Gaussian 09 GINC-KIMIK2033 CBGUSER 000034176 EM64L-G09RevD.01 2-May-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 234.18799999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32433.inp" -scrdir="/scratch/" chk=000034176.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034176 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 3 4 7 15 16 5 7 20 6 8 21 6 9 10 22 23 13 14 11 24 12 25 12 26 27 17 28 18 29 30 31 32 33 34 35 19 36 19 37 38 1.4502 1.4531 1.4345 1.4725 1.4725 1.4883 1.5185 1.0945 1.4919 1.4875 1.0962 1.3896 1.3852 1.3859 1.0983 1.0983 1.3969 1.3969 1.3961 1.0846 1.3961 1.0845 1.4027 1.0866 1.0865 1.3948 1.0869 1.3949 1.0859 1.0959 1.097 1.0939 1.0956 1.0956 1.0959 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 7 7 15 1 1 1 5 5 7 1 1 1 6 6 8 3 3 6 4 4 5 2 2 2 3 3 22 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 17 8 8 18 2 2 2 30 30 31 2 2 2 33 33 34 13 13 19 14 14 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 15 16 16 5 7 20 7 20 20 6 8 21 8 21 21 6 9 9 5 10 10 3 22 23 22 23 23 13 14 14 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 36 36 19 37 37 18 38 38 110.0546 111.4724 111.4775 109.3464 104.4825 108.5226 108.0141 114.5391 106.8209 113.8874 104.3036 107.649 107.033 114.1414 110.9575 112.1427 109.4041 129.4892 121.0813 109.3764 129.4849 121.1192 111.3523 110.9005 109.1635 110.0724 108.6976 106.5061 120.1397 120.1482 119.712 118.3889 121.2958 120.3141 118.3499 121.4202 120.2298 120.5331 119.8082 119.6573 120.5224 119.8133 119.6634 120.1466 120.595 119.2584 120.1353 121.9002 117.959 112.2808 110.3038 111.8843 107.7545 109.4353 104.8418 110.4034 110.5754 111.9825 106.6197 108.472 108.6104 120.0019 120.0019 119.9962 120.0033 120.0201 119.9762 120.0009 120.0008 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 4 4 4 3 3 3 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 1 1 7 7 20 20 1 1 1 5 5 5 20 20 20 1 1 8 8 21 21 1 1 6 6 21 21 3 3 9 9 3 3 6 6 4 4 5 5 4 4 14 14 4 4 13 13 5 5 24 24 6 6 25 25 9 9 26 26 8 8 28 28 8 8 29 29 13 13 36 36 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 7 20 6 8 21 3 22 23 3 22 23 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 6 9 2 22 23 2 22 23 2 22 23 5 10 5 10 5 10 13 14 13 14 13 14 4 10 4 10 11 24 11 24 12 25 12 25 17 28 17 28 18 29 18 29 12 26 12 26 11 27 11 27 10 27 10 27 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 -15.3896 -137.9994 98.0811 15.0603 136.664 -102.5957 -60.0003 62.9387 179.9831 177.4985 -59.5625 57.4819 -51.3589 -171.5559 72.1521 72.3584 -47.8385 -164.1305 -58.2471 -175.9952 62.7306 178.0385 60.2904 -60.9838 9.6191 -172.2284 128.2135 -53.634 -104.6965 73.4559 -63.8733 172.7145 56.4184 179.838 56.4258 -59.8703 56.4633 -66.9489 176.755 -8.7461 172.8733 -125.949 55.6703 106.1745 -72.2061 150.0211 -29.9877 -94.7201 85.2711 32.5479 -147.4608 -0.5328 178.0074 -178.8679 -0.3278 -178.2932 1.3033 -0.328 179.2684 178.9833 -0.8762 0.7678 -179.0918 179.9912 0.0176 -0.0001 -179.9736 -179.9801 -0.8579 0.0111 179.1333 0.5271 -179.9154 -179.0735 0.484 -0.5622 179.7867 179.2991 -0.352 -0.0825 179.5691 -179.6407 0.0109 -0.0045 -179.9795 179.9694 -0.0057 -0.0176 179.7872 -179.1739 0.631 -0.002 -179.9424 179.9731 0.0326 0.013 179.9534 -179.7919 0.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10552 LenP2D= 34257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00106 0.00174 0.00356 0.00522 0.00598 0.01192 0.01396 0.01592 0.01700 0.01768 0.02003 0.02085 0.02118 0.02129 0.02142 0.02149 0.02157 0.02161 0.02172 0.02195 0.02200 0.02215 0.02226 0.02349 0.04398 0.04571 0.05500 0.05650 0.05921 0.06412 0.06997 0.07090 0.07475 0.07687 0.08367 0.09398 0.09544 0.12017 0.13555 0.14381 0.15371 0.15560 0.15850 0.15947 0.15978 0.15992 0.15995 0.15999 0.16004 0.16019 0.16050 0.16101 0.16216 0.16607 0.16898 0.19147 0.20228 0.21047 0.21935 0.21997 0.22015 0.22455 0.23116 0.23626 0.24608 0.24884 0.26119 0.29294 0.29908 0.31042 0.33048 0.33570 0.33848 0.33956 0.34067 0.34157 0.34228 0.34257 0.34451 0.34510 0.34788 0.35040 0.35074 0.35196 0.35219 0.35256 0.35268 0.35276 0.35312 0.35407 0.35451 0.35640 0.36899 0.39560 0.40911 0.41971 0.42119 0.42805 0.43229 0.45636 0.46211 0.46359 0.46443 0.46504 0.47379 0.48552 0.49489 RFO step: Lambda=-2.41921431D-09. 1 2 0.00097159 0.00000053 0.00000032 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.82602 2.81861 2.78968 2.78447 2.78635 2.87260 2.91439 2.09994 2.88579 2.87527 2.10289 2.66981 2.66269 2.65896 2.12113 2.08793 2.67510 2.67718 2.67704 2.07130 2.67665 2.07073 2.67649 2.07073 2.07062 2.67222 2.07429 2.66653 2.06949 2.12009 2.08710 2.08720 2.08630 2.08838 2.11824 2.67051 2.07090 2.67581 2.07127 2.07099 1.91325 1.97358 1.97797 1.96421 1.81615 1.90373 1.88455 2.00665 1.93312 1.91376 1.81247 1.92458 1.89664 2.01391 1.91461 1.89783 1.91627 2.26370 2.10314 1.91369 2.25613 2.11310 1.97519 1.94769 1.90214 1.89761 1.86723 1.86936 2.09363 2.10922 2.07991 2.07345 2.11207 2.09766 2.07045 2.10659 2.10604 2.10372 2.09034 2.08911 2.10248 2.09146 2.08924 2.10475 2.08706 2.09133 2.10078 2.07669 2.10547 1.97572 1.91399 1.92744 1.88634 1.88086 1.87633 1.91306 1.91074 1.98649 1.88222 1.88855 1.87980 2.09387 2.09363 2.09564 2.09870 2.09254 2.09194 2.08828 2.09740 2.09746 -0.29423 -2.44391 1.76065 0.30281 2.47013 -1.73446 -1.36943 0.77769 2.83859 2.65165 -1.48442 0.57648 -1.13081 3.04442 0.97977 1.13829 -0.96968 -3.03432 -0.98422 -3.04548 1.13322 3.03212 0.97086 -1.13362 0.16774 -2.98784 2.24864 -0.90694 -1.85328 1.27432 -1.38979 2.71882 0.70543 2.86191 0.68733 -1.32606 0.67057 -1.50402 2.76579 -0.19430 2.97246 -2.30254 0.86422 1.83035 -1.28607 2.40240 -0.77082 -1.83461 1.27535 0.32453 -2.84869 0.01660 3.13544 -3.11250 0.00634 -3.13174 0.00876 -0.00542 3.13507 3.11195 -0.04449 -0.00196 3.12478 3.09814 -0.05389 -0.01236 3.11880 -3.10413 0.06109 0.00608 -3.11189 0.00032 -3.13699 -3.14019 0.00569 -0.00316 3.13502 -3.12991 0.00827 0.00401 -3.13417 3.14132 0.00313 0.00824 3.13926 -3.12289 0.00813 0.00431 -3.13438 3.12188 -0.01680 0.00225 3.13476 -3.12876 0.00375 -0.00849 -3.14100 3.13019 -0.00231 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00006 -0.00006 0.00000 0.00003 0.00002 -0.00007 -0.00007 0.00009 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00010 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00000 -0.00014 0.00007 0.00005 0.00008 0.00035 0.00035 0.00032 0.00042 0.00043 0.00040 0.00004 0.00010 0.00007 -0.00004 0.00002 -0.00001 0.00011 0.00009 0.00009 0.00012 0.00009 0.00010 0.00004 0.00001 0.00004 0.00001 0.00005 0.00002 0.00050 0.00047 0.00051 0.00053 0.00050 0.00054 0.00060 0.00057 0.00061 -0.00004 -0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00131 0.00123 0.00132 0.00125 0.00126 0.00118 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00006 0.00000 0.00002 -0.00003 -0.00007 -0.00001 -0.00005 -0.00011 -0.00018 -0.00004 -0.00011 0.00014 0.00020 0.00006 0.00012 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00009 0.00000 0.00001 -0.00006 -0.00006 0.00011 0.00005 0.00004 -0.00001 -0.00008 -0.00003 -0.00009 -0.00004 2.82601 2.81857 2.78967 2.78446 2.78633 2.87264 2.91435 2.09995 2.88582 2.87527 2.10290 2.66980 2.66268 2.65895 2.12115 2.08795 2.67512 2.67716 2.67705 2.07130 2.67666 2.07073 2.67649 2.07073 2.07062 2.67220 2.07429 2.66655 2.06949 2.12011 2.08710 2.08719 2.08630 2.08838 2.11825 2.67053 2.07091 2.67580 2.07128 2.07099 1.91324 1.97365 1.97791 1.96415 1.81615 1.90375 1.88457 2.00658 1.93305 1.91385 1.81248 1.92460 1.89668 2.01388 1.91458 1.89783 1.91626 2.26370 2.10314 1.91368 2.25614 2.11310 1.97529 1.94769 1.90211 1.89755 1.86722 1.86935 2.09357 2.10928 2.07991 2.07345 2.11207 2.09766 2.07045 2.10661 2.10603 2.10372 2.09033 2.08912 2.10249 2.09145 2.08924 2.10475 2.08705 2.09133 2.10077 2.07665 2.10552 1.97570 1.91397 1.92748 1.88632 1.88087 1.87635 1.91308 1.91076 1.98646 1.88222 1.88855 1.87980 2.09387 2.09363 2.09564 2.09871 2.09252 2.09194 2.08828 2.09741 2.09746 -0.29430 -2.44391 1.76051 0.30287 2.47018 -1.73438 -1.36908 0.77805 2.83891 2.65207 -1.48399 0.57688 -1.13077 3.04451 0.97984 1.13825 -0.96966 -3.03433 -0.98411 -3.04539 1.13331 3.03224 0.97096 -1.13353 0.16778 -2.98783 2.24868 -0.90694 -1.85323 1.27434 -1.38928 2.71929 0.70595 2.86244 0.68782 -1.32552 0.67116 -1.50345 2.76639 -0.19434 2.97244 -2.30260 0.86418 1.83035 -1.28606 2.40371 -0.76959 -1.83329 1.27660 0.32578 -2.84751 0.01660 3.13542 -3.11248 0.00635 -3.13171 0.00882 -0.00542 3.13510 3.11193 -0.04456 -0.00197 3.12472 3.09802 -0.05407 -0.01240 3.11869 -3.10399 0.06128 0.00614 -3.11176 0.00031 -3.13700 -3.14023 0.00566 -0.00316 3.13503 -3.12987 0.00833 0.00402 -3.13418 3.14132 0.00313 0.00820 3.13928 -3.12287 0.00822 0.00430 -3.13437 3.12182 -0.01686 0.00235 3.13481 -3.12872 0.00373 -0.00857 -3.14103 3.13010 -0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.004849 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.687181e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 3 4 7 15 16 5 7 20 6 8 21 6 9 10 22 23 13 14 11 24 12 25 12 26 27 17 28 18 29 30 31 32 33 34 35 19 36 19 37 38 1.4955 1.4915 1.4762 1.4735 1.4745 1.5201 1.5422 1.1112 1.5271 1.5215 1.1128 1.4128 1.409 1.4071 1.1225 1.1049 1.4156 1.4167 1.4166 1.0961 1.4164 1.0958 1.4163 1.0958 1.0957 1.4141 1.0977 1.4111 1.0951 1.1219 1.1044 1.1045 1.104 1.1051 1.1209 1.4132 1.0959 1.416 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 7 7 15 1 1 1 5 5 7 1 1 1 6 6 8 3 3 6 4 4 5 2 2 2 3 3 22 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 17 8 8 18 2 2 2 30 30 31 2 2 2 33 33 34 13 13 19 14 14 19 17 17 18 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 4 15 16 16 5 7 20 7 20 20 6 8 21 8 21 21 6 9 9 5 10 10 3 22 23 22 23 23 13 14 14 11 24 24 12 25 25 12 26 26 11 27 27 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 19 36 36 19 37 37 18 38 38 109.621 113.0778 113.3292 112.541 104.0579 109.0754 107.9768 114.9725 110.7595 109.6504 103.8467 110.2703 108.6696 115.3886 109.6991 108.7375 109.7943 129.7002 120.5008 109.6462 129.2664 121.0719 113.17 111.5943 108.9846 108.7248 106.9846 107.1062 119.9561 120.8496 119.1699 118.8002 121.0125 120.1873 118.6281 120.6989 120.6675 120.5344 119.7678 119.6974 120.4635 119.8318 119.7045 120.5935 119.5796 119.8242 120.3657 118.9856 120.6346 113.2007 109.6638 110.4341 108.0792 107.7653 107.506 109.6102 109.4774 113.8176 107.8433 108.2061 107.7045 119.97 119.9561 120.0711 120.2468 119.8937 119.8592 119.6498 120.1723 120.