Gaussian 09 GINC-KIMIK2070 CBGUSER 000108117 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 393.0912699999998 0 1 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27475.inp" -scrdir="/scratch/" chk=000108117.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108117 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 36 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 19 20 20 20 21 22 22 22 17 5 21 19 21 13 19 7 9 23 24 8 11 10 12 10 14 15 13 25 16 26 16 17 27 18 28 29 18 30 20 31 32 33 22 34 35 36 2.081 1.4313 1.371 1.2317 1.2237 1.3958 1.4088 1.5145 1.5144 1.0937 1.0938 1.413 1.3838 1.4471 1.3849 1.413 1.3838 1.3849 1.396 1.0831 1.3982 1.0848 1.4055 1.396 1.0853 1.3982 1.0848 1.0879 1.4056 1.0879 1.514 1.0946 1.0924 1.0931 1.4986 1.0938 1.0929 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 13 7 7 7 9 9 23 6 6 8 7 7 10 6 6 10 8 8 9 7 7 13 8 8 16 5 5 11 9 9 17 10 10 18 12 12 13 1 1 14 15 15 17 3 3 5 19 19 19 31 31 32 2 2 4 21 21 21 34 34 35 2 5 5 5 6 6 6 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 20 20 20 21 21 21 22 22 22 22 22 22 21 13 19 19 9 23 24 23 24 24 8 11 11 10 12 12 10 14 14 9 15 15 13 25 25 16 26 26 11 16 16 17 27 27 18 28 28 13 29 29 14 18 18 17 30 30 5 20 20 31 32 33 32 33 33 4 22 22 34 35 36 35 36 36 112.8715 123.1915 113.6199 123.1886 101.7625 110.7447 110.7372 110.7499 110.7488 111.6929 110.4879 128.0114 121.5008 108.628 120.5266 130.8454 110.4891 128.0074 121.5035 108.6325 130.8381 120.5294 117.9599 118.192 123.749 118.2573 121.6325 120.1102 119.6504 119.5431 120.8066 117.9554 120.1324 121.9122 118.2556 121.629 120.1154 120.949 118.5135 120.537 119.6435 119.5488 120.8077 120.9484 118.3895 120.6621 125.081 118.3668 116.5509 109.2735 110.1236 110.9042 108.3021 107.7824 110.3801 126.6145 109.2482 124.1373 109.3519 109.7991 109.8288 108.5911 108.5619 110.6744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 2 2 19 19 2 2 13 13 9 9 23 23 24 24 7 7 23 23 24 24 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 10 10 8 8 9 9 7 7 25 25 8 8 26 26 5 5 11 11 9 9 27 27 10 10 28 28 1 1 14 14 3 3 3 5 5 5 2 2 2 4 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 5 5 21 21 13 13 13 13 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 13 19 4 22 11 16 11 16 3 20 3 20 8 11 8 11 8 11 10 14 10 14 10 14 10 12 10 12 13 25 13 25 9 15 9 15 16 26 16 26 8 15 8 15 17 27 17 27 18 28 18 28 5 16 5 16 13 29 13 29 12 29 12 29 1 18 1 18 17 30 17 30 15 30 15 30 31 32 33 31 32 33 34 35 36 34 35 36 90.0041 -89.9975 0.0997 -179.9988 -150.0116 29.9949 29.9901 -150.0034 -179.5798 0.0015 0.4187 180.0 -0.0064 -179.9908 117.7586 -62.2257 -117.7668 62.2488 0.0022 179.9954 -117.7591 62.2341 117.7542 -62.2526 0.0083 -179.9813 179.9939 0.0043 179.9847 -3.4992 0.0019 176.518 -0.0068 -179.9896 179.9814 -0.0014 -0.0077 179.9322 -179.9947 -0.0548 0.0026 179.9875 -179.9911 -0.0062 -179.9931 0.0028 -0.0005 179.9953 179.9936 -0.0123 0.0125 -179.9934 -179.9978 -0.0044 3.6955 -176.3111 0.0052 179.7272 -179.9356 -0.2137 179.9943 0.2779 0.0008 -179.7155 179.9977 0.0006 0.0019 -179.9952 -0.0125 179.9968 179.9933 0.0026 -179.9911 -0.0006 0.006 179.9965 10.9608 -107.8832 129.639 -168.6498 72.5062 -49.9716 179.6808 -61.2693 60.6486 -0.4148 118.6351 -119.447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 216 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 10936 LenP2D= 35028. