Gaussian 09 GINC-KIMIK2157 CBGUSER 000005472 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.67449999999985 0 1 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27674.inp" -scrdir="/scratch/" chk=000005472.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005472 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 35 32 14 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 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 8 12 4 5 9 6 18 19 7 20 21 8 22 23 8 11 10 24 25 13 14 12 26 27 15 16 28 17 29 17 30 31 1.7259 1.6982 1.714 1.4781 1.4804 1.463 1.5418 1.0986 1.097 1.4993 1.0946 1.0975 1.4931 1.0957 1.0972 1.3799 1.4272 1.5057 1.0964 1.1001 1.3892 1.3896 1.3791 1.0825 1.0809 1.395 1.395 1.0865 1.3948 1.0871 1.3947 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 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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 8 2 2 6 3 3 3 10 10 24 9 9 13 7 7 12 2 2 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 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 14 14 14 15 15 15 16 16 16 17 17 17 12 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 11 11 6 7 7 10 24 25 24 25 25 13 14 14 12 26 26 11 27 27 10 15 15 16 28 28 17 29 29 17 30 30 16 31 31 91.5262 111.615 110.5283 110.028 111.1558 110.2602 110.5233 109.9087 107.7528 107.1272 110.0982 111.0675 111.7048 105.7296 108.5829 109.4553 109.9058 109.507 109.4287 111.1246 108.9352 107.8984 121.9052 126.9025 111.1765 123.1864 113.1052 123.687 111.865 110.7543 110.5282 110.1707 109.1386 104.0992 121.2598 117.9562 120.784 112.1062 124.7156 123.1779 112.0847 120.3143 127.601 121.6979 118.6954 119.6067 119.6029 121.5766 118.8112 120.0025 120.9093 119.0882 120.0028 120.0023 119.9944 120.0011 120.0069 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 8 8 3 3 24 24 25 25 9 9 14 14 9 9 13 13 7 7 26 26 1 1 10 10 10 10 28 28 13 13 29 29 14 14 30 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 11 27 6 18 19 6 18 19 7 20 21 7 20 21 10 24 25 10 24 25 8 22 23 8 22 23 8 22 23 8 11 8 11 8 11 2 7 2 7 2 7 2 6 2 6 12 26 12 26 13 14 13 14 13 14 1 15 1 15 16 28 16 28 2 27 2 27 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -178.6396 -0.2721 0.0911 -179.8313 65.9933 -56.1514 -174.4047 -171.2053 66.6501 -51.6033 -51.8646 -168.6282 68.8582 -174.9513 68.2851 -54.2285 176.2777 52.952 -61.8869 -60.0007 176.6736 61.8348 -43.8181 -166.1565 75.7646 78.5302 -43.8082 -161.887 -165.0577 72.6039 -45.4749 20.8139 -160.7618 140.862 -40.7138 -101.7669 76.6574 -168.0896 13.715 -46.715 135.0896 72.027 -106.1684 179.0244 -2.6175 0.3756 178.7337 -178.8699 0.9561 -0.3044 179.5216 -89.993 90.006 33.6619 -146.3392 147.3767 -32.6244 0.0024 179.9798 -179.9966 -0.0192 -179.987 1.1325 0.012 -178.8685 0.1045 -179.98 -179.7246 0.1909 179.9985 -0.0272 0.0204 179.9947 -0.0061 -179.7586 178.9055 -0.8471 -0.0147 179.9261 -179.9895 -0.0487 0.0075 -179.9333 179.76 -0.1807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8553 LenP2D= 27550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00291 0.00680 0.00803 0.01185 0.01362 0.01574 0.01601 0.01862 0.02033 0.02150 0.02156 0.02159 0.02161 0.02165 0.02181 0.02190 0.02195 0.02235 0.03425 0.04100 0.04407 0.04912 0.05533 0.05605 0.06145 0.06676 0.06877 0.08236 0.08755 0.09033 0.09896 0.10013 0.10098 0.11908 0.13466 0.14891 0.15996 0.16001 0.16002 0.16004 0.16216 0.17034 0.18082 0.20100 0.21115 0.22021 0.22623 0.22688 0.24092 0.24419 0.24806 0.25177 0.25671 0.27141 0.27841 0.31484 0.31773 0.32123 0.33221 0.33729 0.33802 0.33929 0.33963 0.34025 0.34033 0.34132 0.34178 0.34302 0.34582 0.35029 0.35182 0.35260 0.35376 0.35413 0.35763 0.35925 0.38058 0.40857 0.42368 0.43006 0.44450 0.46481 0.46706 0.47321 0.47799 0.51645 RFO step: Lambda=-3.64506476D-08. 1 2 0.00069595 0.00000028 0.00000017 0.00000007 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 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 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 3.45870 3.41666 3.40080 2.79576 2.79355 2.79323 2.92782 2.11584 2.08743 2.86277 2.09229 2.12506 2.84365 2.09211 2.09237 2.61720 2.73314 2.87808 2.08854 2.11608 2.67497 2.68099 2.61442 2.06699 2.05634 2.65992 2.67005 2.07348 2.67249 2.06726 2.67000 2.06945 2.06961 1.57229 1.99237 2.00569 1.97080 1.92396 1.96068 1.88656 1.90185 1.90796 1.88182 1.94710 1.89283 1.94186 1.91865 1.90366 1.85761 1.88912 1.91439 1.90359 1.94857 1.92893 1.87896 2.11621 2.18603 1.98092 2.16789 1.94199 2.17330 1.95220 1.87736 1.95695 1.90512 1.89672 1.87328 2.13519 2.10909 2.03890 1.98307 2.15674 2.14336 1.94648 2.07956 2.25713 2.09156 2.04869 2.14280 2.12478 2.06440 2.09400 2.07727 2.09648 2.10942 2.08984 2.09529 2.09806 2.09271 2.08620 2.10426 3.13890 -0.00490 0.00180 3.13989 1.13575 -0.98893 -3.06302 -2.83033 1.32817 -0.74592 -0.75221 -2.86777 1.37805 -3.08577 1.08185 -0.95551 2.67357 0.58176 -1.47379 -1.28245 2.90891 0.85337 -0.86324 -2.99307 1.23624 1.29596 -0.83388 -2.88775 -2.93461 