Gaussian 09 GINC-KIMIK2070 CBGUSER 000186435 EM64L-G09RevD.01 9-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 291.21120319999983 0 1 AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15377.inp" -scrdir="/scratch/" chk=000186435.chk nprocshared=4 mem=3GB #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 000186435 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 23 22 12 18 5 6 7 9 10 8 13 12 14 11 19 15 17 16 18 12 20 15 24 16 25 26 27 21 28 21 22 29 23 30 31 23 32 1.3322 1.216 1.2136 1.4179 1.4372 1.4324 1.4364 1.4335 1.4764 1.3844 1.4959 1.3782 1.4116 1.4061 1.3818 1.4674 1.3769 1.5011 1.4858 1.4072 1.4162 1.0938 1.4223 1.0968 1.0912 1.0963 1.3408 1.0937 1.4849 1.3952 1.0909 1.3927 1.0975 1.0921 1.3991 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 9 4 4 8 4 4 12 6 6 11 5 5 15 5 5 16 8 8 12 2 2 7 6 6 15 7 7 16 9 9 13 10 10 14 9 9 21 3 3 10 8 8 22 11 11 23 17 17 18 1 1 19 20 20 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 7 9 10 10 8 13 13 12 14 14 11 19 19 15 17 17 16 18 18 12 20 20 7 11 11 15 24 24 16 25 25 13 26 26 14 27 27 21 28 28 10 21 21 22 29 29 23 30 30 18 31 31 19 23 23 22 32 32 119.6019 118.6685 121.7296 119.7171 119.4947 120.7882 119.1388 119.1253 121.736 120.099 120.7851 119.116 120.3025 120.7973 118.9001 119.6071 118.806 121.5869 120.5252 119.6836 119.7912 121.7853 120.6699 117.5448 121.165 121.8902 116.9448 121.3961 120.5047 118.0992 120.4132 120.0457 119.541 120.5526 120.8373 118.6102 120.1133 120.2275 119.6592 121.9657 116.6714 121.3629 121.6509 121.9744 116.3746 118.7003 120.7856 120.5141 120.9219 118.7105 120.3676 122.3818 122.8676 114.7506 118.1094 118.4091 123.4815 117.3263 121.1333 121.5404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 8 8 4 4 14 14 4 4 12 12 6 6 19 19 6 6 11 11 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 8 8 20 20 8 8 12 12 6 6 24 24 7 7 25 25 9 9 28 28 3 3 10 10 8 8 29 29 11 11 30 30 1 1 19 19 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 10 9 10 8 13 8 13 12 14 12 14 15 17 15 17 16 18 16 18 11 19 11 19 15 24 15 24 2 11 2 11 16 25 16 25 12 20 12 20 22 29 22 29 13 26 13 26 21 28 21 28 14 27 14 27 3 21 3 21 2 7 2 7 23 30 23 30 9 26 9 26 10 27 10 27 18 31 18 31 17 31 17 31 1 23 1 23 22 32 22 32 20 32 20 32 0.0178 -179.985 -179.9788 0.0184 179.9642 -0.0294 -0.0393 179.9672 179.9672 -0.0204 -0.0293 179.983 0.0048 -179.9939 -179.9924 0.0089 -0.0034 -179.9987 179.9937 -0.0015 0.0521 -179.9426 -179.9545 0.0508 0.0186 -179.9844 -179.9747 0.0223 -179.9105 0.0827 0.0774 -179.9295 0.0072 179.999 -179.9806 0.0112 0.0046 -179.9961 179.9994 -0.0013 179.9946 -0.0034 -0.0002 -179.9982 -0.016 179.9876 179.9827 -0.0137 -0.006 179.9936 179.9953 -0.0051 -0.0102 179.9951 179.9851 -0.0097 179.9882 -0.0084 -0.0071 179.9963 179.9224 -0.0707 -0.077 179.93 0.0035 -179.9953 -179.9972 0.004 0.0042 -179.9993 -179.9929 0.0036 0.0083 -179.9969 -179.9836 0.0112 -0.0046 179.9981 179.9958 -0.0015 -179.985 0.0125 0.0117 -179.9908 -179.9981 -0.0004 -0.0001 179.9976 -0.0039 179.9966 179.9948 -0.0046 -179.9999 -0.0004 0.0024 -179.9981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 12246 NPrTT= 64771 LenC2= 10673 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.11D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00857 0.00886 0.01110 0.01147 0.01421 0.01555 0.01601 0.01608 0.01648 0.01671 0.01694 0.01699 0.01800 0.01859 0.01937 0.01947 0.02029 0.02058 0.02064 0.02071 0.02084 0.02089 0.02113 0.02126 0.02129 0.02152 0.02175 0.02213 0.02271 0.14135 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16029 0.16097 0.21379 0.22401 0.22535 0.22624 0.22765 0.24262 0.24477 0.24592 0.24778 0.24896 0.25000 0.25000 0.25000 0.25001 0.25075 0.25548 0.30025 0.31831 0.32083 0.32964 0.33959 0.34037 0.34095 0.34378 0.34384 0.34456 0.34602 0.34660 0.34684 0.34875 0.35190 0.35647 0.36146 0.38111 0.39184 0.39491 0.40964 0.41476 0.41669 0.42576 0.44256 0.45065 0.45926 0.46684 0.46897 0.47689 0.48206 0.48538 0.53721 0.55679 0.84769 0.97631 RFO step: Lambda=-4.50682489D-06. 1 2 0.00136830 0.00000075 0.00000048 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.65637 2.41136 2.41521 2.72390 2.73295 2.71291 2.72241 2.71084 2.79585 2.66781 2.82107 2.66585 2.70924 2.68796 2.66312 2.75257 2.66430 2.83832 2.81298 2.68298 2.67529 2.06580 2.66807 2.06813 2.07113 2.06885 2.59956 2.07316 2.78584 2.64394 2.06389 2.65155 2.06741 2.06889 2.66380 2.06594 2.09584 2.07009 2.11726 2.09532 2.09492 2.09294 2.08274 2.06277 2.13767 2.10794 2.09991 2.07533 2.09560 2.12827 2.05931 2.07283 2.08497 2.12539 2.09246 2.10333 2.08739 2.11951 2.10485 2.05883 2.11719 2.12269 2.04331 2.12490 2.10024 2.05805 2.10848 2.05613 2.11858 2.11471 2.08358 2.08490 2.10051 2.06104 2.12164 2.12794 2.05587 2.09938 2.12232 2.12409 2.03678 2.08552 2.13530 2.06237 2.11593 2.05261 2.11465 2.12041 2.13007 2.03270 2.06063 2.06770 2.15486 2.04592 2.13738 2.09989 0.00000 3.14158 -3.14158 0.00001 -3.14155 -0.00002 