Gaussian 09 GINC-KIMIK2019 CBGUSER 000184501 EM64L-G09RevD.01 13-Oct-2017 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 321.0487999999998 0 1 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14565.inp" -scrdir="/scratch/" chk=000184501.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 000184501 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 16 17 17 18 18 19 19 21 21 21 16 20 9 15 10 13 12 14 13 15 15 21 33 10 11 22 23 24 25 26 27 13 28 29 16 17 18 19 30 20 31 20 32 34 35 36 1.7097 1.7218 1.4722 1.3898 1.4606 1.3717 1.4364 1.3862 1.2052 1.2133 1.3918 1.4794 1.0196 1.5323 1.5156 1.1164 1.1109 1.1032 1.0971 1.0959 1.1038 1.5248 1.1056 1.1155 1.4131 1.398 1.3928 1.398 1.0936 1.4 1.0924 1.3969 1.0917 1.1038 1.1027 1.1083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 15 15 21 3 3 3 10 10 11 4 4 4 9 9 23 9 9 9 25 25 26 5 5 5 13 13 28 4 4 6 5 5 16 3 3 7 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 8 8 8 34 34 35 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 13 14 21 33 33 10 11 22 11 22 22 9 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 6 12 12 16 17 17 7 8 8 14 18 18 19 30 30 20 31 31 20 32 32 18 19 19 34 35 36 35 36 36 116.7477 118.4133 118.7224 118.2661 118.5686 116.5069 101.8572 108.8068 107.7722 113.4802 111.7898 112.4104 106.4988 110.5613 103.3283 111.9052 113.5104 110.6058 112.2054 112.062 110.2285 108.3674 106.7017 106.9989 110.8681 112.0069 101.0408 110.7712 111.5558 110.2587 123.3102 107.6517 128.9432 112.7312 126.3429 120.9049 123.4342 107.8834 128.5715 119.6503 120.2362 120.1132 119.0752 121.14 119.742 118.28 120.7067 121.013 119.4937 120.0487 120.4562 118.7261 119.1437 122.13 108.8927 112.5003 110.5187 109.0953 107.7964 107.9195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 9 9 13 13 13 10 10 14 14 14 12 12 21 21 33 33 15 15 15 33 33 33 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 5 5 28 28 29 29 5 5 17 17 5 5 16 16 1 1 14 14 14 14 30 30 16 16 31 31 17 17 32 32 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 15 15 10 10 10 13 13 12 12 12 14 14 15 15 15 15 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 22 7 8 9 23 24 6 12 13 28 29 16 17 3 7 3 7 34 35 36 34 35 36 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 4 6 4 6 4 6 1 18 1 18 19 30 19 30 20 31 20 31 20 32 20 32 2 19 2 19 2 18 2 18 163.0339 -76.8613 45.2849 -1.8379 174.6261 112.4655 -9.3151 -127.6844 5.45 -177.8078 83.6777 -40.6162 -157.963 160.3922 -21.2757 163.5403 -20.2343 13.1105 -170.6641 147.1057 -91.8287 28.8762 -61.8619 59.2036 179.9085 -107.3183 13.6052 139.6621 135.9156 -103.1609 22.896 7.5048 128.4283 -105.5148 -53.2807 -175.4674 65.4853 59.338 -62.8487 178.104 -172.5708 65.2425 -53.8048 111.7096 -71.7912 -123.296 53.2032 -0.0654 176.4338 -1.3013 178.4786 -179.7355 0.0444 -178.603 -0.9887 -0.396 177.2184 -179.7759 0.0017 0.4456 -179.7769 0.2468 179.82 -177.4015 2.1716 179.5715 -0.6033 -0.2053 179.6198 -179.9183 0.2572 0.5103 -179.3141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10970 LenP2D= 33510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.37D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00130 0.00347 0.00543 0.00698 0.00996 0.01051 0.01528 0.01693 0.01935 0.02025 0.02040 0.02118 0.02123 0.02129 0.02167 0.02226 0.02320 0.02387 0.03282 0.04354 0.04457 0.05158 0.05559 0.05644 0.05836 0.05963 0.06135 0.06832 0.06971 0.07420 0.07520 0.07878 0.09241 0.11518 0.12003 0.13972 0.15129 0.15468 0.15750 0.15922 0.15983 0.15990 0.16050 0.16094 0.16157 0.16233 0.16505 0.16896 0.20139 0.21324 0.22145 0.22354 0.22665 0.24247 0.24405 0.24939 0.24993 0.25053 0.25159 0.25496 0.26271 0.26495 0.27590 0.28576 0.30098 0.30945 0.31902 0.32008 0.32579 0.32805 0.32900 0.33136 0.33272 0.33280 0.33448 0.33584 0.33752 0.34006 0.34194 0.34351 0.34527 0.34613 0.35139 0.35839 0.36500 0.39164 0.41595 0.42000 0.42969 0.44435 0.45341 0.45851 0.45972 0.46683 0.47185 0.47769 0.50578 0.53785 0.79582 0.90415 0.99692 RFO step: Lambda=-2.54135501D-08. 1 2 3 0.00108303 0.00000115 0.00000000 0.00000103 0.00000006 0.00000006 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 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 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 3.41739 3.44495 2.81285 2.68368 2.81665 2.61437 2.77608 2.64385 2.36656 2.37877 2.59312 2.76974 1.92957 2.88860 2.90372 2.08925 2.08578 2.08307 2.08740 2.08962 2.08135 2.90266 2.08773 2.08029 2.68531 2.67909 2.65621 2.67208 2.06684 2.66386 2.06536 2.65643 2.06626 2.08918 2.08778 2.08134 2.01140 2.05197 2.06464 2.12901 2.05313 2.09978 1.83253 1.93567 1.88522 1.94619 1.93464 1.92675 1.90976 1.90451 1.84467 1.94509 1.92456 1.93240 1.93677 1.92969 1.90939 1.89677 1.90286 1.88748 1.97995 1.93875 1.81134 1.89311 1.91342 1.92632 2.18569 1.92799 2.16914 2.02735 2.18448 2.07133 2.16322 1.90360 2.21634 2.08769 2.07514 2.12036 2.10307 2.10916 2.07077 2.06763 2.09847 2.11707 2.08089 2.09608 2.10620 2.07286 2.08719 2.12308 1.94064 1.93906 1.88383 1.89938 1.90061 1.89953 2.79470 -1.38409 0.72947 0.06549 -3.08317 1.96024 -0.17215 -2.25081 0.14773 -3.02163 1.27178 -0.86613 -2.93607 3.05832 -0.07555 -3.11943 0.01483 0.07598 -3.07295 2.09748 -2.06739 0.01392 -1.09934 1.01898 3.10029 -1.14925 0.95864 3.11209 3.03650 -1.13879 1.01466 0.88229 2.99018 -1.13955 -1.00946 -3.11550 1.09082 1.02615 -1.07990 3.12643 -3.09835 1.07879 -0.99807 1.13922 -2.02983 -2.98099 0.13315 -0.87647 2.23767 0.00296 -3.13846 3.13736 -0.00407 3.13714 -0.02528 0.00345 3.12421 -3.14066 -0.00407 0.00076 3.13736 0.00041 -3.13590 -3.12080 0.02607 -3.12681 0.00328 0.01983 -3.13326 3.12613 -0.00387 -0.02077 3.13241 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00005 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00007 -0.00009 -0.00005 0.00003 0.00009 0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00006 0.00008 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00003 