1.21874 -0.83513 0.18469 -2.96604 2.28517 -0.86556 -1.96744 1.16502 -2.80253 0.34157 -0.69380 2.45030 1.39708 -1.74201 3.14025 -0.00356 0.00679 -3.13702 -3.13865 0.00898 -0.00557 -3.14113 -1.29193 1.84483 0.78352 -2.36290 2.82139 -0.32503 -0.03361 3.12601 3.11263 -0.01094 -3.12530 0.01821 0.01173 -3.12796 0.00163 -3.13600 3.13724 -0.00039 -3.12142 0.01451 0.00257 3.13850 -0.00428 3.13853 3.13537 -0.00500 0.00543 -3.14072 -3.13045 0.00658 -0.00460 -3.14158 3.13578 -0.00121 0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00019 0.00012 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00008 0.00001 -0.00006 -0.00001 -0.00005 -0.00009 0.00003 -0.00006 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00014 0.00002 -0.00015 0.00002 0.00001 0.00008 -0.00006 0.00000 -0.00004 -0.00002 0.00005 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00006 -0.00003 0.00009 -0.00012 0.00006 0.00004 0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00010 0.00011 -0.00007 -0.00002 0.00009 -0.00004 0.00002 0.00002 -0.00006 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00011 0.00007 -0.00005 0.00003 0.00017 0.00023 0.00022 -0.00018 -0.00013 -0.00013 -0.00045 -0.00043 -0.00046 -0.00018 -0.00016 -0.00019 0.00016 0.00017 0.00016 -0.00019 -0.00018 -0.00019 0.00017 0.00017 0.00015 0.00016 0.00016 0.00014 0.00006 0.00007 0.00005 0.00044 0.00048 0.00047 0.00051 0.00044 0.00048 -0.00028 -0.00023 -0.00031 -0.00026 -0.00031 -0.00026 -0.00003 -0.00007 -0.00007 -0.00011 -0.00001 -0.00003 0.00003 0.00001 0.00051 0.00045 0.00052 0.00046 0.00052 0.00045 -0.00032 -0.00012 -0.00025 -0.00005 0.00007 0.00002 0.00001 -0.00005 0.00003 -0.00007 0.00004 -0.00005 0.00026 0.00020 0.00006 0.00001 0.00002 0.00001 0.00008 0.00006 -0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00007 0.00002 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00007 -0.00005 -0.00008 -0.00001 0.00008 0.00001 0.00006 -0.00007 0.00002 -0.00002 -0.00006 0.00003 0.00010 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00004 -0.00005 0.00005 0.00000 -0.00007 0.00001 0.00006 0.00002 0.00009 -0.00009 0.00006 0.00002 -0.00010 0.00003 -0.00005 0.00002 -0.00003 -0.00002 0.00006 0.00005 -0.00011 0.00006 0.00005 -0.00006 0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00006 -0.00004 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00008 0.00011 -0.00002 0.00016 0.00015 0.00013 0.00024 0.00023 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0.00000 0.00002 -0.00008 0.00007 -0.00001 -0.00009 0.00002 0.00010 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00011 0.00007 0.00004 -0.00013 -0.00002 0.00015 -0.00010 0.00015 -0.00005 0.00008 0.00007 -0.00014 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00005 0.00004 -0.00021 0.00017 -0.00001 -0.00008 0.00010 -0.00007 0.00008 -0.00001 -0.00008 0.00009 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00014 0.00015 0.00005 0.00002 0.00033 0.00038 0.00035 0.00006 0.00010 0.00008 -0.00077 -0.00065 -0.00080 -0.00055 -0.00044 -0.00059 -0.00051 -0.00065 -0.00054 -0.00083 -0.00096 -0.00086 0.00025 0.00031 0.00026 0.00016 0.00022 0.00017 0.00019 0.00025 0.00020 0.00067 0.00089 0.00065 0.00087 0.00073 0.00095 -0.00036 -0.00037 -0.00042 -0.00043 -0.00040 -0.00041 -0.00011 -0.00010 -0.00031 -0.00030 0.00015 -0.00006 0.00036 0.00015 0.00059 0.00043 0.00077 0.00060 0.00069 0.00052 -0.00035 -0.00034 -0.00019 -0.00017 0.00020 0.00014 0.00004 -0.00002 -0.00024 -0.00020 -0.00003 0.00001 0.00016 0.00021 0.00015 0.00019 0.00011 0.00007 0.00017 0.00014 0.00001 0.00002 -0.00003 -0.00002 -0.00014 -0.00014 -0.00010 -0.00011 3.45891 3.41686 3.40088 2.79573 2.79358 2.79324 2.92788 2.11580 2.08741 2.86281 2.09226 2.12501 2.84361 2.09207 2.09236 2.61713 2.73314 2.87807 2.08854 2.11600 2.67486 2.68099 2.61435 2.06698 2.05633 2.65986 2.67003 2.07345 2.67250 2.06723 2.66996 2.06944 2.06960 1.57222 1.99220 2.00572 1.97072 1.92393 1.96061 1.88662 1.90187 1.90796 1.88184 1.94702 1.89290 1.94185 1.91856 1.90368 1.85770 1.88911 1.91436 1.90364 1.94853 1.92892 1.87900 2.11610 2.18610 1.98096 2.16776 1.94198 2.17345 1.95209 1.87751 1.95689 1.90520 1.89679 1.87314 2.13522 2.10906 2.03890 1.98307 2.15669 2.14341 1.94652 2.07935 2.25730 2.09155 2.04860 2.14290 2.12471 2.06448 2.09399 2.07719 2.09657 2.10941 2.08989 2.09528 2.09802 2.09271 2.08624 2.10422 3.13904 -0.00476 0.00185 3.13990 1.13608 -0.98856 -3.06267 -2.83028 1.32827 -0.74584 -0.75297 -2.86842 1.37725 -3.08632 1.08141 -0.95610 2.67306 0.58111 -1.47433 -1.28328 2.90795 0.85251 -0.86299 -2.99276 1.23650 1.29611 -0.83366 -2.88759 -2.93442 1.21900 -0.83493 0.18536 -2.96514 2.28582 -0.86468 -1.96671 1.16597 -2.80289 0.34120 -0.69422 2.44986 1.39667 -1.74243 3.14014 -0.00366 0.00648 -3.13732 -3.13850 0.00892 -0.00521 -3.14098 -1.29134 1.84526 0.78429 -2.36230 2.82208 -0.32451 -0.03396 3.12567 3.11244 -0.01111 -3.12509 0.01835 0.01177 -3.12797 0.00140 -3.13619 3.13721 -0.00038 -3.12125 0.01472 0.00272 3.13869 -0.00417 