Gaussian 09 GINC-KIMIK2030 CBGUSER 000183380 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 368.2091999999997 0 1 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26496.inp" -scrdir="/scratch/" chk=000183380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183380 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 20 21 21 22 23 24 25 25 26 26 26 27 28 11 13 11 36 14 37 19 20 23 24 43 27 44 10 11 12 29 13 14 30 16 31 32 18 15 17 19 23 33 34 18 20 35 21 22 22 24 25 26 28 27 38 39 40 41 28 42 1.4919 1.3719 1.4046 0.9846 1.3402 1.0603 1.2343 1.2108 1.2098 1.3543 0.9968 1.3601 0.9941 1.5038 1.5572 1.5291 1.1223 1.4051 1.403 1.1023 1.5307 1.1134 1.1122 1.4048 1.4275 1.4118 1.4685 1.5167 1.1083 1.1114 1.3891 1.5064 1.0913 1.4699 1.5113 1.4136 1.4147 1.3834 1.5026 1.4104 1.4172 1.0946 1.0961 1.0988 1.101 1.3944 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 11 14 24 27 10 10 10 11 11 12 9 9 13 1 1 1 2 2 9 9 9 9 16 16 31 1 1 10 3 3 10 14 14 17 12 12 12 23 23 33 15 15 18 13 13 17 4 4 15 5 5 17 19 19 22 20 20 21 6 6 16 7 7 21 22 22 27 23 23 23 39 39 40 8 8 25 24 24 27 1 2 3 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 13 36 37 43 44 11 12 29 12 29 29 13 14 14 2 9 30 9 30 30 16 31 32 31 32 32 10 18 18 10 15 15 17 19 19 23 33 34 33 34 34 18 20 20 17 35 35 15 21 21 17 22 22 22 24 24 21 25 25 16 26 26 21 28 28 27 38 38 39 40 41 40 41 41 25 28 28 27 42 42 107.6728 111.5952 112.2308 112.803 112.9219 101.7083 113.2935 109.7718 112.4801 108.9446 110.2917 110.1523 131.1857 118.6549 105.5227 107.5814 104.3195 107.3988 112.1025 118.999 111.9093 108.7274 111.0394 109.887 110.2247 104.7998 112.835 123.5521 123.6053 117.3827 123.2375 119.3789 119.2763 118.6893 122.0343 111.7222 110.0448 110.8394 111.0339 108.0844 104.8907 122.4434 120.0641 117.4925 116.6403 121.4323 121.9274 119.9066 121.5045 118.5888 121.6904 120.8653 117.4442 121.5102 120.7797 117.71 120.3507 117.9056 121.7437 122.6102 121.9988 115.3836 116.392 121.3563 122.2517 118.6422 121.4651 119.8928 112.7364 111.1416 111.0393 107.3566 107.5632 106.7183 114.8143 122.9027 122.283 117.3695 120.8728 121.7577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 D120 D121 D122 D123 13 13 13 11 11 36 36 36 37 37 43 43 44 44 11 11 12 12 29 29 10 10 10 12 12 12 29 29 29 10 10 10 11 11 11 29 29 29 9 9 14 14 9 9 13 13 9 9 9 31 31 31 32 32 32 1 1 10 10 3 3 10 10 14 14 19 19 14 14 17 17 12 12 33 33 34 34 15 15 20 20 15 15 18 18 4 4 15 15 5 5 17 17 19 19 24 24 19 19 22 22 20 20 21 21 6 6 6 16 16 16 7 7 21 21 22 22 38 38 8 8 25 25 1 1 1 1 1 2 2 2 3 3 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 11 11 11 13 13 11 11 11 14 14 24 24 27 27 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 28 2 9 30 10 18 1 9 30 10 15 21 28 25 28 13 14 13 14 13 14 1 2 30 1 2 30 1 2 30 16 31 32 16 31 32 16 31 32 1 18 1 18 3 15 3 15 23 33 34 23 33 34 23 33 34 17 35 17 35 17 19 17 19 18 20 18 20 4 21 4 21 6 26 6 26 6 26 13 35 13 35 5 22 5 22 22 24 22 24 21 25 21 25 20 25 20 25 7 28 7 28 27 38 27 38 39 40 41 39 40 41 27 42 27 42 8 28 8 28 24 42 24 42 112.756 -1.6724 -128.9544 2.374 -178.5955 42.1115 156.6662 -70.8337 -179.8242 0.5228 179.8889 -0.0968 -179.9595 0.0565 0.9283 179.9243 121.8833 -59.1207 -114.3376 64.6584 0.4343 -112.7373 118.616 -121.0869 125.7416 -2.9051 116.3075 3.136 -125.5107 169.5131 47.9464 -66.8497 -75.8248 162.6085 47.8123 46.0189 -75.5478 169.6561 -2.1441 178.826 178.717 -0.313 1.5946 -178.7385 -179.4795 0.1874 160.7575 -75.4197 40.1479 -78.3458 45.4769 161.0446 36.6633 160.486 -83.9463 -178.7824 1.2195 0.1448 -179.8533 179.7314 -0.1584 0.085 -179.8048 -0.2616 179.6976 179.6244 -0.4164 -0.3067 179.5926 179.8066 -0.2941 -26.1785 154.7941 -149.4423 31.5303 96.0258 -83.0016 0.1478 -179.8542 -179.8124 0.1856 -178.978 0.972 0.9832 -179.0668 -179.6792 0.4212 0.4232 -179.4764 179.1019 -0.859 -0.8485 179.1906 0.1629 -179.8778 -179.9346 0.0248 -0.1225 179.863 179.9742 -0.0403 179.9714 -0.0075 0.0111 -179.9678 -131.6573 107.7559 -10.8773 47.3767 -73.2102 168.1566 -179.9966 0.015 0.0187 -179.9698 179.9816 -0.0343 -0.0392 179.9449 -179.9977 -0.0094 0.0195 -179.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 15592 LenP2D= 48353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.38D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00176 0.00297 0.00406 0.00489 0.00800 0.01084 0.01376 0.01412 0.01500 0.01570 0.01636 0.01692 0.01728 0.01818 0.01955 0.01994 0.02023 0.02030 0.02066 0.02067 0.02078 0.02107 0.02129 0.02146 0.02220 0.02296 0.02718 0.03705 0.03869 0.03967 0.04138 0.04515 0.04677 0.04782 0.04838 0.05266 0.06197 0.06606 0.07097 0.07338 0.08284 0.09317 0.09624 0.11134 0.12061 0.12439 0.13229 0.14773 0.15732 0.15990 0.16000 0.16001 0.16006 0.16032 0.16069 0.16269 0.16450 0.19162 0.21079 0.21851 0.22049 0.22976 0.23493 0.23552 0.23601 0.24318 0.24832 0.24910 0.24987 0.25000 0.25002 0.25003 0.25008 0.25011 0.25110 0.26281 0.27484 0.27732 0.29426 0.29719 0.29914 0.30707 0.30966 0.31282 0.31592 0.32070 0.32267 0.32301 0.32453 0.32606 0.32794 0.33108 0.33427 0.33601 0.33819 0.34111 0.34295 0.34666 0.35653 0.36335 0.38097 0.39315 0.40056 0.41216 0.42125 0.43162 0.43472 0.43735 0.44240 0.45028 0.45915 0.46416 0.47094 0.47313 0.47903 0.48674 0.48930 0.50464 0.51759 0.53595 0.64829 0.75387 0.81337 0.94682 1.00569 RFO step: Lambda=-3.30878017D-08. 1 2 3 0.00105138 0.00000204 0.00000000 0.00000197 0.00000003 0.00000003 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 R43 R44 R45 R46 R47 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D118 D119 D120 D121 D122 D123 2.86568 2.64907 2.71301 1.87415 2.59205 1.98864 2.46049 2.40295 2.37983 2.62791 1.87486 2.63729 1.87041 2.86197 2.93643 2.93246 2.09009 2.65836 2.66231 2.09024 2.91175 2.08651 2.08885 2.65933 2.73190 2.70666 2.77652 2.89820 2.09458 2.10303 2.66705 2.81402 2.06372 2.78942 2.84606 2.71468 2.70590 2.65537 2.88059 2.67869 2.66569 2.06470 2.08898 2.09378 2.08080 2.66683 2.07733 1.86260 1.92030 1.84113 1.93267 1.95495 1.77901 1.97317 1.93378 1.98058 1.88315 1.90959 1.92570 2.26833 2.08904 1.91392 1.86568 1.81252 1.89347 1.95985 2.01318 1.95843 1.89029 1.92992 1.90617 1.91542 1.86072 1.95888 2.16905 2.15514 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0.00000 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00005 0.00008 -0.00002 -0.00007 0.00010 -0.00004 0.00007 -0.00003 0.00010 0.00006 0.00017 -0.00017 -0.00013 0.00000 0.00004 0.00001 0.00003 0.00004 -0.00011 -0.00001 -0.00005 0.00000 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00004 0.00011 -0.00011 0.00004 -0.00014 0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00019 -0.00024 0.00004 0.00014 0.00010 -0.00023 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00023 -0.00012 -0.00024 0.00013 0.00007 0.00093 0.00097 0.00073 -0.00008 0.00000 -0.00004 -0.00004 0.00005 0.00006 0.00003 0.00018 -0.00006 0.00009 0.00010 0.00025 0.00006 0.00000 0.00032 0.00017 0.00010 0.00042 0.00011 0.00004 0.00036 -0.00014 -0.00022 -0.00023 -0.00026 -0.00034 -0.00035 -0.00029 -0.00037 -0.00038 -0.00008 -0.00002 -0.00021 -0.00016 0.00004 -0.00003 0.00020 0.00013 -0.00113 -0.00095 -0.00089 -0.00106 -0.00089 -0.00083 -0.00111 -0.00094 -0.00088 0.00014 0.00014 0.00008 0.00008 -0.00012 -0.00010 -0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 0.00005 0.00000 0.00006 0.00001 -0.00080 -0.00055 -0.00101 -0.00076 -0.00102 -0.00077 0.00002 0.00002 0.00000 0.00000 0.00006 0.00004 0.00008 0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00006 -0.00007 -0.00004 -0.00006 0.00003 0.00004 0.00003 0.00004 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00288 -0.00300 -0.00259 -0.00312 -0.00325 -0.00284 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 2.86521 2.64916 2.71325 1.87415 2.59208 1.98857 2.46046 2.40295 2.37985 2.62791 1.87486 2.63729 1.87041 2.86200 2.93652 2.93246 2.09005 2.65836 2.66231 2.09023 2.91180 2.08651 2.08885 2.65929 2.73193 2.70664 2.77658 2.89823 2.09455 2.10305 2.66706 2.81402 2.06372 2.78944 2.84609 2.71466 2.70591 2.65537 2.88059 2.67869 2.66570 2.06470 2.08894 2.09380 2.08083 2.66684 2.07735 1.86266 1.92029 1.84112 1.93270 1.95497 1.77896 1.97313 1.93386 1.98056 1.88308 1.90969 1.92565 2.26840 2.08901 1.91403 1.86574 1.81269 1.89330 1.95972 2.01318 1.95846 1.89030 1.92995 1.90621 1.91532 1.86070 1.95883 2.16905 2.15518 2.08404 2.12515 2.07399 2.08202 2.07039 2.13078 1.98583 1.93730 1.93584 1.90584 1.85705 1.83423 2.12371 2.09032 2.06916 2.04244 2.14527 2.09547 2.07392 2.12861 2.08065 2.12206 2.10439 2.05674 2.08900 2.14935 2.04484 2.11887 2.03495 2.12936 2.12741 2.12481 2.03095 2.08353 2.09068 2.10897 2.08560 2.08786 2.10972 1.94535 1.90568 1.92778 1.86656 1.92295 1.89376 2.03784 2.14539 2.09996 2.09764 2.08586 2.09968 1.81458 -0.23460 -2.37083 0.14531 -3.01221 1.01730 3.04916 -0.98844 -3.14039 0.00375 3.13891 -0.00217 -3.13985 0.00159 -0.14800 3.01088 1.98423 -1.14008 -2.14800 1.01087 0.22691 -1.83585 2.23218 -1.90020 2.32021 0.10507 2.26405 0.20128 -2.01387 2.99202 0.88652 -1.14638 -1.27621 2.90147 0.86857 0.82776 -1.27774 2.97254 0.00621 -3.11960 3.13255 0.00674 -0.02162 3.11750 3.13863 -0.00543 2.96940 -1.15581 0.87648 -1.21751 0.94047 2.97276 0.81638 2.97435 -1.27654 -3.12730 0.01589 -0.00339 3.13980 3.14030 -0.00078 0.00123 -3.13984 0.00206 3.14080 -3.14006 -0.00133 -0.00288 3.13781 3.13924 -0.00325 -0.32982 2.81642 -2.50477 0.64147 1.80709 -1.32986 -0.00106 3.13899 -3.13983 0.00022 -3.13677 0.00494 0.00206 -3.13942 -3.13851 0.00496 0.00401 -3.13571 3.13753 -0.00507 -0.00418 3.13641 -0.00029 -3.14082 3.13954 -0.00100 -0.00044 3.14064 -3.14019 0.00088 -3.14010 0.00076 0.00048 3.14134 -2.42531 1.79960 -0.28150 0.71165 -1.34663 2.85546 3.14080 -0.00045 -0.00027 -3.14153 -3.14157 0.00017 0.00077 -3.14067 3.14148 -0.00045 -0.00028 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.008386 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096416e-07 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 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 12 12 12 13 14 15 15 16 16 16 17 17 18 19 20 21 21 22 23 24 25 25 26 26 26 27 28 11 13 11 36 14 37 19 20 23 24 43 27 44 10 11 12 29 13 14 30 16 31 32 18 15 17 19 23 33 34 18 20 35 21 22 22 24 25 26 28 27 38 39 40 41 28 42 1.5165 1.4018 1.4357 0.9918 1.3717 1.0523 1.302 1.2716 1.2594 1.3906 0.9921 1.3956 0.9898 1.5145 1.5539 1.5518 1.106 1.4067 1.4088 1.1061 1.5408 1.1041 1.1054 1.4073 1.4457 1.4323 1.4693 1.5337 1.1084 1.1129 1.4113 1.4891 1.0921 1.4761 1.5061 1.4365 1.4319 1.4052 1.5243 1.4175 1.4106 1.0926 1.1054 1.108 1.1011 1.4112 1.0993 -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 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 11 11 14 24 27 10 10 10 11 11 12 9 9 13 1 1 1 2 2 9 9 9 9 16 16 31 1 1 10 3 3 10 14 14 17 12 12 12 23 23 33 15 15 18 13 13 17 4 4 15 5 5 17 19 19 22 20 20 21 6 6 16 7 7 21 22 22 27 23 23 23 39 39 40 8 8 25 24 24 27 1 2 3 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 13 36 37 43 44 11 12 29 12 29 29 13 14 14 2 9 30 9 30 30 16 31 32 31 32 32 10 18 18 10 15 15 17 19 19 23 33 34 33 34 34 18 20 20 17 35 35 15 21 21 17 22 22 22 24 24 21 25 25 16 26 26 21 28 28 27 38 38 39 40 41 40 41 41 25 28 28 27 42 42 106.7189 110.0252 105.4891 110.7339 112.0102 101.9297 113.0545 110.7975 113.4789 107.8964 109.4116 110.3344 129.9656 119.6931 109.6598 106.8958 103.8496 108.4879 112.2909 115.3465 112.2097 108.3056 110.5763 109.2154 109.7456 106.6112 112.2354 124.2776 123.4803 119.4055 121.7628 118.8315 119.2897 118.6266 122.0837 113.7776 110.9926 110.9219 109.1943 106.4089 105.0909 121.6798 119.7654 118.5546 117.0245 122.9158 120.0596 118.826 121.959 119.215 121.5842 120.5718 117.8439 119.6898 123.1501 117.1601 121.4013 116.5948 122.0038 121.8897 121.7432 116.3666 119.3778 119.787 120.8352 119.4954 119.624 120.8806 111.4494 109.2009 110.4513 106.9384 110.1716 108.5176 116.7593 122.9208 120.3199 120.1856 119.5119 120.3026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 D119 D120 D121 D122 13 13 13 11 11 36 36 36 37 37 43 43 44 44 11 11 12 12 29 29 10 10 10 12 12 12 29 29 29 10 10 10 11 11 11 29 29 29 9 9 14 14 9 9 13 13 9 9 9 31 31 31 32 32 32 1 1 10 10 3 3 10 10 14 14 19 19 14 14 17 17 12 12 33 33 34 34 15 15 20 20 15 15 18 18 4 4 15 15 5 5 17 17 19 19 24 24 19 19 22 22 20 20 21 21 6 6 6 16 16 16 7 7 21 21 22 22 38 38 8 8 25 1 1 1 1 1 2 2 2 3 3 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 11 11 11 13 13 11 11 11 14 14 24 24 27 27 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 23 23 23 23 23 23 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 27 27 27 27 28 28 28 2 9 30 10 18 1 9 30 10 15 21 28 25 28 13 14 13 14 13 14 1 2 30 1 2 30 1 2 30 16 31 32 16 31 32 16 31 32 1 18 1 18 3 15 3 15 23 33 34 23 33 34 23 33 34 17 35 17 35 17 19 17 19 18 20 18 20 4 21 4 21 6 26 6 26 6 26 13 35 13 35 5 22 5 22 22 24 22 24 21 25 21 25 20 25 20 25 7 28 7 28 27 38 27 38 39 40 41 39 40 41 27 42 27 42 8 28 8 28 24 42 24 103.9809 -13.4346 -135.8251 8.3184 -172.5913 58.2338 174.6488 -56.6753 -179.9263 0.2149 179.8487 -0.1221 -179.9031 0.0872 -8.4813 172.5004 113.6912 -65.3271 -123.0773 57.9044 12.9975 -105.1866 127.8763 -108.8833 132.9327 5.9956 129.7143 11.5303 -115.4068 171.4382 50.8064 -65.6697 -73.1068 166.2615 49.7853 47.4435 -73.1883 170.3356 0.3602 -178.7385 179.4941 0.3953 -1.2413 178.6216 179.8184 -0.3187 170.1984 -66.1687 50.2699 -69.6972 53.9357 170.3742 46.8389 170.4718 -73.0896 -179.189 0.9022 -0.1986 179.8926 179.9326 -0.0385 0.073 -179.898 0.1202 179.9554 -179.9099 -0.0746 -0.1678 179.7838 179.862 -0.1864 -18.8512 161.4007 -143.4551 36.7968 103.5967 -76.1514 -0.0615 179.8501 -179.8987 0.0129 -179.7267 0.2806 0.1137 -179.879 -179.82 0.2877 0.23 -179.6623 179.7703 -0.2861 -0.2369 179.7067 -0.0179 -179.9584 179.8808 -0.0597 -0.0222 179.9483 -179.917 0.0535 -179.9152 0.0426 0.028 179.9858 -138.7951 103.2817 -15.9799 40.9534 -76.9699 163.7686 179.9537 -0.0264 -0.0167 -179.9968 -179.9979 0.0116 0.0449 -179.9457 179.993 -0.0271 -0.0171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306597 0.000000 4.656423 5.176731 0.000000 6.284085 7.285623 2.536952 0.000000 5.134373 7.111854 6.037092 5.390798 0.000000 5.663700 5.547813 5.657801 7.848948 9.601425 0.000000 8.380436 9.588274 5.009647 2.474377 5.965703 10.130293 0.000000 9.736287 11.514744 8.500468 6.376991 4.966233 