Gaussian 09 GINC-KIMIK2063 CBGUSER 000275817 EM64L-G09RevD.01 19-Mar-2018 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 282.2307999999998 0 1 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28509.inp" -scrdir="/scratch/" chk=000275817.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 000275817 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 12 12 12 12 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 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 0 2 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 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 R41 R42 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 38 11 5 6 7 11 8 9 10 24 8 12 9 13 10 14 15 16 17 25 18 26 19 27 20 28 21 29 22 30 23 31 21 32 22 33 23 34 35 36 37 1.3939 1.014 1.2986 1.5396 1.5419 1.5396 1.5103 1.5228 1.5233 1.5228 1.1056 1.4236 1.3869 1.4231 1.3871 1.4235 1.3869 1.3863 1.3866 1.3864 1.1053 1.4074 1.089 1.4065 1.0905 1.4074 1.089 1.4065 1.0871 1.4064 1.0875 1.4064 1.0871 1.3923 1.0887 1.3927 1.0888 1.3924 1.0887 1.0886 1.0888 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 1 5 5 5 6 6 7 8 8 8 9 9 10 3 3 8 3 3 9 3 3 10 4 4 5 4 4 6 4 4 7 2 2 3 5 5 18 6 6 19 7 7 20 8 8 21 9 9 22 10 10 23 12 12 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 1 2 3 3 3 3 3 3 4 4 4 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 38 11 6 7 11 7 11 11 9 10 24 10 24 24 8 12 12 9 13 13 10 14 14 5 15 15 6 16 16 7 17 17 3 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 21 32 32 22 33 33 23 34 34 18 35 35 19 36 36 20 37 37 102.8603 111.7476 104.5296 105.4915 114.2867 104.531 112.7202 114.2814 105.2068 105.5798 113.3327 105.2072 113.3789 113.3326 113.2769 127.0123 119.7087 113.3697 126.9545 119.6758 113.2781 127.0104 119.7095 113.8482 125.2192 120.9313 113.7283 125.4159 120.8558 113.8491 125.218 120.9315 120.6751 123.7848 115.5401 119.3015 121.3658 119.3316 119.4619 120.9243 119.6137 119.3006 121.3629 119.3354 118.913 120.9914 120.0957 118.9726 120.9416 120.0858 118.9121 120.9883 120.0996 120.7508 119.1806 120.0685 120.6037 119.3048 120.0915 120.751 119.1838 120.0651 120.393 119.4431 120.1639 120.4302 119.442 120.1278 120.3934 119.4467 120.1599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 38 1 1 6 6 7 7 11 11 5 5 7 7 11 11 5 5 6 6 11 11 5 5 6 6 7 7 9 9 10 10 24 24 8 8 10 10 24 24 8 8 9 9 24 24 3 3 12 12 3 3 8 8 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 5 5 4 4 6 6 4 4 7 7 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 11 3 25 8 12 8 12 8 12 9 13 9 13 9 13 10 14 10 14 10 14 2 25 2 25 2 25 5 15 5 15 5 15 6 16 6 16 6 16 7 17 7 17 7 17 4 15 4 15 18 26 18 26 4 16 4 16 19 27 19 27 4 17 4 17 20 28 20 28 21 29 21 29 22 30 22 30 23 31 23 31 21 32 21 32 22 33 22 33 23 34 23 34 18 35 18 35 19 36 19 36 20 37 20 37 15 35 15 35 16 36 16 36 17 37 17 37 -179.9986 -179.9995 -0.0004 -55.4959 123.9809 54.4296 -126.0937 -179.1845 0.2922 55.3134 -124.6867 -55.3093 124.6905 -179.9951 0.0047 -54.4298 126.0907 55.4947 -123.9848 179.181 -0.2985 -60.8176 119.1832 -179.9834 0.0174 60.8528 -119.1463 55.4532 -124.1233 -55.5235 124.9 179.861 0.2846 -55.6211 124.3779 55.6213 -124.3797 -179.9998 -0.0008 55.5246 -124.8995 -55.4518 124.1241 -179.8599 -0.284 0.404 -179.9994 -179.1149 0.4817 -179.8684 0.5125 -0.4218 179.9591 -0.0016 179.9994 179.9986 -0.0004 -179.999 0.0009 0.0008 -179.9993 -0.4047 179.9992 179.1167 -0.4794 179.8691 -0.5123 0.4196 -179.9618 179.3394 -0.647 -0.209 179.8046 -179.999 0.0005 -0.0001 179.9993 -179.3396 0.647 0.2083 -179.8052 0.1048 -179.8027 179.7317 -0.1758 -0.0007 179.9991 179.9994 -0.0007 -0.1041 179.8037 -179.7305 0.1773 -0.1133 179.9229 179.8732 -0.0906 0.0002 -179.9995 -179.9992 0.0011 0.1125 -179.9234 -179.8742 0.09 0.1682 -179.8683 -179.9252 0.0384 0.0002 179.9999 -179.9996 0.0001 -0.1673 179.8688 179.9257 -0.0382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 14196 NPrTT= 73681 LenC2= 12979 LenP2D= 42585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.19D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.01084 0.01092 0.01152 0.01265 0.01363 0.01378 0.01442 0.01579 0.01803 0.01878 0.02020 0.02055 0.02061 0.02092 0.02095 0.02098 0.02102 0.02103 0.02106 0.02118 0.02133 0.02142 0.02158 0.02169 0.02175 0.02180 0.02202 0.02247 0.02359 0.04691 0.05352 0.05459 0.06157 0.07317 0.09332 0.10381 0.10655 0.12822 0.13880 0.14736 0.15714 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16037 0.16081 0.16438 0.19068 0.19371 0.20377 0.21948 0.21988 0.22012 0.22535 0.22651 0.22790 0.23154 0.24391 0.25059 0.25555 0.27336 0.28152 0.28388 0.29587 0.30183 0.31198 0.33092 0.33571 0.34342 0.34952 0.34958 0.34959 0.34969 0.34979 0.34989 0.35055 0.35074 0.35130 0.35147 0.35154 0.35331 0.35524 0.37498 0.39103 0.40990 0.41601 0.41777 0.42138 0.43006 0.43811 0.44083 0.45766 0.45898 0.45946 0.46465 0.46751 0.46850 0.47075 0.47790 0.48440 0.51567 0.68254 RFO step: Lambda=-1.36225468D-06. 1 2 3 0.00179437 0.00000473 0.00000000 0.00000800 0.00000749 0.00000749 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.78416 1.87384 2.46950 2.95186 2.95293 2.93677 2.84961 2.89546 2.89687 2.90185 2.08220 2.68306 2.65944 2.68286 2.65918 2.69236 2.66310 2.65560 2.65557 2.65530 2.08771 2.68032 2.06967 2.68023 2.06988 2.68009 2.06285 2.67974 2.07148 2.67985 2.07153 2.67813 2.07174 2.66931 2.07055 2.66927 2.07056 2.66793 2.07114 2.07053 2.07055 2.07080 1.78898 1.90545 1.82894 1.83107 1.92679 1.82894 1.92457 2.10227 1.84919 1.84561 1.97234 1.84508 1.97121 1.96934 1.98193 2.20459 2.09654 1.98163 2.20381 2.09758 1.96335 2.23221 2.08763 1.97572 2.20279 2.10458 1.97572 2.20358 2.10376 1.99237 2.18146 2.10936 2.17982 2.09149 2.01188 2.08397 2.10846 2.09065 2.08357 2.10850 2.09102 2.08520 2.08983 2.10815 2.08399 2.09804 2.10115 2.08405 2.09841 2.10072 2.08532 2.09611 2.10176 2.10125 2.08910 2.09283 2.10094 2.08914 2.09309 2.10735 2.08452 2.09132 2.09599 2.09353 2.09365 2.09638 2.09333 2.09345 2.09150 2.09425 2.09744 3.13567 -3.14124 0.00157 -0.94885 2.20976 0.97264 -2.15194 -3.02082 0.13778 0.94633 -2.21467 -0.97670 