3.13861 3.13554 -0.00486 0.00545 -3.14070 -3.13048 0.00656 -0.00473 3.14146 3.13567 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.003722 0.000696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.977001e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 8 12 4 5 9 6 18 19 7 20 21 8 22 23 8 11 10 24 25 13 14 12 26 27 15 16 28 17 29 17 30 31 1.8303 1.808 1.7996 1.4795 1.4783 1.4781 1.5493 1.1197 1.1046 1.5149 1.1072 1.1245 1.5048 1.1071 1.1072 1.385 1.4463 1.523 1.1052 1.1198 1.4155 1.4187 1.3835 1.0938 1.0882 1.4076 1.4129 1.0972 1.4142 1.0939 1.4129 1.0951 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 8 2 2 6 3 3 3 10 10 24 9 9 13 7 7 12 2 2 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 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 14 14 14 15 15 15 16 16 16 17 17 17 12 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 11 11 6 7 7 10 24 25 24 25 25 13 14 14 12 26 26 11 27 27 10 15 15 16 28 28 17 29 29 17 30 30 16 31 31 90.0856 114.1544 114.9174 112.9186 110.2345 112.3384 108.0919 108.9682 109.3179 107.8203 111.5606 108.4511 111.2604 109.9304 109.0715 106.4329 108.2388 109.6863 109.0679 111.6446 110.5194 107.6565 121.2499 125.2502 113.4981 124.2107 111.268 124.5211 111.8526 107.5649 112.1248 109.1552 108.674 107.3308 122.3371 120.842 116.8204 113.6218 123.5718 122.8054 111.5252 119.1502 129.3243 119.8378 117.3811 122.7734 121.7411 118.2813 119.9775 119.0187 120.1196 120.8608 119.7388 120.051 120.2101 119.9037 119.5304 120.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 20 20 21 21 4 4 22 22 23 23 5 5 11 11 5 5 8 8 3 3 24 24 25 25 9 9 14 14 9 9 13 13 7 7 26 26 1 1 10 10 10 10 28 28 13 13 29 29 14 14 30 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 11 27 6 18 19 6 18 19 7 20 21 7 20 21 10 24 25 10 24 25 8 22 23 8 22 23 8 22 23 8 11 8 11 8 11 2 7 2 7 2 7 2 6 2 6 12 26 12 26 13 14 13 14 13 14 1 15 1 15 16 28 16 28 2 27 2 27 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 179.8458 -0.281 0.1032 179.9022 65.0737 -56.6617 -175.4982 -162.1662 76.0983 -42.7382 -43.0983 -164.3114 78.9565 -176.8013 61.9856 -54.7465 153.1845 33.3322 -84.4419 -73.4792 166.6685 48.8944 -49.46 -171.4904 70.8312 74.2528 -47.7776 -165.456 -168.1408 69.8289 -47.8495 10.582 -169.9413 130.9306 -49.5927 -112.726 66.7507 -160.5731 19.5703 -39.7516 140.3918 80.0465 -99.8101 179.923 -0.2042 0.3891 -179.7382 -179.8315 0.5142 -0.3194 -179.9736 -74.0224 105.701 44.8926 -135.3841 161.6536 -18.6231 -1.9255 179.1071 178.3407 -0.6268 -179.0662 1.0432 0.6719 -179.2187 0.0936 -179.6795 179.7509 -0.0222 -178.844 0.8315 0.1473 179.8228 -0.2451 179.8247 179.6437 -0.2865 0.3114 -179.9499 -179.3616 0.3771 -0.2633 180.0007 179.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.67449999999985 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.486274 0.000000 3.635089 4.462814 0.000000 4.547387 4.103845 1.478058 0.000000 4.704867 4.011726 1.480376 2.447082 0.000000 5.442631 2.808728 2.491328 1.541800 3.001154 0.000000 5.702803 2.574363 2.442296 2.816560 1.499302 2.533553 0.000000 5.999077 1.698229 2.784472 2.484737 2.517730 1.493059 1.379914 0.000000 3.082753 5.903209 1.463005 2.416945 2.411509 3.785289 3.736392 4.216035 0.000000 2.725527 6.674403 2.459295 3.767082 2.889332 4.940918 4.296961 5.078735 1.505662 0.000000 6.815515 2.572333 3.799942 4.231530 2.618137 3.746816 1.427227 2.316039 5.002539 5.311793 0.000000 7.732514 1.713951 4.719717 4.826338 3.773003 3.916222 2.328148 2.444721 6.059307 6.515482 1.379088 0.000000 1.725944 7.362160 3.306665 4.581477 3.928927 5.614036 5.162351 5.834734 2.523442 1.389213 6.129351 7.258184 0.000000 4.016403 7.042339 3.263580 4.575585 3.065858 5.696572 4.495331 5.543599 2.481859 1.389581 5.247272 6.574712 2.415956 0.000000 2.690192 8.311023 4.529075 5.889749 4.862517 6.843975 6.056065 6.883346 3.798403 2.406429 6.805634 7.987372 1.395024 2.789673 0.000000 4.515412 8.029181 4.497744 5.885172 4.196187 6.911867 5.498665 6.638437 3.770893 2.406653 6.023576 7.371961 2.789748 1.394968 2.415802 0.000000 3.992749 8.614326 5.015979 6.442907 4.972913 7.414026 6.202331 7.238290 4.284067 2.778812 6.758302 8.039355 2.416097 2.415959 1.394810 1.394702 0.000000 5.336819 4.411633 2.125156 1.098637 2.674805 2.176639 3.099516 2.887587 2.728413 4.132661 4.423255 5.044202 5.163245 4.705482 6.440163 6.079337 6.828199 0.000000 4.242998 4.929888 2.127202 1.097005 3.400359 2.147556 3.858470 3.403388 2.613050 4.017561 5.275270 5.812569 4.626330 5.036671 6.005222 6.326721 6.736016 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4.056486 4.845555 4.350797 4.527680 4.877294 6.031646 6.033726 7.011832 7.010878 3.088208 2.428991 4.179283 4.414066 1.787522 0.000000 2.823553 6.528837 2.095786 2.545021 3.384602 3.934962 4.557026 4.727911 1.105209 2.155389 5.922640 6.899461 2.781331 3.348430 4.146464 4.550462 4.868242 3.020255 2.181014 3.751253 3.649609 4.622686 4.067727 0.000000 4.226837 6.471458 2.164598 2.995502 2.683475 4.418655 