0.00003 3.14156 -3.14153 0.00003 0.00008 -3.14154 0.00001 3.14156 -3.14157 -0.00002 -0.00004 3.14153 3.14154 -0.00007 0.00000 3.14157 -3.14153 0.00004 0.00003 -3.14151 3.14155 0.00002 3.14145 -0.00020 -0.00012 3.14142 -0.00004 3.14158 3.14152 -0.00004 -0.00013 3.14153 3.14149 -0.00004 -3.14153 0.00010 0.00004 -3.14152 0.00000 3.14157 -3.14155 0.00002 0.00004 -3.14153 3.14158 0.00002 0.00003 3.14158 -3.14154 0.00001 3.14158 0.00014 -0.00003 -3.14147 -3.14142 0.00023 0.00011 -3.14143 0.00001 3.14159 -3.14152 0.00006 -0.00002 -3.14159 3.14152 -0.00004 0.00001 -3.14154 3.14157 0.00002 0.00004 -3.14158 -3.14158 -0.00001 -3.14157 0.00005 -0.00013 3.14149 3.14159 -0.00001 -0.00004 3.14155 0.00002 3.14158 -3.14156 0.00000 3.14156 0.00000 -0.00002 -3.14158 -0.00001 -0.00033 -0.00001 -0.00032 -0.00006 0.00011 0.00015 0.00011 -0.00047 -0.00052 -0.00005 -0.00027 -0.00011 -0.00012 -0.00025 0.00017 -0.00020 -0.00023 0.00007 -0.00020 0.00006 0.00016 0.00009 0.00002 -0.00006 0.00000 -0.00023 -0.00003 -0.00005 -0.00016 0.00006 0.00018 0.00002 -0.00006 -0.00013 -0.00013 -0.00009 0.00009 0.00000 -0.00007 -0.00007 0.00015 0.00015 0.00025 -0.00039 -0.00021 -0.00003 0.00024 0.00003 -0.00033 0.00030 0.00006 -0.00014 0.00008 0.00001 -0.00021 0.00020 -0.00010 -0.00007 0.00017 -0.00008 -0.00006 0.00014 -0.00010 -0.00011 0.00020 -0.00003 0.00000 0.00003 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2.75303 2.66396 2.83753 2.81312 2.68254 2.67538 2.06621 2.66821 2.06818 2.07097 2.06886 2.59924 2.07305 2.78553 2.64359 2.06397 2.65199 2.06748 2.06869 2.66348 2.06554 2.09551 2.07047 2.11721 2.09504 2.09459 2.09355 2.08332 2.06361 2.13626 2.10717 2.09978 2.07623 2.09559 2.12716 2.06044 2.07313 2.08450 2.12555 2.09251 2.10255 2.08813 2.11905 2.10462 2.05951 2.11678 2.12237 2.04404 2.12448 2.09948 2.05922 2.10837 2.05599 2.11883 2.11459 2.08386 2.08473 2.10064 2.06076 2.12179 2.12774 2.05590 2.09955 2.12220 2.12353 2.03745 2.08394 2.13513 2.06411 2.11573 2.05219 2.11527 2.12059 2.12975 2.03285 2.05984 2.06718 2.15616 2.04548 2.13724 2.10047 -0.00001 -3.14158 3.14156 -0.00002 3.14156 0.00000 0.00000 -3.14157 3.14158 0.00001 -0.00004 3.14158 0.00001 -3.14154 3.14159 0.00004 0.00001 -3.14153 -3.14156 0.00008 0.00002 -3.14155 3.14158 0.00001 0.00001 3.14158 -3.14155 0.00002 3.14137 0.00008 -0.00026 -3.14155 0.00000 3.14157 -3.14157 0.00001 0.00002 -3.14158 3.14159 -0.00002 3.14159 0.00001 0.00002 -3.14155 0.00000 -3.14157 3.14154 -0.00003 -0.00004 3.14152 -3.14159 -0.00002 0.00000 -3.14157 3.14154 -0.00002 -3.14127 -0.00019 0.00037 3.14145 -3.14135 -0.00006 0.00025 3.14154 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14156 -3.14158 -0.00001 0.00000 3.14156 -3.14157 -0.00001 -0.00008 3.14155 3.14154 -0.00001 3.14127 -0.00036 0.00019 -3.14144 3.14159 -0.00001 -0.00002 3.14157 0.00001 -3.14158 -3.14158 0.00001 3.14158 -0.00001 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000116 0.007363 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.073858e-06 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 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 17 18 19 19 20 20 21 22 23 22 12 18 5 6 7 9 10 8 13 12 14 11 19 15 17 16 18 12 20 15 24 16 25 26 27 21 28 21 22 29 23 30 31 23 32 1.4057 1.276 1.2781 1.4414 1.4462 1.4356 1.4406 1.4345 1.4795 1.4117 1.4928 1.4107 1.4337 1.4224 1.4093 1.4566 1.4099 1.502 1.4886 1.4198 1.4157 1.0932 1.4119 1.0944 1.096 1.0948 1.3756 1.0971 1.4742 1.3991 1.0922 1.4031 1.094 1.0948 1.4096 1.0932 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 6 4 4 9 4 4 8 4 4 12 6 6 11 5 5 15 5 5 16 8 8 12 2 2 7 6 6 15 7 7 16 9 9 13 10 10 14 9 9 21 3 3 10 8 8 22 11 11 23 17 17 18 1 1 19 20 20 22 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 7 7 9 10 10 8 13 13 12 14 14 11 19 19 15 17 17 16 18 18 12 20 20 7 11 11 15 24 24 16 25 25 13 26 26 14 27 27 21 28 28 10 21 21 22 29 29 23 30 30 18 31 31 19 23 23 22 32 32 120.0826 118.6074 121.3101 120.0531 120.03 119.9168 119.3324 118.1882 122.4794 120.7763 120.3161 118.9076 120.0693 121.941 117.9897 118.7644 119.4599 121.7757 119.8891 120.5121 119.5988 121.4392 120.5988 117.962 121.3061 121.6211 117.0728 121.7477 120.3347 117.9177 120.8069 117.8075 121.3856 121.1641 119.3802 119.4558 120.3506 118.0886 121.5608 121.9217 117.7928 120.2854 121.5998 121.7016 116.6986 119.4913 122.3437 118.165 121.2336 117.6058 121.1606 121.4908 122.044 116.4652 118.0654 118.4704 123.4642 117.2223 122.4629 120.3148 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 7 7 5 5 7 7 5 5 6 6 4 4 10 10 4 4 9 9 4 4 13 13 4 4 8 8 4 4 14 14 4 4 12 12 6 6 19 19 6 6 11 11 5 5 17 17 5 5 15 15 5 5 18 18 5 5 16 16 8 8 20 20 8 8 12 12 6 6 24 24 7 7 25 25 9 9 28 28 3 3 10 10 8 8 29 29 11 11 30 30 1 1 19 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 19 19 19 19 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 10 9 10 8 13 8 13 12 14 12 14 15 17 15 17 16 18 16 18 11 19 11 19 15 24 15 24 2 11 2 11 16 25 