13.089165 4.824091 0.000000 2.460486 2.388715 3.010391 5.320897 6.450869 4.225559 7.736901 10.297521 0.000000 2.313557 3.271045 2.343958 4.176879 5.048574 5.207934 6.480162 8.797358 1.503779 0.000000 1.491882 1.404650 4.442505 6.540334 6.452711 4.612831 8.851665 10.814416 1.557185 2.374144 0.000000 3.579792 3.545205 3.216306 5.616364 7.391337 2.817978 8.042929 10.957917 1.529075 2.533372 2.565882 0.000000 1.371917 3.182297 3.622713 4.967705 4.192240 5.923781 7.013010 8.520261 2.385678 1.405074 2.313131 3.520009 0.000000 3.611195 4.581343 1.340168 2.775199 4.824575 5.871371 5.116210 7.859490 2.647357 1.403025 3.766644 3.280280 2.415237 0.000000 4.144515 5.531375 2.435358 2.342521 3.632131 7.060067 4.236306 6.452856 3.900399 2.443630 4.731271 4.597952 2.777134 1.427499 0.000000 4.562429 3.780190 4.397285 6.894712 8.830471 2.396189 9.346579 12.444678 2.535331 3.878746 3.217597 1.530722 4.797725 4.662158 6.036907 0.000000 3.667249 5.435689 3.697331 3.628039 2.377269 7.573583 5.089953 6.153590 4.288417 2.806213 4.660879 5.180759 2.377609 2.449901 1.411798 6.631111 0.000000 2.446604 4.428068 4.195314 4.796587 2.791077 7.102915 6.457484 7.294384 3.736043 2.476386 3.672171 4.780284 1.404769 2.856029 2.455004 6.142173 1.389127 0.000000 5.611711 6.898142 2.871915 1.234273 4.156673 7.975849 2.769326 5.633526 5.135287 3.776374 6.127894 5.641922 4.245521 2.491386 1.468518 7.039134 2.519749 3.802993 0.000000 4.921085 6.787543 4.962832 4.180109 1.210786 8.951296 4.891399 4.819268 5.790837 4.312512 6.065895 6.657390 3.753106 3.834338 2.528458 8.124742 1.506362 2.476038 2.945981 0.000000 6.485095 7.987916 4.340075 2.362274 3.634247 9.257409 2.353413 4.163726 6.413811 4.970044 7.231945 6.987088 5.125592 3.824945 2.526493 8.425943 2.922286 4.310658 1.469939 2.538007 0.000000 6.230033 7.963231 5.179513 3.638705 2.372283 9.693433 3.636538 3.608835 6.695588 5.193235 7.227324 7.421707 4.956597 4.339851 2.912712 8.901240 2.579110 3.835609 2.516157 1.511341 1.413605 0.000000 5.636425 5.079104 5.388442 7.757635 9.802093 1.209823 10.132175 13.302951 3.855070 5.049264 4.380971 2.522282 5.907008 5.731846 7.047490 1.516677 7.652876 7.189476 7.964585 9.102250 9.328738 9.833647 0.000000 7.877903 9.305771 5.247377 2.843558 4.791708 10.276171 1.354270 3.670274 7.638339 6.246873 8.560665 8.102614 6.512136 4.998426 3.829426 9.502446 4.336920 5.725102 2.508046 3.817603 1.414667 2.420609 10.344566 0.000000 7.396361 9.199803 6.541777 4.803631 2.786023 10.986685 4.153394 2.340076 8.043622 6.539985 8.489438 8.777412 6.188068 5.722899 4.295559 10.265928 3.832725 4.954875 3.790693 2.480902 2.443295 1.383370 11.174535 2.800271 0.000000 6.980626 6.087023 6.433741 8.810630 11.220453 2.376534 11.171221 14.604961 5.078971 6.347959 5.628081 3.846614 7.278591 6.956765 8.321683 2.551829 9.017751 8.589978 9.151076 10.482694 10.559272 11.155691 1.502563 11.504011 12.511796 0.000000 8.632597 10.348286 7.146023 5.026504 4.201846 11.831382 3.651252 1.360076 9.027868 7.535871 9.629632 9.663272 7.365066 6.541656 5.151086 11.139031 4.987699 6.218898 4.276584 3.784959 2.806702 2.408629 12.007346 2.396249 1.417159 13.288093 0.000000 8.873326 10.426195 6.625312 4.253492 5.050434 11.538331 2.410632 2.419650 8.882750 7.443855 9.692341 9.396407 7.535125 6.272833 5.000325 10.826941 5.223394 6.571915 3.814983 4.336274 2.473870 2.825248 11.660778 1.410408 2.462457 12.855593 1.394435 0.000000 3.180357 2.359007 3.126461 5.489271 7.008164 4.813523 7.918111 10.693014 1.122268 2.159308 2.195228 2.188103 3.099751 3.025998 4.316670 2.691851 4.826569 4.376139 5.432810 6.307365 6.753588 7.128000 4.179855 7.914226 8.481598 5.156922 9.407695 9.189668 0.000000 2.062587 2.086458 5.168777 7.291917 7.059052 4.053878 9.595521 11.491985 2.303086 3.194046 1.102307 2.714252 3.059694 4.549542 5.500628 3.144589 5.381342 4.335500 6.888116 6.742124 7.973681 7.934141 3.994287 9.301051 9.169450 5.270871 10.328224 10.417577 3.045765 0.000000 4.310780 4.440646 2.484133 4.843485 7.405083 3.198643 7.251991 10.522154 2.161255 2.687926 3.498309 1.113427 3.912398 2.924381 4.253955 2.177694 5.101141 5.003077 5.061625 6.531853 6.461422 7.082276 2.930930 7.453875 8.445338 4.101623 9.198109 8.791991 2.616292 3.772993 0.000000 3.515569 3.968868 3.797908 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368.2091999999997 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413641 0.000000 4.730396 5.114816 0.000000 6.352946 7.181365 2.490924 0.000000 5.210242 7.144502 6.124591 5.525234 0.000000 5.790459 5.998988 5.733760 7.801141 9.601693 0.000000 8.586510 9.634547 5.152339 2.661727 6.113923 10.213276 0.000000 9.837836 11.505176 8.599139 6.551671 4.989002 13.071532 4.894590 0.000000 2.466553 2.427043 3.055392 5.327537 6.509892 4.368596 7.913326 10.384892 0.000000 2.331632 3.240251 2.400800 4.200608 5.095543 5.307206 6.654329 8.874232 1.514487 0.000000 1.516451 1.435663 4.484216 6.560131 6.527701 4.930963 9.031702 10.907507 1.553890 2.383522 0.000000 3.506434 3.663731 3.368509 5.680135 7.379746 2.869046 8.268089 11.027470 1.551792 2.557814 2.596926 0.000000 1.401826 3.206321 3.683106 5.018657 4.238147 6.009549 7.190057 8.591288 2.398599 1.406741 2.342612 3.479901 0.000000 3.647068 4.504321 1.371653 2.792616 4.893736 5.910401 5.289792 7.956156 2.649434 1.408833 3.774053 3.328798 2.434580 0.000000 4.198848 5.472678 2.461509 2.387219 3.691588 7.066716 4.387747 6.528061 3.920378 2.457454 4.761892 4.626860 2.803177 1.445660 0.000000 4.504503 3.947804 4.533610 6.957551 8.847600 2.445154 9.583733 12.538151 2.567067 3.917462 3.235019 1.540831 4.785537 4.716463 6.083621 0.000000 3.726833 5.420015 3.749946 3.702656 2.412031 7.587755 5.237030 6.200921 4.320486 2.825809 4.708300 5.176638 2.403565 2.483429 1.432301 6.653859 0.000000 2.483461 4.438110 4.252792 4.870444 2.834049 7.137183 6.626818 7.357952 3.750710 2.478596 3.705578 4.731728 1.407256 2.881373 2.483264 6.122748 1.411340 0.000000 5.666317 6.813485 2.874284 1.302037 4.223848 7.950247 2.921377 5.729918 5.152627 3.791175 6.153484 5.690169 4.272267 2.506786 1.469272 7.101313 2.538863 3.835116 0.000000 4.974762 6.762424 4.988169 4.253661 1.271586 8.916210 5.001517 4.864271 5.806664 4.314922 6.104514 6.625605 3.767412 3.848114 2.527188 8.120575 1.489117 2.493695 2.952375 0.000000 6.562394 7.926752 4.349855 2.430796 3.715441 9.217022 2.436775 4.255405 6.445970 4.997959 7.280046 7.026448 5.169821 3.853257 2.540619 8.482768 2.951465 4.362646 1.476098 2.566412 0.000000 6.278753 7.901801 5.190292 3.716308 2.415221 9.634662 3.724502 3.681601 6.706498 5.194214 7.255916 7.410611 4.968552 4.350391 2.904968 8.913550 2.565290 3.851309 2.518553 1.506072 1.436549 0.000000 5.665670 5.373022 5.520619 7.801676 9.834296 1.259353 10.339114 13.383664 3.942932 5.131814 4.539179 2.575235 5.952736 5.802702 7.103467 1.533662 7.695881 7.211571 8.019965 9.109752 9.375179 9.845001 0.000000 7.977984 9.258544 5.292172 2.949803 4.863055 10.255585 1.390631 3.748726 7.704539 6.308203 8.635391 8.192518 6.580629 5.063144 3.874845 9.609329 4.382455 5.793232 2.557501 3.849160 1.431901 2.447849 10.431986 0.000000 7.448802 9.149694 6.576789 4.912285 2.786582 10.928477 4.226667 2.389620 