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 4 4 3 3 3 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 1 1 7 7 20 20 1 1 1 5 5 5 20 20 20 1 1 8 8 21 21 1 1 6 6 21 21 3 3 9 9 3 3 6 6 4 4 5 5 4 4 14 14 4 4 13 13 5 5 24 24 6 6 25 25 9 9 26 26 8 8 28 28 8 8 29 29 13 13 36 36 14 14 37 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 7 20 6 8 21 3 22 23 3 22 23 30 31 32 30 31 32 33 34 35 33 34 35 6 9 6 9 6 9 2 22 23 2 22 23 2 22 23 5 10 5 10 5 10 13 14 13 14 13 14 4 10 4 10 11 24 11 24 12 25 12 25 17 28 17 28 18 29 18 29 12 26 12 26 11 27 11 27 10 27 10 27 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 -16.8579 -140.0258 100.8776 17.3495 141.5282 -99.3774 -78.4625 44.5584 162.6391 151.9283 -85.0507 33.03 -64.7904 174.4322 56.1367 65.219 -55.5585 -173.854 -56.3915 -174.4931 64.9287 173.7278 55.6263 -64.9519 9.6108 -171.1907 128.8375 -51.964 -106.1851 73.0134 -79.6289 155.7767 40.4183 163.9753 39.3809 -75.9775 38.4207 -86.1737 158.4679 -11.1326 170.3095 -131.9261 49.5161 104.8716 -73.6863 137.6472 -44.1649 -105.1156 73.0724 18.594 -163.218 0.9512 179.6476 -178.3331 0.3633 -179.4355 0.5018 -0.3108 179.6266 178.3017 -2.5492 -0.1125 179.0366 177.5102 -3.0876 -0.7082 178.694 -177.8536 3.5 0.3484 -178.298 0.0182 -179.7362 -179.9197 0.3259 -0.1812 179.6231 -179.3306 0.4737 0.2296 -179.5749 179.9842 0.1796 0.4721 179.8664 -178.9286 0.4657 0.2467 -179.5866 178.8705 -0.9627 0.1289 179.6082 -179.2647 0.2147 -0.4865 -179.9659 179.3468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.883617 0.000000 1.450227 2.439202 0.000000 1.453146 4.296357 2.379099 0.000000 2.323289 3.782200 1.488280 2.352152 0.000000 2.325674 4.651181 2.349519 1.491935 1.389627 0.000000 2.409996 1.434482 1.518478 3.573083 2.529408 3.539124 0.000000 2.373801 4.974750 3.527177 1.487485 3.494389 2.500753 4.348210 0.000000 3.681294 4.563293 2.599182 3.672257 1.385190 2.416048 3.209143 4.723685 0.000000 3.685241 5.976444 3.670025 2.603127 2.417140 1.385926 4.770315 3.199812 2.821021 0.000000 4.655880 5.901846 3.823696 4.240913 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13235 0.85932 0.94202 0.92943 0.95277 1.13686 1.33917 0.16323 0.35948 0.45613 1.15936 0.83088 0.83562 0.72727 1.10235 0.99113 0.93386 0.24579 0.12815 0.06564 1.17432 0.81386 0.74132 0.58480 0.81485 0.85785 0.92881 0.03404 0.05767 0.14620 1.17430 0.81385 0.74071 0.64161 0.82135 0.83399 0.96068 0.03553 0.07136 0.21860 1.17430 0.81370 0.75612 0.39351 0.91441 0.90923 0.81248 -0.16888 -0.01462 0.14050 1.17431 0.81370 0.75755 0.39750 0.91672 0.90851 0.80724 -0.09268 -0.01014 0.10839 1.17427 0.81405 0.73625 0.61756 0.93072 0.83720 0.90075 0.23192 0.06799 0.12715 1.17433 0.81384 0.75942 0.36778 0.91988 0.83536 0.86453 -0.17450 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0.52021 0.24785 0.52006 0.24738 0.52136 0.24394 0.51698 0.23099 0.51793 0.29188 0.51629 0.25782 0.51878 0.22914 0.51727 0.25335 0.51674 0.25198 0.51856 0.29310 0.52116 0.25044 0.52103 0.25084 0.52096 0.24848 -1.3055 -1.8297 -0.6989 2.3539 -96.3772 -110.1169 -110.3791 -2.4111 2.5631 -4.8336 9.2472 -4.4925 -4.7547 -2.4111 2.5631 -4.8336 33.9077 -44.1895 11.5475 4.3532 7.3881 5.3818 10.4716 2.2236 -27.1464 -15.9417 -3980.5584 -2526.8535 -573.4053 71.2381 -0.9497 18.8157 55.6414 -14.1252 -9.6297 -1079.7160 -796.7079 -531.5549 -20.8754 -6.9315 25.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157586 0.000000 1.495464 2.519784 0.000000 1.491547 4.589035 2.441136 0.000000 2.377294 3.870413 1.520114 2.403908 0.000000 2.376336 4.846266 2.400274 1.527097 1.412801 0.000000 2.474343 1.476233 1.542230 3.672674 2.582388 3.615695 0.000000 2.472293 5.458492 3.677530 1.521525 3.626307 2.576723 4.571769 0.000000 3.759709 4.579152 2.651881 3.742977 1.409033 2.449923 3.270287 4.872991 0.000000 3.754032 6.172300 3.740080 2.651754 2.455153 1.407059 4.857537 3.249135 2.854181 0.000000 4.747907 5.961833 3.897640 4.319331 2.432172 2.808682 4.599314 5.256176 1.416630 2.458951 0.000000 4.746060 6.636604 4.318267 3.898487 2.815059 2.428134 5.249252 4.591530 2.460002 1.416423 1.416338 0.000000 3.678869 6.753071 4.925862 2.543614 4.786595 3.550007 5.939517 1.415600 5.980096 3.860433 6.167390 5.261920 0.000000 2.939264 5.351653 4.020775 2.555926 4.057979 3.291111 4.451836 1.416703 5.192702 3.939387 5.623148 5.092474 2.442522 0.000000 4.138344 1.473480 3.187140 5.478712 4.408974 5.563411 2.460829 6.573429 4.847430 6.835052 6.262209 7.123481 7.815122 6.648996 0.000000 4.178190 1.474471 3.787298 5.607127 5.033942 5.932937 2.465219 6.187585 5.680797 7.218223 7.011063 7.680606 7.498808 5.768995 2.451718 0.000000 4.844048 7.761027 6.129383 3.847983 5.989071 4.760330 6.965819 2.457867 7.128580 4.907335 7.226836 6.241632 1.414077 2.825897 8.936561 8.318819 0.000000 4.302620 6.570395 5.423320 3.851826 5.421314 4.568462 5.743655 2.453423 6.480305 4.970269 6.768312 6.100698 2.820058 1.411069 7.930014 6.792584 2.445783 0.000000 5.098051 7.685200 6.339212 4.361419 6.256719 5.179452 6.886025 2.840508 7.346608 5.386034 7.493244 6.614528 2.448101 2.451335 8.990238 8.012214 1.413174 1.415978 0.000000 2.120625 2.635408 1.111242 3.020565 2.177861 3.056237 2.183108 4.407278 3.084739 4.335790 4.348429 4.850237 5.508071 4.949271 2.822104 4.080618 6.798530 6.348847 7.159356 0.000000 2.127362 5.146614 3.016919 1.112800 3.038853 2.171632 4.414018 2.154334 4.309848 3.072897 4.822336 4.328133 2.617515 3.439844 5.854884 6.277997 4.025115 4.598824 4.836171 3.226605 0.000000 3.403857 2.158430 2.179404 4.387694 2.690358 3.949066 1.122451 5.340681 2.854026 5.000486 4.179122 5.082244 6.715066 5.191478 2.645051 2.965715 7.745902 6.464450 7.641165 2.694089 5.139092 0.000000 2.525885 2.112168 2.143541 3.616142 2.931491 3.667614 1.104886 4.158976 3.696304 4.839656 4.855698 5.330610 5.565813 3.728312 3.384728 2.531235 6.423026 4.910070 6.152224 3.046447 4.533376 1.791718 0.000000 4.304319 4.333552 2.953763 4.588331 2.185915 3.448464 3.180430 5.760626 1.096086 3.950250 2.183982 3.452440 6.938624 5.978617 4.354399 