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-0.00008 -0.00013 -0.00010 0.00008 0.00008 0.00015 -0.00004 -0.00008 0.00012 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00010 -0.00014 0.00000 0.00003 -0.00009 0.00011 -0.00003 -0.00001 0.00004 -0.00099 -0.00078 -0.00097 -0.00095 -0.00097 0.00004 -0.00009 -0.00040 -0.00035 -0.00041 0.00061 0.00053 -0.00029 -0.00008 -0.00042 -0.00021 -0.00211 -0.00210 -0.00205 -0.00198 -0.00197 -0.00192 0.00015 0.00016 0.00014 0.00008 0.00009 0.00007 0.00013 0.00014 0.00012 0.00038 0.00040 0.00039 0.00042 0.00044 0.00043 0.00032 0.00035 0.00033 0.00157 0.00144 0.00140 0.00128 0.00168 0.00155 -0.00009 -0.00008 -0.00002 -0.00002 0.00006 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 3.41747 3.44500 2.81280 2.68357 2.81660 2.61442 2.77622 2.64384 2.36656 2.37881 2.59311 2.76973 1.92956 2.88861 2.90374 2.08925 2.08579 2.08305 2.08740 2.08963 2.08134 2.90263 2.08772 2.08027 2.68530 2.67908 2.65621 2.67207 2.06684 2.66385 2.06535 2.65642 2.06626 2.08920 2.08776 2.08134 2.01157 2.05199 2.06462 2.12904 2.05311 2.09979 1.83254 1.93573 1.88523 1.94617 1.93457 1.92677 1.90986 1.90449 1.84464 1.94503 1.92453 1.93243 1.93675 1.92971 1.90942 1.89675 1.90286 1.88747 1.97987 1.93863 1.81125 1.89319 1.91349 1.92647 2.18565 1.92792 2.16926 2.02738 2.18448 2.07131 2.16325 1.90362 2.21629 2.08770 2.07510 2.12039 2.10308 2.10916 2.07077 2.06760 2.09849 2.11709 2.08089 2.09607 2.10622 2.07285 2.08718 2.12309 1.94074 1.93892 1.88383 1.89941 1.90052 1.89964 2.79467 -1.38410 0.72951 0.06450 -3.08394 1.95927 -0.17310 -2.25178 0.14777 -3.02172 1.27138 -0.86649 -2.93648 3.05892 -0.07502 -3.11972 0.01475 0.07556 -3.07315 2.09537 -2.06949 0.01187 -1.10132 1.01701 3.09837 -1.14910 0.95880 3.11223 3.03659 -1.13870 1.01473 0.88242 2.99032 -1.13943 -1.00908 -3.11510 1.09121 1.02657 -1.07945 3.12686 -3.09803 1.07913 -0.99774 1.14078 -2.02839 -2.97958 0.13443 -0.87479 2.23923 0.00287 -3.13855 3.13733 -0.00408 3.13720 -0.02524 0.00343 3.12418 -3.14063 -0.00405 0.00079 3.13736 0.00045 -3.13591 -3.12076 0.02608 -3.12682 0.00327 0.01984 -3.13325 3.12611 -0.00389 -0.02075 3.13243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.005983 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.366189e-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 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 16 17 17 18 18 19 19 21 21 21 16 20 9 15 10 13 12 14 13 15 15 21 33 10 11 22 23 24 25 26 27 13 28 29 16 17 18 19 30 20 31 20 32 34 35 36 1.8084 1.823 1.4885 1.4201 1.4905 1.3835 1.469 1.3991 1.2523 1.2588 1.3722 1.4657 1.0211 1.5286 1.5366 1.1056 1.1037 1.1023 1.1046 1.1058 1.1014 1.536 1.1048 1.1008 1.421 1.4177 1.4056 1.414 1.0937 1.4097 1.0929 1.4057 1.0934 1.1055 1.1048 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 12 15 15 21 3 3 3 10 10 11 4 4 4 9 9 23 9 9 9 25 25 26 5 5 5 13 13 28 4 4 6 5 5 16 3 3 7 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 8 8 8 34 34 35 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 15 13 14 21 33 33 10 11 22 11 22 22 9 23 24 23 24 24 25 26 27 26 27 27 13 28 29 28 29 29 6 12 12 16 17 17 7 8 8 14 18 18 19 30 30 20 31 31 20 32 32 18 19 19 34 35 36 35 36 36 115.2449 117.5692 118.2951 121.9835 117.6359 120.3083 104.9962 110.9059 108.0154 111.5085 110.8467 110.3949 109.4211 109.1201 105.6916 111.4456 110.269 110.7183 110.9687 110.5633 109.4002 108.6772 109.0258 108.1445 113.4429 111.0824 103.7822 108.4673 109.6306 110.3698 125.2309 110.4659 124.2826 116.1586 125.1617 118.6782 123.9435 109.0681 126.987 119.6156 118.8967 121.4876 120.4972 120.8459 118.6465 118.4664 120.2337 121.2993 119.2264 120.0968 120.6761 118.7663 119.5869 121.6436 111.1906 111.0999 107.9358 108.8265 108.897 108.8353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 9 9 13 13 13 10 10 14 14 14 12 12 21 21 33 33 15 15 15 33 33 33 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 5 5 28 28 29 29 5 5 17 17 5 5 16 16 1 1 14 14 14 14 30 30 16 16 31 31 17 17 32 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 15 15 10 10 10 13 13 12 12 12 14 14 15 15 15 15 21 21 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 22 7 8 9 23 24 6 12 13 28 29 16 17 3 7 3 7 34 35 36 34 35 36 4 23 24 4 23 24 4 23 24 25 26 27 25 26 27 25 26 27 4 6 4 6 4 6 1 18 1 18 19 30 19 30 20 31 20 31 20 32 20 32 2 19 2 19 2 18 2 160.1244 -79.3023 41.7958 3.7522 -176.6524 112.3135 -9.8636 -128.9622 8.4644 -173.1266 72.8676 -49.6257 -168.2245 175.2286 -4.3289 -178.7299 0.8498 4.3534 -176.0668 120.1767 -118.4525 0.7977 -62.9874 58.3833 177.6335 -65.847 54.9261 178.3098 173.9787 -65.2481 58.1355 50.5516 171.3247 -65.2916 -57.8379 -178.5053 62.4994 58.7938 -61.8736 179.1311 -177.5227 61.81 -57.1854 65.2724 -116.3005 -170.7979 7.6292 -50.2179 128.2092 0.1697 -179.8206 179.7573 -0.2329 179.7447 -1.4485 0.1974 179.0042 -179.9466 -0.233 0.0437 179.7573 0.0238 -179.6737 -178.8089 1.4936 -179.1532 0.1877 1.1363 -179.5227 179.114 -0.2216 -1.1903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.0487999999998 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379179 0.000000 7.108117 9.240213 0.000000 5.878461 8.516096 3.209178 0.000000 2.802399 5.864837 5.193336 3.289708 0.000000 5.722664 6.823163 3.650303 2.269311 3.114535 0.000000 7.055879 9.985696 2.293787 4.662693 5.921134 5.468910 0.000000 7.661440 9.232174 2.248649 5.261582 6.369741 5.114380 2.348330 0.000000 7.057650 9.806878 1.472156 2.398411 4.975433 3.745792 2.737776 3.619234 0.000000 7.063981 9.367657 2.332813 1.460616 4.566346 2.744754 4.163530 4.548739 1.532252 0.000000 8.436161 11.309979 2.429575 3.632869 6.422546 5.119838 3.138158 4.215028 1.515591 2.548597 0.000000 4.173995 6.775101 4.964376 2.339869 1.436405 2.467332 6.094511 6.551902 4.501417 3.726697 5.867642 0.000000 5.185822 7.220809 3.707665 1.371683 2.438994 1.205206 5.247148 5.423163 3.385733 