4.100459 4.715190 1.119780 2.159998 5.252805 6.422906 3.453572 2.639384 4.625558 4.044277 4.856170 3.022450 3.231632 3.000369 2.446662 5.151886 4.869473 1.792406 0.000000 7.143932 3.698196 4.350734 4.992539 2.943597 4.769338 2.244516 3.396522 5.366467 5.660623 1.093801 2.179490 6.437101 5.651904 7.111470 6.397426 7.087219 5.063732 6.054661 2.895321 3.087859 5.497824 5.295465 6.326452 5.411045 0.000000 8.485072 2.516053 5.886375 5.976230 4.818923 5.077490 3.425165 3.612272 7.219337 7.714745 2.237454 1.088166 8.260140 8.011039 9.006004 8.774178 9.242510 6.053231 7.003980 5.073415 5.147640 5.433915 5.525830 7.973622 7.433565 2.666806 0.000000 4.981018 7.556395 3.633703 4.943672 3.464333 6.083740 4.927252 5.960293 2.740820 2.166059 5.656249 7.008215 3.407769 1.097240 3.916050 2.179352 3.439030 5.127886 5.311109 2.972547 3.262616 7.006739 6.377119 3.625153 2.371024 5.390370 7.871939 0.000000 2.879523 8.697859 5.264189 6.359215 5.911886 6.924159 6.861464 7.265129 4.747745 3.460910 7.763472 8.716817 2.173326 3.912647 1.093948 3.444305 2.187213 7.274733 6.175534 5.290108 6.651376 7.910457 6.367652 4.864246 5.584059 7.880311 9.588777 5.009817 0.000000 5.725996 9.171278 5.550804 6.988377 5.359307 7.923766 6.644159 7.715670 4.736654 3.460221 7.141175 8.459375 3.896513 2.178375 3.441271 1.095105 2.180056 7.397070 7.268768 4.484911 5.439714 8.955246 7.957783 5.477071 4.721976 6.705437 9.200311 2.509580 4.353945 0.000000 4.948807 9.664818 6.173525 7.543097 6.344573 8.263410 7.455879 8.257908 5.478308 3.955404 8.073325 9.220922 3.423709 3.441071 2.173998 2.183922 1.095193 8.254018 7.606204 5.452151 6.817872 9.326464 7.953715 5.942935 5.930851 7.844454 9.983029 4.350342 2.515214 2.520862 0.000000 0.7205833 0.2042385 0.1825901 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= 208 208 208 209 209 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 47368 LenC2= 8512 LenP2D= 27294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1453.35633134568 -1453.41425773027 -0.057926384595 -1453.68580582087 -0.271548090591 -1453.68845186445 -0.002646043586 -1453.72782789127 -0.039376026816 -1453.72826198382 -0.000434092558 -1453.72832742036 -0.000065436539 -1453.72834218546 -0.000014765097 -1453.72834363007 -0.000001444608 -1453.72831914212 0.000024487953 -1453.72831937925 -0.000000237138 -1453.72831920733 0.000000171922 -1453.72831958232 -0.000000374991 -1453.72831958781 -0.000000005482 -1453.72831958821 -0.000000000403 -1453.72831958819 0.000000000019 -1453.72831958821 -0.000000000025 -1453.72831959 17 1.449551412231e+03 -6.176550922025e+03 1.896670562935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.18967771e-01 -4.13956601e-01 -7.31739147e-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 17 16 7 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 -0.005500819 0.037918458 0.020378648 -0.053454980 0.019687241 0.018606496 -0.000902139 0.000793137 0.004761468 -0.005896062 -0.000226391 0.009709424 -0.012870841 0.003254719 0.018916609 0.003759562 -0.000675185 -0.000164417 -0.003592106 0.001878741 -0.003129666 0.037239612 0.021185310 -0.016525858 0.007111881 0.005603110 -0.002947088 -0.021104060 0.020595899 -0.014526337 0.002010670 -0.005802934 -0.001072559 0.000613049 -0.037995624 0.002050060 0.011280484 -0.029126159 -0.006398502 0.010488137 -0.013378798 -0.003686598 0.009990413 0.000179537 0.011491577 0.001538673 -0.012965645 -0.007258065 0.006234387 -0.006348798 0.002930340 -0.004209160 -0.001767207 -0.013288733 0.006318991 0.002961533 0.001192209 0.009477852 -0.000227504 -0.001477574 0.003720700 -0.003724908 -0.014568567 -0.004792054 0.005220556 -0.003196857 0.001444255 0.005126005 0.004854876 -0.001841057 0.005863244 0.006308365 -0.000247649 -0.005278435 -0.014160231 0.003262172 -0.006155396 -0.000361958 -0.003114544 -0.003228653 0.001451828 -0.004743437 0.002165317 -0.004357785 0.002058137 0.003381833 0.004438100 0.001109443 -0.005766538 -0.002787819 0.004610488 -0.003146465 0.002818611 0.053454980 0.012297152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1453.75193282756 -1453.75194091473 -0.000008087171 -1453.75194087466 0.000000040068 -1453.75194096918 -0.000000094523 -1453.75194097539 -0.000000006204 -1453.75194097719 -0.000000001798 -1453.75194097719 -0.000000000009 -1453.75194097721 -0.000000000018 -1453.75194098 8 1.448305662838e+03 -6.136298769048e+03 1.877402344508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269755447. IVT= 159852 IEndB= 159852 NGot= 2818572288 MDV= 2553785922 LenX= 2553785922 LenY= 2553739685 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= 23005 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 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 -100.700066 -88.105602 -13.993180 -9.967566 -9.933078 -9.929837 -9.927456 -9.925472 -9.924878 -9.921513 -9.920303 -9.920269 -9.919068 -9.917193 -9.906203 -9.905732 -9.903267 -9.179063 -7.707179 -7.004709 -6.991290 -6.990700 -5.729089 -5.724358 -5.718765 -0.851889 -0.809632 -0.794641 -0.759139 -0.718751 -0.698561 -0.684273 -0.669975 -0.646565 -0.621729 -0.580329 -0.557363 -0.547449 -0.528794 -0.505635 -0.465602 -0.454389 -0.449327 -0.433995 -0.420742 -0.415263 -0.409814 -0.400666 -0.385668 -0.373613 -0.373436 -0.365587 -0.355289 -0.346967 -0.339069 -0.330615 -0.325331 -0.316117 -0.309650 -0.305501 -0.300133 -0.289220 -0.287247 -0.265519 -0.236796 -0.221255 -0.213897 -0.191975 -0.164828 -0.051298 -0.048921 -0.036993 -0.013829 0.007191 0.029928 0.055267 0.076610 0.094279 0.094660 0.103410 0.106863 0.117314 0.122543 0.125091 0.132121 0.134661 0.137839 0.149608 0.154173 0.164817 0.165925 0.179087 0.183267 0.188976 0.192972 0.205121 0.209261 0.215243 0.232687 0.240937 0.251967 0.259253 0.263764 0.276922 0.286108 0.290525 0.299506 0.307214 0.311042 0.320157 0.326498 0.333715 0.338955 0.341379 0.349468 0.352378 0.355970 0.360957 0.368924 0.374615 0.375379 0.384730 0.388196 0.396460 0.405024 0.408269 0.417232 0.426313 0.439070 0.452300 0.457015 0.464860 0.469729 0.475870 0.499726 0.506078 0.527454 0.534374 0.540504 0.547515 0.566038 0.581072 0.589786 0.598358 0.605767 0.618474 0.634330 0.650633 0.677444 0.686789 0.704481 0.716813 0.726622 0.739211 0.767495 0.803036 0.816422 0.836157 0.862687 0.873496 0.884456 0.906121 0.918424 0.931018 0.944568 0.959497 0.971002 0.986219 0.993143 1.006210 1.032998 1.064606 1.095842 1.113001 1.123311 1.134735 1.149716 1.158645 1.162625 1.172887 1.189674 1.212025 1.282821 1.315765 1.350188 1.403727 1.451077 1.486808 1.581790 5.103240 5.129459 5.245455 5.889275 5.917548 5.947034 7.442519 8.857656 22.295162 22.382256 22.506167 22.520423 22.561028 22.567457 22.613594 22.632284 22.654143 22.661747 22.675363 22.700051 22.759004 22.772066 31.537620 191.703110 217.764760 137.016862 121.095973 22.049022 15.955412 15.957192 15.954606 15.957179 15.958731 15.954291 15.954638 15.956141 15.955797 15.954881 15.955889 15.954277 15.956697 15.955299 21.398190 18.392027 20.479265 20.497226 20.497684 17.454034 17.460048 17.470200 1.688359 1.828065 1.733084 2.303294 1.519394 1.574212 1.769693 1.997875 1.806636 1.692296 1.504600 1.489075 1.630985 1.562027 1.468922 1.194643 1.273126 1.202209 1.360823 1.460859 1.236734 1.242238 1.300905 1.542453 1.193963 1.228281 1.311494 1.340148 1.216315 1.288660 1.391979 1.465343 1.483371 1.489920 1.588734 1.278580 1.723398 1.818153 2.357437 1.198736 1.657348 1.619861 1.230263 1.696779 1.481957 1.486776 1.611910 2.656024 1.910358 1.447105 2.136592 1.754704 1.275289 1.218286 1.266395 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0.23961 0.18258 0.20828 -0.80034 0.43089 0.10652 0.20842 0.61935 0.24866 0.02219 0.24814 -0.90537 0.84024 -0.22439 -1.11807 -0.78272 -1.85735 0.03016 0.79703 -0.67958 0.07490 -0.42213 2.61447 1.84180 0.08372 -0.03057 0.34006 -2.04463 1.25572 0.32419 -0.00025 0.00283 0.00154 -0.00141 -0.06484 0.02869 0.01488 -0.14041 -0.08838 0.03713 -0.05006 -0.08465 0.07114 0.01345 0.02026 -0.00053 0.00513 -0.04062 0.07228 0.00790 -0.01873 -0.02564 0.01008 0.00295 -0.03129 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74383 1.22402 0.97471 1.00992 1.08862 0.92774 1.80130 1.78736 1.79886 0.22755 0.22869 0.22779 0.90332 0.72531 0.87189 0.93796 0.68879 0.89610 0.74105 1.22734 0.97793 1.00735 1.08858 0.85375 1.79800 1.79290 1.80473 0.21055 0.21112 0.20984 0.69872 0.63572 0.78040 0.53957 0.39569 0.78380 1.15933 0.83097 0.82557 0.73257 0.90854 0.89835 1.22034 0.08818 0.02961 0.39792 1.17434 0.81424 0.73240 0.63028 0.86683 0.85371 0.90480 0.10844 0.12763 0.16152 1.17428 0.81412 0.72873 0.67143 0.89111 0.83467 0.92534 0.10169 0.10958 0.17756 1.17425 0.81417 0.72442 0.64767 0.89692 0.87731 0.90774 0.10529 0.14825 0.14656 1.17434 0.81399 0.75196 0.36398 0.87874 0.89981 0.82914 -0.15012 -0.14622 0.08692 1.17441 0.81388 0.73044 0.73403 0.80920 0.92878 0.83057 0.08964 0.06973 0.23713 1.17430 0.81412 0.72752 0.69569 0.81079 0.94590 0.89147 0.03954 0.20964 0.20181 1.17440 0.81390 0.75810 0.35591 0.84675 0.87412 0.86165 0.01680 -0.07121 -0.22823 1.17437 0.81414 0.75186 0.48502 0.87626 0.92630 0.82055 0.04560 0.16695 0.20408 1.17443 0.81419 0.75319 0.64208 0.92283 0.82642 0.84556 0.17564 0.11701 0.26351 1.17451 0.81379 0.74442 0.73856 0.87612 0.76802 0.88281 0.14831 0.06831 0.08673 1.17441 0.81404 0.75419 0.54598 0.84853 0.86770 0.89214 0.15691 0.11341 0.23408 1.17438 0.81407 0.75434 0.51904 0.84134 0.87454 0.89985 0.11261 0.06221 0.17792 1.17440 0.81415 0.75453 0.52054 0.84135 0.89109 0.87533 0.12446 0.18344 0.06332 1.17442 0.81416 0.75620 0.53485 0.85387 0.87128 0.87666 0.19021 0.08855 0.06692 0.51159 0.29380 0.51650 0.26487 0.51309 0.23978 0.50838 0.30270 0.51029 0.27794 0.50849 0.24893 0.51180 0.26212 0.51195 0.29099 0.51233 0.24178 0.50818 0.22963 0.51504 0.24605 0.51156 0.23430 0.51528 0.25351 0.51486 0.25050 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 Cl S N 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 -0.063763 0.242959 -0.091377 -0.374190 -0.428516 -0.442584 