8.069537 6.555296 8.528810 8.775113 6.205955 5.754477 4.308833 10.287874 3.825422 4.970430 3.821270 2.477406 2.485507 1.405159 11.192910 2.836080 0.000000 6.978770 6.298662 6.634837 8.945855 11.293334 2.435062 11.487089 14.772940 5.161175 6.452697 5.712588 3.939989 7.330285 7.081814 8.440005 2.598510 9.106653 8.632234 9.290245 10.541492 10.689101 11.237489 1.524341 11.690117 12.603141 0.000000 8.699029 10.298607 7.207916 5.168150 4.197177 11.788887 3.718839 1.395594 9.078785 7.576330 9.685291 9.705425 7.400225 6.600889 5.187462 11.204778 4.996673 6.246348 4.336466 3.784544 2.861036 2.432315 12.061750 2.452039 1.410621 13.431171 0.000000 8.932572 10.350167 6.663726 4.364798 5.053486 11.487143 2.429336 2.465768 8.922827 7.474334 9.735422 9.451783 7.562617 6.315689 5.017008 10.904099 5.222024 6.592461 3.848661 4.319613 2.477983 2.814886 11.720567 1.417501 2.447722 13.016987 1.411227 0.000000 3.258015 2.381444 3.072063 5.434979 7.134449 4.887232 8.054217 10.807105 1.106028 2.169444 2.166596 2.184537 3.168400 2.992769 4.333618 2.714655 4.896066 4.453709 5.427822 6.367897 6.779449 7.162103 4.211463 7.964303 8.539143 5.186633 9.478521 9.229366 0.000000 2.079937 2.118795 5.254461 7.380865 7.209619 4.396650 9.859650 11.681471 2.260450 3.239066 1.106109 2.682272 3.129878 4.610910 5.602222 3.016621 5.501952 4.430342 6.990710 6.862867 8.108118 8.051327 4.080402 9.464689 9.300752 5.235265 10.478103 10.554164 2.934942 0.000000 4.254597 4.512239 2.680758 4.932001 7.408734 3.076724 7.502798 10.617240 2.168747 2.720830 3.517295 1.104133 3.883677 2.994701 4.299617 2.170973 5.109790 4.967802 5.133475 6.511885 6.518157 7.087674 2.899092 7.567192 8.462979 4.175305 9.266488 8.875616 2.586508 3.750127 0.000000 3.363054 4.091465 3.988060 6.052075 7.149229 2.570087 8.517898 10.935656 2.199000 2.870973 2.783527 1.105370 3.442805 3.704587 4.791742 2.178722 5.133412 4.583880 5.909057 6.505176 7.127862 7.372111 2.732895 8.329362 8.678446 4.239245 9.662519 9.511521 3.100603 2.586895 1.771654 0.000000 5.102568 4.145690 4.425866 6.892008 9.299429 3.257065 9.536550 12.785838 2.882101 4.223509 3.746330 2.196905 5.263548 4.851741 6.285326 1.108404 7.009350 6.597838 7.188253 8.488438 8.626181 9.180041 2.167592 9.681154 10.578123 2.702284 11.423743 11.024089 2.591393 3.755069 2.486688 3.101478 0.000000 4.249289 3.401220 5.278674 7.714565 9.033679 3.022677 10.349170 13.028849 2.758642 4.225303 2.866486 2.199388 4.841870 5.258714 6.581248 1.112875 6.963859 6.229058 7.730576 8.429696 9.068441 9.363811 2.134223 10.272735 10.717114 2.946646 11.723815 11.527481 2.898777 2.424760 3.098740 2.622527 1.763333 0.000000 2.800694 4.885901 5.344864 5.835634 2.509451 7.837611 7.362631 7.408496 4.595848 3.475438 4.234677 5.573825 2.200734 3.973422 3.468484 6.905072 2.174527 1.092072 4.711568 2.694686 4.989571 4.190260 7.961332 6.389176 5.076985 9.391175 6.444200 7.003635 5.323727 4.839390 5.917238 5.307407 7.451249 6.888577 0.000000 2.594196 0.991760 6.020951 7.986945 7.330266 6.597769 10.364418 11.891689 3.304293 3.989799 2.004957 4.461732 3.644583 5.294402 6.126159 4.690208 5.869334 4.737745 7.512100 7.114172 8.526851 8.355769 6.023057 9.892276 9.532025 6.920120 10.745684 10.909746 3.368889 2.384356 5.378495 4.728752 4.975148 3.990408 4.973538 0.000000 5.556053 6.076140 1.052343 1.524235 6.073658 6.544402 4.159401 7.927180 4.082492 3.243508 5.464185 4.354424 4.373415 1.939026 2.423251 5.525595 3.847711 4.659904 2.252939 4.849376 3.688283 4.743835 6.413967 4.441080 6.072721 7.501923 6.532144 5.844937 4.094177 6.251496 3.574654 4.888215 5.390210 6.311690 5.730858 6.959245 0.000000 7.511928 9.327121 7.299299 5.856126 2.423305 11.355654 5.319222 2.617985 8.450903 6.951128 8.723409 9.213077 6.386874 6.336332 4.911518 10.727225 4.130606 5.044832 4.682943 2.649374 3.467810 2.164720 11.646298 3.928611 1.092593 13.090787 2.183046 3.442503 8.980481 9.452958 9.013543 9.037307 11.087351 11.066243 4.913029 9.602238 6.904028 0.000000 6.969157 5.960165 7.042620 9.452092 11.582370 3.252327 12.054945 15.258292 5.245628 6.662009 5.595561 4.271776 7.470111 7.422064 8.813936 2.760758 9.413857 8.831949 9.749153 10.879276 11.161027 11.656078 2.185865 12.216301 13.032778 1.105440 13.915267 13.544925 5.147039 5.091997 4.690888 4.658195 2.730427 2.732751 9.546925 6.507139 7.970424 13.481862 0.000000 7.490365 6.727553 6.431489 8.677181 11.557225 3.043983 11.176071 14.756825 5.420418 6.640740 6.206739 4.228985 7.676097 7.081680 8.460488 2.989790 9.279258 8.952595 9.169510 10.708912 10.599717 11.277962 2.159204 11.505548 12.656290 1.107980 13.392222 12.868408 5.294117 5.898754 4.211144 4.707643 2.729744 3.568056 9.795687 7.446468 7.221321 13.224559 1.778566 0.000000 7.710846 7.198510 7.502860 9.731521 11.975555 2.588489 12.212261 15.442138 6.056719 7.294638 6.527069 4.740813 8.101438 7.920904 9.228640 3.519106 9.855659 9.365211 10.064415 11.256554 11.428448 11.955295 2.170025 12.413022 13.295515 1.101110 14.119649 13.717176 6.189908 5.931924 4.958821 4.837807 3.771849 3.798801 10.080931 7.756256 8.334169 13.765217 1.809395 1.793043 0.000000 9.992518 11.352032 7.450743 5.038775 6.126928 12.309018 2.661632 2.733424 9.870782 8.452079 10.748103 10.347057 8.612960 7.236388 5.999959 11.772206 6.296663 7.677210 4.734390 5.418765 3.468610 3.914161 12.547667 2.180113 3.444789 13.804683 2.182995 1.099276 10.134145 11.569993 9.705949 10.433607 11.847321 12.442526 8.102570 11.938627 6.557789 4.354115 14.364074 13.596458 14.494656 0.000000 9.566495 10.616083 6.099725 3.617216 6.836321 11.097834 0.992135 4.842148 8.898691 7.646424 10.023747 9.226165 8.167967 6.280060 5.368421 10.525324 6.159790 7.560998 3.905981 5.796879 3.272323 4.421242 11.243284 1.973597 4.665556 12.365360 3.869859 2.464670 9.022839 10.849964 8.433003 9.470338 10.458066 11.311568 8.253957 11.343663 5.086592 5.741957 12.956212 12.017771 13.073242 2.260283 0.000000 10.662819 12.268473 9.079101 6.879682 5.931417 13.659778 4.893282 0.989779 11.062357 9.563093 11.672966 11.658336 9.380241 8.556562 7.159212 13.155583 6.977493 8.195393 6.210016 5.709917 4.744629 4.417738 13.971937 3.954421 3.241625 15.331055 1.990657 2.547536 11.443226 12.460318 11.177041 11.601695 13.358704 13.699463 8.311206 12.697793 8.326193 3.593277 15.847769 15.257445 15.997841 2.390185 4.640493 0.000000 0.3682149 0.0784879 0.0692579 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= 288 288 289 290 290 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 15495 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1371.32453506886 -1371.49236016963 -0.167825100762 -1371.65627208662 -0.163911916996 -1370.65719714449 0.999074942130 -1371.74151932090 -1.084322176406 -1371.82698714701 -0.085467826115 -1371.83400050859 -0.007013361577 -1371.83485485430 -0.000854345710 -1371.83490272390 -0.000047869602 -1371.83492069700 -0.000017973097 -1371.83492535252 -0.000004655518 -1371.83492967680 -0.000004324287 -1371.83500259765 -0.000072920845 -1371.83501481674 -0.000012219090 -1371.83501455115 0.000000265588 -1371.83501484761 -0.000000296454 -1371.83501485100 -0.000000003390 -1371.83501485112 -0.000000000126 -1371.83501485127 -0.000000000151 -1371.83501485132 -0.000000000046 -1371.83501485 20 1.367095911591e+03 -8.253305082485e+03 2.993131497756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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. 