2.433426 4.776089 1.524804 0.000000 2.703778 4.486917 5.845222 4.321519 1.386184 3.391680 6.654484 6.689969 5.917920 5.455062 7.418610 2.428683 3.182159 0.000000 7.117126 9.430125 1.389761 4.293580 5.694847 4.699324 1.213252 1.391779 2.437270 3.628908 3.078578 5.776318 4.716335 6.282690 0.000000 1.709713 3.978133 6.756874 5.514565 2.330707 4.734581 7.181068 7.299358 6.893650 6.644208 8.377304 3.640906 4.495796 1.413108 6.949918 0.000000 4.009200 3.993742 6.016213 4.617091 2.484548 3.028208 7.195410 6.811450 6.254569 5.569799 7.752953 2.941107 3.281319 1.398049 6.602166 2.445568 0.000000 2.694710 2.691041 7.693550 6.693560 3.629812 5.566522 8.146721 7.965637 8.009476 7.734577 9.510234 4.833024 5.562188 2.431427 7.827092 1.392840 2.829971 0.000000 4.512763 2.694189 7.054143 5.974711 3.724343 4.207429 8.163068 7.524275 7.468470 6.834102 8.968006 4.324802 4.632450 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5.388462 4.596659 3.795541 6.057353 0.000000 5.297987 7.204442 3.317729 1.383467 2.512538 1.252332 5.334693 4.815296 3.448101 2.458519 4.783294 1.536021 0.000000 2.798110 4.642735 4.101568 3.794612 1.399065 3.769726 5.184394 3.981497 4.967261 4.886049 6.417272 2.462502 3.163287 0.000000 5.193245 6.054901 1.420141 3.992333 4.651381 4.781130 1.258792 1.372222 2.456728 3.687268 3.163632 5.202790 4.456590 4.316056 0.000000 1.808404 4.095444 4.724441 4.862046 2.393650 5.131182 5.173041 4.023040 5.651942 5.875726 7.051706 3.741229 4.471912 1.421007 4.505199 0.000000 4.110931 4.114027 4.112858 4.165856 2.500359 3.329753 5.559755 3.882511 5.194293 5.028152 6.505976 2.916420 3.223337 1.417712 4.471505 2.441868 0.000000 2.775375 2.789942 5.281927 5.971096 3.702412 5.942155 5.534653 3.984300 6.433165 6.812812 7.699446 4.925437 5.502620 2.466070 4.832551 1.405605 2.835885 0.000000 4.625765 2.798198 4.737558 5.417576 3.772180 4.468653 5.898196 3.834935 6.033202 6.093865 7.200468 4.329126 4.540676 2.458459 4.798015 2.817386 1.414004 2.458127 0.000000 4.083747 1.822991 5.269031 6.183768 4.215671 5.644504 5.873989 3.876255 6.585551 6.887182 7.751169 5.137589 5.507156 2.819852 4.956496 2.419030 2.432385 1.409654 1.405723 0.000000 5.260141 4.366027 3.675419 6.073074 5.658597 6.369212 2.915643 1.465681 4.927628 6.029929 5.513345 6.549518 6.165644 4.762550 2.482302 4.376738 4.742362 3.954097 4.350018 3.932353 0.000000 5.602149 8.153130 2.110891 2.653829 4.505454 4.503516 2.511297 3.865668 1.105585 2.182134 2.183448 4.681172 3.820048 4.950489 2.583846 5.446135 5.464032 6.321526 6.338328 6.707222 4.980350 0.000000 7.036774 8.342498 2.606710 2.125465 4.717103 2.331244 4.754500 4.747328 2.188275 1.103750 2.845494 4.022752 2.506634 5.117238 4.017725 6.225095 4.950880 7.038748 5.935125 6.891042 6.202771 3.103199 0.000000 7.119453 9.499254 3.373221 2.079767 5.027293 3.598987 4.887926 5.622187 2.172350 1.102313 2.769838 4.412366 3.188522 5.784790 4.565704 6.758123 6.027919 7.777698 7.150978 7.931078 6.985710 2.559602 1.814997 0.000000 8.160539 8.999509 2.745347 4.190119 6.569468 4.775387 3.875795 4.548918 2.189984 2.788900 1.104603 6.304307 4.898521 6.706047 3.580602 7.452444 6.561618 8.007502 7.180541 7.865084 5.756051 3.105275 2.653197 3.113689 0.000000 8.130096 9.993409 3.451991 4.136176 6.715034 5.481628 3.994923 5.396935 2.185737 2.807751 1.105782 6.497101 5.239739 7.142757 4.138372 7.806854 7.332470 8.566921 8.135970 8.701738 6.525797 2.543507 3.247715 2.589173 1.795886 0.000000 7.593730 8.868901 2.756988 4.625621 6.629845 5.766981 2.615380 4.113543 2.167598 3.481654 1.101401 6.726912 5.560533 6.734614 2.906041 7.169368 6.866567 7.689478 7.406278 7.786257 5.042417 2.493978 3.833073 3.779727 1.796232 1.787285 0.000000 4.930356 6.788682 5.075180 3.327917 2.132185 2.595118 6.859817 5.917915 5.471468 4.603470 6.878885 1.104780 2.157539 2.708125 5.932071 4.036542 2.778493 5.058497 4.118214 5.068107 7.042115 5.674090 4.611183 5.250452 6.993999 7.368635 7.568284 0.000000 4.682799 7.898785 5.017977 2.597174 2.034811 3.208076 6.531244 6.224765 4.968495 4.059866 6.412639 1.100840 2.169644 3.312532 5.871034 4.415395 3.971581 5.710620 5.374993 6.086547 7.371391 4.901726 4.449614 4.424492 6.759847 6.683694 7.125250 1.810814 0.000000 4.987546 4.960976 4.109850 3.829145 2.791843 2.460934 5.933541 4.349487 5.067158 4.629503 6.322760 2.618491 2.660826 2.190025 4.783614 3.443084 1.093725 3.929310 2.162977 3.416115 5.408550 5.499906 4.372494 5.599090 6.251144 7.100251 6.832534 2.292688 3.710170 0.000000 2.901056 2.931073 6.037979 6.854706 4.565374 6.995546 5.904146 4.530311 7.159141 7.672009 8.375654 5.881368 6.497965 3.453763 5.383460 2.171940 3.928798 1.092939 3.451129 2.186874 4.164488 6.939855 7.968866 8.607914 8.751362 9.235008 8.251741 6.060673 6.583538 5.022249 0.000000 5.719148 2.935482 5.180640 5.991868 4.671198 4.671522 6.500600 4.296605 6.518473 6.519628 7.553405 4.988185 5.017820 3.448247 5.331169 3.910786 2.178439 3.447965 1.093420 2.177150 4.811789 6.972398 6.181776 7.591134 7.375826 8.522099 7.783337 4.637437 6.069415 2.486812 4.354681 0.000000 5.139890 4.339403 2.352383 4.517609 4.385915 4.315321 3.228109 1.021083 3.834909 4.518305 4.657195 4.912939 4.330690 3.534080 2.055592 3.816988 3.123220 3.753514 3.031531 3.358298 2.168257 4.240333 4.453863 5.588459 4.673142 5.707330 4.619206 5.289588 5.854433 3.498554 4.483006 3.379771 0.000000 6.265543 4.377171 4.291130 6.853063 6.546164 6.888873 3.683054 2.131173 5.591577 6.680142 5.979832 7.340145 6.860373 5.562106 3.215988 5.240368 5.305982 4.635565 4.701275 4.332422 1.105546 5.791301 6.706344 7.654861 6.055984 7.035000 5.465231 7.740938 8.225826 5.897337 4.825757 4.934111 2.584851 0.000000 4.592419 3.551876 4.296471 6.332800 5.373595 6.577154 3.657374 2.129482 5.565536 6.536245 6.351679 6.423527 6.296477 4.343290 3.204620 3.697962 4.415852 3.055133 3.888787 3.166474 1.104806 5.523133 6.746024 7.513149 6.638116 