0.497466 -0.417793 -0.510774 0.597819 -0.265132 -0.534869 -0.301584 -0.401381 -0.230307 -0.242614 -0.227129 0.194618 0.218627 0.247137 0.188916 0.211768 0.242580 0.226079 0.197064 0.245889 0.262186 0.238917 0.254142 0.231211 0.234633 0.00000 5.44077845e-01 -5.12977365e-01 -7.71526812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3829 -1.3039 -1.9610 2.7310 -113.2572 -105.8527 -113.2431 -5.4496 1.9250 -0.4025 -2.4729 4.9316 -2.4587 -5.4496 1.9250 -0.4025 107.0494 -56.6593 -46.9698 6.8624 -58.7584 12.8401 38.3770 -16.7889 -21.3546 3.2551 -5993.7309 -1327.1790 -736.4039 -76.9524 177.4526 -75.4286 -71.7610 139.8188 -67.6620 -1112.5713 -1125.1676 -354.2100 -66.1042 5.7801 -33.4651 0 -1453.751941 9.641E-9 2.272E-5 -1.8385405,3.6665476,-1.8280071,-4.0516425,1.4312012,-0.2992558 C01 [X(C14H14Cl1N1S1)] 0.5440778 -0.5129774 -0.7715268 @ -0.000007192 0.000033104 0.000007660 -0.000043590 -0.000005960 0.000006739 0.000005296 0.000005022 0.000025964 0.000000775 0.000007129 -0.000043239 0.000020224 -0.000028772 -0.000062868 -0.000034860 0.000012435 0.000012548 -0.000040663 0.000002197 0.000007025 0.000075598 -0.000011047 -0.000040508 0.000002087 -0.000012838 -0.000009802 0.000035062 0.000008368 0.000056119 -0.000017019 -0.000011294 0.000034043 0.000040845 -0.000013250 -0.000033865 -0.000004572 -0.000053710 -0.000055016 -0.000015183 0.000004240 -0.000015382 -0.000017062 0.000044134 0.000021849 -0.000001687 0.000017618 0.000031876 0.000000004 0.000002572 0.000007888 0.000012467 -0.000014761 0.000002190 -0.000007119 -0.000007875 -0.000013170 -0.000012927 0.000003442 0.000012420 0.000001049 0.000006878 0.000024359 0.000003302 -0.000017072 -0.000018937 -0.000004638 0.000000360 -0.000019416 0.000002798 -0.000006946 -0.000029758 0.000000070 0.000005217 0.000018825 0.000009182 0.000004536 0.000006040 -0.000011592 0.000019876 0.000006555 0.000014163 -0.000010238 0.000022064 -0.000007067 0.000002601 0.000003089 0.000009350 0.000005678 0.000021523 -0.000007098 0.000008356 0.000013184 249.67449999999985 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000005472 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14ClNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.67449999999985 0 1 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26471.inp" -scrdir="/scratch/" chk=000005472-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005472 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 35 32 14 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 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000239 0.000077 0.085047 0.030942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.074172e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.8388497329 214 488 214 69 69 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 31 31 31 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 0 249.67449999999985 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.968487 0.000000 3.424552 4.589660 0.000000 4.013355 4.193826 1.479450 0.000000 4.617454 4.107373 1.478285 2.482735 0.000000 4.606027 2.931330 2.484910 1.549337 3.024146 0.000000 5.433156 2.646439 2.475123 2.828680 1.514912 2.558255 0.000000 5.405955 1.808018 2.793119 2.474717 2.527834 1.504794 1.384964 0.000000 3.155576 6.059125 1.478114 2.493239 2.464140 3.818360 3.805796 4.261869 0.000000 2.816328 6.825492 2.486017 3.782035 3.102500 4.851150 4.471430 5.112803 1.523015 0.000000 6.680330 2.641919 3.853819 4.254492 2.629810 3.808716 1.446317 2.367974 5.078197 5.555691 0.000000 7.472886 1.799626 4.816047 4.894697 3.813028 4.040371 2.368425 2.552901 6.172713 6.730178 1.383489 0.000000 1.830267 7.225118 3.228038 4.370213 4.025035 5.193346 5.158712 5.595548 2.574813 1.415533 6.245130 7.288809 0.000000 4.115954 7.540276 3.480422 4.868079 3.568376 5.928539 4.996653 5.917452 2.558874 1.418720 5.818383 7.117731 2.414274 0.000000 2.775027 8.208926 4.509707 5.725865 5.069072 6.433740 6.152851 6.693864 3.880081 2.478325 7.058149 8.114564 1.407569 2.818837 0.000000 4.630951 8.491333 4.694773 6.119653 4.707843 7.048678 6.014708 6.968553 3.867323 2.473509 6.676975 7.958398 2.801433 1.412928 2.447171 0.000000 4.099504 8.794286 5.113378 6.479764 5.351575 7.265570 6.527515 7.310070 4.383139 2.860234 7.248960 8.420442 2.431572 2.444015 1.414220 1.412903 0.000000 5.001322 4.402545 2.168309 1.119652 2.766979 2.186729 3.081708 2.833190 2.931205 4.375769 4.378296 5.012257 5.193275 5.280934 6.554394 6.625910 7.172179 0.000000 3.552649 5.068999 2.103321 1.104622 3.411458 2.180127 3.884743 3.425931 2.609801 3.868514 5.321909 5.924308 4.250971 5.114311 5.642215 6.327320 6.547353 1.797444 0.000000 4.547951 4.724118 2.108849 3.402954 1.107190 3.882067 2.159708 3.304012 2.719210 2.767691 2.884706 4.165320 3.615306 2.952656 4.418796 3.883920 4.525552 3.818121 4.199464 0.000000 5.412715 4.668556 2.157656 2.930163 1.124532 3.702065 2.161666 3.204384 2.713763 3.506375 2.985993 4.214494 4.675829 3.703052 5.715257 4.938751 5.819882 