 0.000000 2.379508 2.816128 2.172196 4.241487 1.104324 5.288021 2.150187 3.451896 6.683589 2.636450 4.638462 4.036615 7.824812 4.052254 4.852824 5.909329 5.426284 6.239080 2.575270 3.175697 3.089914 2.490108 4.408143 4.777623 1.776731 0.000000 7.408073 2.817538 4.250139 2.181432 5.288267 1.110343 6.655979 7.271275 2.179556 7.592940 8.656056 6.815696 2.800551 8.912366 9.374047 9.461576 7.813378 9.102660 3.158081 2.580673 4.437015 4.790609 3.096745 2.533689 5.140070 5.494111 0.000000 6.818385 2.810647 4.257095 2.181514 5.277709 1.110306 6.668064 7.582639 2.180082 7.321965 8.922772 7.454610 2.804836 8.683976 9.388967 9.932853 8.628425 9.812834 2.593819 3.118065 4.794124 4.465447 2.540069 3.096477 5.406679 5.168733 1.775920 0.000000 8.446203 4.251585 5.268860 2.805885 6.689620 2.178208 7.789129 8.297356 1.109338 8.591590 9.506709 7.906650 2.182088 9.750842 10.157732 10.227717 8.760415 9.902778 4.790726 4.448468 5.162142 5.443111 3.123572 2.579825 6.809710 7.033199 2.534443 3.093618 0.000000 7.938280 4.249373 5.278196 2.809209 6.684341 2.177944 7.803290 8.575337 1.109166 8.357420 9.754468 8.466750 2.182531 9.547290 10.176221 10.669362 9.497607 10.562914 4.440870 4.781383 5.476095 5.163987 2.578106 3.137963 7.015318 6.784845 3.093014 2.532002 1.774521 0.000000 5.073328 3.923088 3.102293 4.980569 2.656102 6.093491 2.756643 2.193367 7.298103 4.147809 3.470172 1.094347 8.493128 4.941946 4.673894 3.926645 2.155064 3.443771 4.650799 3.536491 2.620717 4.008513 5.602728 4.706056 2.101597 3.681282 5.845704 6.584653 7.113098 7.734402 0.000000 9.345693 5.321884 6.728069 4.287593 7.861931 2.846955 9.221163 10.051859 2.198252 9.873435 11.376243 9.801569 1.106516 11.200402 11.878537 12.304129 10.858904 12.080470 5.216286 5.489565 7.081772 6.862630 4.477284 4.817877 7.941316 7.790689 3.167210 2.622643 3.108436 2.546108 8.895156 0.000000 9.775691 5.314666 6.713170 4.279282 7.857238 2.838950 9.200945 9.806581 2.197574 10.066033 11.156216 9.311012 1.106607 11.368544 11.855894 11.914191 10.208973 11.497378 5.509005 5.189691 6.834006 7.070264 4.810173 4.468010 7.748796 7.999393 2.609058 3.161611 2.550561 3.108413 8.348486 1.785491 0.000000 10.248740 6.100445 7.357385 4.781460 8.671436 3.540735 9.914895 10.579914 2.205425 10.626248 11.842038 10.227505 1.105706 11.866956 12.417987 12.643053 11.143361 12.334901 6.277039 6.260988 7.467635 7.466949 4.939260 4.938813 8.764038 8.789250 3.815957 3.823248 2.528390 2.534865 9.361420 1.787405 1.787498 0.000000 2.701700 6.874948 5.477628 7.842647 4.722519 9.251632 3.466934 3.945357 10.316843 2.193384 3.451111 5.382480 11.709672 1.098342 2.166217 4.658288 6.190478 5.893764 6.906676 7.444134 5.752422 5.046725 7.554476 8.025812 5.530856 4.725437 9.680167 9.290239 10.451270 10.096146 6.023125 11.779541 12.080549 12.485212 0.000000 4.626797 7.756605 6.242629 8.700878 5.490509 10.178791 3.972830 3.479611 11.215601 3.442053 2.187156 4.658481 12.659232 2.163431 1.095946 2.720847 4.905784 4.111706 8.090221 8.095009 6.095824 6.096836 8.610238 8.588645 5.998875 5.925480 10.432417 10.447919 11.124193 11.143661 5.623955 12.916197 