2.14548 3.01980 -0.14120 -0.95971 2.18351 0.96179 -2.17818 3.14015 0.00018 -2.12935 1.01108 2.14113 -1.00162 0.00843 -3.13432 0.98696 -2.16961 -0.96637 2.16024 -3.12886 -0.00225 -0.98932 2.16966 0.96438 -2.15983 3.12580 0.00159 0.97803 -2.16481 -0.97818 2.16217 -3.14078 -0.00043 -0.00643 -3.13397 3.11932 -0.00823 3.13334 0.00734 0.00978 -3.11622 0.01044 3.13576 -3.11305 0.01227 -3.13424 -0.00818 -0.01323 3.11283 -0.00018 -3.14059 3.13993 -0.00047 3.14038 -0.00202 0.00051 3.14130 -3.12545 0.01297 0.00014 3.13856 3.12116 -0.01681 -0.00188 -3.13985 -3.14008 0.00095 0.00019 3.14122 -0.00340 -3.14026 3.12277 -0.01410 0.00404 3.14077 -3.12218 0.01455 -0.00028 3.14126 -3.14106 0.00049 0.00625 -3.14049 -3.13216 0.00428 -0.00733 3.14111 3.13063 -0.00411 0.00005 3.14106 -3.14098 0.00003 -0.00465 -3.14109 3.13220 -0.00424 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2.90175 2.08223 2.68303 2.65938 2.68286 2.65917 2.69227 2.66284 2.65551 2.65548 2.65531 2.08703 2.68021 2.06962 2.68019 2.06977 2.68000 2.06268 2.67958 2.07145 2.67964 2.07148 2.67788 2.07171 2.66917 2.07053 2.66905 2.07054 2.66781 2.07110 2.07048 2.07048 2.07075 1.78884 1.90512 1.82941 1.83035 1.92668 1.82914 1.92549 2.10162 1.84934 1.84563 1.97230 1.84504 1.97126 1.96922 1.98204 2.20457 2.09643 1.98162 2.20429 2.09712 1.96304 2.23269 2.08746 1.97562 2.20281 2.10465 1.97574 2.20326 2.10406 1.99257 2.18116 2.10946 2.17762 2.09140 2.01416 2.08397 2.10874 2.09038 2.08375 2.10908 2.09024 2.08532 2.09021 2.10765 2.08399 2.09812 2.10107 2.08406 2.09848 2.10064 2.08534 2.09615 2.10170 2.10132 2.08888 2.09297 2.10106 2.08891 2.09321 2.10740 2.08432 2.09146 2.09595 2.09344 2.09378 2.09624 2.09330 2.09363 2.09140 2.09420 2.09758 -3.14118 3.14125 -0.00102 -0.94775 2.21210 0.97387 -2.14947 -3.02102 0.13883 0.94608 -2.21419 -0.97641 2.14650 3.02016 -0.14012 -0.96059 2.18261 0.96122 -2.17877 3.14054 0.00056 -2.13342 1.00882 2.13602 -1.00492 0.00271 -3.13823 0.98758 -2.16986 -0.96577 2.15997 -3.12810 -0.00235 -0.98908 2.16950 0.96468 -2.15992 3.12595 0.00135 0.97768 -2.16474 -0.97869 2.16207 -3.14124 -0.00048 -0.00758 -3.13432 3.11701 -0.00974 3.13353 0.00717 0.01129 -3.11507 0.01021 3.13589 -3.11397 0.01171 -3.13443 -0.00838 -0.01264 3.11340 0.00043 -3.14037 3.14057 -0.00024 3.14023 -0.00120 0.00035 -3.14108 -3.12400 0.01407 0.00067 3.13874 3.12175 -0.01632 -0.00171 -3.13978 -3.14071 0.00045 0.00000 3.14116 -0.00397 -3.14063 3.12256 -0.01411 0.00379 3.14069 -3.12242 0.01447 -0.00023 3.14134 3.14120 -0.00042 0.00667 -3.14094 -3.13140 0.00418 -0.00716 3.14110 3.13091 -0.00402 0.00012 3.14150 -3.14104 0.00034 -0.00505 -3.14063 3.13160 -0.00397 0.00615 3.14108 -3.13073 0.00420 0.00000 -3.14138 -3.14158 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000050 0.008016 0.001794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.871660e-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 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 2 38 11 5 6 7 11 8 9 10 24 8 12 9 13 10 14 15 16 17 25 18 26 19 27 20 28 21 29 22 30 23 31 21 32 22 33 23 34 35 36 37 1.4733 0.9916 1.3068 1.5621 1.5626 1.5541 1.5079 1.5322 1.533 1.5356 1.1019 1.4198 1.4073 1.4197 1.4072 1.4247 1.4093 1.4053 1.4053 1.4051 1.1048 1.4184 1.0952 1.4183 1.0953 1.4182 1.0916 1.4181 1.0962 1.4181 1.0962 1.4172 1.0963 1.4125 1.0957 1.4125 1.0957 1.4118 1.096 1.0957 1.0957 1.0958 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 2 1 5 5 5 6 6 7 8 8 8 9 9 10 3 3 8 3 3 9 3 3 10 4 4 5 4 4 6 4 4 7 2 2 3 5 5 18 6 6 19 7 7 20 8 8 21 9 9 22 10 10 23 12 12 21 13 13 22 14 14 23 15 15 18 16 16 19 17 17 20 1 2 3 3 3 3 3 3 4 4 4 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 38 11 6 7 11 7 11 11 9 10 24 10 24 24 8 12 12 9 13 13 10 14 14 5 15 15 6 16 16 7 17 17 3 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 21 32 32 22 33 33 23 34 34 18 35 35 19 36 36 20 37 37 102.5007 109.1743 104.7905 104.9126 110.3967 104.7903 110.2699 120.4513 105.9507 105.7457 113.0066 105.7153 112.9422 112.835 113.5564 126.3135 120.123 113.539 126.2692 120.1826 112.4915 127.896 119.6125 113.2003 126.2106 120.5836 113.2002 126.256 120.5363 114.1542 124.9882 120.8575 124.8944 119.8336 115.272 119.4027 120.8058 119.7855 119.3796 120.8081 119.8064 119.4732 119.7385 120.7883 119.4038 120.2086 120.3873 119.4072 120.2301 120.3624 119.4801 120.098 120.4219 120.3926 119.6968 119.9101 120.3753 119.6988 119.9253 120.7424 119.4341 119.8235 120.0915 119.9505 119.9574 120.1139 119.9393 119.9457 119.8342 119.9915 120.1743 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 38 1 1 6 6 7 7 11 11 5 5 7 7 11 11 5 5 6 6 11 11 5 5 6 6 7 7 9 9 10 10 24 24 8 8 10 10 24 24 8 8 9 9 24 24 3 3 12 12 3 3 8 8 3 3 13 13 3 3 9 9 3 3 14 14 3 3 10 10 4 4 5 5 4 4 6 6 4 4 7 7 5 5 26 26 6 6 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 11 3 25 8 12 8 12 8 12 9 13 9 13 9 13 10 14 10 14 10 14 2 25 2 25 2 25 5 15 5 15 5 15 6 16 6 16 6 16 7 17 7 17 7 17 4 15 4 15 18 26 18 26 4 16 4 16 19 27 19 27 4 17 4 17 20 28 20 28 21 29 21 29 22 30 22 30 23 31 23 31 21 32 21 32 22 33 22 33 23 34 23 34 18 35 18 35 19 36 19 36 20 37 20 37 15 35 15 35 16 36 16 36 17 37 17 -180.3392 180.0205 0.0898 -54.3649 126.6098 55.7283 -123.297 -173.0803 7.8944 54.2206 -126.8915 -55.961 122.9269 173.0217 -8.0904 -54.9871 125.106 55.1063 -124.8006 179.9173 0.0104 -122.0029 57.9306 122.6777 -57.3888 0.483 -179.5835 56.5488 -124.3098 -55.3688 123.7727 -179.2705 -0.1291 -56.684 124.3122 55.2548 -123.749 179.0951 0.0913 56.037 -124.0342 -56.0458 123.883 -179.9535 -0.0247 -0.3682 -179.5635 178.7238 -0.4715 179.5274 0.4206 0.5603 -178.5465 0.5983 179.6656 -178.3645 0.7029 -179.5786 -0.4685 -0.7581 178.3521 -0.0106 -179.9426 179.9049 -0.0271 179.9305 -0.1159 0.0295 -180.017 -179.0751 0.743 0.0083 179.8264 178.8291 -0.963 -0.1079 -179.9 -179.9135 0.0541 0.0108 179.9784 -0.1946 -179.9239 178.9214 -0.8078 0.2312 179.9529 -178.888 0.8337 -0.0163 179.9809 180.0307 0.0278 0.3582 -179.937 -179.4596 0.2452 -0.4199 179.9724 179.3719 -0.2357 0.0027 179.9693 -179.9648 0.0018 -0.2666 -179.9714 179.4621 -0.2427 