7.336720 5.959829 6.843502 7.248368 5.250986 3.123258 4.470914 2.558329 1.797536 0.000000 5.442562 5.305487 3.920812 6.333998 6.105450 6.975852 2.448335 2.086994 4.932166 6.208296 5.388520 7.048386 6.647435 5.381890 2.534394 4.903032 5.574368 4.621743 5.327189 4.845410 1.101397 4.808831 6.524685 7.059454 5.785552 6.318619 4.750700 7.666882 7.760904 6.240368 4.686955 5.864617 3.017298 1.795556 1.794262 0.000000 0.3113705 0.1813615 0.1546399 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= 233 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11757 LenP2D= 36465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1853.59059239761 -1853.51545614420 0.075136253410 -1853.87048675659 -0.355030612394 -1853.81031973214 0.060167024450 -1853.97751762298 -0.167197890841 -1854.01966860391 -0.042150980928 -1854.02108336462 -0.001414760711 -1854.02148396910 -0.000400604477 -1854.02152727827 -0.000043309177 -1854.02153004434 -0.000002766066 -1854.02165566538 -0.000125621037 -1854.02165588533 -0.000000219951 -1854.02165586354 0.000000021793 -1854.02165613957 -0.000000276033 -1854.02165615485 -0.000000015280 -1854.02165615601 -0.000000001162 -1854.02165615609 -0.000000000081 -1854.02165615609 0.000000000001 -1854.02165616 18 1.848411944572e+03 -8.189917353009e+03 2.578364712465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56445167e-01 -9.42385411e-01 -9.70863902e-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 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009188935 0.047324374 0.003995629 0.030412611 -0.019753506 0.031779646 0.006525944 -0.013913037 0.000589367 0.002548608 0.013791240 -0.006972104 -0.000106284 0.002915759 0.004403418 0.007378232 -0.063778626 0.030697706 -0.017844577 0.061072524 0.011174427 0.004441014 0.017554453 0.013817990 0.000532048 -0.005631001 -0.000890524 -0.004332531 0.000868863 -0.009625188 -0.013259994 0.008123197 0.002078506 -0.003053722 0.013463298 -0.011323520 0.001658259 0.053071048 -0.033300155 -0.000674322 0.009350604 0.004985796 0.009187947 -0.061516283 0.001925256 0.007945738 -0.035844332 -0.000064416 -0.001813497 -0.005730870 -0.008123130 0.002762085 0.001794743 0.003951933 0.002278389 -0.007036891 -0.001088785 -0.016693661 0.009963644 -0.017234829 -0.009284840 -0.002721584 -0.000233919 -0.002897413 -0.005295067 -0.006270370 -0.002389347 0.005420784 -0.000811138 -0.005064554 -0.000887112 0.001780608 0.001402693 -0.006060594 -0.001893053 0.001978052 0.002695087 -0.005524020 0.001214937 0.000728002 0.000325857 0.001039285 -0.001732260 0.000247662 -0.000888076 -0.014145519 -0.002662448 -0.000247220 0.001169654 0.001301836 0.000423211 0.000338377 0.000258624 0.000653799 -0.001150708 0.000417257 -0.000571177 -0.000613241 -0.005803406 0.000474556 0.000227541 0.001675779 0.003104965 -0.000058561 0.000717659 0.002347776 -0.004004001 -0.004303953 0.063778626 0.015631157 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1854.05399744870 -1854.05401162333 -0.000014174631 -1854.05401148929 0.000000134037 -1854.05401165314 -0.000000163852 -1854.05401165583 -0.000000002684 -1854.05401165781 -0.000000001980 -1854.05401165797 -0.000000000169 -1854.05401165803 -0.000000000060 -1854.05401166 8 1.847206991470e+03 -8.433170123016e+03 2.700510875283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.716632 -100.713532 -18.828627 -18.823236 -18.797402 -18.785880 -18.741689 -14.029968 -10.053157 -10.041586 -9.998263 -9.990381 -9.985329 -9.983318 -9.973898 -9.972017 -9.943486 -9.940089 -9.937234 -9.928073 -9.898425 -9.195575 -9.192349 -7.021431 -7.018567 -7.007543 -7.007238 -7.004347 -7.003575 -1.033380 -1.002144 -0.999344 -0.956333 -0.922194 -0.850878 -0.835566 -0.801000 -0.765332 -0.743319 -0.715850 -0.699577 -0.671905 -0.650170 -0.644399 -0.587528 -0.573361 -0.559441 -0.537650 -0.527103 -0.516758 -0.500545 -0.475445 -0.462337 -0.451882 -0.443929 -0.436076 -0.427672 -0.418043 -0.416359 -0.409191 -0.407218 -0.401805 -0.393528 -0.385971 -0.378492 -0.371135 -0.367066 -0.358281 -0.355935 -0.350129 -0.347448 -0.337544 -0.331711 -0.321952 -0.311621 -0.306882 -0.303102 -0.283656 -0.282155 -0.275602 -0.273750 -0.252884 -0.247888 -0.244214 -0.226092 -0.217686 -0.213141 -0.084517 -0.069215 -0.056274 -0.043820 -0.006624 -0.002480 0.023923 0.049150 0.055633 0.068641 0.076175 0.079688 0.094842 0.101654 0.106367 0.108753 0.113408 0.118749 0.126337 0.130371 0.132851 0.141948 0.148670 0.153235 0.159131 0.163942 0.166154 0.174086 0.176601 0.178919 0.188081 0.194053 0.205260 0.208487 0.220188 0.232056 0.237790 0.249248 0.262551 0.264922 0.270524 0.270942 0.279475 0.285974 0.292129 0.308109 0.315874 0.320068 0.325594 0.331724 0.336758 0.344999 0.348037 0.349920 0.360497 0.365135 0.368131 0.374237 0.382798 0.386217 0.401501 0.410958 0.417098 0.421769 0.432879 0.439140 0.450343 0.456560 0.464761 0.469700 0.476147 0.487422 0.499330 0.510476 0.523531 0.532526 0.541385 0.575179 0.580517 0.588199 0.595868 0.600362 0.620501 0.628840 0.642792 0.667206 0.680337 0.693019 0.695917 0.717862 0.730523 0.742955 0.748039 0.762682 0.784726 0.796512 0.800829 0.822684 0.826269 0.850660 0.853320 0.862397 0.878589 0.887792 0.897834 0.920958 0.925108 0.948298 0.962769 0.971300 0.974074 0.981335 0.987341 1.009435 1.030580 1.042339 1.061704 1.071495 1.084015 1.102183 1.108596 1.120116 1.131625 1.143924 1.157052 1.169811 1.215154 1.219461 1.266206 1.274883 1.294486 1.315863 1.347248 1.404068 1.422571 1.656817 1.673371 1.730901 1.740353 1.803263 5.862866 5.872433 5.890809 5.895381 5.904066 5.908594 8.763601 8.857810 22.229678 22.360336 22.381572 22.462465 22.485175 22.546474 22.550585 22.554544 22.586846 22.614661 22.620071 22.661388 22.750280 31.479460 41.487784 41.512465 41.527244 41.538623 41.545271 217.657905 217.769437 137.016899 137.016887 29.115461 29.115785 29.116256 29.116965 29.117763 22.046144 15.956853 15.959695 15.956197 15.956958 