16 25 12 20 12 20 22 29 22 29 13 26 13 26 21 28 21 28 14 27 14 27 3 21 3 21 2 7 2 7 23 30 23 30 9 26 9 26 10 27 10 27 18 31 18 31 17 31 17 31 1 23 1 23 22 32 22 32 20 32 20 -0.0001 -180.0007 180.001 0.0004 180.0026 -0.001 0.0015 -180.0021 180.0036 0.002 0.0047 180.0031 0.0007 -180.0017 180.0013 -0.0012 -0.0023 -180.0035 -180.0028 -0.0041 -0.0002 -180.0015 180.0035 0.0022 0.0015 180.0046 -180.0022 0.0009 179.9916 -0.0116 -0.0068 -180.01 -0.0025 179.9994 -180.0041 -0.0022 -0.0073 -180.0037 179.994 -0.0025 180.0035 0.0055 0.0023 -179.9957 -0.0001 -180.0016 180.0023 0.0009 0.002 180.0036 -180.0005 0.0011 0.0017 -180.0005 180.003 0.0008 -180.0007 0.0083 -0.0019 180.007 -179.9903 0.0129 0.0062 180.0095 0.0008 180.0 180.0042 0.0034 -0.001 180.0004 -180.004 -0.0025 0.0007 180.003 -180.0013 0.001 0.0026 180.001 180.0009 -0.0006 180.0014 0.0029 -0.0075 -180.006 179.9999 -0.0004 -0.002 179.9977 0.0011 -180.0007 -179.9981 0.0001 179.9984 0.0002 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.21120319999983 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13092 0.86136 1.02457 0.90562 1.26564 1.29455 1.38775 0.38739 0.40817 0.49370 1.13243 0.85923 0.97203 0.84275 1.33646 1.10108 0.97051 0.38740 0.19873 0.34023 1.13244 0.85921 0.97391 0.83957 1.20415 1.23987 0.95988 0.28639 0.33019 0.33991 1.17427 0.81361 0.74792 0.47589 0.92965 0.92567 0.77973 -0.15359 -0.03140 0.21224 1.17426 0.81361 0.74707 0.48692 0.92853 0.92447 0.78290 -0.12118 -0.02228 0.21420 1.17429 0.81370 0.75290 0.43969 0.91353 0.93779 0.77435 -0.25846 -0.15432 0.21111 1.17431 0.81364 0.75374 0.46900 0.92719 0.92803 0.77126 -0.02829 -0.30660 0.22546 1.17432 0.81368 0.75267 0.45109 0.91843 0.93378 0.76486 -0.14004 -0.20772 0.21039 1.17430 0.81377 0.75521 0.43468 0.92663 0.92736 0.77373 -0.10171 -0.42163 0.20167 1.17432 0.81368 0.75508 0.46056 0.91666 0.93771 0.76710 -0.17463 -0.12406 0.22461 1.17426 0.81368 0.74783 0.49881 0.92361 0.91611 0.80189 -0.01486 -0.29178 0.23246 1.17446 0.81356 0.78462 0.34998 0.94256 0.88527 0.70376 0.45394 0.10481 0.17455 1.17432 0.81392 0.74729 0.58701 0.93919 0.94118 0.75593 0.18466 0.08184 0.23505 1.17436 0.81388 0.75260 0.60009 0.92625 0.97420 0.72093 0.09423 0.19168 0.20686 1.17434 0.81389 0.75007 0.58977 0.92946 0.95374 0.74532 0.19885 0.16613 0.23947 1.17436 0.81390 0.75299 0.59842 0.94821 0.95227 0.71898 0.17766 0.10216 0.20597 1.17440 0.81390 0.75876 0.52836 0.92069 0.96169 0.73284 0.07076 0.18010 0.23417 1.17448 0.81373 0.78809 0.33919 0.90085 0.91826 0.70892 0.11128 0.12965 0.16749 1.17425 0.81399 0.74382 0.56693 0.91118 0.95328 0.79869 0.11644 0.22183 0.25068 1.17437 0.81393 0.75553 0.55976 0.92220 0.97261 0.72368 0.04669 0.18130 0.20917 1.17438 0.81396 0.75407 0.56582 0.96106 0.90845 0.75525 0.13665 0.05185 0.23396 1.17445 0.81385 0.78591 0.27389 0.83634 0.86191 0.82514 -0.00966 -0.08365 0.18221 1.17430 0.81409 0.74807 0.56639 0.96062 0.90540 0.78446 0.17175 0.04482 0.24655 0.51911 0.24881 0.50892 0.19632 0.51688 0.23002 0.50878 0.20164 0.51622 0.23841 0.51401 0.23344 0.50822 0.19890 0.51167 0.22983 0.51083 0.21941 1.6107 4.2539 0.0016 4.5486 -142.1827 -123.2205 -132.3248 -11.4746 0.0103 -0.0237 -9.6067 9.3555 0.2512 -11.4746 0.0103 -0.0237 124.0321 58.8978 0.0298 -37.1447 20.2142 -0.0166 2.6341 -5.8207 0.0421 -0.0400 -7799.2659 -2164.0462 -139.2917 -596.9026 0.1550 71.5945 -0.3030 -0.0498 0.0742 -1563.0678 -1263.8799 -419.4674 -0.0842 0.0666 24.4887 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 0 291.21120319999983 AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410276 0.000000 11.116523 7.122700 0.000000 6.214573 3.708685 4.918770 0.000000 7.443009 4.889312 3.716583 1.441428 0.000000 4.942496 4.227425 6.199205 1.446213 2.501811 0.000000 6.528935 2.415884 5.126023 1.435611 2.473924 2.512047 0.000000 3.710047 3.711651 7.443883 2.525230 3.848263 1.479498 2.917711 0.000000 7.619155 6.177816 4.194027 2.496610 1.440638 2.887818 3.796146 4.367211 0.000000 8.698930 5.100430 2.429219 2.491020 1.434516 3.812578 2.846773 5.016155 2.488914 0.000000 4.190098 2.415755 7.594574 2.906365 4.347775 2.523859 2.543059 1.433667 5.224653 5.211418 0.000000 5.677768 1.276038 6.582304 2.546135 3.852623 2.951408 1.492845 2.549019 5.042478 4.339136 1.488565 0.000000 5.233557 5.638298 6.447884 2.452224 2.835590 1.411744 3.778845 2.534789 2.460716 4.270104 3.827592 4.362441 0.000000 7.916594 2.841507 4.282634 2.468933 2.838257 3.797998 1.410709 4.328411 4.278862 2.448025 3.832885 2.500946 4.920812 0.000000 6.624228 6.463585 5.603283 2.840685 2.452630 2.469916 4.275880 3.836839 1.409262 3.765243 4.993547 5.220943 1.415703 5.114410 0.000000 8.893781 4.253238 2.871324 2.858576 2.461976 4.304757 2.454311 5.197970 3.776302 1.409885 4.997370 3.808069 5.119387 1.411880 4.914606 0.000000 9.022029 7.391521 3.648870 3.823316 2.502236 4.344376 4.975916 5.823703 1.456596 2.872575 6.644345 6.333995 3.802983 5.147816 2.503918 4.282429 0.000000 9.992571 