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 2.82D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00161 0.00244 0.00901 0.01193 0.01321 0.01380 0.01569 0.01649 0.01764 0.01862 0.01911 0.01975 0.02027 0.02057 0.02089 0.02096 0.02100 0.02128 0.02206 0.02214 0.02220 0.02225 0.02234 0.02295 0.03687 0.03746 0.05050 0.06321 0.06648 0.07137 0.07333 0.07483 0.08478 0.09277 0.13652 0.14442 0.15370 0.15900 0.15961 0.15995 0.15998 0.16000 0.16001 0.16023 0.16252 0.16469 0.16504 0.17510 0.21034 0.22422 0.22606 0.23004 0.23577 0.23972 0.24274 0.24519 0.24757 0.24998 0.25004 0.25057 0.25430 0.27203 0.30025 0.30210 0.30326 0.31304 0.32788 0.33544 0.34008 0.34354 0.34365 0.34401 0.34472 0.34498 0.34652 0.34859 0.34936 0.35068 0.35307 0.35389 0.35422 0.35661 0.35779 0.37838 0.38147 0.40564 0.41811 0.42829 0.43602 0.44070 0.44919 0.45970 0.46157 0.47031 0.47453 0.47520 0.47967 0.49790 0.54280 0.88594 0.91231 RFO step: Lambda=-2.69600381D-09. 1 2 0.00047625 0.00000030 0.00000028 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 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 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 4.07748 2.76089 2.75389 2.38853 2.33471 2.71337 2.66382 2.88116 2.88115 2.09263 2.09255 2.69768 2.64794 2.78228 2.66677 2.70046 2.65627 2.66852 2.69143 2.06034 2.66298 2.07000 2.68997 2.67549 2.06756 2.67341 2.07011 2.06502 2.67410 2.06663 2.87281 2.07815 2.08847 2.08418 2.85062 2.08135 2.07909 2.08910 1.98141 1.99447 2.02696 2.26114 1.79386 1.95027 1.95423 1.95416 1.95409 1.85966 1.91970 2.23969 2.12379 1.89706 2.08870 2.29743 1.92088 2.25164 2.11067 1.89328 2.29177 2.09813 2.06332 2.12666 2.09305 2.08363 2.11376 2.08574 2.10639 2.07361 2.10318 2.05978 2.11455 2.10886 2.08276 2.11650 2.08392 2.10368 2.09448 2.08493 2.07705 2.07844 2.12770 2.08732 2.09713 2.09874 2.10305 2.15087 2.02926 1.87484 1.93400 1.95379 1.89630 1.91762 1.88672 2.14718 1.88286 2.25314 1.91241 1.94580 1.90086 1.92827 1.88177 1.89331 1.56779 -1.60781 0.10168 -3.03545 -2.84401 0.29942 0.33718 -2.80257 -3.08984 0.04827 0.01154 -3.13354 -0.00310 3.13626 2.09520 -1.04862 -2.10329 1.03607 0.00223 -3.13826 -2.09339 1.04931 2.10252 -1.03797 0.00289 -3.13685 -3.13665 0.00679 3.13901 0.01608 -0.00504 -3.12798 -0.00140 3.13879 3.13804 -0.00496 0.00110 3.13144 -3.13815 -0.00781 -0.00063 -3.14100 3.13996 -0.00041 3.14071 -0.00143 0.00033 3.14138 -3.13981 0.00136 0.00025 3.14141 3.13903 -0.00443 -0.02084 3.11888 -0.01048 3.11633 -3.14100 -0.01419 -3.13113 0.02517 0.01230 -3.11459 -3.14155 -0.00010 0.00059 -3.14115 -0.00002 3.14143 -3.14119 0.00026 3.14139 -0.00006 -0.00005 -3.14151 0.12133 -1.94761 2.22789 -3.01667 1.19757 -0.91011 -2.49758 -0.35747 1.73106 0.64883 2.78894 -1.40571 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00015 -0.00041 0.00015 0.00032 -0.00031 -0.00034 0.00000 -0.00003 0.00006 0.00011 -0.00026 -0.00021 -0.00008 -0.00008 -0.00005 -0.00004 -0.00006 -0.00005 0.00006 0.00005 0.00001 0.00000 0.00003 0.00002 0.00008 0.00003 0.00007 0.00003 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00005 0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00009 0.00011 0.00012 0.00004 0.00006 0.00007 0.00159 0.00169 0.00175 0.00178 0.00188 0.00194 4.07751 2.76092 2.75389 2.38854 2.33470 2.71338 2.66382 2.88115 2.88114 2.09263 2.09256 2.69769 2.64794 2.78228 2.66677 2.70046 2.65627 2.66852 2.69144 2.06034 2.66299 2.07000 2.68996 2.67549 2.06756 2.67341 2.07011 2.06502 2.67410 2.06663 2.87282 2.07815 2.08848 2.08417 2.85063 2.08136 2.07906 2.08910 1.98140 1.99446 2.02692 2.26118 1.79386 1.95030 1.95421 1.95418 1.95408 1.85965 1.91970 2.23970 2.12378 1.89706 2.08870 2.29742 1.92087 