5.390825 8.091069 7.282041 8.243276 3.211062 5.142113 2.456672 3.781104 0.000000 4.286380 6.996331 4.578995 2.943210 3.449444 2.180561 5.729441 3.126450 3.949904 1.095783 3.454606 2.188674 3.344619 3.920400 7.741762 7.997194 4.252491 4.720627 4.863623 5.166763 3.204840 5.979879 5.605523 5.045980 0.000000 5.783014 6.678960 4.815846 5.413757 3.427118 3.904437 5.351942 6.330957 2.179218 3.448024 1.095784 2.178195 7.225413 6.632998 6.842467 7.679170 8.245719 7.732344 8.474618 5.193832 5.896683 4.747027 5.643970 2.511823 4.355903 0.000000 5.780111 7.721431 5.412633 4.816447 3.910731 3.423932 6.320119 5.339568 3.448815 2.179671 2.178221 1.095723 5.824031 5.825414 8.196716 8.736919 6.673820 6.677583 7.064012 5.927525 5.175614 6.107595 6.355110 4.351974 2.520429 2.502171 0.000000 3.983400 7.126362 5.153295 2.742088 4.974064 3.706974 6.360261 2.177810 6.142450 3.936184 6.281212 5.331628 1.097665 3.437191 8.037624 8.023259 2.179084 3.917605 3.441505 5.544288 2.362258 7.119872 6.159449 7.115738 3.358029 7.330157 5.852499 0.000000 2.663157 4.532623 3.476177 2.750606 3.636575 3.246587 3.593058 2.170256 4.694440 4.068342 5.292394 5.027760 3.430502 1.095129 5.874296 4.848563 3.920817 2.182950 3.447323 4.499461 3.787668 4.288339 2.746309 5.341366 4.322276 6.253473 5.853548 4.335380 0.000000 4.897080 2.175383 3.744500 6.156676 4.707484 5.998938 2.816976 7.256682 4.834484 7.160675 6.212036 7.241526 8.555605 7.240660 1.121902 2.809714 9.664165 8.515631 9.649497 3.491582 6.617657 2.541279 3.707116 4.126811 8.141644 6.632505 8.273848 8.815854 6.379078 0.000000 4.832697 2.118058 4.099144 6.232110 5.418818 6.492408 3.407702 7.267896 5.929498 7.806517 7.343219 8.168532 8.452153 7.341649 1.104446 2.672826 9.543344 8.567821 9.598044 3.642787 6.520414 3.701748 4.211652 5.445108 8.668385 7.931728 9.248228 8.652432 6.599722 1.802086 0.000000 3.907341 2.127781 2.866405 5.098699 3.993458 5.126415 2.700332 6.360775 4.429958 6.362581 5.811064 6.642978 7.517940 6.664517 1.104500 3.406748 8.741852 8.013448 8.962730 2.165602 5.311772 2.883362 3.756857 3.997974 7.267716 6.408065 7.705345 7.600526 6.010326 1.798542 1.781461 0.000000 3.963617 2.117923 3.915386 5.318633 5.099238 5.783527 2.694705 5.638168 5.885979 7.041947 7.125775 7.627920 6.924629 5.041031 3.399229 1.104021 7.603106 5.929857 7.172469 4.423597 6.073410 3.370902 2.309730 5.772158 7.716644 7.867200 8.658124 7.559006 4.126241 3.829798 3.656746 4.226017 0.000000 4.864374 2.117074 4.573007 6.341796 5.929951 6.805743 3.409937 6.924475 6.617735 8.138058 7.981647 8.650820 8.163111 6.566434 2.670968 1.105122 8.974624 7.542820 8.701568 4.670147 6.895170 3.933716 3.572090 6.292482 8.892631 8.653195 9.722548 8.637202 5.719279 3.127830 2.414018 3.659642 1.785457 0.000000 4.941801 2.182980 4.327757 6.291300 5.366456 6.388290 2.831932 6.878712 5.762336 7.575326 7.052770 7.857071 8.243449 6.358904 2.816367 1.120926 9.040080 7.354738 8.650401 4.676639 7.040834 2.918735 2.867057 5.321635 8.420061 7.589515 8.875204 8.808158 5.349196 2.714704 3.130812 3.841923 1.802396 1.797554 0.000000 5.785707 8.759356 7.080483 4.721354 6.905105 5.616274 7.994965 3.448491 8.022990 5.631900 8.033789 6.952620 2.179026 3.921744 9.895243 9.347446 1.095875 3.440636 2.179447 7.674142 4.707335 8.780146 7.492676 9.015978 4.843263 9.035021 7.280033 2.507214 5.016597 10.654620 10.473808 9.646590 8.638291 9.963940 10.098858 0.000000 4.970879 6.815854 5.973498 4.729950 6.017311 5.328440 6.029975 3.444962 6.980989 5.731272 7.292174 6.728738 3.916096 2.175809 8.234877 6.814457 3.438943 1.096070 2.179854 6.959966 5.566406 6.691654 5.069892 7.696561 5.562287 8.191166 7.287778 5.013594 2.515440 8.745551 8.853017 8.452124 5.866629 7.570092 7.275509 4.346667 0.000000 6.161606 8.639807 7.401290 5.457300 7.313843 6.239824 7.870711 3.936426 8.363886 6.360588 8.454650 7.538632 3.442440 3.444266 9.981401 8.858724 2.180572 2.183136 1.095922 8.236755 5.910813 8.614651 7.076662 9.256459 5.774223 9.401911 7.905167 4.347970 4.354137 10.630739 10.562711 10.000509 7.956954 9.524195 9.472551 2.513104 2.512553 0.000000 0.4747930 0.2630763 0.1891206 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= 222 223 223 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10439 LenP2D= 33608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.777851018175 -787.883835480986 -0.105984462812 -788.055905933477 -0.172070452491 -788.061606495975 -0.005700562498 -788.069999439919 -0.008392943944 -788.070369571712 -0.000370131794 -788.070399940745 -0.000030369033 -788.070405194652 -0.000005253907 -788.070478868103 -0.000073673451 -788.070479129897 -0.000000261794 -788.070479114582 0.000000015315 -788.070479247551 -0.000000132969 -788.070479251521 -0.000000003971 -788.070479251777 -0.000000000256 -788.070479251777 0.000000000001 -788.070479251800 -0.000000000024 -788.070479252 16 7.853121078841e+02 -4.624731329745e+03 1.655741204081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.13634618e-01 -7.19858776e-01 -2.74971091e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003420780 0.019592497 0.006325389 -0.013916883 0.024853844 0.009206615 -0.003964172 -0.003872195 -0.004257487 -0.000680491 0.003748726 0.005338712 -0.004094647 0.000821508 -0.003986836 0.004535010 -0.004617050 0.002230819 0.009631175 -0.004911321 -0.001293339 0.003336798 0.000745706 0.005100277 -0.010651168 -0.002599424 -0.003937913 0.010056217 -0.003380701 0.002022851 -0.001379945 -0.010807360 -0.004704826 0.001421061 -0.010873575 -0.003749743 0.003656712 -0.004313815 0.005235710 -0.004631723 0.004476200 -0.011714009 0.005460109 0.012091772 0.006932732 0.010536119 0.004702142 0.002171878 0.010518910 -0.003181968 0.003292245 -0.000656078 0.004157020 -0.006428615 0.011642308 0.005910520 -0.005533699 -0.012129444 0.003317238 0.005893087 0.007668086 -0.003230015 0.008942693 -0.012095679 -0.013213773 -0.004748715 0.004958015 -0.000521110 -0.003002820 -0.007374332 0.000785752 -0.001889660 0.007576664 0.000450370 0.001198018 -0.002646299 -0.004930682 -0.002972988 0.002903734 -0.005415080 -0.001520719 -0.000724796 -0.003703787 0.006533826 -0.006947309 -0.000470224 0.003977098 -0.011409035 -0.010331526 -0.001980292 -0.001768856 0.005416455 -0.001883142 0.004068691 -0.004555758 0.003088628 0.004521374 -0.000902168 -0.004873541 -0.002062611 0.003957503 0.003506136 -0.012918934 -0.005372477 -0.007237388 0.006198594 -0.001159719 0.002406823 -0.000942986 0.004193911 -0.005055026 0.005726593 0.003142563 -0.002632778 0.024853844 0.006626653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.088033002376 -788.088130716092 -0.000097713716 -788.088130775073 -0.000000058981 -788.088103761933 0.000027013140 -788.088103733976 0.000000027957 -788.088104218768 -0.000000484792 -788.088104325368 -0.000000106600 -788.088104332583 -0.000000007215 -788.088104332870 -0.000000000288 -788.088104333002 -0.000000000132 -788.088104332965 0.000000000037 -788.088104333 11 7.839766471576e+02 -4.551747955873e+03 1.620060928297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753329 -13.985687 -9.954523 -9.950245 -9.919934 -9.915366 -9.915058 -9.912493 -9.911198 -9.910852 -9.910569 -9.910181 -9.909048 -9.906749 -9.904627 -9.903993 -9.903886 -9.903257 -9.899978 -0.928851 -0.833378 -0.782703 -0.774658 -0.714906 -0.697093 -0.675906 -0.671212 -0.661554 -0.634264 -0.611518 -0.574805 -0.552894 -0.543398 -0.532548 -0.518756 -0.509406 -0.466711 -0.455832 -0.431836 -0.427412 -0.418635 -0.412689 -0.409191 -0.399526 -0.396106 -0.388687 -0.377715 -0.370722 -0.369290 -0.361144 -0.345848 -0.342765 -0.330447 -0.326189 -0.321506 -0.319115 -0.311303 -0.309101 -0.301263 -0.299110 -0.294591 -0.266223 -0.231010 -0.226884 -0.223233 -0.215767 -0.196518 -0.154177 -0.044316 -0.042546 -0.037563 -0.030201 0.062214 0.074547 0.081517 0.094808 0.096045 0.097736 0.102005 0.109081 0.111914 0.116747 0.122125 0.124932 0.132613 0.133645 0.140965 0.145009 0.145786 0.152043 0.161919 0.168766 0.176596 0.180865 0.189128 0.194740 0.201068 0.205109 0.207497 0.217796 0.221903 0.228902 0.230179 0.235763 0.239173 0.250169 0.257401 0.266667 0.273201 0.278471 0.287029 0.291616 0.293698 0.302992 0.310166 0.317795 0.323755 0.330910 0.337416 0.340223 0.343718 0.345544 0.352534 0.356021 0.356727 0.363140 0.371117 0.377739 0.380414 0.388150 0.389556 0.399086 0.403929 0.406627 0.411906 0.417230 0.427207 0.429214 0.432710 0.446227 0.448959 0.460778 0.468870 0.472674 0.485417 0.496232 0.502850 0.505511 0.513487 0.535021 0.548852 0.566683 0.589127 0.614516 0.622635 0.629300 0.635206 0.647841 0.649497 0.659209 0.671450 0.682498 0.705764 0.717506 0.744545 0.750336 0.775995 0.800245 0.841077 0.875328 0.883312 0.890065 0.902085 0.913561 0.922992 0.929110 0.934549 0.955571 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13246 0.85925 0.94783 0.94352 0.92544 1.11260 1.34830 0.17625 0.37593 0.47268 1.15936 0.83098 0.83071 0.72178 1.01196 0.94552 1.06219 0.17605 0.10731 0.23252 1.17444 0.81388 0.74195 0.60129 0.78784 0.83243 0.92968 0.05090 0.04339 0.14100 1.17441 0.81388 0.73635 0.67898 0.80909 0.81006 0.94687 0.04519 0.07514 0.21080 1.17437 0.81379 0.75385 0.43652 0.90848 0.89572 0.79614 -0.15864 -0.02246 0.16108 1.17438 0.81378 0.75516 0.44135 0.90773 0.89527 0.79108 -0.12819 -0.01747 0.14432 1.17435 0.81409 0.73361 0.64196 0.89874 0.85328 0.87790 0.16713 0.09455 0.12939 1.17439 0.81391 0.75694 0.39631 0.90186 0.80224 0.88323 -0.18049 0.12431 -0.18605 1.17437 0.81403 0.74989 0.55268 0.93512 0.89385 0.78944 0.20897 0.06989 0.22820 1.17437 0.81401 0.75061 0.55740 0.94073 0.89184 0.78489 0.19769 0.06458 0.21928 1.17442 0.81415 0.75502 0.52874 0.91216 0.90500 0.78435 0.01647 0.11365 0.23326 1.17442 0.81415 0.75552 0.52715 0.91084 0.90947 0.78116 0.00338 0.13442 0.21471 1.17439 0.81405 0.75083 0.56528 0.91442 0.79768 0.90151 0.06682 0.25400 0.22060 1.17439 0.81398 0.75325 0.55284 0.94037 0.79043 0.87980 0.15797 0.18446 0.11856 1.17430 0.81434 0.73403 0.68719 0.83523 0.93414 0.90554 0.13153 0.22562 0.18100 1.17430 0.81434 0.73448 0.68306 0.94216 0.85453 0.87546 0.23003 0.14113 0.16802 1.17442 0.81415 0.75502 0.52020 0.92905 0.78879 0.88629 0.12987 0.18288 0.04507 1.17442 0.81414 0.75551 0.52297 0.90951 0.79442 0.89983 -0.04221 0.22646 0.16925 1.17443 0.81417 0.75544 0.53503 0.92594 0.79212 0.88276 0.09243 0.20880 0.06120 0.51352 0.26063 0.51410 0.25630 0.51085 0.30479 0.51214 0.25946 0.51560 0.24441 0.51426 0.23805 0.51584 0.25737 0.51567 0.25675 0.51597 0.25439 0.51383 0.24704 0.50814 0.30727 0.51315 0.25852 0.51540 0.26042 0.51332 0.25118 0.51310 0.26549 0.50933 0.30768 0.51629 0.25894 0.51613 0.26088 0.51601 0.25703 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294246 -0.078374 -0.116787 -0.300773 0.241149 0.222596 -0.384988 0.513335 -0.416439 -0.395396 -0.237220 -0.225222 -0.459589 -0.366048 -0.622919 -0.617511 -0.225728 -0.224300 -0.242316 0.225848 0.229604 0.184363 0.228403 0.239990 0.247691 0.226791 0.227588 0.229639 0.239128 0.184592 0.228332 0.224189 0.235499 