0.3601 179.9677 -179.361 0.2467 0.0 -179.9665 -179.9972 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.393889 0.000000 3.662243 2.443036 0.000000 6.269703 4.959524 2.647796 0.000000 4.364170 3.092299 1.539649 2.469497 0.000000 4.751722 3.756394 1.541859 2.467896 2.437004 0.000000 4.364202 3.092464 1.539643 2.469469 2.450985 2.437022 0.000000 5.741111 4.423735 2.475753 1.522800 1.423567 2.814567 2.823394 0.000000 6.039619 4.908823 2.478590 1.523315 2.815153 1.423134 2.815139 2.419989 0.000000 5.741093 4.423809 2.475723 1.522799 2.823392 2.814576 1.423518 2.425586 2.419993 0.000000 2.229485 1.298590 1.510284 4.157902 2.562087 2.541078 2.562004 3.823881 3.810716 3.823791 0.000000 4.211247 3.134705 2.620062 3.765639 1.386862 3.595376 3.622719 2.430393 4.102179 4.122050 3.007784 0.000000 4.925321 4.270510 2.621649 3.764665 3.599904 1.387136 3.599946 4.107014 2.429847 4.107040 2.972753 4.521657 0.000000 4.211258 3.134958 2.620063 3.765648 3.622715 3.595434 1.386894 4.122071 4.102211 2.430389 3.007632 4.569856 4.521754 0.000000 6.732007 5.446279 3.782989 2.583761 2.444851 4.105387 4.118796 1.386334 3.566518 3.577062 5.001905 2.823532 5.309858 5.334616 0.000000 7.195455 6.163706 3.785466 2.586758 4.106956 2.443803 4.106946 3.569929 1.386614 3.569946 4.981478 5.303944 2.821097 5.303990 4.466929 0.000000 6.732024 5.446435 3.782997 2.583777 4.118826 4.105437 2.444844 3.577082 3.566550 1.386370 5.001824 5.334631 5.309936 2.823540 4.482822 4.466973 0.000000 5.492984 4.467714 3.879532 4.298463 2.411380 4.676508 4.704664 2.781198 4.864905 4.887225 4.414226 1.407420 5.640731 5.692775 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0.92284 0.22277 0.12531 0.20797 1.17437 0.81411 0.75357 0.52514 0.83934 0.88947 0.89540 0.20300 0.13964 0.02284 1.17437 0.81410 0.75314 0.52749 0.92236 0.76496 0.93700 0.05155 0.24158 0.08066 1.17437 0.81411 0.75357 0.52507 0.82340 0.89926 0.90154 0.20808 0.15609 0.00139 1.17438 0.81413 0.75478 0.51994 0.82815 0.89114 0.90327 0.13153 0.15447 0.06840 1.17438 0.81413 0.75480 0.52178 0.94282 0.76193 0.91797 0.14923 0.24197 -0.03996 1.17438 0.81413 0.75478 0.51990 0.81402 0.89405 0.91447 0.15012 0.12603 0.07831 0.51412 0.23914 0.51011 0.25694 0.51754 0.23231 0.52143 0.26365 0.51754 0.23228 0.52056 0.23328 0.52014 0.23260 0.52056 0.23323 0.51951 0.25439 0.51918 0.25241 0.51950 0.25441 0.51972 0.25267 0.51934 0.25142 0.51972 0.25267 0.47278 0.14982 0.0244 0.0105 -0.1775 0.1794 -119.6723 -129.3023 -119.6054 -1.1167 8.2875 -1.1371 3.1877 -6.4423 3.2546 -1.1167 8.2875 -1.1371 2.2776 -1.2458 -21.6744 44.4765 2.3462 46.0893 -3.8582 -0.8130 -22.3931 -0.6322 -2450.0934 -2555.5396 -2214.8147 -26.7017 170.3516 11.0900 -14.5830 31.6044 -7.6966 -901.8781 -688.7608 -767.3900 -26.2175 -12.2932 -8.5344 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 0 282.2307999999998 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473315 0.000000 3.734808 2.497248 0.000000 6.380265 5.080310 2.647824 0.000000 4.629681 3.577076 1.562059 2.465273 0.000000 4.629439 3.580044 1.562621 2.465816 2.475492 0.000000 4.510939 3.054918 1.554072 2.485641 2.470750 2.469168 0.000000 5.984185 4.828749 2.495721 1.532212 1.419815 2.842198 2.854093 0.000000 5.983929 4.831183 2.495866 1.532956 2.840633 1.419708 2.853908 2.447159 0.000000 5.891115 4.454716 2.477708 1.535595 2.826053 2.824903 1.424736 2.445958 2.446059 0.000000 2.267843 1.306803 1.507946 4.148168 2.521071 2.519596 2.657893 3.793824 3.792541 3.878626 0.000000 4.590879 3.871654 2.650331 3.787345 1.407315 3.663427 3.636651 2.449890 4.159724 4.131103 2.939527 0.000000 4.588966 3.874582 2.650200 3.788149 3.664828 1.407177 3.632128 4.163185 2.450410 4.127774 2.936347 4.623525 0.000000 4.409343 2.975821 2.662996 3.802248 3.661647 3.658090 1.409250 4.168359 4.166832 2.449511 3.189448 4.587111 4.578207 0.000000 7.059106 6.003035 3.819815 2.620405 2.453781 4.156094 4.160542 1.405285 3.618139 3.613393 4.970618 2.841116 5.394728 5.384557 0.000000 7.058190 6.006225 3.819747 2.621584 4.154235 2.453093 4.160172 3.618469 1.405266 3.613649 4.968399 5.389820 2.841214 5.382157 4.542953 0.000000 6.932011 5.460749 3.806293 2.609006 4.135450 4.132992 2.461270 3.605816 3.604890 1.405124 5.103815 5.349666 5.343600 2.841850 4.519662 4.518498 0.000000 5.927967 5.267882 3.923617 4.341403 2.439717 4.757289 4.734451 2.816233 4.940545 4.914536 4.355806 1.418362 5.760415 5.719355 2.452499 6.050105 6.005811 0.000000 5.925827 5.271539 3.923513 4.342585 4.757923 2.439272 4.730661 4.943894 2.816822 4.911734 4.352450 5.758633 1.418318 5.710852 6.054915 2.452806 5.999814 6.739541 0.000000 5.730238 4.340817 3.928138 4.342015 4.745245 4.741062 2.442161 4.936171 4.934179 2.811060 4.603885 5.710714 5.700307 1.418244 6.027944 6.024809 2.447948 6.681805 6.671229 0.000000 7.032557 6.183703 4.378957 3.892130 2.823923 4.955928 4.947112 2.437719 4.725334 4.710324 5.194038 2.456468 6.085566 6.058109 1.418059 5.694916 5.659763 1.412537 6.867923 6.822179 0.000000 7.030705 6.187298 4.378581 3.893189 4.954725 2.822939 4.944957 4.726933 2.437792 4.708948 5.190758 6.081086 2.456198 6.052497 5.697103 1.418115 5.655962 6.864357 1.412516 6.815033 6.699071 0.000000 6.863186 5.413466 4.377259 3.886871 4.941216 4.937480 2.833337 4.717611 4.715841 2.437790 5.398234 6.037040 6.027870 2.460014 5.670030 5.667363 1.417206 6.811053 6.801582 1.411807 6.655699 6.649294 0.000000 7.481280 6.169985 3.749640 1.101854 3.426363 3.426283 3.441601 2.209398 2.209267 2.210293 5.249467 4.642519 4.642742 4.647073 2.795600 2.796040 2.772233 4.945950 4.946452 4.931968 4.201308 4.201705 4.179572 0.000000 2.380066 2.089183 2.217394 4.654487 2.821175 2.814868 3.623122 4.119852 4.114613 4.695010 1.104767 2.923120 2.912761 4.285056 5.153120 5.144917 6.005542 4.258026 4.246410 5.694785 5.205305 5.194194 6.426124 5.726396 0.000000 3.788771 3.350191 2.910701 4.646365 2.181458 4.045237 3.997369 3.448078 4.832547 4.789475 2.611236 1.095221 4.783561 4.719575 3.936169 6.064036 6.006121 2.180504 6.029123 5.953483 3.445370 6.577144 6.509111 5.586556 2.449491 0.000000 3.785827 