2.786978 3.850986 1.787423 0.000000 5.430769 3.084105 3.435091 2.186721 3.965729 1.107095 3.383725 2.172332 4.656189 5.818467 4.486004 4.477877 6.173339 6.914009 7.449868 8.083352 8.316946 2.439489 2.580201 4.904629 4.469949 0.000000 4.022919 3.352579 2.817411 2.178823 3.544993 1.107236 3.154546 2.158340 4.056486 4.845555 4.350796 4.527680 4.877293 6.031645 6.033725 7.011831 7.010878 3.088208 2.428991 4.179283 4.414065 1.787522 0.000000 2.823554 6.528837 2.095785 2.545022 3.384602 3.934961 4.557026 4.727911 1.105209 2.155389 5.922640 6.899460 2.781330 3.348430 4.146464 4.550462 4.868242 3.020255 2.181014 3.751253 3.649609 4.622686 4.067726 0.000000 4.226838 6.471457 2.164597 2.995502 2.683475 4.418655 4.100459 4.715190 1.119780 2.159997 5.252805 6.422905 3.453572 2.639384 4.625558 4.044277 4.856170 3.022450 3.231632 3.000369 2.446662 5.151885 4.869473 1.792406 0.000000 7.143932 3.698196 4.350734 4.992539 2.943597 4.769337 2.244515 3.396522 5.366467 5.660623 1.093801 2.179489 6.437101 5.651905 7.111470 6.397426 7.087220 5.063732 6.054661 2.895320 3.087858 5.497823 5.295465 6.326452 5.411045 0.000000 8.485072 2.516054 5.886375 5.976229 4.818924 5.077490 3.425165 3.612273 7.219337 7.714746 2.237454 1.088166 8.260140 8.011040 9.006004 8.774178 9.242511 6.053230 7.003980 5.073415 5.147639 5.433915 5.525830 7.973622 7.433564 2.666805 0.000000 4.981018 7.556396 3.633703 4.943673 3.464334 6.083740 4.927253 5.960294 2.740820 2.166059 5.656249 7.008215 3.407769 1.097240 3.916050 2.179351 3.439030 5.127886 5.311109 2.972547 3.262617 7.006739 6.377119 3.625152 2.371024 5.390371 7.871940 0.000000 2.879523 8.697859 5.264190 6.359215 5.911886 6.924159 6.861465 7.265130 4.747745 3.460910 7.763472 8.716817 2.173326 3.912648 1.093948 3.444306 2.187214 7.274734 6.175534 5.290109 6.651376 7.910457 6.367651 4.864246 5.584059 7.880311 9.588778 5.009817 0.000000 5.725996 9.171278 5.550805 6.988378 5.359307 7.923766 6.644160 7.715671 4.736654 3.460221 7.141176 8.459375 3.896513 2.178375 3.441271 1.095105 2.180056 7.397070 7.268768 4.484911 5.439715 8.955246 7.957782 5.477071 4.721976 6.705437 9.200312 2.509580 4.353945 0.000000 4.948807 9.664818 6.173526 7.543098 6.344573 8.263410 7.455879 8.257909 5.478308 3.955404 8.073326 9.220921 3.423709 3.441071 2.173998 2.183923 1.095193 8.254019 7.606204 5.452152 6.817872 9.326464 7.953715 5.942936 5.930852 7.844454 9.983030 4.350342 2.515214 2.520862 0.000000 C14H14ClNS 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 0 249.67449999999985 AuxInfo=1/0/N:16,17,14,15,6,11,4,12,9,5,10,7,13,8,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,8.3,11.3,12.3,13.3,14.3/rA:31ClSNCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s2s6s7;s3;s9;s7;s2s11;s1s10;s10;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s9;s9;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7205833 0.2042385 0.1825901 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= 9591 NPrTT= 47368 LenC2= 8512 LenP2D= 27294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 8.03D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1453.41622523867 -1453.44800765294 -0.031782414268 -1453.71063761383 -0.262629960896 -1453.69975783002 0.010879783814 -1453.74989212833 -0.050134298313 -1453.75179390619 -0.001901777860 -1453.75188110093 -0.000087194742 -1453.75190456649 -0.000023465560 -1453.75190773763 -0.000003171132 -1453.75189776050 0.000009977128 -1453.75189774810 0.000000012405 -1453.75189786329 -0.000000115199 -1453.75189824162 -0.000000378328 -1453.75189826290 -0.000000021278 -1453.75189826384 -0.000000000940 -1453.75189826398 -0.000000000141 -1453.75189826400 -0.000000000020 -1453.75189826 17 1.448305789962e+03 -6.136298696677e+03 1.877402158718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604892. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 3.60D+02 9.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 8.42D+01 2.74D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 5.58D-01 1.01D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 4.79D-04 2.98D-03. 72 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 7.29D-08 2.73D-05. 8 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 7.05D-12 3.08D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 1.95D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.515 20.574 188.666 0.568 -4.647 127.839 321.254 54.687 398.533 1.181 -26.069 237.