1.10865316e+00 1.36249804e+00 -8.86970826e-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 39 40 41 42 43 44 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003336292 -0.012488568 0.012477978 -0.014833592 -0.002932583 -0.025037298 -0.000786181 0.046466030 -0.012122512 -0.029785604 0.073866920 -0.021247979 0.021716963 -0.078115363 0.019755510 0.019024084 -0.009219650 0.072733453 0.005253079 0.035045625 -0.007393738 0.032355469 -0.003485218 0.004984966 -0.001215079 0.002068263 0.000410951 0.006599198 -0.009205770 0.000437241 0.004285751 -0.001416556 -0.005698816 0.006351272 0.009801849 0.007599032 0.013142743 0.007861889 0.000365590 0.001015778 -0.012508028 0.003186052 0.002807205 0.003373460 -0.000157971 0.006245939 -0.001498126 -0.006646429 0.020320523 -0.002673573 0.002674118 -0.012347136 -0.010865839 0.000875359 0.015148290 -0.062872995 0.016787517 -0.021592104 0.072404438 -0.018184642 -0.000721295 0.000606209 -0.000208692 -0.015428687 -0.007229038 -0.000418792 -0.019723848 0.007704312 -0.063433707 0.004635228 -0.006883583 0.002135866 0.013726149 -0.000414714 0.001841428 -0.015812454 0.008722803 0.004691155 -0.012414933 -0.010818494 0.000911388 -0.012447525 -0.003185996 -0.000877407 -0.000569751 -0.003861543 0.009174976 -0.001844999 0.006163470 0.003414088 -0.003900352 -0.003982500 -0.001544175 -0.001627087 -0.001458778 -0.004245402 -0.002132206 0.000321070 0.001264700 -0.001046751 -0.000509204 0.001687989 0.002265445 0.000182588 0.000307410 -0.001470598 -0.005019057 0.002447420 -0.007028620 -0.024286605 0.004829865 -0.001172170 0.001367485 -0.000468356 -0.000366528 -0.003791364 -0.006321934 0.003566467 0.003302738 -0.004115550 0.000618025 -0.000549372 0.002784385 0.007270282 0.007271296 -0.000729843 -0.002396750 -0.003595178 0.000524956 -0.002347346 -0.003662750 0.000549850 0.078115363 0.018351073 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1371.86515700636 -1371.86517366330 -0.000016656943 -1371.86517333446 0.000000328842 -1371.86517377254 -0.000000438082 -1371.86517379365 -0.000000021106 -1371.86517381059 -0.000000016941 -1371.86517381098 -0.000000000389 -1371.86517381102 -0.000000000040 -1371.86517381102 -0.000000000001 -1371.86517381 9 1.365662695646e+03 -8.193063025688e+03 2.963686796073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824146 -18.818810 -18.807592 -18.791243 -18.779188 -18.765038 -18.762339 -18.759182 -10.021325 -10.008249 -10.005015 -10.002540 -10.000313 -9.996018 -9.987348 -9.980750 -9.946778 -9.943426 -9.942970 -9.938230 -9.931354 -9.930746 -9.926818 -9.924610 -9.920369 -9.915010 -9.904466 -9.904443 -1.004998 -1.004812 -1.002606 -0.979237 -0.956660 -0.954850 -0.949621 -0.942934 -0.813633 -0.798039 -0.760769 -0.737480 -0.713793 -0.711176 -0.697006 -0.687395 -0.664305 -0.632926 -0.620459 -0.598843 -0.595619 -0.578633 -0.549490 -0.544393 -0.532630 -0.514333 -0.505783 -0.494045 -0.482155 -0.474537 -0.467510 -0.457310 -0.454062 -0.432844 -0.428859 -0.420643 -0.414823 -0.412954 -0.407566 -0.400584 -0.389611 -0.387520 -0.383582 -0.378378 -0.374850 -0.370674 -0.366929 -0.363951 -0.359676 -0.355383 -0.351576 -0.348598 -0.344670 -0.335581 -0.329531 -0.323655 -0.321859 -0.320252 -0.311245 -0.305957 -0.302951 -0.291804 -0.290228 -0.276068 -0.261804 -0.242431 -0.224378 -0.222119 -0.215063 -0.212910 -0.208312 -0.203658 -0.137852 -0.086600 -0.066847 -0.057250 -0.039052 0.000045 0.006032 0.008080 0.015509 0.029255 0.042409 0.060512 0.074945 0.077220 0.085824 0.089250 0.103341 0.113857 0.119862 0.124798 0.129289 0.132816 0.136815 0.140174 0.145693 0.147813 0.149978 0.152414 0.157944 0.160202 0.161531 0.174396 0.181763 0.185335 0.191229 0.202695 0.206716 0.211742 0.219547 0.226877 0.231177 0.236692 0.237053 0.241979 0.244627 0.246811 0.252932 0.258260 0.261517 0.264956 0.271943 0.277792 0.282779 0.288763 0.291600 0.295341 0.300799 0.304687 0.312492 0.318210 0.324211 0.327538 0.333560 0.336371 0.340568 0.344927 0.351571 0.353734 0.356281 0.358172 0.358880 0.372492 0.374874 0.380384 0.386578 0.389212 0.393926 0.399673 0.408852 0.412638 0.419440 0.422650 0.423649 0.431089 0.438964 0.447370 0.458411 0.465234 0.468021 0.472742 0.481683 0.493102 0.504258 0.507942 0.512671 0.514684 0.518783 0.525263 0.534920 0.548126 0.555904 0.565843 0.580629 0.583448 0.593926 0.599919 0.607933 0.616622 0.626089 0.640833 0.642747 0.659080 0.665745 0.668706 0.680669 0.699173 0.713864 0.715863 0.720998 0.749507 0.757229 0.772176 0.781733 0.785471 0.794514 0.803061 0.822252 0.826500 0.827014 0.834229 0.839159 0.843731 0.863599 0.865557 0.870750 0.883376 0.897028 0.901195 0.912826 0.920010 0.940890 0.943581 0.960376 0.975866 0.979200 0.997544 1.001012 1.017638 1.036643 1.051307 1.052200 1.058084 1.073289 1.086059 1.092399 1.097835 1.103333 1.117851 1.128983 1.133872 1.153213 1.171001 1.181809 1.184298 1.194437 1.206078 1.218365 1.250499 1.264927 1.275249 1.297036 1.325647 1.370017 1.408306 1.431279 1.460879 1.623989 1.645854 1.677857 1.689105 1.722243 1.730485 1.778889 1.842928 22.242974 22.415243 22.432839 22.480771 22.493388 22.534352 22.569214 22.574123 22.600027 22.608787 22.613984 22.653705 22.676296 22.680397 22.699337 22.716253 22.735547 22.743512 22.771313 22.803849 41.477896 41.479848 41.503761 41.520119 41.530744 41.547769 41.564774 41.566937 29.116575 29.116170 29.115682 29.117403 29.115695 29.116777 29.116968 29.117237 15.960739 15.955834 15.956391 15.954714 15.953995 15.957550 15.954265 15.953213 15.952450 15.952887 15.952158 15.952149 15.951335 15.955775 15.950760 15.952151 15.952683 15.955736 15.957030 15.954777 2.383343 2.557095 2.586903 2.438778 2.598003 2.640084 2.671439 2.694013 1.641726 1.644257 1.557234 1.661508 1.605018 1.799359 1.799841 1.684663 1.561900 1.742415 1.746274 1.720198 1.630931 1.716057 1.690448 1.560817 1.719498 1.677279 1.807518 1.468036 1.438727 1.630297 1.506116 1.870683 1.580248 1.584778 1.191342 1.533488 1.270715 1.453784 1.376023 1.376236 1.383546 1.569145 1.391336 1.922292 1.747170 1.639300 1.551498 1.746319 1.981528 1.844920 1.751975 1.738361 1.893216 1.901112 1.564792 2.026848 1.844667 1.931427 1.818111 1.873208 1.862254 1.701574 1.735069 1.879445 2.319036 1.723781 1.808553 2.461421 1.824209 2.494670 1.759953 2.304440 1.909390 1.867844 2.016996 1.624564 1.828244 1.427822 1.993513 1.921086 1.547796 1.505424 2.288469 1.991959 1.163668 1.696925 2.075010 1.562075 1.675677 1.303403 1.609433 1.717879 1.390107 1.908740 1.580291 1.686147 1.483593 1.971386 1.949397 1.276597 1.868604 1.547076 2.049192 1.750291 1.963822 1.941061 1.382589 1.643666 1.719003 1.973959 1.654917 1.573511 1.445246 1.664068 1.406867 1.331273 1.317406 1.705906 1.903742 1.672075 1.718528 1.470894 2.479168 1.743773 1.556887 1.926957 1.879071 1.525471 1.631590 2.055019 1.793535 1.543581 1.620673 1.702170 1.728967 1.889958 1.474411 1.708221 2.109796 1.962486 1.631385 1.731522 1.998745 2.263383 1.653196 1.837443 1.749493 2.235463 2.238894 1.861665 2.379261 2.042137 2.342079 