15.955380 15.956521 15.959873 15.957189 15.954090 15.954845 15.954446 15.958019 15.955983 21.398197 21.398391 20.479089 20.478751 20.497699 20.497702 20.497857 20.498469 2.469124 2.416625 2.548275 2.806858 2.754816 2.054026 1.866576 2.560778 2.396801 1.676645 1.817076 1.975590 2.013561 1.651060 1.638487 1.600766 1.740748 1.907907 1.707736 1.585276 1.484746 1.473356 1.363869 1.549930 1.757509 1.541737 1.681718 1.561334 1.385257 1.830589 1.660388 1.566948 1.507485 1.622744 1.344125 1.546305 1.799877 1.880735 1.320264 1.566946 1.380439 1.449618 1.663678 1.508248 2.008656 2.213587 1.965915 1.954966 2.347658 2.085860 2.331295 2.445005 2.358567 2.327686 1.716552 2.434829 1.938345 1.993637 2.337046 1.503785 1.746939 2.699353 2.767644 2.381468 2.232378 1.913163 2.327979 1.749639 1.849693 1.633263 1.479153 1.335768 1.503527 1.209199 1.440967 1.427379 1.309432 1.640818 1.523604 1.442765 1.480310 1.601049 1.428205 1.364100 1.247926 1.251210 1.597808 1.688147 1.127211 1.401803 1.543746 1.817997 1.295811 1.805116 1.676246 1.595758 1.699113 1.677234 1.568128 1.647157 1.903046 1.505220 1.712234 1.635511 1.804828 1.936122 1.919223 1.807333 2.225384 1.975771 1.914038 1.767520 2.263574 1.882022 2.020318 2.034956 1.995899 2.074409 1.923960 2.033292 1.837316 1.893598 1.900299 1.876025 2.161930 2.112350 1.967867 2.220014 2.495094 2.809996 2.183339 2.071925 2.386182 3.069587 2.483913 2.389579 2.864298 2.074059 2.304551 2.547493 2.615732 2.632413 2.990055 2.948845 2.559495 2.915143 2.959176 2.618817 2.669312 2.728227 2.737031 2.724340 2.889889 2.615856 2.732610 2.814115 2.752823 2.706958 2.713965 2.859617 2.881537 2.887184 2.897741 2.831587 2.821036 2.975648 2.998163 2.931066 2.854100 2.887001 2.890514 3.079016 2.977370 2.854318 2.699234 2.729764 2.989739 2.704339 2.790120 2.847012 2.861048 2.693434 2.832336 3.116731 2.871635 3.209978 2.995693 2.999043 3.159888 2.968141 3.132174 3.699059 3.087613 5.149279 5.137988 5.080820 5.347990 5.388365 16.518033 16.516310 16.534825 16.558837 16.569257 16.525111 34.834909 34.898281 57.406303 57.397140 57.402354 57.412409 57.405765 57.386650 57.402196 57.397235 57.389223 57.393762 57.385715 57.397176 57.383652 80.073136 105.848974 105.843218 105.845243 105.843338 105.843296 561.877388 561.999024 1.847206991470D+03 PT17533.200S 2017-10-13T23:28:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.038215 -0.010121 -0.315550 -0.250086 -0.240304 -0.202696 -0.257049 -0.379763 0.057206 -0.367286 -0.742901 -0.437693 0.291469 0.466474 0.317687 -0.335757 -0.274921 -0.193245 -0.238002 -0.151960 -0.621414 0.267189 0.268183 0.230123 0.227406 0.223420 0.266415 0.229779 0.268010 0.287483 0.276427 0.255579 0.320085 0.229869 0.230743 0.266985 0.00000 -18.78588 -18.74169 -14.02997 -10.05316 -10.04159 -9.99826 -9.99038 -9.98533 -9.98332 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-0.51070 -0.05382 0.49655 -1.72678 0.65685 0.14287 0.38110 0.13249 -0.98013 0.99658 0.05263 0.25457 0.27982 -0.39025 -0.13866 0.28656 0.11802 0.25987 0.06987 0.08913 0.03465 0.06870 -0.08072 0.12590 0.05392 -0.02587 -0.00852 -0.00452 -0.00271 -0.00995 0.03214 -0.05607 -0.01785 0.00754 -0.00820 -0.04081 0.00798 0.03813 -0.10452 -0.12810 -0.02368 0.00840 0.00719 -0.00315 -0.00045 0.05366 0.00610 -0.00091 -0.00906 0.00383 0.02150 0.00669 -0.01160 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 0.74384 1.22400 0.97483 1.00990 1.09364 0.92337 1.80170 1.78188 1.80367 0.22775 0.22893 0.22695 0.90611 0.65805 0.93843 0.95207 0.55988 0.94818 0.74383 1.22402 0.97466 1.01030 1.08848 0.92992 1.80174 1.79727 1.78844 0.22795 0.22769 0.22837 0.90436 0.85403 0.74180 0.96674 0.85335 0.68734 1.13238 0.85934 0.94512 0.90710 1.21271 1.23299 0.97500 0.43117 0.44356 0.18850 1.13240 0.85927 0.95277 0.89429 0.97740 1.19302 1.24641 0.13436 0.38040 0.45970 1.13235 0.85930 0.94904 0.90630 1.30072 1.17271 0.95010 0.46139 0.35376 0.14374 1.13255 0.85914 0.97723 0.85908 1.30053 1.05452 1.01715 0.44834 0.21682 0.37336 1.13251 0.85921 0.97188 0.85356 1.06426 1.06286 1.25875 0.30965 0.34931 0.43610 1.15908 0.83128 0.81919 0.69828 1.04689 1.12496 0.95633 0.27040 0.38034 0.09758 1.17447 0.81408 0.75039 0.53044 0.83858 0.91718 0.78308 0.01687 0.12539 0.00121 1.17441 0.81406 0.74729 0.64925 0.74057 0.91685 0.93371 0.04387 0.17044 0.13290 1.17421 0.81433 0.72462 0.69660 0.86826 0.91194 0.94301 0.14156 0.18648 0.24101 1.17436 0.81408 0.74500 0.67914 0.93080 0.94152 0.73650 0.14037 0.18746 0.07029 1.17465 0.81397 0.81067 0.23237 0.83697 0.86386 0.73468 0.04477 0.05071 0.15955 1.17441 0.81400 0.77432 0.25804 0.82893 0.89287 0.82417 0.18107 -0.08142 -0.18085 1.17454 0.81436 0.80065 0.12734 0.84196 0.81454 0.80668 0.08822 0.12437 0.07389 1.17442 0.81393 0.73794 0.73813 0.84937 0.76892 0.93586 0.24376 -0.01929 0.06519 1.17432 0.81413 0.74982 0.52683 0.79868 0.89027 0.94751 0.24513 0.01772 0.15779 1.17436 0.81405 0.75167 0.51866 0.79141 0.89593 0.93816 0.20039 -0.02269 0.14022 1.17437 0.81408 0.75016 0.54201 0.78466 0.94471 0.88991 0.22993 0.17510 -0.04684 1.17447 0.81402 0.74586 0.65675 0.84205 0.88546 0.81527 0.24343 -0.02213 -0.03622 1.17424 0.81443 0.73122 0.70724 0.97535 0.96152 0.75476 0.21295 0.20860 0.07225 0.50980 0.23659 0.50478 0.24377 0.51231 0.26070 0.50784 0.27237 0.50778 0.28055 0.50556 0.22090 0.50846 0.25817 0.50818 0.23042 0.50856 0.20151 0.50673 0.20658 0.51034 0.22311 0.48899 0.17007 0.51135 0.26008 0.51210 0.24514 0.50500 0.22730 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.003179 -0.050289 -0.327860 -0.230022 -0.229416 -0.238710 -0.298087 -0.384341 0.048325 -0.323340 -0.702025 -0.419519 0.277791 0.514452 0.333455 -0.308240 -0.322201 -0.202165 -0.258104 -0.118954 -0.612547 0.253611 0.251452 0.226998 0.219791 0.211672 0.273542 0.233379 0.261396 0.289928 0.286688 0.266550 0.340935 0.228579 0.242756 0.267702 0.00000 1.15084689e-01 -5.91375876e-01 -9.92087779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2925 -1.5031 -2.5216 2.9502 -137.9274 -142.3548 -127.1200 4.4787 6.2166 -6.9596 -2.1266 -6.5541 8.6807 4.4787 6.2166 -6.9596 160.1917 -147.9534 -176.8315 56.9813 -57.6944 -129.1324 22.9841 -11.9387 -54.1366 12.4143 -4281.9795 -1712.8407 -4062.6014 -41.9524 -480.1351 -117.8642 109.2826 -703.2997 95.4928 -999.1712 -1322.0309 -980.5074 6.7918 -235.4684 28.4594 0 -1854.0540117 7.475E-9 1.497E-5 -1.581105,-4.8728148,6.4539198,3.3298325,4.6219203,-5.1743111 C01 [X(C13H15Cl2N1O5)] 0.1150847 -0.5913759 -0.9920878 @ -0.000007139 0.000022985 0.000008109 -0.000001194 -0.000008484 0.000011937 -0.000013228 0.000027979 0.000021373 -0.000011840 -0.000001972 -0.000013875 0.000032670 0.000030712 0.000051894 -0.000001140 -0.000006717 0.000001404 -0.000004119 0.000008540 0.000005699 -0.000002373 0.000002378 0.000017297 0.000011385 -0.000023028 0.000004074 0.000013101 0.000023046 -0.000002667 -0.000004258 0.000004720 -0.000007970 -0.000012252 -0.000038582 -0.000075325 0.000028938 0.000001054 0.000022402 -0.000013733 -0.000000292 -0.000003320 0.000019153 -0.000025238 -0.000039484 0.000001976 -0.000038090 -0.000008306 -0.000003781 0.000002056 0.000002241 -0.000004356 0.000001324 0.000011829 0.000000333 -0.000000930 0.000004246 -0.000007103 0.000010049 -0.000009986 -0.000005960 0.000009890 -0.000002556 0.000001191 0.000000096 -0.000005247 0.000001837 0.000000848 0.000000515 0.000004418 -0.000000074 0.000002445 0.000002181 0.000000766 -0.000002851 -0.000001292 -0.000001028 -0.000005203 -0.000001294 0.000002867 -0.000006855 0.000001007 0.000005113 0.000019481 -0.000007320 0.000006916 0.000017534 0.000004964 0.000000036 -0.000004634 -0.000001155 -0.000001678 0.000001823 -0.000003688 -0.000001163 -0.000000042 -0.000004500 0.000000794 -0.000006567 -0.000006216 -0.000000721 0.000001766 0.000001425 -0.000008257 -0.000007298 -0.000006638 -0.000005917 -0.000003885 321.0487999999998 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000184501 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15Cl2NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.0487999999998 0 1 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16550.inp" -scrdir="/scratch/" chk=000184501-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 000184501 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 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000051 0.099091 0.028405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.579357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.3982892925 256 588 256 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 36 36 36 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 0 321.0487999999998 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551066 0.000000 5.539714 6.567058 0.000000 5.334353 7.875727 2.862555 0.000000 2.948497 6.037913 4.194702 2.969309 0.000000 6.235721 7.191849 3.536408 2.341207 3.479744 0.000000 5.480038 6.901823 2.365952 4.608950 5.370818 5.806514 0.000000 5.052538 4.772937 2.274439 4.724410 4.715763 4.975821 2.354996 0.000000 6.128888 7.982350 1.488497 2.464409 4.646941 3.850080 2.775423 3.639671 0.000000 6.430106 8.425219 2.393675 1.490504 4.310831 2.816842 4.221771 4.626210 1.528583 0.000000 7.540691 8.972087 2.491789 3.835632 6.175002 4.944738 3.194178 4.359580 1.536583 2.533767 0.000000 4.404557 6.929931 4.356059 2.399871 1.469039 2.468753 6.017750 5.388462 4.596659 3.795541 6.057353 0.000000 5.297986 7.204442 3.317729 1.383466 2.512537 1.252332 5.334693 4.815296 3.448101 2.458519 4.783294 1.536021 0.000000 2.798110 4.642735 4.101568 3.794611 1.399064 3.769726 5.184394 3.981498 4.967261 4.886049 6.417272 2.462502 3.163287 0.000000 5.193245 6.054902 1.420141 3.992333 4.651381 4.781131 1.258792 1.372222 2.456727 3.687269 3.163631 5.202791 4.456591 4.316056 0.000000 1.808404 4.095445 4.724441 4.862046 2.393650 5.131182 5.173041 4.023040 5.651942 5.875726 7.051705 3.741228 4.471911 1.421007 4.505199 0.000000 4.110930 4.114027 4.112858 4.165856 2.500359 3.329753 5.559754 3.882511 5.194292 5.028152 6.505975 2.916419 3.223337 1.417712 4.471505 2.441868 0.000000 2.775376 2.789942 5.281928 5.971096 3.702412 5.942155 5.534653 3.984300 6.433165 6.812813 7.699446 4.925437 5.502620 2.466070 4.832552 1.405605 2.835885 0.000000 4.625765 2.798198 4.737558 5.417576 3.772180 4.468653 5.898197 3.834936 6.033202 6.093865 7.200469 4.329126 4.540676 2.458459 4.798016 2.817386 1.414004 2.458127 0.000000 4.083747 1.822991 5.269030 6.183767 4.215671 5.644505 5.873988 3.876254 6.585551 6.887182 7.751168 5.137588 5.507156 2.819853 4.956496 2.419030 2.432385 1.409654 1.405723 0.000000 5.260141 4.366027 3.675419 6.073074 5.658598 6.369213 2.915642 1.465681 4.927627 6.029929 5.513344 6.549518 6.165644 4.762551 2.482302 4.376738 4.742362 3.954097 4.350019 3.932353 0.000000 5.602149 8.153131 2.110891 2.653829 4.505454 4.503516 2.511297 3.865668 1.105585 2.182134 2.183447 4.681172 3.820048 4.950490 2.583846 5.446135 5.464032 6.321527 6.338328 6.707222 4.980350 0.000000 7.036773 8.342499 2.606710 2.125464 4.717103 2.331245 4.754500 4.747328 2.188275 1.103750 2.845493 4.022752 2.506635 5.117238 4.017725 6.225094 4.950880 7.038749 5.935125 6.891041 6.202771 3.103199 0.000000 7.119453 9.499254 3.373221 2.079767 5.027293 3.598987 4.887926 5.622188 2.172351 1.102313 2.769838 4.412367 3.188522 5.784790 4.565704 6.758123 6.027919 7.777699 7.150979 7.931078 6.985711 2.559602 1.814997 0.000000 8.160538 8.999509 2.745347 4.190119 6.569468 4.775387 3.875795 4.548918 2.189983 2.788900 1.104603 6.304307 4.898522 6.706047 3.580601 7.452444 6.561617 8.007502 7.180541 7.865084 5.756051 3.105274 2.653197 3.113689 0.000000 8.130095 9.993409 3.451991 4.136176 6.715033 5.481628 3.994923 5.396936 2.185737 2.807750 1.105782 6.497101 5.239739 7.142757 4.138372 7.806853 7.332469 8.566922 8.135970 8.701737 6.525797 