3.352027 2.910142 4.646735 4.047710 2.181452 3.990958 4.836552 3.448488 4.784707 2.607523 4.785893 1.095335 4.707505 6.070217 3.936368 5.998089 6.033661 2.180784 5.939657 6.583897 3.445413 6.497114 5.586482 2.439156 4.692090 0.000000 3.566739 2.253383 2.918613 4.654458 4.030925 4.027738 2.168822 4.828574 4.827273 3.439248 2.887884 4.731147 4.722343 1.091615 6.044600 6.042357 3.933457 5.972172 5.963802 2.188141 6.537575 6.532166 3.451161 5.586324 3.976976 4.607229 4.594673 0.000000 8.075571 6.959687 4.669416 2.876575 3.447533 4.802366 4.812111 2.174074 3.971023 3.972443 5.933108 3.937277 6.032871 6.025945 1.096183 4.658845 4.638790 3.447555 6.506351 6.481060 2.187492 5.918822 5.892641 2.609233 6.149479 5.032297 6.821887 6.800599 0.000000 8.075148 6.963157 4.669818 2.878362 4.800445 3.447176 4.813353 3.970895 2.174303 3.974537 5.931508 6.027571 3.937397 6.025835 4.657623 1.096204 4.640228 6.500439 3.447624 6.480743 5.915100 2.187295 5.892908 2.610501 6.142247 6.815604 5.032508 6.800422 4.511936 0.000000 7.960570 6.495899 4.649744 2.852277 4.774663 4.772474 3.453756 3.947858 3.946954 2.172857 6.037329 5.983718 5.978405 3.938149 4.624546 4.623487 1.096316 6.451439 6.446026 3.444306 5.872664 5.869176 2.187203 2.568944 6.867099 6.757181 6.750159 5.029747 4.480568 4.482107 0.000000 6.260621 5.811975 4.822891 5.436368 3.431687 5.710232 5.678918 3.911907 5.990114 5.958087 5.006302 2.179931 6.609009 6.553866 3.444728 7.075800 7.021907 1.095688 7.610783 7.536451 2.176990 7.816147 7.748220 6.030097 4.785444 2.505268 6.767795 6.689769 4.352634 7.541344 7.483858 0.000000 6.257998 5.815751 4.822768 5.437524 5.711489 3.431340 5.674287 5.994114 3.912498 5.954553 5.002743 6.608076 2.179920 6.543506 7.081846 3.445065 7.014497 7.612079 1.095695 7.523362 7.821274 2.177140 7.736488 6.030583 4.773213 6.763689 2.505669 6.679362 7.548615 4.352646 7.477096 8.417984 0.000000 6.033051 4.768731 4.831029 5.437527 5.698092 5.693503 3.432516 5.984705 5.982433 3.907060 5.280397 6.554414 6.542677 2.177236 7.049495 7.045763 3.440823 7.544727 7.532483 1.096000 7.766723 7.758384 2.175659 6.015327 6.385141 6.678903 6.663155 2.515660 7.517304 7.516535 4.350463 8.330036 8.314632 0.000000 8.036955 7.237959 5.474032 4.794712 3.919592 6.001417 5.992491 3.431288 5.672592 5.658517 6.265878 3.447969 7.105681 7.074356 2.182387 6.530268 6.493097 2.177491 7.809783 7.757855 1.095679 7.555419 7.506421 4.927040 6.228469 4.347548 7.622223 7.570778 2.519579 6.630046 6.585467 2.506028 8.749442 8.686157 0.000000 8.034970 7.241864 5.473664 4.795776 6.000101 3.918615 5.990427 5.674138 3.431274 5.657243 6.262486 7.100709 3.447687 7.068612 6.532423 2.182323 6.489217 7.805615 2.177352 7.750343 7.555101 1.095686 7.499667 4.927451 6.216797 7.614742 4.347638 7.565192 6.634039 2.519054 6.581829 8.743443 2.506073 8.677222 8.341669 0.000000 7.856319 6.427356 5.472187 4.784865 5.984731 5.980529 3.929149 5.660934 5.658740 3.431569 6.478728 7.052922 7.042658 3.451936 6.498688 6.495255 2.182179 7.745432 7.734404 2.179280 7.503855 7.496143 1.095823 4.897783 7.515775 7.541975 7.528659 4.356475 6.599383 6.599074 2.520113 8.666472 8.652679 2.507679 8.282595 8.274252 0.000000 0.991593 1.945856 4.421837 7.025360 5.377577 5.377002 4.934568 6.702514 6.702303 6.354102 3.054970 5.358453 5.355207 4.546123 7.793286 7.792425 7.255000 6.677323 6.674015 5.741590 7.780268 7.777994 6.992365 8.115817 3.340342 4.551079 4.545763 3.558755 8.795847 8.795779 8.322233 6.983269 6.978929 5.862461 8.778395 8.775972 7.914918 0.000000 0.2706979 0.2645081 0.2577010 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= 254 255 255 255 255 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 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= 14196 NPrTT= 73681 LenC2= 12935 LenP2D= 42351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 256 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -937.614237272905 -937.715421297856 -0.101184024951 -937.855296352739 -0.139875054883 -937.587554829834 0.267741522905 -937.864289996354 -0.276735166520 -937.894137089494 -0.029847093140 -937.894696595515 -0.000559506021 -937.894790816270 -0.000094220755 -937.894795780328 -0.000004964058 -937.894676833457 0.000118946872 -937.894679889396 -0.000003055939 -937.894677103791 0.000002785605 -937.894681450646 -0.000004346854 -937.894681521241 -0.000000070596 -937.894681522407 -0.000000001165 -937.894681522628 -0.000000000222 -937.894681522717 -0.000000000088 -937.894681522650 0.000000000066 -937.894681523 18 9.340438768041e+02 -5.833370904807e+03 2.135690560901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 9.58810374e-03 4.14984931e-03 -6.98214780e-02 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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033471011 -0.004229121 0.034222524 -0.005396974 0.002495634 -0.032322018 0.004551036 -0.000727309 0.007012130 -0.000203064 0.000093564 -0.001083767 -0.006438926 -0.003806449 -0.008862434 0.003155574 0.000544350 -0.010400635 -0.005728797 0.005520343 -0.008429669 -0.001870715 -0.007144536 0.005775837 0.008897235 -0.000567078 0.000898553 -0.001183804 0.006524074 0.006782900 -0.019504478 0.001431260 -0.004625626 0.006921439 0.004112487 0.007561463 0.000150340 -0.000651425 0.009200070 0.006383063 -0.005802795 0.006875163 0.000386707 0.004534839 -0.005014362 -0.005656661 0.000474279 -0.002486045 -0.000127854 -0.003806610 -0.005564597 0.006572700 0.005062409 0.007020513 -0.002928942 -0.000573404 0.011218075 0.005922255 -0.006668328 0.006168292 -0.000315819 0.007260623 -0.010057682 -0.011063773 0.000969241 -0.004744211 -0.001067871 -0.005732686 -0.010875790 0.001092203 -0.000257514 0.002399961 0.010244889 -0.000744514 0.002718425 0.000877590 -0.001550859 0.002294104 -0.002241097 -0.000084346 0.003086628 0.001006492 0.001141717 0.002488436 -0.003074407 -0.000376222 -0.005167898 -0.001597807 0.000483981 -0.005422388 -0.002964895 0.001356410 -0.005080192 0.002984690 0.003772673 0.001042199 -0.003163822 -0.000067979 0.003641356 0.002539449 -0.004189593 0.000500786 0.001382432 0.004181629 -0.002628944 -0.004872520 0.000239570 0.000315840 0.000935320 -0.003921033 -0.003185986 -0.018072200 0.000702718 0.004728992 0.034222524 0.007577455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.905852168120 -937.906038807156 -0.000186639035 -937.906027596939 0.000011210217 -937.906043304374 -0.000015707435 -937.905873346750 0.000169957624 -937.905875103023 -0.000001756273 -937.905872264465 0.000002838559 -937.905876985056 -0.000004720592 -937.905877166002 -0.000000180946 -937.905877168433 -0.000000002431 -937.905877168860 -0.000000000427 -937.905877168939 -0.000000000079 -937.905877168912 0.000000000026 -937.905877169 13 9.331328181476e+02 -5.791589305836e+03 2.115311850887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804270 -14.061869 -9.950945 -9.946446 -9.924967 -9.920045 -9.920033 -9.916875 -9.916829 -9.915461 -9.912985 -9.907761 -9.907738 -9.907623 -9.907580 -9.907128 -9.907102 -9.906563 -9.906519 -9.902584 -9.901866 -9.899681 -9.895325 -0.984158 -0.834266 -0.802761 -0.775945 -0.771580 -0.735776 -0.721544 -0.677818 -0.673001 -0.671631 -0.667964 -0.643099 -0.600782 -0.578379 -0.541872 -0.541224 -0.539057 -0.536782 -0.506869 -0.488942 -0.486985 -0.468681 -0.456154 -0.448900 -0.412999 -0.408565 -0.407673 -0.400326 -0.399711 -0.394410 -0.386517 -0.382980 -0.377855 -0.373086 -0.371323 -0.361364 -0.348531 -0.346751 -0.330136 -0.320422 -0.320194 -0.313134 -0.304027 -0.300705 -0.300150 -0.297259 -0.288360 -0.236633 -0.231241 -0.227937 -0.225716 -0.224448 -0.223068 -0.218744 -0.197891 -0.057944 -0.046533 -0.044130 -0.043895 -0.040088 -0.015199 -0.013539 0.009386 0.059882 0.087415 0.091294 0.095195 0.096346 0.100499 0.103145 0.111384 0.125162 0.127497 0.129628 0.133708 0.138374 0.140258 0.143484 0.150582 0.151717 0.161426 0.173775 0.182023 0.184061 0.185290 0.196815 0.197036 0.221045 0.222131 0.228880 0.235992 0.242064 0.242812 0.244966 0.257482 0.260455 0.265067 0.267660 0.279889 0.297414 0.297527 0.298975 0.306951 0.315850 0.317630 0.325594 0.325959 0.331523 0.337270 0.344972 0.352402 0.357016 0.358821 0.362407 0.365910 0.366251 0.370033 0.373643 0.374346 0.386047 0.389456 0.390376 0.394715 0.397250 0.405149 0.410315 0.425519 0.434095 0.435033 0.438166 0.441992 0.445509 0.450762 0.472264 0.472519 0.474817 0.484968 0.488951 0.491690 0.502595 0.506219 0.524712 0.525739 0.532676 0.536829 0.547922 0.549219 0.565219 0.589097 0.590860 0.597982 0.613120 0.613717 0.617065 0.628305 0.629221 0.632863 0.633701 0.656673 0.667312 0.670541 0.688463 0.697895 0.703148 0.705561 0.714880 0.724414 0.730503 0.740376 0.758314 0.759362 0.824895 0.829755 0.866008 0.868082 0.880186 0.884916 0.896680 0.903578 0.926409 0.927245 0.928996 0.947865 0.964616 0.974812 0.992689 1.023651 1.035060 1.038970 1.057922 1.072997 1.085421 1.102194 1.111695 1.148382 1.152734 1.165621 1.179342 1.205020 1.207999 1.236675 1.241171 1.257136 1.274661 1.331959 1.350220 1.359656 1.397803 1.468261 1.476596 1.502149 1.530759 1.637850 1.642113 22.263761 22.387142 22.399134 22.530742 22.556949 22.578861 22.584749 22.593143 22.593417 22.600459 22.677246 22.697255 22.701852 22.703833 22.710232 22.711373 22.719187 22.777203 22.801826 22.808743 22.818783 31.467756 41.445988 29.118269 22.047807 15.956013 15.951684 15.954747 15.952729 15.953972 15.953060 15.953165 15.953476 15.953240 15.954224 15.954298 15.954617 15.954647 15.955922 15.955934 15.956079 15.956086 15.954459 15.955991 15.955733 15.953866 2.480694 1.476315 2.075660 1.499789 1.499066 1.493453 1.608221 1.619491 1.619345 1.662933 1.658671 1.662577 1.610366 1.422360 1.502386 1.506222 1.490766 1.500134 1.565885 1.382627 1.639888 0.996845 1.239735 1.199625 1.291860 1.397208 1.508461 1.385469 1.479732 1.422641 1.229473 1.468139 1.218258 1.379192 1.391150 1.443660 1.347988 1.641123 1.398191 1.138152 1.145701 1.014542 1.437960 1.442775 1.337265 1.381355 1.517403 2.053132 1.713344 1.230321 1.233741 1.265799 1.563868 1.179176 1.286253 1.899415 1.458811 1.409940 1.496905 1.411448 1.520861 1.522993 2.703375 1.634935 1.724844 1.722371 1.239238 1.189878 1.296999 1.402702 1.351892 1.153186 1.822743 1.143325 1.163440 1.154734 1.160305 1.253060 1.289261 1.250309 1.245309 1.589348 1.679044 1.526216 1.341606 1.349905 1.490608 1.205590 1.052792 1.247875 1.292564 1.203773 1.229167 1.260458 1.446449 1.208848 1.290094 1.552839 1.589926 1.810682 1.393616 1.534675 1.411336 1.686631 1.807573 2.024605 2.024693 1.692354 1.860209 1.402909 1.541652 1.455560 1.445448 1.892038 1.476852 1.897996 1.485271 1.793818 1.693926 1.735499 1.717446 1.881601 2.097238 1.574758 1.579821 1.931257 1.786854 2.059784 2.316637 2.199559 1.578046 1.908584 2.029345 2.091484 2.081638 2.040592 2.387747 2.159248 2.207308 2.062847 2.056358 1.882610 1.682626 1.891958 1.751596 1.538013 1.932215 2.282108 2.478508 2.702036 2.193873 2.450491 2.614914 2.730687 2.284458 2.759809 3.136935 2.857867 2.086876 2.114882 2.247089 2.424126 1.835943 2.183128 2.319258 2.037546 2.137102 2.514388 2.845763 2.240575 2.298995 2.760332 2.553246 2.592626 2.952772 2.645904 2.756127 2.746861 2.744807 2.815931 2.867903 2.913183 2.853665 2.917951 2.988204 2.944284 2.870922 3.012083 2.917162 2.898852 2.895028 2.699618 2.902814 2.933443 2.759057 2.642251 2.690084 2.837974 2.984174 2.924005 2.826856 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0.81403 0.75053 0.55959 0.84202 0.87438 0.90444 0.20177 0.12644 0.21276 1.17437 0.81403 0.75052 0.55964 0.91738 0.76982 0.93360 0.10436 0.25318 0.18345 1.17436 0.81403 0.74998 0.55959 0.83199 0.88082 0.91009 0.22152 0.12078 0.20266 1.17441 0.81414 0.75359 0.53924 0.84228 0.88157 0.88121 0.19314 0.13976 0.03040 1.17441 0.81414 0.75358 0.53934 0.91577 0.75956 0.92974 0.03179 0.24793 0.08376 1.17441 0.81411 0.75243 0.54277 0.82466 0.89152 0.88908 0.19883 0.15995 0.00488 1.17441 0.81415 0.75470 0.53353 0.82816 0.88422 0.89102 0.12155 0.15332 0.08178 1.17441 0.81415 0.75470 0.53332 0.93758 0.75708 0.90873 0.14621 0.24494 -0.03441 1.17441 0.81415 0.75455 0.53357 0.81519 0.88594 0.90298 0.14280 0.12433 0.09137 0.51545 0.23687 0.50685 0.24008 0.51647 0.23250 