0.221414 0.182984 0.224768 0.222994 0.226960 0.00000 -3.50804002e-01 -6.81958294e-01 -4.05345453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8917 -1.7334 -1.0303 2.2048 -95.2326 -111.0612 -110.9313 -0.8053 2.5486 -4.9679 10.5091 -5.3195 -5.1896 -0.8053 2.5486 -4.9679 30.5196 -48.6038 9.4008 -2.1982 10.1846 7.3257 17.2295 1.6259 -28.5070 -12.5895 -4545.5742 -2464.0768 -562.1088 105.7324 56.0359 18.8946 65.3057 54.5140 -16.6766 -1191.2144 -884.9318 -539.0034 -19.5307 18.3723 44.0033 0 -788.0881043 4.594E-9 4.323E-6 7.8132483,-3.954904,-3.8583443,-0.5987516,1.8948076,-3.6934985 C01 [X(C17H19N1O1)] -0.350804 -0.6819583 -0.4053455 @ 0.000007419 0.000001436 -0.000001185 -0.000007906 -0.000002876 -0.000009899 -0.000013396 0.000009991 -0.000004072 -0.000003212 0.000004238 0.000002415 0.000004929 -0.000010328 -0.000008061 -0.000000615 -0.000003102 -0.000003287 0.000006794 0.000001636 0.000010925 -0.000006937 0.000007025 -0.000002032 -0.000000757 0.000003693 0.000000771 0.000000113 0.000003798 0.000005069 0.000004625 -0.000003972 -0.000003706 -0.000002135 -0.000000229 -0.000005489 0.000006939 -0.000003229 -0.000001682 0.000001575 -0.000001540 0.000003437 0.000005567 0.000004578 0.000006076 0.000002191 -0.000006477 0.000009082 -0.000003405 0.000002705 0.000010870 0.000004990 0.000001976 0.000004627 -0.000000091 0.000000784 0.000000985 0.000000831 -0.000008193 -0.000000330 0.000000513 -0.000004325 0.000001592 -0.000001710 -0.000002478 -0.000003207 0.000004377 0.000002280 -0.000001303 0.000000366 0.000000503 -0.000005476 0.000001868 -0.000000380 -0.000002686 0.000000641 0.000000179 -0.000003737 0.000002640 0.000000205 -0.000001432 -0.000003842 0.000000125 0.000005164 -0.000001385 0.000002124 0.000003830 -0.000003736 -0.000002502 -0.000007936 -0.000002087 -0.000000636 -0.000004112 -0.000002600 -0.000002346 -0.000003793 -0.000000161 0.000000230 -0.000000458 -0.000000700 0.000001642 0.000000014 -0.000001623 -0.000001562 -0.000001769 -0.000000566 -0.000000268 0.000004140 0.000000299 0.000003584 0.000003123 0.000000184 0.000001709 0.000003532 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000034176 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1768.inp" -scrdir="/scratch/" chk=000034176-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034176 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000046 0.115423 0.028075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.347937e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.6222633617 228 532 228 68 68 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.157586 0.000000 1.495464 2.519784 0.000000 1.491548 4.589036 2.441137 0.000000 2.377294 3.870414 1.520115 2.403907 0.000000 2.376337 4.846267 2.400274 1.527097 1.412800 0.000000 2.474342 1.476234 1.542229 3.672673 2.582388 3.615694 0.000000 2.472293 5.458492 3.677531 1.521524 3.626307 2.576724 4.571768 0.000000 3.759709 4.579152 2.651881 3.742976 1.409033 2.449922 3.270286 4.872991 0.000000 3.754032 6.172300 3.740080 2.651753 2.455152 1.407058 4.857536 3.249135 2.854181 0.000000 4.747908 5.961833 3.897641 4.319331 2.432173 2.808682 4.599314 5.256177 1.416631 2.458952 0.000000 4.746060 6.636604 4.318267 3.898486 2.815058 2.428133 5.249251 4.591530 2.460002 1.416423 1.416338 0.000000 3.678870 6.753071 4.925863 2.543614 4.786595 3.550007 5.939516 1.415600 5.980096 3.860433 6.167391 5.261920 0.000000 2.939264 5.351654 4.020776 2.555926 4.057979 3.291112 4.451836 1.416703 5.192702 3.939387 5.623149 5.092474 2.442523 0.000000 4.138344 1.473480 3.187140 5.478712 4.408975 5.563411 2.460830 6.573429 4.847430 6.835052 6.262210 7.123481 7.815122 6.648996 0.000000 4.178190 1.474470 3.787298 5.607127 5.033942 5.932937 2.465220 6.187584 5.680796 7.218223 7.011063 7.680606 7.498808 5.768995 2.451718 0.000000 4.844049 7.761028 6.129384 3.847983 5.989071 4.760331 6.965819 2.457868 7.128581 4.907335 7.226837 6.241632 1.414077 2.825897 8.936561 8.318819 0.000000 4.302621 6.570396 5.423321 3.851826 5.421314 4.568463 5.743656 2.453424 6.480305 4.970269 6.768313 6.100698 2.820058 1.411069 7.930014 6.792584 2.445783 0.000000 5.098051 7.685200 6.339212 4.361418 6.256718 5.179452 6.886024 2.840507 7.346607 5.386033 7.493244 6.614528 2.448101 2.451334 8.990237 8.012214 1.413173 1.415978 0.000000 2.120625 2.635408 1.111242 3.020566 2.177862 3.056237 2.183108 4.407278 3.084739 4.335790 4.348429 4.850237 5.508071 4.949272 2.822104 4.080618 6.798531 6.348848 7.159356 0.000000 2.127362 5.146614 3.016920 1.112800 3.038852 2.171633 4.414017 2.154334 4.309848 3.072897 4.822337 4.328133 2.617515 3.439844 5.854883 6.277997 4.025115 4.598824 4.836171 3.226605 0.000000 3.403856 2.158430 2.179403 4.387694 2.690358 3.949065 1.122451 5.340680 2.854025 5.000486 4.179123 5.082244 6.715065 5.191478 2.645052 2.965715 7.745902 6.464450 7.641164 2.694089 5.139091 0.000000 2.525884 2.112168 2.143541 3.616143 2.931492 3.667614 1.104886 4.158976 3.696303 4.839656 4.855698 5.330610 5.565813 3.728312 3.384728 2.531235 6.423026 4.910071 6.152223 3.046447 4.533377 1.791718 0.000000 4.304318 4.333552 2.953762 4.588330 2.185915 3.448463 3.180429 5.760625 1.096086 3.950250 2.183982 3.452440 6.938623 5.978617 4.354399 5.390824 8.091069 7.282041 8.243275 3.211061 5.142113 2.456672 3.781104 0.000000 4.286380 6.996331 4.578995 2.943210 3.449443 2.180561 5.729440 3.126451 3.949904 1.095783 3.454607 2.188674 3.344619 3.920401 7.741762 7.997193 4.252492 4.720627 4.863623 5.166763 3.204840 5.979878 5.605523 