6.568004 1.278074 3.870245 2.549830 5.051586 4.348638 6.370862 2.915959 1.501973 6.682973 5.840741 5.197761 3.818570 4.325211 2.517057 2.486821 0.000000 2.405012 4.863594 8.719811 3.838839 5.038234 2.537492 4.339848 1.422409 5.269755 6.309756 2.448010 3.829082 2.990163 5.750479 4.405839 6.595847 6.699804 7.587956 0.000000 3.684338 2.828262 8.947894 4.326013 5.767370 3.828675 3.834488 2.478582 6.616921 6.593751 1.419772 2.492686 5.012303 4.991766 6.279108 6.261701 8.047845 8.077358 2.824124 0.000000 10.060568 7.556545 2.405610 4.335044 2.893801 5.198695 5.191908 6.643724 2.476492 2.533551 7.241367 6.657092 4.937140 4.981465 3.762735 3.827548 1.375628 1.474203 7.682657 8.661054 0.000000 1.405689 5.033254 9.880569 4.961821 6.268488 3.806837 5.157515 2.437253 6.625024 7.452176 2.784436 4.272108 4.388173 6.532948 5.803599 7.553953 8.066905 8.803020 1.399115 2.401124 9.001421 0.000000 2.419127 4.231399 10.025855 5.204841 6.619118 4.356594 5.002501 2.877314 7.243701 7.619028 2.459779 3.797204 5.265237 6.260754 6.645378 7.456681 8.699887 9.061518 2.473781 1.403139 9.475951 1.409623 0.000000 4.606391 6.287451 7.513475 3.453552 3.928181 2.178744 4.682274 2.775102 3.431551 5.362657 4.197850 5.025541 1.093176 5.910845 2.156024 6.193958 4.658767 6.253304 2.667945 5.167401 5.883801 4.019070 5.122851 0.000000 8.327033 2.475430 4.960395 3.445735 3.932377 4.661256 2.151345 4.932344 5.373015 3.447531 4.140941 2.664520 5.882753 1.094408 6.176711 2.191021 6.219315 4.706303 6.327330 5.070420 5.966737 6.922433 6.430601 6.823560 0.000000 7.072411 7.540802 6.217070 3.936593 3.448161 3.452501 5.371865 4.708643 2.168582 4.652842 5.960543 6.288639 2.175186 6.184904 1.095997 5.891986 2.728737 4.958371 5.040220 7.183971 4.099662 6.428699 7.409252 2.466515 7.255722 0.000000 9.952518 4.925132 2.518017 3.953166 3.442794 5.399271 3.453819 6.269962 4.640960 2.154029 5.979342 4.692996 6.181074 2.193179 5.875109 1.094790 4.889500 2.688812 7.675471 7.181078 4.148036 8.598707 8.428116 7.262971 2.554860 6.799461 0.000000 9.338908 8.343030 4.549392 4.687717 3.480598 4.956923 5.938568 6.418220 2.194409 3.969077 7.387191 7.231286 4.131329 6.211246 2.719777 5.378959 1.097067 3.484808 7.117304 8.759732 2.148970 8.511845 9.282016 4.793667 7.290953 2.483794 5.974480 0.000000 2.590886 5.857795 8.942283 4.242557 5.226615 2.809215 5.022589 2.208690 5.154570 6.598805 3.459824 4.747756 2.707702 6.417273 4.061516 7.092516 6.509509 7.742650 1.092165 3.914678 7.627387 2.143100 3.438149 2.016971 7.108114 4.483478 8.186638 6.763894 0.000000 4.591878 2.450544 9.227355 4.919982 6.336646 4.679886 4.129943 3.451442 7.336191 6.973456 2.156889 2.647312 5.953235 5.060429 7.149801 6.425119 8.728553 8.475132 3.917513 1.094027 9.209956 3.409978 2.180437 6.198140 4.900318 8.105335 7.237216 9.515861 5.008491 0.000000 11.097918 8.593830 2.635915 5.429566 3.988200 6.271792 6.254119 7.725703 3.481254 3.513510 8.335928 7.729138 5.923815 5.945227 4.666350 4.699983 2.165430 2.193268 8.734153 9.755563 1.094808 10.066984 10.565718 6.817848 6.880794 4.823964 4.832835 2.509836 8.628851 10.296402 0.000000 2.647684 4.906840 11.057259 6.276192 7.698352 5.449544 5.984969 3.970123 8.336847 8.664226 3.463533 4.685268 6.329771 7.182042 7.720089 8.430529 9.793084 10.119992 3.453265 2.193338 10.562752 2.176682 1.093249 6.121190 7.245614 8.456674 9.368328 10.368921 4.316958 2.556072 11.653586 0.000000 0.5905593 0.1672543 0.1303402 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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= 12246 NPrTT= 64771 LenC2= 10649 LenP2D= 35165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.20D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1016.28841312841 -1016.29137994099 -0.002966812578 -1015.92994462928 0.361435311710 -1016.43575929633 -0.505814667045 -1016.46175771377 -0.025998417438 -1016.53767408368 -0.075916369911 -1016.56455131714 -0.026877233462 -1016.56918494890 -0.004633631766 -1016.56968222156 -0.000497272652 -1016.56976823303 -0.000086011469 -1016.56978224855 -0.000014015523 -1016.56978761025 -0.000005361703 -1016.56978768393 -0.000000073674 -1016.56978630568 0.000001378249 -1016.56977769670 0.000008608982 -1016.56978896355 -0.000011266859 -1016.56978863072 0.000000332834 -1016.56978898923 -0.000000358510 -1016.56978899221 -0.000000002984 -1016.56978899234 -0.000000000128 -1016.56978899246 -0.000000000115 -1016.56978899247 -0.000000000010 -1016.56978899 22 1.012879533705e+03 -5.802765139831e+03 2.057811103688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33685270e-01 1.67362326e+00 6.25111640e-04 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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043290662 0.039351992 0.000034134 0.018525377 -0.079933447 -0.000083812 -0.066104654 -0.056681912 0.000035945 0.005595981 -0.002489615 0.000006254 -0.007079360 0.000898176 -0.000000122 0.009670977 -0.015002758 -0.000000131 0.017797077 0.013572953 -0.000011542 -0.009828991 0.006714237 -0.000001215 -0.022750845 -0.007891893 0.000016500 -0.005833334 0.023830123 -0.000011072 -0.002554853 -0.008236501 -0.000003452 -0.018053127 0.068326140 0.000084377 -0.003680933 0.017758019 -0.000004709 -0.022166868 -0.015859870 0.000008350 0.015155207 0.011084097 -0.000011936 0.009964453 -0.026036190 0.000008815 0.027520070 0.018581393 -0.000023256 0.057223756 0.053302674 -0.000029370 0.000665519 0.001343435 -0.000006139 0.004048728 -0.010226200 -0.000005312 -0.022954112 -0.020567940 0.000019577 -0.030704599 -0.021475633 -0.000020996 0.002566692 -0.006904239 -0.000003604 -0.001628331 0.000159298 -0.000001097 0.002544658 0.002343694 -0.000002123 -0.002536528 0.002504826 0.000001800 -0.001196910 0.002910733 -0.000003087 -0.001364502 0.002335182 -0.000000923 0.004939772 0.000622129 0.000006804 -0.002213027 0.001942718 0.000000116 -0.002094591 0.001710373 -0.000001466 0.003236639 0.002014006 0.000002691 0.079933447 0.019655694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1016.58863953794 -1016.58864540856 -0.000005870615 -1016.58854997658 0.000095431978 -1016.58875743232 -0.000207455746 -1016.58877385101 -0.000016418686 -1016.58877535191 -0.000001500904 -1016.58877559288 -0.000000240968 -1016.58877562966 -0.000000036783 -1016.58877563102 -0.000000001355 -1016.58877563128 -0.000000000263 -1016.58877563129 -0.000000000009 -1016.58877563131 -0.000000000020 -1016.58877563 12 1.011690947011e+03 -5.763337390478e+03 2.038760771383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 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17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13099 0.86131 1.02677 0.91673 1.24463 1.27960 1.39126 0.40806 0.42812 0.50582 1.13254 0.85914 0.97622 0.86838 1.33264 1.06094 0.96729 0.40165 0.22396 0.35473 1.13256 0.85912 0.97800 0.86848 1.18009 1.21783 0.95548 0.31255 0.35071 0.35460 1.17430 0.81364 0.74636 0.49890 0.91955 0.92079 0.77747 -0.15919 -0.04085 0.21402 1.17429 0.81364 0.74582 0.50450 0.91911 0.92114 0.78212 -0.12888 -0.03480 0.21547 1.17433 0.81373 0.75112 0.47466 0.90779 0.92807 0.76874 -0.25572 -0.14138 0.21419 1.17434 0.81368 0.75187 0.49827 0.91902 0.92238 0.76607 -0.02708 -0.32577 0.22916 1.17436 0.81371 0.75063 0.48101 0.91086 0.92250 0.76483 -0.14254 -0.21811 0.21317 1.17432 0.81379 0.75474 0.45233 0.92377 0.92244 0.76929 -0.10397 -0.41120 0.20520 1.17436 0.81371 0.75381 0.48976 0.91078 0.93009 0.75971 -0.18598 -0.12026 0.22661 1.17431 0.81372 0.74693 0.51702 0.91888 0.90646 0.79483 -0.01829 -0.31893 0.23462 1.17454 0.81361 0.78117 0.39404 0.93331 0.86713 0.69449 0.47697 0.08927 0.19007 1.17435 0.81394 0.74845 0.58790 0.93729 0.93281 0.75046 0.17582 0.08891 0.23701 1.17438 0.81390 0.75434 0.59916 0.92249 0.97093 0.71540 0.10003 0.18940 0.20721 1.17438 0.81391 0.75108 0.59414 0.92365 0.94752 0.73861 0.18386 0.16031 0.24117 1.17439 0.81392 0.75466 0.59914 0.95189 0.94150 0.71291 0.16962 0.10792 0.20625 1.17442 0.81393 0.75787 0.55057 0.91579 0.95635 0.72761 0.06917 0.18662 0.23833 1.17455 0.81377 0.78538 0.36715 0.88586 0.90601 0.70238 0.09763 0.12091 0.18505 1.17428 0.81400 0.74513 0.57052 0.90400 0.95322 0.79164 0.10479 0.21900 0.24912 1.17439 0.81394 0.75629 0.56896 0.91343 0.97304 0.72149 0.05437 0.18837 0.20923 1.17441 0.81400 0.75442 0.57487 0.95560 0.90213 0.74819 0.13554 0.05058 0.23680 1.17455 0.81386 0.78224 0.33209 0.81560 0.84423 0.81947 -0.01799 -0.08759 0.19148 1.17434 0.81409 0.74919 0.57512 0.95977 0.89744 0.77642 0.16116 0.04115 0.24456 0.51815 0.24553 0.50871 0.19137 0.51446 0.23562 0.50811 0.19770 0.51416 0.23955 0.51223 0.23103 0.50832 0.19064 0.50967 0.23002 0.50837 0.22216 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 F O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H -0.193292 -0.177486 -0.209432 0.135018 0.087591 0.364470 0.278065 0.329587 0.499299 0.247400 0.230462 -0.414593 -0.446951 -0.447240 -0.528638 -0.432192 -0.390670 -0.038687 -0.525695 -0.373508 -0.346539 0.332060 -0.393229 0.236323 0.299917 0.249920 0.294197 0.246288 0.256738 0.301043 0.260311 0.269465 0.00000 6.04872314e-01 1.80970012e+00 -5.37364733e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5374 4.5998 -0.0014 4.8499 -145.8017 -124.0681 -133.1790 -13.7038 0.0018 0.0001 -11.4521 10.2815 1.1706 -13.7038 0.0018 0.0001 122.7999 66.3072 0.0083 -40.7485 21.2140 -0.0069 2.9325 -5.2745 -0.0215 0.0147 -8128.3383 -2214.5830 -141.0088 -691.2965 0.0647 62.3033 0.2044 -0.0610 0.2192 -1610.8949 -1301.6896 -428.8191 0.0599 -0.0212 23.0612 0 -1016.5887756 6.878E-9 1.963E-4 -8.5143718,7.6440645,0.8703074,-10.1884171,0.0013346,0.0000634 C01 [X(C20H9F1O2)] 0.6048723 1.8097001 -0.0005374 @ -0.000029555 0.000036499 0.000000235 -0.000069992 0.000324293 0.000001462 -0.000017777 0.000018664 0.000006207 -0.000219359 0.000131069 -0.000002337 0.000176495 -0.000024110 -0.000000143 -0.000033053 0.000253272 0.000000195 -0.000175799 -0.000601828 0.000006495 