0.51641 0.23246 0.51129 0.19671 0.51621 0.24365 0.51619 0.24371 0.51664 0.24472 0.51578 0.25884 0.51578 0.25881 0.51603 0.26159 0.51593 0.25802 0.51593 0.25803 0.51620 0.25969 0.48508 0.14792 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 C C C C H H H H H H H H H H H H H H H -0.420465 -0.037961 -0.172977 -0.819940 0.318487 0.317131 0.295342 0.395421 0.394871 0.378531 -0.382672 -0.383157 -0.383183 -0.377788 -0.460338 -0.460363 -0.465832 -0.249742 -0.250005 -0.252642 -0.236849 -0.236729 -0.239287 0.247675 0.253071 0.251036 0.251125 0.291993 0.240143 0.240103 0.238639 0.225376 0.225409 0.222379 0.226051 0.226037 0.224116 0.366995 0.00000 -1.28180928e-01 6.20003640e-02 -1.68131046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3258 0.1576 -0.4273 0.5600 -123.4392 -127.8263 -118.6288 -2.1479 7.1380 -4.0395 -0.1411 -4.5282 4.6693 -2.1479 7.1380 -4.0395 -25.7342 5.0568 -4.5428 51.6109 -2.3424 30.9252 -1.9520 -17.9606 -18.7327 -12.9450 -2486.1716 -2612.0606 -2331.2715 -18.9742 108.5368 20.8657 20.3805 141.0979 -70.1508 -872.8057 -744.6910 -767.4098 -47.9852 22.0775 -71.5668 0 -937.9058772 8.667E-9 7.832E-5 -0.1049156,-3.366611,3.4715266,-1.5969031,5.3068937,-3.0032327 C01 [X(C21H15N1O1)] -0.1281809 0.0620004 -0.168131 @ -0.000059884 0.000122948 0.000030886 -0.000054632 -0.000277968 -0.000084278 -0.000185922 -0.000044367 0.000064265 0.000032127 -0.000008206 0.000057198 -0.000009189 0.000088435 -0.000037800 0.000083056 -0.000048413 -0.000141716 0.000174325 -0.000083072 -0.000074206 0.000006426 0.000023331 0.000012101 -0.000032696 -0.000035488 0.000015600 -0.000006459 -0.000015526 0.000079211 -0.000045971 0.000520653 0.000196787 0.000078602 -0.000065071 -0.000032510 -0.000097403 0.000007343 -0.000009020 0.000010517 0.000072589 -0.000048606 0.000046310 0.000040477 0.000036111 -0.000006525 -0.000012660 0.000049131 0.000034902 -0.000077847 0.000031373 -0.000069699 -0.000031148 -0.000006485 0.000015720 -0.000004704 -0.000058951 -0.000040409 0.000030007 0.000016530 -0.000042236 -0.000032595 0.000027283 0.000063499 -0.000008552 -0.000025244 -0.000043998 0.000041422 0.000032040 0.000015921 -0.000011534 -0.000025096 0.000087956 -0.000179205 -0.000047720 0.000006042 0.000009746 -0.000011689 -0.000102846 0.000031561 -0.000020524 -0.000015982 -0.000019027 -0.000028636 0.000012669 0.000006702 0.000004153 -0.000010534 -0.000005786 0.000012803 0.000024503 -0.000015336 0.000003662 -0.000008369 -0.000012748 0.000013289 -0.000003535 0.000000340 -0.000019296 -0.000001298 0.000015184 0.000028172 0.000005834 -0.000036650 -0.000008743 0.000019460 -0.000002422 -0.000027844 0.000022760 0.000029141 0.000008974 0.000096959 -0.000011552 -0.000011203 282.2307999999998 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000275817 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C21H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29715.inp" -scrdir="/scratch/" chk=000275817-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 000275817 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 12 12 12 12 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 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 0 2 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 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| 0.000519 0.000101 0.149641 0.028108 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.855822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.2387564107 260 612 260 78 78 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 0 282.2307999999998 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473314 0.000000 3.734808 2.497249 0.000000 6.380264 5.080310 2.647824 0.000000 4.629680 3.577076 1.562058 2.465273 0.000000 4.629438 3.580044 1.562621 2.465816 2.475492 0.000000 4.510939 3.054918 1.554073 2.485640 2.470750 2.469168 0.000000 5.984184 4.828749 2.495721 1.532212 1.419815 2.842198 2.854092 0.000000 5.983929 4.831184 2.495866 1.532956 2.840633 1.419708 2.853908 2.447159 0.000000 5.891114 4.454717 2.477707 1.535595 2.826053 2.824903 1.424735 2.445957 2.446059 0.000000 2.267844 1.306804 1.507946 4.148167 2.521070 2.519595 2.657893 3.793823 3.792540 3.878625 0.000000 4.590879 3.871654 2.650331 3.787345 1.407315 3.663428 3.636652 2.449890 4.159725 4.131103 2.939527 0.000000 4.588966 3.874583 2.650200 3.788149 3.664828 1.407177 3.632129 4.163185 2.450411 4.127774 2.936347 4.623525 0.000000 4.409342 2.975821 2.662996 3.802247 3.661647 3.658090 1.409250 4.168360 4.166833 2.449511 3.189448 4.587111 4.578207 0.000000 7.059105 6.003035 3.819815 2.620405 2.453781 4.156094 4.160542 1.405285 3.618139 3.613393 4.970618 2.841115 5.394728 5.384558 0.000000 7.058190 6.006225 3.819747 2.621584 4.154235 2.453094 4.160172 3.618469 1.405265 3.613650 4.968398 5.389820 2.841215 5.382157 4.542953 0.000000 6.932011 5.460750 3.806293 2.609006 4.135450 4.132992 2.461269 3.605816 3.604890 1.405125 5.103814 5.349667 5.343600 2.841850 4.519662 4.518498 0.000000 5.927967 5.267882 3.923617 4.341403 2.439717 4.757289 4.734451 2.816233 4.940545 4.914536 4.355806 1.418362 5.760415 5.719356 2.452498 6.050105 6.005811 0.000000 5.925827 5.271540 3.923513 4.342584 4.757923 2.439272 4.730662 4.943894 2.816822 4.911734 4.352449 5.758634 1.418318 5.710853 6.054914 2.452806 5.999814 6.739541 0.000000 5.730238 4.340817 3.928138 4.342015 4.745245 4.741062 2.442160 4.936171 4.934179 2.811060 4.603884 5.710715 5.700307 1.418243 6.027944 6.024809 2.447948 6.681805 6.671229 0.000000 7.032556 6.183702 4.378957 3.892130 2.823923 4.955928 4.947112 2.437719 4.725334 4.710324 5.194037 2.456467 6.085566 6.058110 1.418059 5.694916 5.659763 1.412536 6.867923 6.822179 0.000000 7.030705 6.187299 4.378581 3.893189 4.954725 2.822940 4.944958 4.726933 2.437792 4.708948 5.190758 6.081087 2.456199 6.052498 5.697103 1.418116 5.655962 6.864357 1.412516 6.815032 6.699072 0.000000 6.863186 5.413467 4.377260 3.886871 4.941216 4.937480 2.833337 4.717611 4.715841 2.437790 5.398234 6.037040 6.027871 2.460014 5.670031 5.667364 1.417206 6.811053 6.801582 1.411807 6.655699 6.649294 0.000000 