5.045980 0.000000 5.783014 6.678960 4.815845 5.413756 3.427118 3.904436 5.351941 6.330957 2.179218 3.448024 1.095782 2.178195 7.225412 6.632998 6.842467 7.679170 8.245719 7.732344 8.474617 5.193832 5.896682 4.747027 5.643970 2.511823 4.355902 0.000000 5.780111 7.721431 5.412634 4.816447 3.910731 3.423932 6.320119 5.339568 3.448815 2.179672 2.178222 1.095723 5.824031 5.825415 8.196717 8.736919 6.673820 6.677584 7.064011 5.927525 5.175614 6.107595 6.355110 4.351974 2.520428 2.502171 0.000000 3.983400 7.126363 5.153295 2.742088 4.974064 3.706974 6.360261 2.177810 6.142450 3.936184 6.281212 5.331628 1.097664 3.437191 8.037625 8.023259 2.179084 3.917605 3.441504 5.544288 2.362258 7.119872 6.159449 7.115738 3.358029 7.330156 5.852499 0.000000 2.663157 4.532623 3.476178 2.750606 3.636575 3.246588 3.593058 2.170256 4.694440 4.068342 5.292395 5.027761 3.430503 1.095129 5.874296 4.848563 3.920818 2.182951 3.447323 4.499462 3.787668 4.288339 2.746310 5.341366 4.322276 6.253473 5.853548 4.335380 0.000000 4.897079 2.175383 3.744499 6.156676 4.707484 5.998938 2.816976 7.256682 4.834483 7.160675 6.212036 7.241526 8.555605 7.240660 1.121902 2.809714 9.664165 8.515631 9.649497 3.491581 6.617657 2.541279 3.707116 4.126810 8.141643 6.632505 8.273847 8.815854 6.379078 0.000000 4.832696 2.118058 4.099143 6.232111 5.418818 6.492408 3.407702 7.267895 5.929497 7.806516 7.343219 8.168531 8.452153 7.341649 1.104446 2.672826 9.543344 8.567822 9.598044 3.642786 6.520413 3.701748 4.211652 5.445108 8.668385 7.931727 9.248228 8.652432 6.599722 1.802087 0.000000 3.907340 2.127781 2.866405 5.098699 3.993459 5.126415 2.700332 6.360774 4.429957 6.362581 5.811065 6.642978 7.517940 6.664517 1.104500 3.406748 8.741852 8.013448 8.962729 2.165602 5.311771 2.883362 3.756857 3.997974 7.267716 6.408065 7.705345 7.600526 6.010326 1.798542 1.781461 0.000000 3.963617 2.117923 3.915386 5.318634 5.099239 5.783527 2.694706 5.638168 5.885978 7.041947 7.125775 7.627920 6.924630 5.041031 3.399229 1.104021 7.603107 5.929857 7.172469 4.423597 6.073410 3.370902 2.309730 5.772158 7.716644 7.867199 8.658124 7.559006 4.126241 3.829798 3.656746 4.226017 0.000000 4.864374 2.117074 4.573006 6.341796 5.929951 6.805743 3.409938 6.924475 6.617734 8.138057 7.981647 8.650819 8.163111 6.566434 2.670968 1.105122 8.974625 7.542820 8.701568 4.670147 6.895169 3.933716 3.572089 6.292481 8.892631 8.653194 9.722548 8.637203 5.719279 3.127829 2.414018 3.659641 1.785457 0.000000 4.941800 2.182980 4.327756 6.291301 5.366456 6.388289 2.831932 6.878712 5.762335 7.575326 7.052769 7.857071 8.243449 6.358904 2.816367 1.120926 9.040081 7.354738 8.650401 4.676639 7.040834 2.918735 2.867057 5.321635 8.420061 7.589515 8.875204 8.808158 5.349196 2.714703 3.130812 3.841923 1.802396 1.797554 0.000000 5.785707 8.759356 7.080483 4.721354 6.905105 5.616275 7.994965 3.448492 8.022990 5.631900 8.033790 6.952620 2.179026 3.921744 9.895243 9.347446 1.095875 3.440636 2.179447 7.674142 4.707335 8.780145 7.492676 9.015977 4.843264 9.035021 7.280033 2.507214 5.016597 10.654620 10.473808 9.646590 8.638291 9.963940 10.098858 0.000000 4.970879 6.815854 5.973498 4.729950 6.017311 5.328440 6.029975 3.444962 6.980989 5.731271 7.292174 6.728738 3.916095 2.175808 8.234877 6.814457 3.438943 1.096070 2.179854 6.959965 5.566406 6.691654 5.069892 7.696561 5.562287 8.191165 7.287778 5.013593 2.515440 8.745551 8.853016 8.452124 5.866628 7.570092 7.275509 4.346667 0.000000 6.161606 8.639807 7.401291 5.457300 7.313843 6.239825 7.870711 3.936427 8.363886 6.360588 8.454651 7.538632 3.442440 3.444266 9.981401 8.858724 2.180572 2.183136 1.095922 8.236756 5.910814 8.614651 7.076662 9.256459 5.774224 9.401911 7.905167 4.347969 4.354137 10.630738 10.562711 10.000509 7.956954 9.524195 9.472551 2.513104 2.512553 0.000000 C17H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:15,16,19,17,18,11,12,13,14,9,10,7,8,5,6,3,4,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3/rA:38ONCCC3C3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;s4s5;s2s3;s4;s5;s6;s9;s10s11;s8;s8;s2;s2;s13;s14;s17s18;s3;s4;s7;s7;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4747930 0.2630762 0.1891206 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10439 LenP2D= 33608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.81D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.822628990240 -787.914990776768 -0.092361786528 -788.069103264209 -0.154112487441 -788.076512678485 -0.007409414276 -788.087442218366 -0.010929539881 -788.087984034918 -0.000541816552 -788.088018986929 -0.000034952011 -788.088025918650 -0.000006931722 -788.088134768027 -0.000108849377 -788.088135080228 -0.000000312200 -788.088135077443 0.000000002785 -788.088135256554 -0.000000179111 -788.088135262761 -0.000000006206 -788.088135263101 -0.000000000340 -788.088135263168 -0.000000000067 -788.088135263198 -0.000000000030 -788.088135263 16 7.839765806523e+02 -4.551747981259e+03 1.620061001982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790224. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.77D+02 8.65D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 9.18D+01 1.58D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.57D-01 6.08D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 7.21D-05 5.34D-04. 68 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.82D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.52D-12 9.69D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.93D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.364 -8.471 186.023 -7.254 -1.882 140.059 407.296 -15.036 307.885 -25.867 -3.236 269.