0.000020959 -0.000087846 -0.000002892 0.000503049 0.000322386 0.000000352 -0.000280400 -0.000560076 0.000007311 0.000216519 -0.000112558 0.000007191 -0.000045393 0.000000856 -0.000014401 0.000220017 -0.000366805 -0.000001100 0.000212508 0.000201421 0.000001404 -0.000359955 -0.000177598 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AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000186435 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C20H9FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.21120319999983 0 1 AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15833.inp" -scrdir="/scratch/" chk=000186435-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 000186435 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 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000587 0.000197 0.005956 0.001521 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.344945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.2968390125 248 588 248 77 77 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 32 32 32 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 0 291.21120319999983 AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.410276 0.000000 11.116524 7.122700 0.000000 6.214572 3.708685 4.918771 0.000000 7.443010 4.889312 3.716584 1.441428 0.000000 4.942497 4.227425 6.199205 1.446212 2.501811 0.000000 6.528936 2.415885 5.126022 1.435610 2.473924 2.512047 0.000000 3.710048 3.711651 7.443883 2.525230 3.848263 1.479498 2.917711 0.000000 7.619156 6.177816 4.194027 2.496611 1.440638 2.887818 3.796146 4.367211 0.000000 8.698931 5.100430 2.429219 2.491020 1.434516 3.812578 2.846773 5.016155 2.488915 0.000000 4.190099 2.415755 7.594574 2.906365 4.347775 2.523859 2.543060 1.433667 5.224654 5.211418 0.000000 5.677768 1.276038 6.582305 2.546135 3.852623 2.951407 1.492846 2.549018 5.042479 4.339136 1.488564 0.000000 5.233558 5.638298 6.447885 2.452224 2.835590 1.411744 3.778845 2.534789 2.460716 4.270105 3.827593 4.362442 0.000000 7.916595 2.841508 4.282633 2.468933 2.838258 3.797998 1.410709 4.328411 4.278862 2.448025 3.832885 2.500947 4.920813 0.000000 6.624228 6.463585 5.603283 2.840686 2.452630 2.469917 4.275879 3.836839 1.409263 3.765243 4.993547 5.220943 1.415702 5.114410 0.000000 8.893781 4.253238 2.871324 2.858576 2.461976 4.304757 2.454310 5.197969 3.776302 1.409884 4.997369 3.808069 5.119386 1.411880 4.914605 0.000000 9.022029 7.391522 3.648870 3.823316 2.502236 4.344376 4.975916 5.823704 1.456596 2.872576 6.644345 6.333996 3.802983 5.147816 2.503918 4.282429 0.000000 9.992571 6.568004 1.278074 3.870246 2.549830 5.051585 4.348638 6.370862 2.915959 1.501973 6.682973 5.840742 5.197761 3.818569 4.325211 2.517057 2.486822 0.000000 2.405012 4.863594 8.719811 3.838839 5.038235 2.537492 4.339849 1.422409 5.269756 6.309757 2.448010 3.829082 2.990164 5.750479 4.405839 6.595847 6.699805 7.587956 0.000000 3.684338 2.828262 8.947894 4.326013 5.767370 3.828675 3.834489 2.478583 6.616921 6.593751 1.419772 2.492686 5.012304 4.991766 6.279108 6.261700 8.047846 8.077358 2.824124 0.000000 10.060569 7.556545 2.405611 4.335044 2.893801 5.198695 5.191908 6.643724 2.476492 2.533552 7.241368 6.657092 4.937140 4.981465 3.762736 3.827548 1.375629 1.474204 7.682658 8.661054 0.000000 1.405689 5.033254 9.880570 4.961821 6.268489 3.806837 5.157516 2.437253 6.625024 7.452176 2.784437 4.272107 4.388174 6.532949 5.803599 7.553953 8.066906 8.803021 1.399115 2.401123 9.001421 0.000000 2.419127 4.231399 10.025855 5.204840 6.619119 4.356594 5.002501 2.877314 7.243702 7.619029 2.459779 3.797204 5.265237 6.260754 6.645378 7.456680 8.699887 9.061518 2.473781 1.403139 9.475951 1.409623 0.000000 4.606392 6.287452 7.513476 3.453552 3.928181 2.178745 4.682274 2.775102 3.431552 5.362657 4.197851 5.025541 1.093176 5.910846 2.156024 6.193958 4.658767 6.253304 2.667945 5.167402 5.883801 4.019071 5.122851 0.000000 8.327033 2.475430 4.960395 3.445735 3.932378 4.661256 2.151345 4.932344 5.373016 3.447531 4.140941 2.664521 5.882753 1.094408 6.176711 2.191021 6.219316 4.706303 6.327331 5.070420 5.966737 6.922433 6.430601 6.823561 0.000000 7.072412 7.540803 6.217071 3.936593 3.448161 3.452502 5.371866 4.708644 2.168582 4.652843 5.960545 6.288640 2.175186 6.184904 1.095998 5.891986 2.728737 4.958371 5.040221 7.183972 4.099662 6.428700 7.409253 2.466516 7.255723 0.000000 9.952519 4.925132 2.518017 3.953166 3.442794 5.399271 3.453818 6.269962 4.640961 2.154029 5.979342 4.692997 6.181075 2.193178 5.875109 1.094791 4.889501 2.688812 7.675472 7.181078 4.148037 8.598707 8.428116 7.262972 2.554860 6.799461 0.000000 9.338909 8.343030 4.549392 4.687718 3.480598 4.956924 5.938568 6.418221 2.194409 3.969077 7.387192 7.231287 4.131330 6.211246 2.719778 5.378959 1.097067 3.484807 7.117305 8.759733 2.148970 8.511846 9.282017 4.793668 7.290954 2.483794 5.974480 0.000000 2.590887 5.857795 8.942283 4.242556 5.226615 2.809215 5.022589 2.208690 5.154570 6.598804 