7.481279 6.169985 3.749640 1.101854 3.426363 3.426283 3.441601 2.209397 2.209267 2.210293 5.249466 4.642519 4.642743 4.647073 2.795600 2.796040 2.772232 4.945949 4.946452 4.931967 4.201308 4.201705 4.179571 0.000000 2.380066 2.089183 2.217393 4.654486 2.821175 2.814867 3.623122 4.119852 4.114612 4.695009 1.104767 2.923120 2.912761 4.285056 5.153120 5.144917 6.005542 4.258026 4.246410 5.694784 5.205304 5.194193 6.426124 5.726396 0.000000 3.788771 3.350191 2.910701 4.646364 2.181458 4.045237 3.997369 3.448078 4.832548 4.789475 2.611237 1.095221 4.783561 4.719576 3.936169 6.064036 6.006121 2.180504 6.029123 5.953483 3.445369 6.577144 6.509112 5.586556 2.449491 0.000000 3.785826 3.352027 2.910142 4.646734 4.047709 2.181451 3.990958 4.836552 3.448487 4.784707 2.607522 4.785893 1.095335 4.707505 6.070216 3.936368 5.998088 6.033661 2.180784 5.939656 6.583896 3.445413 6.497114 5.586481 2.439155 4.692090 0.000000 3.566739 2.253385 2.918614 4.654458 4.030925 4.027738 2.168822 4.828575 4.827274 3.439248 2.887885 4.731148 4.722344 1.091615 6.044601 6.042358 3.933457 5.972173 5.963803 2.188140 6.537575 6.532167 3.451161 5.586324 3.976977 4.607230 4.594674 0.000000 8.075571 6.959687 4.669417 2.876576 3.447534 4.802367 4.812111 2.174074 3.971023 3.972444 5.933108 3.937277 6.032872 6.025945 1.096183 4.658845 4.638790 3.447555 6.506351 6.481061 2.187493 5.918823 5.892641 2.609233 6.149479 5.032297 6.821887 6.800599 0.000000 8.075148 6.963157 4.669819 2.878362 4.800445 3.447177 4.813353 3.970895 2.174303 3.974538 5.931507 6.027571 3.937397 6.025836 4.657623 1.096205 4.640228 6.500439 3.447624 6.480743 5.915100 2.187296 5.892908 2.610501 6.142247 6.815603 5.032508 6.800423 4.511936 0.000000 7.960570 6.495899 4.649745 2.852277 4.774664 4.772474 3.453755 3.947858 3.946954 2.172857 6.037328 5.983718 5.978406 3.938149 4.624546 4.623487 1.096316 6.451439 6.446026 3.444306 5.872664 5.869176 2.187203 2.568944 6.867099 6.757181 6.750159 5.029747 4.480568 4.482107 0.000000 6.260621 5.811974 4.822891 5.436368 3.431687 5.710232 5.678918 3.911907 5.990114 5.958087 5.006302 2.179930 6.609008 6.553867 3.444728 7.075800 7.021907 1.095688 7.610783 7.536451 2.176990 7.816147 7.748221 6.030096 4.785444 2.505267 6.767794 6.689769 4.352634 7.541344 7.483858 0.000000 6.257997 5.815750 4.822768 5.437523 5.711489 3.431340 5.674288 5.994113 3.912498 5.954552 5.002742 6.608075 2.179919 6.543506 7.081845 3.445065 7.014497 7.612079 1.095695 7.523361 7.821274 2.177140 7.736488 6.030583 4.773212 6.763689 2.505669 6.679362 7.548615 4.352646 7.477096 8.417983 0.000000 6.033051 4.768731 4.831028 5.437526 5.698091 5.693502 3.432516 5.984705 5.982433 3.907060 5.280396 6.554414 6.542678 2.177235 7.049495 7.045763 3.440822 7.544727 7.532483 1.096000 7.766723 7.758384 2.175659 6.015326 6.385141 6.678903 6.663154 2.515659 7.517304 7.516535 4.350462 8.330036 8.314631 0.000000 8.036955 7.237958 5.474032 4.794712 3.919592 6.001417 5.992491 3.431288 5.672592 5.658517 6.265878 3.447968 7.105681 7.074356 2.182387 6.530268 6.493097 2.177490 7.809782 7.757855 1.095679 7.555419 7.506421 4.927040 6.228468 4.347548 7.622222 7.570779 2.519579 6.630045 6.585467 2.506029 8.749441 8.686157 0.000000 8.034970 7.241864 5.473664 4.795777 6.000101 3.918616 5.990428 5.674139 3.431274 5.657244 6.262486 7.100710 3.447687 7.068612 6.532423 2.182323 6.489217 7.805615 2.177352 7.750343 7.555101 1.095686 7.499667 4.927452 6.216797 7.614742 4.347638 7.565193 6.634039 2.519054 6.581829 8.743443 2.506073 8.677222 8.341669 0.000000 7.856318 6.427357 5.472187 4.784865 5.984731 5.980529 3.929149 5.660933 5.658741 3.431570 6.478728 7.052923 7.042658 3.451936 6.498689 6.495256 2.182180 7.745432 7.734404 2.179280 7.503855 7.496144 1.095822 4.897783 7.515775 7.541975 7.528659 4.356475 6.599384 6.599075 2.520113 8.666472 8.652679 2.507679 8.282595 8.274252 0.000000 0.991594 1.945856 4.421837 7.025360 5.377576 5.377002 4.934568 6.702514 6.702303 6.354101 3.054971 5.358454 5.355207 4.546123 7.793286 7.792426 7.255000 6.677323 6.674015 5.741589 7.780268 7.777994 6.992365 8.115816 3.340342 4.551080 4.545763 3.558755 8.795848 8.795780 8.322233 6.983269 6.978929 5.862461 8.778395 8.775973 7.914918 0.000000 C21H15NO 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 0 282.2307999999998 AuxInfo=1/0/N:21,22,23,18,19,20,15,16,17,12,13,14,11,8,9,10,5,6,7,4,3,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:38ON2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;;;s3;s3;s3;s4s5;s4s6;s4s7;s2s3;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15s18;s16s19;s17s20;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2706979 0.2645081 0.2577010 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= 14196 NPrTT= 73681 LenC2= 12935 LenP2D= 42351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.47D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 256 257 257 257 257 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -937.644894093057 -937.727359317517 -0.082465224460 -937.848784279550 -0.121424962033 -937.375577637333 0.473206642217 -937.849333991012 -0.473756353679 -937.900890515450 -0.051556524438 -937.905473383384 -0.004582867934 -937.906334774776 -0.000861391392 -937.906381409397 -0.000046634621 -937.906383903101 -0.000002493704 -937.905747152114 0.000636750987 -937.905752963908 -0.000005811794 -937.905751363624 0.000001600284 -937.905753224471 -0.000001860846 -937.905753269730 -0.000000045260 -937.905753271992 -0.000000002262 -937.905753272436 -0.000000000444 -937.905753272487 -0.000000000050 -937.905753272461 0.000000000025 -937.905753272 19 9.331334439689e+02 -5.791590003882e+03 2.115312050230e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 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= 402652540 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= 830000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.98D+02 8.95D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.12D+02 1.62D+00. 114 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.75D-01 7.43D-02. 