12.892998 13.411846 2.500641 0.000000 6.288439 8.149502 6.718332 9.041875 6.057619 10.469254 4.690901 3.482866 11.473409 4.893887 2.182956 3.929345 12.884980 4.098537 2.711150 1.096926 3.443600 2.167921 8.729508 8.215501 6.227430 6.897519 9.193604 8.681340 6.204859 6.809516 10.510675 10.935547 11.188395 11.592879 5.023564 13.306097 12.946798 13.619709 4.805910 2.474708 0.000000 7.087611 6.242272 5.404924 7.048894 5.050902 8.116818 4.682765 3.461918 9.130074 5.890095 3.936707 2.162565 10.299092 6.188609 5.368427 3.430888 1.095883 2.188906 7.071535 5.777508 4.648513 6.189518 7.684771 6.498267 4.528563 6.073994 7.753894 8.769202 8.712302 9.629620 2.477825 10.860321 10.043399 11.065075 7.269403 5.983638 4.344346 0.000000 7.577330 8.042714 6.867526 8.853080 6.365458 10.116711 5.413222 3.969254 11.080743 6.187467 3.457927 3.443438 12.379997 5.890113 4.660485 2.167950 2.192762 1.095387 8.805843 7.813037 6.141395 7.368489 9.266868 8.307281 6.140228 7.316637 9.922885 10.736949 10.648539 11.414501 4.338789 12.930615 12.249138 13.100374 6.818984 4.815589 2.506696 2.515772 0.000000 0.988785 5.545030 4.460944 6.534228 3.793465 7.773126 3.241957 4.427452 8.885979 1.988555 4.686794 5.729724 10.163521 2.500496 3.885570 6.101907 6.898956 7.065364 5.271740 6.250038 5.139613 3.903291 6.165332 7.003396 4.747603 3.330635 8.293860 7.595466 9.230885 8.613319 5.972589 10.068004 10.597090 10.978778 2.307454 4.603930 6.567340 7.864694 8.117276 0.000000 C17H22O 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 0 220.1812999999999 AuxInfo=1/0/N:13,9,6,4,2,3,18,17,16,12,5,15,14,11,8,7,10,1/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s7;s6;s1s7;s8;s8;s9;s10;s11s14;s11;s12;s16s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s12;s13;s13;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7204176 0.1515759 0.1305206 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 58414 LenC2= 9800 LenP2D= 31102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.25D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.874778421720 -734.994051502808 -0.119273081088 -735.223482012253 -0.229430509445 -735.230932173445 -0.007450161192 -735.243462460495 -0.012530287050 -735.244326698642 -0.000864238147 -735.244387165445 -0.000060466803 -735.244396661436 -0.000009495991 -735.244399127668 -0.000002466232 -735.244480907895 -0.000081780227 -735.244481153306 -0.000000245410 -735.244481143265 0.000000010041 -735.244481236057 -0.000000092792 -735.244481245606 -0.000000009549 -735.244481245796 -0.000000000189 -735.244481245815 -0.000000000019 -735.244481245839 -0.000000000024 -735.244481246 17 7.312774925044e+02 -4.115653436176e+03 1.445471685684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239561. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.79D+02 1.42D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.24D+02 2.18D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.80D-01 8.25D-02. 119 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.26D-04 8.64D-04. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.78D-08 1.70D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.21D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.60D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.865 -12.370 227.197 -25.348 -8.007 120.616 360.843 -31.525 489.772 -72.517 -25.270 210.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2725S Fri Sep 1 14:55:21 2017 -18.79203 -9.96340 -9.91420 -9.91196 -9.91134 -9.90823 -9.90770 -9.90290 -9.90279 -9.90122 -9.89968 -9.88687 -9.88316 -9.88204 -9.88109 -9.88046 -9.88038 -9.87531 -0.96837 -0.79172 -0.74330 -0.72597 -0.71240 -0.68742 -0.66711 -0.66105 -0.63962 -0.59874 -0.56644 -0.55991 -0.54672 -0.51643 -0.50648 -0.50383 -0.49599 -0.45670 -0.44746 -0.42006 -0.41625 -0.39807 -0.39139 -0.38135 -0.37744 -0.37304 -0.36915 -0.36305 -0.35266 -0.35066 -0.34348 -0.32403 -0.32212 -0.31861 -0.31527 -0.30773 -0.30121 -0.28881 -0.28480 -0.28237 -0.27252 -0.27025 -0.26933 -0.26664 -0.25947 -0.23888 -0.20911 -0.17907 -0.06578 -0.03340 -0.00471 0.03109 0.05456 0.08366 0.09120 0.09453 0.10069 0.11223 0.11894 0.12317 0.12777 0.13404 0.13622 0.14276 0.14969 0.15129 0.15360 0.16233 0.16593 0.16619 0.16892 0.17968 0.18483 0.18989 0.19198 0.19727 0.20667 0.20756 0.21592 0.21845 0.22029 0.23532 0.23676 0.24259 0.24898 0.25227 0.25614 0.26438 0.26853 0.27447 0.28002 0.28691 0.28741 0.30224 0.30673 0.31337 0.31567 0.32319 0.33329 0.33747 0.34362 0.34640 0.35474 0.35749 0.36356 0.36857 0.37162 0.37640 0.38367 0.38596 0.39246 0.40197 0.40373 0.41112 0.41624 0.42318 0.42945 0.43325 0.43744 0.44857 0.45309 0.46084 0.47479 0.48775 0.49701 0.50038 0.51315 0.52679 0.53250 0.53716 0.55446 0.57248 0.58556 0.59160 0.59392 0.62493 0.62832 0.64443 0.68172 0.68717 0.69735 0.70704 0.73299 0.76999 0.77815 0.79216 0.83606 0.84640 0.85648 0.87686 0.91579 0.92270 0.92814 0.95163 0.96702 0.97316 0.98647 0.99127 0.99782 1.00712 1.01598 1.02238 1.03210 1.05095 1.07227 1.08871 1.10756 1.12211 1.12962 1.14267 1.14928 1.16595 1.16874 1.17435 1.18447 1.19426 1.21641 1.22676 1.23994 1.26884 1.30601 1.32915 1.36619 1.40726 1.46491 1.48545 1.55490 1.73397 22.30579 22.47666 22.51234 22.57392 22.57852 22.58295 22.61103 22.62362 22.65615 22.67711 22.68352 22.69201 22.69808 22.70728 22.74238 22.77295 22.80892 41.52447 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 O 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 H H H H -0.439212 -0.366870 -0.396444 -0.376496 -0.563845 -0.353604 0.249576 0.217156 -0.356299 0.109999 0.429067 -0.399170 -0.696866 -0.419873 -0.464875 -0.447019 -0.266195 -0.250498 0.196398 0.187016 0.213086 0.221748 0.192430 0.190279 0.205786 0.250167 0.187179 0.188378 0.194763 0.195329 0.239399 0.209746 0.209361 0.214711 0.213478 0.237517 0.238540 0.224117 0.226837 0.355206 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 O C C C C C C C C C C C C C C C C C -0.084006 0.016543 0.038389 0.006212 -0.107893 0.021953 0.249576 0.217156 0.033792 0.109999 0.429067 -0.159771 -0.063048 -0.206395 -0.227358 -0.208479 -0.042078 -0.023661 0.00000 3.28071754e-01 4.25092326e-01 -2.57763784e-01 2.28864687e+02 -1.23703675e+01 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