1.968698 2.465660 1.620945 2.380034 1.794307 2.180949 2.036364 2.506969 2.107811 2.399922 2.600502 2.031810 2.422919 1.976380 2.143921 2.160291 2.237449 2.150297 2.196583 2.724255 2.826290 1.894547 1.992613 2.465328 2.100302 2.541494 2.570954 2.964396 2.791755 2.629061 2.568120 2.452989 2.575117 2.427468 2.287858 2.448694 2.590452 2.646790 2.638788 2.551651 2.635447 2.494169 2.495048 2.576530 2.578452 2.495746 2.635586 2.694968 2.471756 3.112193 2.447935 2.609765 2.760346 2.860551 2.518545 2.682879 2.698755 2.666141 2.739726 2.956633 2.592154 2.774793 2.825608 2.717666 2.770759 2.930226 2.770498 2.825087 2.710634 2.767326 2.684774 2.709780 2.752669 2.822591 2.809528 2.824510 2.805214 2.936549 2.935087 2.858153 3.003383 2.963677 3.094992 2.749454 3.105651 3.075116 3.118645 2.791328 2.901581 2.975627 3.288083 2.899994 2.945261 3.072319 2.972220 5.085617 5.159230 5.056887 5.044718 5.189410 5.196347 5.142396 5.220557 57.412519 57.409155 57.412325 57.410190 57.402438 57.408838 57.412270 57.410135 57.410835 57.390286 57.408196 57.402341 57.390513 57.391773 57.394774 57.397854 57.396818 57.398138 57.382239 57.384497 105.848984 105.846700 105.844866 105.846441 105.844539 105.845831 105.840231 105.842724 1.365662695646D+03 PT13015.100S 2017-10-15T18:49:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.246971 -0.413627 -0.411050 -0.261344 -0.143261 -0.175892 -0.368804 -0.402788 -0.126892 0.037990 -0.161457 -0.467763 0.270887 0.001816 0.041454 -0.525975 0.329221 -0.613696 0.035985 -0.268362 0.080012 0.355617 0.224555 0.232991 -0.582634 -0.803554 0.369348 -0.642031 0.282245 0.242316 0.267512 0.253904 0.240011 0.257011 0.306061 0.366754 0.405946 0.312980 0.241090 0.244363 0.254147 0.235959 0.362274 0.363650 0.00000 -18.76504 -18.76234 -18.75918 -10.02132 -10.00825 -10.00502 -10.00254 -10.00031 -9.99602 -9.98735 -9.98075 -9.94678 -9.94343 -9.94297 -9.93823 -9.93135 -9.93075 -9.92682 -9.92461 -9.92037 -9.91501 -9.90447 -9.90444 -1.00500 -1.00481 -1.00261 -0.97924 -0.95666 -0.95485 -0.94962 -0.94293 -0.81363 -0.79804 -0.76077 -0.73748 -0.71379 -0.71118 -0.69701 -0.68740 -0.66430 -0.63293 -0.62046 -0.59884 -0.59562 -0.57863 -0.54949 -0.54439 -0.53263 -0.51433 -0.50578 -0.49405 -0.48216 -0.47454 -0.46751 -0.45731 -0.45406 -0.43284 -0.42886 -0.42064 -0.41482 -0.41295 -0.40757 -0.40058 -0.38961 -0.38752 -0.38358 -0.37838 -0.37485 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6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85921 0.95464 0.90431 0.97256 1.17370 1.25736 0.17793 0.37265 0.43678 1.13236 0.85943 0.94890 0.90177 1.31643 1.04654 1.08065 0.49716 0.27674 0.34516 1.13230 0.85942 0.94677 0.90096 1.21772 1.01861 1.21768 0.38937 0.23492 0.47464 1.13248 0.85922 0.96274 0.90049 1.27625 1.07401 1.02971 0.41804 0.26442 0.38436 1.13254 0.85914 0.97676 0.86938 1.32209 1.06867 0.96983 0.41030 0.23987 0.33815 1.13256 0.85915 0.97853 0.86712 1.23728 1.04777 1.07799 0.40444 0.37731 0.22700 1.13235 0.85934 0.95696 0.89745 1.15929 1.00984 1.27471 0.34963 0.24186 0.48969 1.13231 0.85942 0.95111 0.89686 0.98674 1.17491 1.29197 0.21926 0.38737 0.50957 1.17426 0.81396 0.72247 0.62747 0.85979 0.85303 0.93560 -0.02192 0.00974 0.16689 1.17426 0.81379 0.74619 0.44115 0.90162 0.90445 0.82584 -0.06574 -0.05590 0.22966 1.17465 0.81388 0.76485 0.58801 0.81659 0.85875 0.77743 0.17435 0.11282 0.09043 1.17426 0.81419 0.72228 0.65173 0.85293 0.91461 0.90142 0.06702 0.21204 0.13781 1.17444 0.81370 0.77409 0.34557 0.86613 0.86250 0.81143 -0.08457 -0.01161 0.16740 1.17442 0.81368 0.76752 0.38358 0.93960 0.81405 0.78199 0.12177 0.06381 0.16816 1.17420 0.81378 0.73494 0.50554 0.89535 0.90367 0.85049 -0.03168 -0.10677 0.23062 1.17426 0.81415 0.72527 0.65019 0.87849 0.90566 0.89675 0.10881 0.18779 0.16264 1.17434 0.81369 0.74924 0.50320 0.90761 0.90891 0.79334 -0.08764 -0.29502 0.17057 1.17428 0.81398 0.74450 0.59805 0.89573 0.95163 0.79631 0.18468 0.22403 0.21783 1.17453 0.81363 0.77924 0.37546 0.92930 0.84479 0.72308 0.05894 0.11499 0.16724 1.17455 0.81358 0.78336 0.40666 0.92937 0.85427 0.70423 0.33168 0.10347 0.17862 1.17424 0.81377 0.74060 0.50114 0.89529 0.89803 0.84475 -0.06688 -0.17426 0.19885 1.17437 0.81368 0.75128 0.50645 0.92115 0.89668 0.77959 -0.06146 -0.29311 0.17532 1.17472 0.81390 0.79531 0.35308 0.85804 0.71175 0.85308 0.04738 0.13735 0.03220 1.17446 0.81379 0.77374 0.35290 0.94892 0.78627 0.78580 -0.01309 -0.00356 0.16733 1.17428 0.81395 0.74677 0.59691 0.90245 0.94762 0.79330 0.17975 0.20238 0.21415 1.17421 0.81428 0.72790 0.71485 0.88341 0.91194 0.94003 0.16611 0.19945 0.24090 1.17447 0.81393 0.77774 0.31571 0.79237 0.93804 0.79502 -0.01624 -0.10564 0.16414 1.17423 0.81410 0.73403 0.56730 0.90427 0.90395 0.85652 0.16623 0.19251 0.29012 0.50676 0.21470 0.51692 0.25372 0.51033 0.22498 0.50930 0.24040 0.50890 0.24997 0.50688 0.25348 0.50503 0.18589 0.48203 0.15133 0.43178 0.18039 0.50317 0.17633 0.50640 0.26022 0.50155 0.25533 0.50535 0.23755 0.51058 0.26872 0.48402 0.15487 0.48293 0.15374 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 39 40 41 42 43 44 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241557 -0.405146 -0.392393 -0.301727 -0.186733 -0.209148 -0.371124 -0.409512 -0.141303 0.084677 -0.171767 -0.448274 0.280907 -0.028576 0.029853 -0.504020 0.361754 -0.601008 0.018802 -0.279812 0.174462 0.336049 0.223191 0.213430 -0.571563 -0.773075 0.350443 -0.603259 0.278539 0.229355 0.264687 0.250295 0.241128 0.239638 0.309081 0.366644 0.387829 0.320494 0.233381 0.243128 0.257093 0.220700 0.361113 0.363325 0.00000 7.50651204e-01 8.74499868e-01 -9.00598278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9080 2.2228 -2.2891 3.7176 -89.1989 -159.5956 -175.8917 34.2019 10.3470 1.3019 52.3632 -18.0335 -34.3297 34.2019 10.3470 1.3019 217.1160 23.5189 -24.6112 1.1636 177.3027 -92.0636 66.0641 -9.1170 -28.1827 22.8861 -11329.9745 -2601.5314 -829.1671 1157.9198 407.7902 362.0335 68.9988 165.8320 -47.4896 -2548.6515 -3121.7311 -608.5140 -70.0427 67.1375 70.7495 0 -1371.8651738 7.794E-9 1.733E-5 38.9307561,-13.4074914,-25.5232648,25.4282427,7.6927584,0.9679488 C01 [X(C20H16O8)] 0.7506512 0.8744999 -0.9005983 @ -0.000036541 -0.000003050 -0.000006652 -0.000004728 -0.000021087 -0.000054438 0.000002520 0.000020866 -0.000008880 0.000007583 -0.000004221 -0.000001949 -0.000004062 0.000021573 -0.000005367 0.000006271 -0.000013773 0.000040325 0.000003722 -0.000002801 0.000000833 0.000001223 -0.000002020 0.000000028 -0.000017452 0.000007998 -0.000039254 0.000029320 0.000019254 -0.000007197 0.000036470 0.000001499 0.000083920 0.000012243 0.000005991 0.000011132 0.000021134 0.000011727 -0.000000908 -0.000028866 -0.000008660 0.000001678 0.000022520 -0.000037736 0.000014150 -0.000018792 0.000011197 -0.000037186 0.000003736 0.000036474 -0.000004421 -0.000007329 -0.000004877 0.000005810 -0.000001955 0.000028893 -0.000009151 0.000002784 -0.000042936 0.000004910 0.000009041 -0.000020867 0.000009319 -0.000006986 0.000028275 -0.000008069 0.000004835 0.000046140 -0.000037785 -0.000001947 0.000011313 -0.000003880 -0.000018414 -0.000000895 -0.000001044 -0.000014003 -0.000034862 -0.000013764 0.000009087 0.000007122 -0.000000847 -0.000002561 -0.000009478 0.000002303 -0.000000630 -0.000018281 0.000007139 -0.000001004 -0.000004661 -0.000007772 -0.000000651 -0.000004473 0.000007109 -0.000002128 -0.000006568 0.000001349 -0.000003200 -0.000008834 0.000013133 0.000007401 -0.000015440 0.000017774 -0.000004169 -0.000002489 -0.000003285 -0.000007659 0.000003301 0.000004349 -0.000009996 -0.000016487 0.000011015 0.000008510 0.000002504 -0.000000902 0.000004228 0.000000581 0.000000389 0.000009670 0.000005750 0.000017827 -0.000005922 0.000002279 0.000002338 0.000000191 0.000007902 -0.000002439 -0.000003135 0.000000435 -0.000000982 -0.000000359 0.000003422 -0.000000658 368.2091999999997 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000183380 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27574.inp" -scrdir="/scratch/" chk=000183380-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 000183380 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000090 0.000019 0.015573 0.002984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255350e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2491.8483689834 312 736 312 100 100 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 44 44 44 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 0 0 0 0 0 0 368.2091999999997 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9.451783 7.562617 6.315689 5.017008 10.904099 5.222023 6.592461 3.848661 4.319612 2.477983 2.814886 11.720567 1.417501 2.447721 13.016987 1.411228 0.000000 3.258016 2.381444 3.072063 5.434979 7.134450 4.887232 8.054217 10.807105 1.106028 2.169444 2.166596 2.184537 3.168400 2.992769 4.333618 2.714654 4.896067 4.453711 5.427822 6.367898 6.779450 7.162103 4.211463 7.964303 8.539143 5.186634 9.478522 9.229366 0.000000 2.079937 2.118795 5.254461 7.380865 7.209619 4.396650 9.859650 11.681471 2.260451 3.239065 1.106109 2.682272 3.129877 4.610909 5.602223 3.016621 5.501953 4.430342 6.990710 6.862867 8.108118 8.051327 4.080402 9.464689 9.300752 5.235265 10.478103 10.554164 2.934943 0.000000 4.254597 4.512239 2.680758 4.932001 7.408734 3.076723 7.502798 10.617239 2.168747 2.720830 3.517295 1.104133 3.883677 2.994700 4.299618 2.170973 5.109790 4.967803 5.133475 6.511885 6.518157 7.087674 2.899092 7.567192 8.462979 4.175306 9.266488 8.875616 2.586508 3.750127 0.000000 3.363054 4.091465 3.988060 6.052075 7.149230 2.570086 8.517898 10.935656 2.199000 2.870973 2.783527 1.105369 3.442804 3.704586 4.791743 2.178721 5.133413 4.583881 5.909057 6.505176 7.127862 7.372111 2.732894 8.329362 8.678446 4.239245 9.662519 9.511521 3.100603 2.586896 1.771654 0.000000 5.102568 4.145690 4.425865 6.892008 9.299429 3.257065 9.536550 12.785837 2.882101 4.223509 3.746330 2.196905 5.263548 4.851740 6.285326 1.108404 7.009350 6.597839 7.188253 8.488438 8.626181 9.180041 2.167591 9.681154 10.578123 2.702285 11.423743 11.024089 2.591392 3.755069 2.486688 3.101478 0.000000 4.249289 3.401219 5.278674 7.714565 9.033679 3.022677 10.349169 13.028849 2.758642 4.225303 2.866486 2.199388 4.841869 5.258713 6.581248 1.112875 6.963859 6.229058 7.730576 8.429696 9.068441 9.363811 2.134223 10.272734 10.717114 2.946646 11.723814 11.527480 2.898777 2.424760 3.098740 2.622526 1.763333 0.000000 2.800694 4.885902 5.344864 5.835634 2.509452 7.837611 7.362631 7.408496 4.595848 3.475438 4.234678 5.573825 2.200735 3.973422 3.468485 6.905072 2.174527 1.092072 4.711568 2.694686 4.989571 4.190260 7.961332 6.389177 5.076985 9.391175 6.444200 7.003635 5.323728 4.839390 5.917238 5.307407 7.451250 6.888577 0.000000 2.594196 0.991760 6.020950 7.986945 7.330266 6.597769 10.364418 11.891688 3.304294 3.989798 2.004957 4.461732 3.644583 5.294402 6.126159 4.690208 5.869334 4.737745 7.512100 7.114172 8.526851 8.355769 6.023057 9.892275 9.532025 6.920121 10.745684 10.909745 3.368890 2.384355 5.378495 4.728752 4.975148 3.990409 4.973538 0.000000 5.556053 6.076140 1.052343 1.524235 6.073658 6.544401 4.159402 7.927180 4.082492 3.243508 5.464186 4.354424 4.373415 1.939026 2.423251 5.525595 3.847712 4.659905 2.252940 4.849377 3.688284 4.743835 6.413966 4.441080 6.072722 7.501923 6.532144 5.844937 4.094177 6.251496 3.574654 4.888215 5.390209 6.311690 5.730859 6.959245 0.000000 7.511928 9.327121 7.299298 5.856126 2.423304 11.355653 5.319221 2.617985 8.450903 6.951127 8.723409 9.213077 6.386874 6.336332 4.911518 10.727225 4.130605 5.044832 4.682943 2.649374 3.467809 2.164720 11.646297 3.928611 1.092593 13.090787 2.183046 3.442503 8.980482 9.452958 9.013542 9.037307 11.087350 11.066242 4.913028 9.602238 6.904029 0.000000 6.969157 5.960164 7.042619 9.452092 11.582370 3.252327 12.054945 15.258291 5.245628 6.662009 5.595561 4.271775 7.470110 7.422063 8.813936 2.760759 9.413857 8.831949 9.749153 10.879276 11.161027 11.656078 2.185865 12.216301 13.032778 1.105440 13.915267 13.544925 5.147038 5.091997 4.690888 4.658194 2.730427 2.732751 9.546925 6.507139 7.970424 13.481862 0.000000 7.490365 6.727553 6.431489 8.677180 11.557225 3.043982 11.176070 14.756825 5.420417 6.640740 6.206739 4.228985 7.676096 7.081679 8.460488 2.989791 9.279258 8.952595 9.169510 10.708912 10.599717 11.277961 2.159203 11.505548 12.656290 1.107980 13.392221 12.868407 5.294116 5.898754 4.211144 4.707642 2.729744 3.568056 9.795687 7.446468 7.221321 13.224558 1.778565 0.000000 7.710846 7.198510 7.502860 9.731522 11.975556 2.588489 12.212261 15.442138 6.056720 7.294639 6.527069 4.740814 8.101438 7.920904 9.228641 3.519107 9.855660 9.365211 10.064415 11.256554 11.428449 11.955295 2.170025 12.413022 13.295516 1.101110 14.119650 13.717177 6.189908 5.931925 4.958821 4.837807 3.771849 3.798801 10.080932 7.756256 8.334169 13.765216 1.809396 1.793044 0.000000 9.992517 11.352032 7.450743 5.038775 6.126927 12.309018 2.661632 2.733424 9.870781 8.452078 10.748103 10.347057 8.612960 7.236388 5.999958 11.772205 6.296662 7.677209 4.734390 5.418764 3.468610 3.914161 12.547666 2.180113 3.444788 13.804683 2.182995 1.099276 10.134145 11.569993 9.705949 10.433607 11.847320 12.442525 8.102570 11.938626 6.557789 4.354115 14.364073 13.596458 14.494656 0.000000 9.566495 10.616083 6.099725 3.617215 6.836321 11.097833 0.992135 4.842149 8.898691 7.646424 10.023747 9.226165 8.167967 6.280060 5.368420 10.525323 6.159790 7.560999 3.905981 5.796879 3.272324 4.421242 11.243284 1.973597 4.665555 12.365360 3.869859 2.464671 9.022839 10.849964 8.433003 9.470338 10.458065 11.311567 8.253958 11.343662 5.086592 5.741957 12.956211 12.017770 13.073242 2.260283 0.000000 10.662820 12.268474 9.079102 6.879682 5.931417 13.659778 4.893281 0.989780 11.062357 9.563094 11.672967 11.658336 9.380241 8.556563 7.159212 13.155583 6.977493 8.195393 6.210016 5.709917 4.744629 4.417738 13.971937 3.954422 3.241625 15.331056 1.990657 2.547537 11.443227 12.460319 11.177042 11.601696 13.358704 13.699463 8.311207 12.697793 8.326193 3.593278 15.847769 15.257445 15.997842 2.390185 4.640494 0.000000 C20H16O8 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 