114 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.49D-04 1.86D-03. 94 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.15D-07 3.00D-05. 20 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.73D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.04D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.373 -0.755 212.395 -14.488 0.568 224.532 495.160 -3.887 364.008 -78.535 2.984 438.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7064.400S 2018-03-20T00:57:39.000+01:00 -18.80427 -14.06187 -9.95093 -9.94644 -9.92496 -9.92004 -9.92002 -9.91688 -9.91682 -9.91545 -9.91298 -9.90776 -9.90773 -9.90762 -9.90757 -9.90713 -9.90710 -9.90656 -9.90652 -9.90258 -9.90186 -9.89968 -9.89533 -0.98416 -0.83425 -0.80276 -0.77594 -0.77157 -0.73577 -0.72154 -0.67782 -0.67300 -0.67163 -0.66797 -0.64310 -0.60078 -0.57837 -0.54187 -0.54122 -0.53906 -0.53678 -0.50687 -0.48894 -0.48698 -0.46867 -0.45615 -0.44889 -0.41300 -0.40856 -0.40767 -0.40033 -0.39971 -0.39441 -0.38652 -0.38298 -0.37786 -0.37309 -0.37133 -0.36137 -0.34853 -0.34675 -0.33014 -0.32042 -0.32020 -0.31313 -0.30403 -0.30070 -0.30015 -0.29726 -0.28836 -0.23664 -0.23124 -0.22794 -0.22572 -0.22445 -0.22307 -0.21875 -0.19789 -0.05794 -0.04654 -0.04413 -0.04389 -0.04009 -0.01520 -0.01354 0.00939 0.05988 0.08741 0.09129 0.09521 0.09636 0.10050 0.10316 0.11139 0.12516 0.12749 0.12964 0.13370 0.13837 0.14026 0.14347 0.15061 0.15171 0.16144 0.17377 0.18203 0.18407 0.18529 0.19685 0.19704 0.22103 0.22216 0.22888 0.23600 0.24215 0.24280 0.24496 0.25747 0.26044 0.26507 0.26769 0.27989 0.29742 0.29753 0.29896 0.30699 0.31583 0.31765 0.32559 0.32595 0.33153 0.33726 0.34497 0.35237 0.35699 0.35883 0.36243 0.36596 0.36624 0.37003 0.37364 0.37431 0.38604 0.38945 0.39039 0.39472 0.39724 0.40515 0.41032 0.42551 0.43410 0.43505 0.43818 0.44198 0.44551 0.45076 0.47228 0.47251 0.47483 0.48498 0.48898 0.49168 0.50261 0.50623 0.52472 0.52573 0.53271 0.53681 0.54794 0.54925 0.56525 0.58910 0.59088 0.59799 0.61314 0.61372 0.61707 0.62833 0.62923 0.63287 0.63371 0.65669 0.66731 0.67054 0.68845 0.69787 0.70316 0.70558 0.71492 0.72443 0.73054 0.74041 0.75834 0.75944 0.82494 0.82977 0.86604 0.86808 0.88018 0.88491 0.89672 0.90356 0.92644 0.92726 0.92900 0.94785 0.96462 0.97481 0.99271 1.02366 1.03507 1.03895 1.05792 1.07301 1.08543 1.10220 1.11169 1.14837 1.15274 1.16562 1.17930 1.20504 1.20805 1.23670 1.24117 1.25708 1.27473 1.33204 1.35021 1.35969 1.39780 1.46822 1.47659 1.50216 1.53079 1.63786 1.64210 22.26377 22.38715 22.39914 22.53075 22.55696 22.57886 22.58475 22.59315 22.59342 22.60046 22.67725 22.69726 22.70186 22.70384 22.71024 22.71138 22.71919 22.77721 22.80183 22.80875 22.81879 31.46775 41.44599 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 C C C C H H H H H H H H H H H H H H H -0.420475 -0.037888 -0.171736 -0.819687 0.318480 0.316674 0.294834 0.395404 0.394965 0.378420 -0.382898 -0.383478 -0.383232 -0.377793 -0.460300 -0.460322 -0.465856 -0.249701 -0.250011 -0.252631 -0.236903 -0.236763 -0.239310 0.247638 0.253043 0.251070 0.251124 0.292038 0.240143 0.240112 0.238653 0.225341 0.225403 0.222390 0.226076 0.226040 0.224139 0.366995 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 O N C C C C C C C C C C C C C C C C C C C C C -0.053480 -0.037888 -0.171736 -0.572049 0.318480 0.316674 0.294834 0.395404 0.394965 0.378420 -0.129855 -0.132408 -0.132108 -0.085755 -0.220157 -0.220210 -0.227203 -0.024360 -0.024608 -0.030240 -0.010827 -0.010723 -0.015171 0.00000 -1.96136248e-01 1.18243007e-02 9.96412079e-02 2.42373132e+02 -7.54514252e-01 2.12395144e+02 -1.44876092e+01 5.67877911e-01 2.24532258e+02 -20.6124 -15.1259 -3.4243 -0.0006 -0.0003 0.0004 23.9264 62.3818 66.7146 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 22.9372 62.3715 66.7079 115.2977 128.3952 147.2840 152.8301 168.6464 203.5206 212.5358 298.6409 325.4218 335.5203 344.1003 346.0641 359.2976 405.7254 413.0016 415.6493 421.9634 477.1070 483.2082 504.9605 513.8948 523.1234 604.9117 605.6685 622.3180 635.3461 649.2213 674.7293 723.1761 732.4202 753.9441 758.7099 760.1421 772.0388 775.8078 820.5520 824.1938 846.1237 859.8761 865.2250 873.4931 884.0125 905.6739 934.3549 938.6202 948.3404 957.6377 983.0191 983.6233 993.0269 995.5160 1027.3576 1030.2050 1032.3572 1049.6795 1075.2446 1081.0089 1137.3682 1141.5776 1148.0550 1172.4123 1173.2166 1174.7602 1177.4728 1182.1612 1190.5292 1206.5113 1207.7756 1222.5343 1263.7228 1291.0006 1298.7885 1303.9333 1377.3815 1384.8981 1386.2046 1396.8129 1439.4549 1440.7372 1442.4804 1452.7012 1453.8148 1482.6117 1584.9873 1589.9593 1601.3661 1604.1685 1605.1689 1615.5754 1620.3069 3037.2407 3065.5473 3120.7078 3122.1104 3123.1194 3130.6206 3131.7190 3133.5183 3143.3228 3144.1969 3155.2138 3161.9681 3162.4633 3180.9057 3570.7890 5.2297 5.1284 5.0356 5.5338 3.8389 3.8856 4.1082 5.2318 4.9570 5.5721 5.6233 4.7646 6.5887 3.9033 4.3138 6.9673 5.2751 4.5967 1.1689 2.8802 4.0292 4.1675 4.6441 4.4148 4.0313 4.2555 4.3001 5.0158 5.5547 6.5371 6.3350 4.1776 4.8671 1.2608 1.4131 1.4874 4.6727 4.3505 4.2471 2.9931 2.5335 1.9072 6.1952 1.3999 2.0407 2.3047 2.6567 1.4066 2.1434 1.3917 1.3232 1.3165 1.3475 1.5208 2.5403 2.4062 2.1672 3.7972 3.3438 2.9054 1.5196 2.0723 2.1703 1.2014 1.1645 1.0774 2.0107 1.6990 2.3638 1.6556 1.6840 1.6799 1.6584 1.4780 1.4686 1.5037 1.6117 5.2656 6.7648 8.0372 2.3831 2.4221 2.3823 2.2459 2.2601 2.9149 6.5609 6.5249 7.4474 6.7835 6.8130 7.2659 7.2909 1.0872 1.0886 1.0862 1.0861 1.0858 1.0891 1.0892 1.0908 1.0942 1.0943 1.0979 1.1004 1.1004 1.0951 1.0675 0.0016 0.0118 0.0132 0.0433 0.0373 0.0497 0.0565 0.0877 0.1210 0.1483 0.2955 0.2973 0.4370 0.2723 0.3044 0.5299 0.5116 0.4620 0.1190 0.3022 0.5404 0.5733 0.6977 0.6869 0.6500 0.9175 0.9294 1.1445 1.3211 1.6234 1.6993 1.2873 1.5383 0.4223 0.4793 0.5064 1.6410 1.5427 1.6848 1.1979 1.0687 0.8309 2.7325 0.6293 0.9396 1.1138 1.3665 0.7301 1.1358 0.7519 0.7534 0.7504 0.7829 0.8880 1.5797 1.5046 1.3608 2.4651 2.2778 2.0004 1.1582 1.5911 1.6854 0.9729 0.9444 0.8760 1.6425 1.3990 1.9740 1.4199 1.4473 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