3.459824 4.747755 2.707702 6.417273 4.061516 7.092515 6.509508 7.742650 1.092165 3.914678 7.627387 2.143100 3.438149 2.016970 7.108113 4.483479 8.186637 6.763894 0.000000 4.591879 2.450544 9.227356 4.919981 6.336646 4.679886 4.129944 3.451442 7.336191 6.973456 2.156889 2.647312 5.953236 5.060430 7.149801 6.425119 8.728553 8.475132 3.917513 1.094027 9.209956 3.409977 2.180437 6.198140 4.900318 8.105336 7.237216 9.515862 5.008491 0.000000 11.097918 8.593830 2.635916 5.429566 3.988199 6.271792 6.254118 7.725702 3.481253 3.513510 8.335928 7.729138 5.923815 5.945227 4.666350 4.699983 2.165430 2.193268 8.734154 9.755563 1.094808 10.066984 10.565718 6.817848 6.880794 4.823963 4.832835 2.509836 8.628850 10.296402 0.000000 2.647683 4.906840 11.057260 6.276192 7.698353 5.449544 5.984970 3.970123 8.336847 8.664226 3.463533 4.685267 6.329771 7.182042 7.720089 8.430529 9.793084 10.119992 3.453265 2.193337 10.562752 2.176682 1.093249 6.121190 7.245614 8.456675 9.368328 10.368922 4.316958 2.556072 11.653585 0.000000 C20H9FO2 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 0 291.21120319999983 AuxInfo=1/0/N:15,17,23,13,20,16,14,21,19,9,22,6,11,10,7,8,18,5,4,12,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:32FO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s4;s6;s5;s5;s8;s2s7s11;s6;s7;s9s13;s10s14;s9;s3s10;s8;s11;s17s18;s1s19;s20s22;s13;s14;s15;s16;s17;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5905593 0.1672543 0.1303402 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= 12246 NPrTT= 64771 LenC2= 10649 LenP2D= 35165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.20D-05 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1016.31461705443 -1016.29261714471 0.021999909713 -1015.96647226752 0.326144877195 -1016.37884528565 -0.412373018131 -1016.49987330536 -0.121028019709 -1016.55881495289 -0.058941647538 -1016.58264620757 -0.023831254671 -1016.58703860813 -0.004392400561 -1016.58859370107 -0.001555092944 -1016.58867122781 -0.000077526744 -1016.58870043382 -0.000029206006 -1016.58871247862 -0.000012044797 -1016.58871456964 -0.000002091019 -1016.58871420440 0.000000365238 -1016.58871445581 -0.000000251408 -1016.58871411047 0.000000345340 -1016.58871417648 -0.000000066011 -1016.58871037771 0.000003798765 -1016.58872434606 -0.000013968350 -1016.58873422852 -0.000009882452 -1016.58873283131 0.000001397203 -1016.58873424281 -0.000001411497 -1016.58873430615 -0.000000063339 -1016.58873430683 -0.000000000684 -1016.58873430694 -0.000000000105 -1016.58873430699 -0.000000000050 -1016.58873430695 0.000000000033 -1016.58873431 27 1.011691199200e+03 -5.763337786587e+03 2.038761014067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.33D-14 1.01D-09 XBig12= 3.36D+03 5.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.33D-14 1.01D-09 XBig12= 1.40D+03 6.80D+00. 96 vectors produced by pass 2 Test12= 1.33D-14 1.01D-09 XBig12= 4.80D+00 1.96D-01. 96 vectors produced by pass 3 Test12= 1.33D-14 1.01D-09 XBig12= 5.32D-03 7.66D-03. 93 vectors produced by pass 4 Test12= 1.33D-14 1.01D-09 XBig12= 1.20D-06 8.46D-05. 26 vectors produced by pass 5 Test12= 1.33D-14 1.01D-09 XBig12= 1.86D-10 1.30D-06. 2 vectors produced by pass 6 Test12= 1.33D-14 1.01D-09 XBig12= 3.03D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 505 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 438.845 8.627 261.320 -0.001 0.002 80.266 1194.332 7.031 710.560 -0.010 0.006 124.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4365.600S Mon Oct 9 12:39:28 2017 -24.29567 -18.76455 -18.75863 -10.01794 -10.00280 -9.99560 -9.96268 -9.95945 -9.95394 -9.95213 -9.95008 -9.94722 -9.94621 -9.94559 -9.94532 -9.94506 -9.94341 -9.94293 -9.94144 -9.93890 -9.93673 -9.93641 -9.92992 -1.12512 -0.95771 -0.94843 -0.84484 -0.82103 -0.78877 -0.78024 -0.73662 -0.72646 -0.71064 -0.70584 -0.68894 -0.64118 -0.61694 -0.60112 -0.58249 -0.58035 -0.56550 -0.53022 -0.51664 -0.49181 -0.48553 -0.47891 -0.47348 -0.45105 -0.44541 -0.43000 -0.42187 -0.41818 -0.41548 -0.40663 -0.40612 -0.40119 -0.38560 -0.38296 -0.38054 -0.37331 -0.36713 -0.36115 -0.35770 -0.35291 -0.34278 -0.33313 -0.32364 -0.32261 -0.31668 -0.30534 -0.26677 -0.26029 -0.25648 -0.24823 -0.22084 -0.21914 -0.21189 -0.15841 -0.10487 -0.08786 -0.07427 -0.06401 -0.03437 -0.01550 0.03003 0.03263 0.04221 0.06912 0.08559 0.09412 0.09596 0.10185 0.11188 0.12649 0.12853 0.13956 0.14405 0.14765 0.15020 0.15966 0.16345 0.17241 0.18023 0.18743 0.19397 0.19665 0.20581 0.21600 0.22467 0.22909 0.23403 0.24244 0.24307 0.24944 0.25773 0.26644 0.26928 0.27055 0.27781 0.28106 0.28334 0.28686 0.30390 0.30760 0.30764 0.31142 0.32174 0.32271 0.32357 0.32479 0.33219 0.34438 0.34700 0.35116 0.35245 0.35879 0.36308 0.36463 0.36873 0.37275 0.37378 0.37751 0.37947 0.38938 0.40314 0.40440 0.40441 0.41927 0.43531 0.44287 0.44805 0.45564 0.46466 0.46975 0.47325 0.48518 0.49258 0.50604 0.51212 0.51494 0.52258 0.53275 0.53938 0.55694 0.56746 