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,16,12,25,28,18,23,27,9,22,17,24,13,21,10,15,20,19,14,11,6,8,7,5,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,24.1,25.1/rA:44OOOO1O1O1OOCC3CCC3C3C3CC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s1s2s9;s9;s1s10;s3s10;s14;s12;s15;s13s17;s4s15;s5s17;s19;s20s21;s6s16;s7s21;s22;s23;s8s25;s24s27;s9;s11;s12;s12;s16;s16;s18;s2;s3;s25;s26;s26;s26;s28;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3682149 0.0784879 0.0692579 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= 20100 NPrTT= 104832 LenC2= 15495 LenP2D= 48014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.34D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 288 288 288 288 288 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1371.36156805384 -1371.40871135814 -0.047143304302 -1369.23310392950 2.175607428639 -1371.57425540304 -2.341151473543 -1369.66098336332 1.913272039727 -1371.76152013907 -2.100536775748 -1371.83134227786 -0.069822138797 -1371.86302136265 -0.031679084783 -1371.86485840502 -0.001837042372 -1371.86502206864 -0.000163663626 -1371.86510252793 -0.000080459289 -1371.86511152964 -0.000009001707 -1371.86511475852 -0.000003228883 -1371.86512007749 -0.000005318968 -1371.86512879238 -0.000008714891 -1371.86513576881 -0.000006976431 -1371.86515635316 -0.000020584349 -1371.86516712088 -0.000010767722 -1371.86516691820 0.000000202682 -1371.86516714051 -0.000000222309 -1371.86516714462 -0.000000004110 -1371.86516714508 -0.000000000460 -1371.86516714531 -0.000000000228 -1371.86516714535 -0.000000000046 -1371.86516714533 0.000000000025 -1371.86516715 25 1.365662725514e+03 -8.193063174564e+03 2.963686912921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 650000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.50D+03 2.65D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.39D+02 3.09D+00. 132 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.79D+00 1.15D-01. 132 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.43D-03 4.08D-03. 111 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 3.19D-07 4.57D-05. 27 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 4.89D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 1.23D-14 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.073 23.301 257.302 -31.680 25.667 141.738 796.865 16.829 660.827 -96.234 128.499 280.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7195.400S 2017-10-15T19:19:24.000+02:00 -18.82414 -18.81881 -18.80759 -18.79124 -18.77919 -18.76504 -18.76234 -18.75918 -10.02133 -10.00825 -10.00501 -10.00254 -10.00031 -9.99602 -9.98735 -9.98075 -9.94678 -9.94342 -9.94297 -9.93823 -9.93135 -9.93075 -9.92682 -9.92461 -9.92037 -9.91501 -9.90447 -9.90444 -1.00500 -1.00481 -1.00261 -0.97924 -0.95666 -0.95485 -0.94962 -0.94293 -0.81363 -0.79804 -0.76077 -0.73748 -0.71379 -0.71118 -0.69701 -0.68739 -0.66430 -0.63293 -0.62046 -0.59884 -0.59562 -0.57863 -0.54949 -0.54439 -0.53263 -0.51433 -0.50578 -0.49404 -0.48216 -0.47454 -0.46751 -0.45731 -0.45406 -0.43284 -0.42886 -0.42064 -0.41482 -0.41295 -0.40757 -0.40058 -0.38961 -0.38752 -0.38358 -0.37838 -0.37485 -0.37067 -0.36693 -0.36395 -0.35968 -0.35538 -0.35158 -0.34860 -0.34467 -0.33558 -0.32953 -0.32365 -0.32186 -0.32025 -0.31125 -0.30596 -0.30295 -0.29180 -0.29023 -0.27607 -0.26180 -0.24243 -0.22438 -0.22212 -0.21506 -0.21291 -0.20831 -0.20366 -0.13785 -0.08660 -0.06685 -0.05725 -0.03905 0.00005 0.00603 0.00808 0.01551 0.02926 0.04241 0.06052 0.07495 0.07722 0.08583 0.08925 0.10334 0.11386 0.11986 0.12480 0.12929 0.13282 0.13682 0.14018 0.14569 0.14781 0.14998 0.15241 0.15795 0.16021 0.16153 0.17440 0.18176 0.18534 0.19123 0.20270 0.20672 0.21175 0.21955 0.22688 0.23118 0.23669 0.23707 0.24199 0.24463 0.24681 0.25294 0.25826 0.26152 0.26497 0.27195 0.27779 0.28278 0.28877 0.29160 0.29535 0.30080 0.30469 0.31250 0.31821 0.32421 0.32754 0.33356 0.33638 0.34058 0.34493 0.35157 0.35374 0.35629 0.35818 0.35888 0.37249 0.37488 0.38039 0.38658 0.38921 0.39392 0.39968 0.40885 0.41265 0.41944 0.42265 0.42365 0.43109 0.43896 0.44737 0.45841 0.46524 0.46802 0.47274 0.48169 0.49310 0.50426 0.50794 0.51267 0.51468 0.51879 0.52527 0.53492 0.54812 0.55590 0.56584 0.58062 0.58344 0.59392 0.59992 0.60793 0.61662 0.62609 0.64083 0.64275 0.65908 0.66575 0.66871 0.68067 0.69917 0.71386 0.71586 0.72100 0.74951 0.75723 0.77218 0.78173 0.78547 0.79452 0.80306 0.82225 0.82650 0.82701 0.83423 0.83916 0.84373 0.86360 0.86556 0.87075 0.88337 0.89703 0.90119 0.91283 0.92001 0.94089 0.94358 0.96038 0.97587 0.97920 0.99755 1.00101 1.01764 1.03665 1.05131 1.05221 1.05809 1.07329 1.08606 1.09240 1.09783 1.10334 1.11786 1.12898 1.13388 1.15322 1.17100 1.18181 1.18430 1.19444 1.20608 1.21837 1.25050 1.26493 1.27525 1.29704 1.32565 1.37002 1.40831 1.43128 1.46088 1.62399 1.64585 1.67786 1.68911 1.72224 1.73048 1.77889 1.84293 22.24298 22.41524 22.43284 22.48077 22.49339 22.53435 22.56921 22.57412 22.60003 22.60879 22.61398 22.65371 22.67630 22.68040 22.69934 22.71625 22.73555 22.74351 22.77131 22.80385 41.47790 41.47985 41.50376 41.52012 41.53074 41.54777 41.56477 41.56694 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 39 40 41 42 43 44 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241557 -0.405146 -0.392398 -0.301730 -0.186738 -0.209149 -0.371128 -0.409519 -0.141333 0.084662 -0.171780 -0.448244 0.280911 -0.028566 0.029855 -0.504034 0.361739 -0.600989 0.018826 -0.279790 0.174437 0.336037 0.223203 0.213445 -0.571549 -0.773087 0.350465 -0.603285 0.278547 0.229367 0.264682 0.250293 0.241130 0.239640 0.309079 0.366643 0.387829 0.320488 0.233382 0.243129 0.257094 0.220703 0.361112 0.363323 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 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.241557 -0.038503 -0.004569 -0.301730 -0.186738 -0.209149 -0.010016 -0.046196 0.137214 0.084662 0.057587 0.066732 0.280911 -0.028566 0.029855 -0.023264 0.361739 -0.291910 0.018826 -0.279790 0.174437 0.336037 0.223203 0.213445 -0.251061 -0.039481 0.350465 -0.382582 0.00000 -7.66114931e-01 -8.61784022e-01 -8.99808411e-01 4.47073193e+02 2.33007241e+01 2.57302273e+02 -3.16803821e+01 2.56671021e+01 1.41737895e+02 -2.7761 -0.0004 0.0006 0.0009 3.8815 7.6501 22.1651 23.1018 28.9133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1099 23.0686 28.9049 39.4437 52.2661 61.7203 88.6669 92.0829 122.3120 128.0515 139.1115 147.0503 169.6014 178.2310 207.4003 210.0997 218.0190 241.2393 272.6447 280.1228 314.0690 326.7265 342.5600 353.1208 364.5496 373.8310 381.4153 402.4824 403.9231 410.2945 432.4744 450.9466 455.0497 470.2247 488.7093 511.6926 527.3609 538.2540 550.5455 573.3064 592.7144 599.6359 605.6303 620.6477 667.9923 683.3127 688.1427 704.7182 733.5405 741.5645 755.8301 769.5687 798.1051 810.9325 825.5008 847.5878 856.3151 894.7130 906.6159 919.5000 939.8644 943.8018 968.4618 993.4884 996.5367 1002.0232 1011.1193 1049.7842 1064.5717 1074.1090 1079.7283 1087.6969 1121.5302 1155.2878 1160.3891 1169.4377 1177.2335 1188.1765 1195.4605 1213.5366 1227.5941 1242.9512 1256.0345 1277.8791 1291.3439 1300.9967 1312.8761 1334.5155 1338.5190 1354.4243 1357.3395 1368.9922 1389.4110 1408.6617 1422.4177 1427.5227 1433.2824 1437.2103 1443.2049 1456.1742 1459.7116 1475.1821 1490.2612 1535.9487 1556.2032 1582.6014 1596.4581 1617.0031 1637.2546 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