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3123.700S Tue May 2 07:59:16 2017 -18.75333 -13.98571 -9.95452 -9.95025 -9.91994 -9.91537 -9.91506 -9.91249 -9.91118 -9.91085 -9.91057 -9.91018 -9.90905 -9.90675 -9.90462 -9.90399 -9.90388 -9.90325 -9.89997 -0.92885 -0.83338 -0.78270 -0.77465 -0.71490 -0.69709 -0.67590 -0.67121 -0.66155 -0.63427 -0.61152 -0.57481 -0.55289 -0.54339 -0.53255 -0.51875 -0.50941 -0.46671 -0.45583 -0.43184 -0.42741 -0.41863 -0.41269 -0.40919 -0.39952 -0.39611 -0.38869 -0.37771 -0.37072 -0.36929 -0.36114 -0.34585 -0.34277 -0.33045 -0.32619 -0.32151 -0.31911 -0.31130 -0.30910 -0.30126 -0.29911 -0.29459 -0.26622 -0.23101 -0.22688 -0.22323 -0.21577 -0.19652 -0.15419 -0.04431 -0.04254 -0.03756 -0.03020 0.06221 0.07454 0.08152 0.09481 0.09605 0.09774 0.10200 0.10908 0.11191 0.11674 0.12212 0.12494 0.13261 0.13365 0.14097 0.14500 0.14579 0.15204 0.16192 0.16876 0.17660 0.18086 0.18912 0.19473 0.20107 0.20510 0.20749 0.21780 0.22190 0.22891 0.23018 0.23577 0.23916 0.25017 0.25741 0.26669 0.27320 0.27847 0.28704 0.29164 0.29370 0.30300 0.31017 0.31782 0.32376 0.33090 0.33742 0.34023 0.34372 0.34554 0.35255 0.35603 0.35673 0.36314 0.37111 0.37774 0.38041 0.38817 0.38957 0.39908 0.40392 0.40662 0.41190 0.41724 0.42722 0.42925 0.43271 0.44622 0.44899 0.46076 0.46885 0.47267 0.48541 0.49625 0.50284 0.50553 0.51349 0.53501 0.54886 0.56667 0.58913 0.61453 0.62264 0.62931 0.63522 0.64785 0.64948 0.65921 0.67145 0.68252 0.70578 0.71751 0.74459 0.75035 0.77602 0.80025 0.84109 0.87532 0.88330 0.89007 0.90208 0.91356 0.92300 0.92911 0.93455 0.95558 0.96453 0.97867 0.99737 1.00367 1.01366 1.02792 1.04447 1.06254 1.07041 1.08004 1.10125 1.11325 1.12430 1.13248 1.14450 1.16800 1.17154 1.20116 1.20535 1.24870 1.25283 1.27351 1.29036 1.33046 1.35320 1.37378 1.44779 1.47729 1.50691 1.52376 1.84744 22.29137 22.37877 22.51341 22.53429 22.55854 22.56111 22.58636 22.59484 22.60911 22.63630 22.65226 22.67446 22.68432 22.69116 22.71295 22.78020 22.80437 31.53352 41.58538 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.294219 -0.078371 -0.116888 -0.300861 0.240983 0.222703 -0.384959 0.513459 -0.416355 -0.395399 -0.237239 -0.225206 -0.459580 -0.366059 -0.622919 -0.617499 -0.225696 -0.224336 -0.242311 0.225866 0.229589 0.184342 0.228441 0.239969 0.247685 0.226806 0.227588 0.229638 0.239063 0.184605 0.228332 0.224201 0.235506 0.221421 0.182978 0.224755 0.223009 0.226960 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 O N C C C C C C C C C C C C C C C C C -0.294219 -0.078371 0.108978 -0.071273 0.240983 0.222703 0.027824 0.513459 -0.176385 -0.147715 -0.010434 0.002382 -0.229942 -0.126996 0.014219 0.022405 -0.000940 -0.001327 -0.015352 0.00000 -2.79286876e-01 7.02870122e-01 4.25134357e-01 2.34363924e+02 -8.47056953e+00 1.86022913e+02 -7.25442849e+00 -1.88196926e+00 1.40059418e+02 -11.7181 -8.7244 0.0004 0.0007 0.0008 7.7768 11.4674 19.0442 22.9213 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1467 18.4315 22.7398 54.6314 61.0879 80.6319 147.4961 186.3048 202.1260 213.6026 220.2388 233.9078 269.4636 277.8100 328.4818 379.1192 398.2826 403.1599 418.6528 445.4355 454.4339 513.5711 523.6752 551.8602 598.5329 615.0938 634.2205 682.0775 701.8995 724.4011 747.6747 758.5108 798.5939 814.5299 827.3856 851.3673 864.6146 875.8716 888.1660 923.2424 940.9031 949.7723 974.7253 986.9708 990.3290 993.4881 994.9298 1023.8343 1025.3853 1027.8010 1036.6531 1068.2060 1080.5396 1089.1060 1104.6813 1131.5344 1166.8575 1170.6864 1171.0416 1175.0323 1183.0074 1197.2601 1215.7062 1221.8146 1248.7223 1266.8298 1276.8306 1288.0473 1300.2000 1309.7712 1337.9400 1366.8289 1387.5242 1392.5520 1418.0581 1432.4079 1440.0225 1444.0144 1455.1211 1461.1312 1467.1482 1470.7770 1476.5540 1482.8894 1484.1353 1595.4425 1598.3573 1612.8938 1617.7138 2825.3044 2833.5555 2853.7960 2925.9931 2947.1701 3019.9520 3021.4400 3044.9664 3077.0427 3082.0928 3113.0164 3123.2740 3125.0594 3131.7772 3138.0008 3144.4846 3151.0769 3162.7376 3163.9278 3.5187 2.8311 4.5223 3.7128 4.1307 3.8783 3.6992 3.7838 4.1092 4.1382 1.3731 1.0981 3.4231 2.6889 4.6427 1.8921 3.2991 2.8217 2.6974 2.8333 3.5262 5.3942 3.6807 3.8574 6.0720 6.3385 4.7197 5.8359 1.7718 4.4338 1.5168 1.8220 3.2939 4.4194 2.8742 1.2531 1.9236 3.0952 2.5647 1.6954 3.8575 1.4806 1.3918 1.3231 5.9517 1.6226 2.0017 2.2732 2.1910 2.3203 1.5371 2.6593 1.5930 1.3039 2.0547 1.3860 1.8273 1.1739 1.0615 1.6786 1.1241 1.6117 1.5442 1.4603 1.8972 2.3133 1.6441 1.6511 1.7337 1.3351 1.3668 1.4325 6.7313 6.9670 1.1391 1.1149 2.1647 2.3454 1.1491 1.0463 2.6852 1.0706 1.0596 2.3339 1.0612 6.1334 7.2723 6.2947 6.9055 1.0687 1.0579 1.0592 1.0829 1.0828 1.0709 1.0710 1.0877 1.1007 1.1006 1.0873 1.0857 1.0863 1.0892 1.0916 1.0946 1.0954 1.1004 1.1011 0.0002 0.0006 0.0014 0.0065 0.0091 0.0149 0.0474 0.0774 0.0989 0.1112 0.0392 0.0354 0.1464 0.1223 0.2952 0.1602 0.3083 0.2702 0.2785 0.3312 0.4290 0.8383 0.5947 0.6922 1.2816 1.4129 1.1185 1.5996 0.5143 1.3708 0.4996 0.6176 1.2377 1.7275 1.1593 0.5351 0.8472 1.3990 1.1920 0.8514 2.0121 0.7869 0.7791 0.7594 3.4392 0.9436 1.1675 1.4039 1.3572 1.4441 0.9733 1.7878 1.0958 0.9112 1.4773 1.0456 1.4658 0.9479 0.8576 1.3655 0.9269 1.3612 1.3447 1.2844 1.7430 2.1873 1.5792 1.6140 1.7268 1.3494 1.4415 1.5768 7.6354 7.9601 1.3496 1.3478 2.6448 2.8815 1.4335 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