2.543507 3.247715 2.589172 1.795886 0.000000 7.593729 8.868901 2.756987 4.625621 6.629845 5.766982 2.615381 4.113544 2.167598 3.481654 1.101401 6.726912 5.560534 6.734614 2.906040 7.169368 6.866567 7.689478 7.406279 7.786256 5.042417 2.493978 3.833072 3.779727 1.796232 1.787285 0.000000 4.930356 6.788683 5.075180 3.327916 2.132185 2.595118 6.859816 5.917915 5.471467 4.603470 6.878884 1.104780 2.157539 2.708125 5.932071 4.036542 2.778493 5.058498 4.118215 5.068107 7.042115 5.674090 4.611183 5.250451 6.993999 7.368634 7.568284 0.000000 4.682799 7.898785 5.017977 2.597173 2.034811 3.208076 6.531243 6.224765 4.968494 4.059865 6.412639 1.100841 2.169643 3.312531 5.871034 4.415395 3.971581 5.710620 5.374993 6.086547 7.371392 4.901726 4.449614 4.424491 6.759847 6.683694 7.125250 1.810813 0.000000 4.987546 4.960977 4.109850 3.829144 2.791842 2.460933 5.933540 4.349487 5.067157 4.629503 6.322760 2.618491 2.660826 2.190025 4.783614 3.443084 1.093726 3.929311 2.162978 3.416116 5.408550 5.499906 4.372493 5.599090 6.251144 7.100251 6.832534 2.292688 3.710170 0.000000 2.901057 2.931073 6.037979 6.854706 4.565374 6.995546 5.904146 4.530312 7.159141 7.672009 8.375654 5.881367 6.497965 3.453763 5.383461 2.171940 3.928798 1.092939 3.451129 2.186875 4.164488 6.939856 7.968867 8.607914 8.751362 9.235008 8.251741 6.060673 6.583538 5.022250 0.000000 5.719147 2.935482 5.180640 5.991868 4.671197 4.671522 6.500600 4.296605 6.518472 6.519628 7.553405 4.988184 5.017820 3.448246 5.331169 3.910785 2.178439 3.447965 1.093420 2.177149 4.811789 6.972397 6.181776 7.591134 7.375826 8.522099 7.783337 4.637437 6.069415 2.486812 4.354681 0.000000 5.139889 4.339403 2.352383 4.517609 4.385915 4.315321 3.228109 1.021083 3.834908 4.518305 4.657195 4.912938 4.330690 3.534080 2.055592 3.816987 3.123219 3.753514 3.031531 3.358297 2.168258 4.240334 4.453863 5.588459 4.673142 5.707330 4.619206 5.289588 5.854433 3.498554 4.483006 3.379770 0.000000 6.265543 4.377172 4.291129 6.853062 6.546164 6.888873 3.683054 2.131172 5.591576 6.680143 5.979832 7.340145 6.860373 5.562107 3.215988 5.240368 5.305982 4.635566 4.701275 4.332422 1.105546 5.791301 6.706344 7.654861 6.055984 7.035000 5.465230 7.740938 8.225826 5.897337 4.825758 4.934111 2.584851 0.000000 4.592419 3.551876 4.296471 6.332800 5.373595 6.577154 3.657373 2.129482 5.565535 6.536246 6.351679 6.423527 6.296477 4.343290 3.204620 3.697962 4.415852 3.055134 3.888788 3.166474 1.104806 5.523133 6.746024 7.513149 6.638116 7.336720 5.959829 6.843502 7.248368 5.250987 3.123258 4.470914 2.558329 1.797537 0.000000 5.442562 5.305487 3.920812 6.333998 6.105450 6.975853 2.448335 2.086994 4.932166 6.208296 5.388520 7.048386 6.647435 5.381890 2.534394 4.903032 5.574367 4.621743 5.327189 4.845409 1.101397 4.808831 6.524685 7.059454 5.785552 6.318619 4.750700 7.666882 7.760903 6.240368 4.686955 5.864617 3.017298 1.795556 1.794261 0.000000 C13H15Cl2NO5 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 0 321.0487999999998 AuxInfo=1/0/N:11,21,19,17,18,10,12,9,20,16,14,13,15,2,1,8,6,7,5,4,3/CRV:3.3,4.3,5.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36ClClOOOO1O1NCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s9;s5;s4s6s12;s5;s3s7s8;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s11;s11;s12;s12;s17;s18;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113705 0.1813615 0.1546399 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= 13530 NPrTT= 67645 LenC2= 11757 LenP2D= 36465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.86D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 243 243 243 243 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1853.63824701343 -1853.47641359991 0.161833413524 -1853.86887690219 -0.392463302279 -1853.84010243024 0.028774471945 -1853.99764321627 -0.157540786025 -1854.05051633578 -0.052873119514 -1854.05312920787 -0.002612872089 -1854.05373142389 -0.000602216019 -1854.05380935942 -0.000077935537 -1854.05381198652 -0.000002627091 -1854.05394727278 -0.000135286261 -1854.05394759325 -0.000000320468 -1854.05394753449 0.000000058752 -1854.05394792716 -0.000000392664 -1854.05394798522 -0.000000058067 -1854.05394798898 -0.000000003753 -1854.05394798938 -0.000000000399 -1854.05394798939 -0.000000000015 -1854.05394798940 -0.000000000008 -1854.05394799 19 1.847207245831e+03 -8.433170760157e+03 2.700511277045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587832. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 3.40D+02 8.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.36D+02 2.63D+00. 108 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 7.28D-01 8.96D-02. 108 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.62D-04 2.03D-03. 88 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.07D-07 3.09D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.47D-11 3.34D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.45D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.167 -35.547 154.827 10.510 -5.056 172.974 328.475 -83.582 246.964 37.245 -14.317 386.