0.58216 0.59128 0.60146 0.61183 0.62198 0.62473 0.63150 0.64590 0.64695 0.67692 0.68720 0.69406 0.72842 0.75095 0.75584 0.76765 0.78824 0.80161 0.80782 0.82061 0.85849 0.87479 0.87694 0.88296 0.91335 0.92670 0.92738 0.94410 0.94681 0.95289 0.95660 0.96917 0.98230 0.98557 1.00946 1.01295 1.02884 1.05234 1.07812 1.09392 1.10717 1.11955 1.15528 1.16822 1.17113 1.17831 1.19718 1.21048 1.23014 1.25392 1.26069 1.26578 1.33390 1.38160 1.40556 1.44548 1.47049 1.67804 1.68928 1.91727 22.19171 22.39123 22.47008 22.48928 22.50938 22.54177 22.55810 22.59080 22.59446 22.61663 22.65385 22.65661 22.68886 22.70783 22.71400 22.73376 22.74315 22.75564 22.77121 22.79930 41.54240 41.54771 52.97091 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 F O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H -0.193296 -0.177495 -0.209436 0.135017 0.087528 0.364444 0.278092 0.329536 0.499324 0.247425 0.230531 -0.414588 -0.446957 -0.447219 -0.528616 -0.432168 -0.390664 -0.038697 -0.525690 -0.373519 -0.346537 0.332057 -0.393241 0.236322 0.299910 0.249916 0.294191 0.246283 0.256734 0.301038 0.260308 0.269466 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O C C C C C C C C C C C C C C C C C C C C -0.193296 -0.177495 -0.209436 0.135017 0.087528 0.364444 0.278092 0.329536 0.499324 0.247425 0.230531 -0.414588 -0.210635 -0.147309 -0.278700 -0.137977 -0.144381 -0.038697 -0.268956 -0.072482 -0.086229 0.332057 -0.123775 0.00000 6.31184837e-01 -1.80069104e+00 1.91483262e-04 4.38844776e+02 8.62676466e+00 2.61319782e+02 -5.74175657e-04 1.98351408e-03 8.02664046e+01 -5.4888 -0.0010 -0.0004 0.0002 7.1598 12.9156 38.7123 75.5243 97.5724 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 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 38.6985 75.5237 97.5719 105.1549 154.9225 156.4957 202.5266 246.3424 252.1077 266.9028 306.8362 319.8396 342.6805 356.4761 390.1496 410.7492 434.1163 448.2709 458.1431 465.9008 496.0481 499.0772 549.4185 565.7889 572.0152 595.8418 609.6191 631.1747 651.0704 672.8769 684.3652 710.2753 738.3950 756.8710 799.8012 800.8641 834.5507 837.6622 841.0473 869.0835 879.5404 889.2515 900.5977 938.2104 958.3625 975.8382 995.7200 1000.9285 1000.9516 1026.1181 1069.4921 1103.1160 1121.5806 1137.4771 1153.6642 1167.6050 1187.7184 1208.7612 1235.2572 1250.2978 1277.3961 1289.1259 1304.4001 1344.1374 1379.0497 1388.2167 1401.2368 1405.1294 1424.9542 1442.0882 1470.9214 1478.9280 1515.2011 1522.6130 1533.2582 1564.1555 1577.5218 1588.2584 1597.3603 1617.0748 1626.6279 3123.3409 3136.0004 3151.4781 3161.2553 3164.2577 3167.0329 3167.7888 3180.7196 3183.0796 9.7055 5.2182 7.3254 8.5092 4.8862 9.0720 4.5816 12.1000 6.9341 4.8090 9.3187 6.0146 10.3456 7.6335 3.9553 7.3943 7.9297 3.3950 7.8611 3.2863 6.2455 4.1949 6.4692 4.7275 5.7459 6.9652 7.7669 3.4948 4.1303 6.6008 7.3775 3.3193 3.3785 7.1876 5.5477 2.3608 6.5394 1.5683 1.8920 1.8471 1.5233 6.9268 2.0808 2.3260 4.8370 1.4713 1.4334 3.7077 1.3981 1.4307 2.6269 2.0452 1.9486 1.5321 1.9318 2.1089 1.6898 1.8766 2.0759 1.5285 2.6764 1.8879 3.8703 2.8515 3.8951 5.2554 2.9398 7.6960 7.8850 4.3125 3.2096 3.7239 7.0554 6.1208 8.9304 6.2357 6.8311 7.3169 7.3145 7.4461 7.5417 1.0893 1.0891 1.0887 1.0894 1.0946 1.0965 1.0964 1.0913 1.0966 0.0086 0.0175 0.0411 0.0554 0.0691 0.1309 0.1107 0.4326 0.2597 0.2018 0.5169 0.3625 0.7158 0.5715 0.3547 0.7350 0.8805 0.4019 0.9722 0.4203 0.9054 0.6156 1.1506 0.8916 1.1077 1.4569 1.7007 0.8203 1.0316 1.7608 2.0358 0.9866 1.0853 2.4259 2.0909 0.8921 2.6834 0.6483 0.7885 0.8220 0.6943 3.2272 0.9944 1.2063 2.6175 0.8255 0.8373 2.1885 0.8253 0.8875 1.7703 1.4663 1.4442 1.1679 1.5149 1.6940 1.4044 1.6155 1.8663 1.4078 2.5731 1.8485 3.8799 3.0354 4.3644 5.9672 3.4008 8.9526 9.4331 5.2841 4.0915 4.7989 9.5436 8.3606 12.3695 8.9886 10.0159 10.8748 10.9961 11.4721 11.7569 6.2606 6.3107 6.3710 6.4143 6.4570 6.4796 6.4822 6.5051 6.5463 0.4121 0.0029 4.0667 5.9573 0.0527 1.3372 7.5729 1.6085 0.0867 0.0999 5.1093 0.0374 0.0093 16.8549 0.2736 3.4096 11.1060 3.0560 3.5313 0.4153 4.2450 3.3353 3.5025 1.4996 5.0983 5.6727 1.7829 1.2332 4.1604 3.7005 6.3558 6.9409 0.6262 6.4042 3.5623 30.5463 2.8395 27.5057 1.0032 1.4526 117.3910 58.3727 0.0874 21.6592 19.9367 0.0672 3.4489 13.4542 0.4525 0.3251 18.5919 9.5525 3.0595 17.2895 49.4589 4.0818 18.3333 15.1355 19.0497 13.5377 36.9896 59.4204 149.5073 50.1494 1.2926 7.4599 17.5893 12.3110 5.1740 12.3645 59.0785 19.4015 193.2060 9.3365 156.1593 30.9600 17.4659 76.0797 61.5090 61.4477 82.5557 12.9590 13.2808 0.6827 1.0670 8.8453 9.2897 4.1659 2.9396 6.2292 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.33 0.00 0.00 -0.26 0.00 0.00 0.37 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 -0.25 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.17 0.00 0.00 0.12 0.00 0.00 -0.33 0.00 0.00 0.01 0.00 0.00 -0.33 0.00 0.00 0.20 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 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