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2024.100S 2017-04-14T03:58:58.000+02:00 -100.70011 -88.10558 -13.99318 -9.96759 -9.93307 -9.92985 -9.92745 -9.92547 -9.92486 -9.92152 -9.92030 -9.92025 -9.91907 -9.91720 -9.90619 -9.90572 -9.90326 -9.17910 -7.70716 -7.00475 -6.99133 -6.99074 -5.72907 -5.72434 -5.71874 -0.85188 -0.80964 -0.79463 -0.75915 -0.71875 -0.69856 -0.68427 -0.66998 -0.64656 -0.62173 -0.58033 -0.55737 -0.54745 -0.52880 -0.50562 -0.46560 -0.45438 -0.44932 -0.43400 -0.42074 -0.41526 -0.40981 -0.40067 -0.38568 -0.37361 -0.37344 -0.36558 -0.35529 -0.34698 -0.33906 -0.33062 -0.32533 -0.31612 -0.30964 -0.30550 -0.30012 -0.28924 -0.28724 -0.26555 -0.23680 -0.22127 -0.21389 -0.19197 -0.16483 -0.05130 -0.04893 -0.03698 -0.01384 0.00721 0.02994 0.05528 0.07660 0.09429 0.09466 0.10341 0.10686 0.11731 0.12254 0.12509 0.13212 0.13466 0.13784 0.14961 0.15418 0.16481 0.16594 0.17909 0.18327 0.18898 0.19296 0.20512 0.20924 0.21525 0.23269 0.24094 0.25198 0.25926 0.26376 0.27690 0.28613 0.29052 0.29951 0.30723 0.31107 0.32018 0.32649 0.33373 0.33896 0.34138 0.34944 0.35237 0.35600 0.36093 0.36890 0.37459 0.37538 0.38472 0.38824 0.39646 0.40504 0.40823 0.41723 0.42634 0.43907 0.45232 0.45703 0.46486 0.46970 0.47588 0.49973 0.50608 0.52745 0.53440 0.54051 0.54750 0.56607 0.58114 0.58980 0.59835 0.60576 0.61847 0.63436 0.65061 0.67744 0.68677 0.70447 0.71683 0.72662 0.73918 0.76749 0.80307 0.81641 0.83617 0.86271 0.87350 0.88446 0.90613 0.91843 0.93102 0.94456 0.95948 0.97097 0.98624 0.99314 1.00622 1.03299 1.06458 1.09587 1.11302 1.12332 1.13474 1.14972 1.15865 1.16263 1.17288 1.18968 1.21201 1.28281 1.31576 1.35021 1.40373 1.45107 1.48680 1.58181 5.10325 5.12948 5.24548 5.88926 5.91752 5.94697 7.44253 8.85762 22.29516 22.38227 22.50617 22.52042 22.56103 22.56746 22.61360 22.63229 22.65414 22.66175 22.67536 22.70006 22.75902 22.77206 31.53762 191.70313 217.76472 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 Cl S N 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 -0.063689 0.242868 -0.091352 -0.374220 -0.428738 -0.442592 0.497463 -0.417566 -0.510513 0.597662 -0.265173 -0.534785 -0.301674 -0.401326 -0.230336 -0.242542 -0.227157 0.194592 0.218623 0.247150 0.188919 0.211762 0.242558 0.226009 0.197043 0.245890 0.262179 0.238944 0.254156 0.231188 0.234658 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 Cl S N C C C C C C C C C C C C C C -0.063689 0.242868 -0.091352 0.038995 0.007330 0.011729 0.497463 -0.417566 -0.087461 0.597662 -0.019282 -0.272606 -0.301674 -0.162382 0.023820 -0.011355 0.007501 0.00000 -5.53408762e-01 -6.92702676e-01 6.07477168e-01 2.01515468e+02 2.05742028e+01 1.88666135e+02 5.67684254e-01 -4.64708625e+00 1.27839010e+02 -14.5733 -7.3482 0.0007 0.0011 0.0014 2.1009 20.0178 27.4025 40.8613 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 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 19.8947 27.1286 40.8193 87.4725 139.1118 140.4430 181.8147 218.6685 243.7306 257.1394 275.8891 319.0735 334.3017 378.0840 405.2615 424.1098 439.0198 459.4719 479.1372 527.3009 580.5653 588.5132 603.1397 635.1964 662.3547 697.0284 706.5424 724.3765 757.3742 778.9997 801.0135 822.1696 872.5036 875.4611 896.5899 938.8712 950.3446 975.4425 985.1923 994.8871 1006.4279 1020.8627 1038.7765 1047.6214 1077.0782 1111.2894 1126.2046 1147.2607 1171.7223 1182.9189 1188.0384 1209.2816 1212.2259 1215.8833 1247.1761 1273.6662 1292.1653 1321.0032 1323.1305 1352.0171 1377.7499 1379.1915 1401.0916 1425.3904 1446.5891 1453.5696 1464.0326 1469.0502 1478.6123 1488.3006 1577.2350 1595.5299 1604.1299 2796.8992 2847.4535 2862.6346 2983.6656 3001.0946 3034.1769 3036.7871 3044.3824 3119.7085 3139.9401 3157.8275 3161.6209 3173.5559 3238.5155 5.3180 6.9728 5.8841 4.9846 4.1082 3.8908 4.2186 4.7730 5.8552 2.5024 3.1054 2.6533 5.5740 3.4411 4.0449 3.9112 3.4093 4.0636 4.0867 4.8872 4.2520 3.4529 4.4987 4.4158 6.4180 4.5572 1.3518 3.8361 1.2748 2.8877 3.7041 3.7633 1.4483 1.3027 2.4759 1.7990 1.5245 2.2365 1.3340 2.2443 2.3617 6.6219 2.1434 2.1075 1.3079 1.9305 1.9584 2.1667 1.0773 1.8034 1.1580 1.7415 1.9487 1.2815 1.5402 1.4312 1.5481 1.2902 1.6384 1.6649 2.0038 3.4774 2.4894 2.1217 1.1143 1.3549 1.5284 1.1812 1.1348 5.6185 6.1099 6.5325 7.1840 1.0717 1.0708 1.0711 1.0595 1.0842 1.0885 1.0981 1.0911 1.0882 1.0886 1.0946 1.0924 1.0995 1.0992 0.0012 0.0030 0.0058 0.0225 0.0468 0.0452 0.0822 0.1345 0.2049 0.0975 0.1393 0.1592 0.3670 0.2898 0.3914 0.4145 0.3872 0.5054 0.5528 0.8006 0.8444 0.7046 0.9642 1.0497 1.6590 1.3045 0.3976 1.1860 0.4308 1.0325 1.4003 1.4988 0.6496 0.5883 1.1727 0.9343 0.8112 1.2538 0.7629 1.3088 1.4094 4.0660 1.3627 1.3628 0.8940 1.4047 1.4635 1.6802 0.8714 1.4868 0.9630 1.5005 1.6872 1.1162 1.4115 1.3679 1.5229 1.3265 1.6900 1.7931 2.2410 3.8972 2.8792 2.5398 1.3738 1.6867 1.9302 1.5020 1.4618 7.3325 8.9552 9.7980 10.8916 4.9395 5.1155 5.1714 5.5569 5.7533 5.9042 5.9663 5.9580 6.2400 6.3238 6.4310 6.4333 6.5242 6.7923 0.0773 0.2028 0.2083 0.6290 0.6639 0.0772 0.3601 2.6958 0.4687 7.9972 5.3283 2.9671 2.9051 0.9959 1.4423 4.6707 4.3219 7.9959 0.7829 1.2906 4.7638 3.5262 8.2736 4.4260 15.9951 9.5451 62.8542 1.3821 92.3531 2.4580 17.5857 5.5567 2.8774 3.6134 8.6610 2.4988 3.8887 22.1316 0.0372 3.9247 23.7787 54.3882 8.6308 11.9109 8.0903 46.2828 9.4107 5.0413 0.7759 14.4705 3.3305 2.2856 5.3691 4.3552 20.6165 3.6781 21.9246 17.8168 16.9261 13.9729 3.4928 1.2217 5.8933 19.2356 9.5581 13.2695 16.0486 3.0503 16.2882 8.2747 8.8689 0.8087 3.2654 73.6357 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