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3462.400S 2017-10-13T23:42:51.000+02:00 -100.71665 -100.71353 -18.82862 -18.82325 -18.79738 -18.78587 -18.74168 -14.02996 -10.05315 -10.04157 -9.99828 -9.99038 -9.98532 -9.98332 -9.97389 -9.97201 -9.94348 -9.94009 -9.93724 -9.92807 -9.89842 -9.19559 -9.19235 -7.02145 -7.01856 -7.00756 -7.00726 -7.00435 -7.00357 -1.03337 -1.00213 -0.99935 -0.95632 -0.92218 -0.85087 -0.83556 -0.80100 -0.76533 -0.74331 -0.71585 -0.69958 -0.67191 -0.65017 -0.64440 -0.58753 -0.57336 -0.55944 -0.53764 -0.52710 -0.51675 -0.50054 -0.47545 -0.46233 -0.45188 -0.44392 -0.43607 -0.42767 -0.41803 -0.41635 -0.40919 -0.40722 -0.40180 -0.39352 -0.38597 -0.37849 -0.37113 -0.36707 -0.35828 -0.35594 -0.35013 -0.34745 -0.33755 -0.33171 -0.32195 -0.31162 -0.30688 -0.30309 -0.28366 -0.28216 -0.27559 -0.27375 -0.25287 -0.24787 -0.24422 -0.22608 -0.21768 -0.21314 -0.08452 -0.06922 -0.05627 -0.04381 -0.00663 -0.00247 0.02394 0.04915 0.05564 0.06865 0.07618 0.07968 0.09483 0.10165 0.10637 0.10878 0.11342 0.11875 0.12637 0.13040 0.13286 0.14198 0.14868 0.15325 0.15914 0.16396 0.16622 0.17410 0.17660 0.17892 0.18809 0.19406 0.20525 0.20849 0.22021 0.23210 0.23775 0.24923 0.26254 0.26492 0.27054 0.27095 0.27948 0.28595 0.29215 0.30813 0.31586 0.32011 0.32564 0.33168 0.33679 0.34502 0.34805 0.34993 0.36049 0.36510 0.36814 0.37423 0.38284 0.38622 0.40151 0.41096 0.41711 0.42180 0.43289 0.43917 0.45037 0.45648 0.46473 0.46967 0.47618 0.48743 0.49935 0.51049 0.52353 0.53254 0.54139 0.57516 0.58054 0.58821 0.59589 0.60036 0.62049 0.62883 0.64280 0.66722 0.68035 0.69301 0.69591 0.71786 0.73055 0.74297 0.74806 0.76269 0.78472 0.79655 0.80081 0.82271 0.82627 0.85066 0.85330 0.86237 0.87861 0.88779 0.89785 0.92099 0.92512 0.94834 0.96276 0.97131 0.97407 0.98132 0.98736 1.00945 1.03059 1.04234 1.06172 1.07145 1.08398 1.10218 1.10860 1.12011 1.13159 1.14393 1.15703 1.16979 1.21514 1.21947 1.26622 1.27488 1.29448 1.31586 1.34724 1.40409 1.42257 1.65681 1.67339 1.73091 1.74038 1.80322 5.86287 5.87244 5.89080 5.89540 5.90407 5.90861 8.76360 8.85782 22.22968 22.36035 22.38158 22.46247 22.48517 22.54648 22.55059 22.55455 22.58685 22.61466 22.62007 22.66139 22.75028 31.47947 41.48780 41.51248 41.52726 41.53862 41.54528 217.65790 217.76943 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 Cl Cl O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.003199 -0.050218 -0.327887 -0.230026 -0.229264 -0.238713 -0.298114 -0.384375 0.048419 -0.323171 -0.702021 -0.419377 0.277694 0.513716 0.333491 -0.308295 -0.321457 -0.202179 -0.258016 -0.119116 -0.612435 0.253568 0.251402 0.226938 0.219783 0.211673 0.273540 0.233362 0.261387 0.289795 0.286673 0.266538 0.340933 0.228562 0.242714 0.267675 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 Cl Cl O O O O O N C C C C C C C C C C C C C -0.003199 -0.050218 -0.327887 -0.230026 -0.229264 -0.238713 -0.298114 -0.043442 0.301986 0.155169 0.002975 0.075372 0.277694 0.513716 0.333491 -0.308295 -0.031662 0.084495 0.008522 -0.119116 0.126516 0.00000 6.23567367e-01 -4.69800182e-01 -8.58536060e-01 2.08167404e+02 -3.55467034e+01 1.54826523e+02 1.05097889e+01 -5.05562603e+00 1.72973907e+02 -6.2764 -5.0778 -0.6807 -0.0028 -0.0024 -0.0021 12.2073 20.7611 27.4397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7060 20.6994 27.4050 41.5255 52.0912 62.8087 71.8108 80.5646 89.0472 116.5299 139.8547 152.1322 168.1486 172.1326 173.7034 193.9236 215.2693 225.2626 282.6849 289.5547 312.3340 324.8246 343.9869 359.1851 386.4337 394.7096 412.6908 442.1389 466.5498 493.6223 533.4574 548.8690 588.9010 590.1510 617.1184 670.3611 679.0681 697.5529 703.4024 722.0898 794.8924 796.3330 808.8115 814.8826 861.9330 889.4681 917.9097 934.1196 936.5337 962.0802 981.3683 1007.3073 1031.5686 1067.2121 1085.3079 1095.4371 1116.7438 1125.2387 1146.4604 1150.4160 1159.1927 1184.9883 1206.5005 1230.6062 1245.2838 1257.9771 1266.2361 1292.3182 1339.7511 1348.1468 1363.0890 1364.4526 1385.9983 1387.2725 1428.8775 1448.1670 1454.1960 1461.1133 1464.3059 1464.7395 1482.3162 1485.9751 1516.5162 1570.1429 1590.7911 1632.9566 1679.6559 2984.3974 2991.8520 3028.3312 3032.6157 3038.9008 3063.5145 3085.8279 3112.2269 3114.8781 3115.2456 3115.3370 3157.9225 3176.7825 3179.6637 3562.8826 8.2188 5.6338 7.4936 5.0162 4.8700 8.7633 2.4158 2.9266 2.0643 6.4175 4.5090 6.3352 4.4775 4.2059 11.1237 3.5495 1.5948 2.9622 4.0196 3.1294 3.8591 6.6366 5.9422 8.0201 12.0948 3.4760 3.1798 3.3737 3.7818 3.4852 5.7652 4.2512 1.3013 2.9490 7.3058 5.0466 6.4727 11.0254 4.2597 7.1777 7.1289 3.8628 2.6220 1.7966 1.3779 2.3629 3.6573 1.5833 1.3408 3.1040 6.2130 2.4167 4.1011 2.9630 2.6627 5.2775 2.0241 1.3024 1.6913 1.5046 1.7958 2.2996 2.1427 3.5169 1.1497 1.3600 1.4108 1.4054 1.2304 1.4196 2.8383 1.5884 5.4058 1.2164 1.1676 1.0978 1.0802 1.1915 1.1637 2.3532 1.0453 1.0452 1.4497 7.4103 7.4802 9.4501 8.9228 1.0351 1.0367 1.0603 1.0673 1.0758 1.1022 1.0992 1.1074 1.0988 1.1042 1.1003 1.0892 1.0958 1.0942 1.0775 0.0007 0.0014 0.0033 0.0051 0.0078 0.0204 0.0073 0.0112 0.0096 0.0513 0.0520 0.0864 0.0746 0.0734 0.1977 0.0786 0.0435 0.0886 0.1892 0.1546 0.2218 0.4126 0.4143 0.6096 1.0641 0.3191 0.3191 0.3886 0.4850 0.5003 0.9666 0.7546 0.2659 0.6051 1.6393 1.3362 1.7586 3.1608 1.2418 2.2050 2.6539 1.4432 1.0106 0.7029 0.6031 1.1014 1.8156 0.8140 0.6929 1.6928 3.5254 1.4448 2.5713 1.9883 1.8479 3.7313 1.4873 0.9716 1.3097 1.1732 1.4218 1.9025 1.8377 3.1379 1.0504 1.2680 1.3328 1.3829 1.3012 1.5201 3.1071 1.7424 6.1183 1.3793 1.4045 1.3565 1.3459 1.4987 1.4701 2.9746 1.3532 1.3598 1.9643 10.7638 11.1529 14.8469 14.8317 5.4319 5.4675 5.7292 5.7830 5.8534 6.0946 6.1667 6.3199 6.2814 6.3139 6.2915 6.3995 6.5159 6.5181 8.0586 0.1613 0.4943 0.7058 1.2892 5.1325 2.1391 0.7058 0.1041 4.8314 0.6344 2.8856 2.5866 0.6744 1.7064 2.0850 1.5814 0.9569 1.7891 17.4552 6.2556 2.6659 6.4582 11.6888 1.8820 1.6726 4.4107 12.1177 7.4571 5.2447 0.9480 5.6071 6.5331 167.4505 12.2594 38.0947 6.6048 24.4201 27.2068 0.3608 21.9128 27.2110 9.8957 49.7217 29.8515 24.6629 28.0068 50.3207 2.8307 3.1687 18.2990 58.4873 58.6617 72.1425 11.6854 61.9948 172.6264 15.3978 0.3162 6.4225 40.8779 16.2273 138.3666 183.3460 96.6568 6.1308 32.2257 128.8839 5.2781 9.3554 3.2564 17.5547 16.4567 3.0395 27.6886 34.3409 17.1838 17.7531 30.8982 96.0461 181.7825 11.2608 12.4989 118.1103 25.3465 8.3368 145.5026 284.3771 54.9159 18.9785 31.1596 22.0588 14.0585 33.4988 22.7383 12.9697 2.7842 5.1629 7.5234 1.4302 1.3609 0.3408 39.6052 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.12 0.01 0.17 0.14 0.10 -0.10 0.04 -0.02 -0.11 0.02 0.03 -0.01 -0.15 -0.03 0.09 -0.14 -0.02 -0.15 0.08 -0.07 -0.08 0.10 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