2.25164 2.11067 1.89328 2.29177 2.09814 2.06332 2.12668 2.09304 2.08364 2.11376 2.08574 2.10637 2.07362 2.10319 2.05978 2.11455 2.10885 2.08277 2.11650 2.08392 2.10367 2.09447 2.08495 2.07704 2.07843 2.12771 2.08731 2.09714 2.09874 2.10306 2.15085 2.02927 1.87484 1.93399 1.95382 1.89628 1.91763 1.88670 2.14719 1.88285 2.25313 1.91242 1.94586 1.90076 1.92830 1.88168 1.89339 1.56764 -1.60823 0.10183 -3.03513 -2.84433 0.29908 0.33718 -2.80260 -3.08978 0.04838 0.01128 -3.13375 -0.00319 3.13619 2.09515 -1.04866 -2.10335 1.03602 0.00229 -3.13821 -2.09338 1.04931 2.10255 -1.03795 0.00297 -3.13682 -3.13658 0.00682 3.13899 0.01604 -0.00506 -3.12800 -0.00145 3.13873 3.13805 -0.00496 0.00109 3.13145 -3.13822 -0.00786 -0.00064 -3.14100 3.13996 -0.00040 3.14071 -0.00143 0.00032 3.14136 -3.13979 0.00137 0.00025 3.14141 3.13900 -0.00443 -0.02087 3.11889 -0.01049 3.11631 -3.14103 -0.01423 -3.13108 0.02523 0.01232 -3.11456 -3.14155 -0.00010 0.00059 -3.14114 -0.00002 3.14143 -3.14119 0.00026 3.14140 -0.00005 -0.00005 -3.14151 0.12143 -1.94750 2.22801 -3.01663 1.19763 -0.91004 -2.49599 -0.35578 1.73281 0.65061 2.79082 -1.40377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.003451 0.000476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.097401e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 19 20 20 20 21 22 22 22 17 5 21 19 21 13 19 7 9 23 24 8 11 10 12 10 14 15 13 25 16 26 16 17 27 18 28 29 18 30 20 31 32 33 22 34 35 36 2.1577 1.461 1.4573 1.264 1.2355 1.4359 1.4096 1.5246 1.5246 1.1074 1.1073 1.4276 1.4012 1.4723 1.4112 1.429 1.4056 1.4121 1.4242 1.0903 1.4092 1.0954 1.4235 1.4158 1.0941 1.4147 1.0955 1.0928 1.4151 1.0936 1.5202 1.0997 1.1052 1.1029 1.5085 1.1014 1.1002 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 2 2 13 7 7 7 9 9 23 6 6 8 7 7 10 6 6 10 8 8 9 7 7 13 8 8 16 5 5 11 9 9 17 10 10 18 12 12 13 1 1 14 15 15 17 3 3 5 19 19 19 31 31 32 2 2 4 21 21 21 34 34 35 2 5 5 5 6 6 6 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 20 20 20 21 21 21 22 22 22 22 22 22 21 13 19 19 9 23 24 23 24 24 8 11 11 10 12 12 10 14 14 9 15 15 13 25 25 16 26 26 11 16 16 17 27 27 18 28 28 13 29 29 14 18 18 17 30 30 5 20 20 31 32 33 32 33 33 4 22 22 34 35 36 35 36 36 113.5267 114.2744 116.1365 129.5539 102.7803 111.7424 111.9693 111.9651 111.9611 106.5506 109.9909 128.3249 121.6841 108.6934 119.6736 131.6329 110.058 129.0093 120.9326 108.477 131.3087 120.2142 118.2194 121.8488 119.9232 119.3835 121.1096 119.5039 120.6872 118.8094 120.5033 118.0167 121.1548 120.8286 119.3336 121.2667 119.3997 120.5319 120.0048 119.4579 119.0059 119.0857 121.9083 119.5945 120.1567 120.2487 120.4959 123.2356 116.2682 107.4205 110.81 111.9442 108.6497 109.8717 108.1008 123.0243 107.88 129.0951 109.5728 111.4861 108.9114 110.4816 107.8176 108.4788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 5 5 2 2 19 19 2 2 13 13 9 9 23 23 24 24 7 7 23 23 24 24 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 10 10 8 8 9 9 7 7 25 25 8 8 26 26 5 5 11 11 9 9 27 27 10 10 28 28 1 1 14 14 3 3 3 5 5 5 2 2 2 4 4 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 5 5 21 21 13 13 13 13 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 13 19 4 22 11 16 11 16 3 20 3 20 8 11 8 11 8 11 10 14 10 14 10 14 10 12 10 12 13 25 13 25 9 15 9 15 16 26 16 26 8 15 8 15 17 27 17 27 18 28 18 28 5 16 5 16 13 29 13 29 12 29 12 29 1 18 1 18 17 30 17 30 15 30 15 30 31 32 33 31 32 33 34 35 36 34 35 89.8278 -92.121 5.8261 -173.9182 -162.95 17.1553 19.3191 -160.5756 -177.0348 2.7656 0.661 -179.5386 -0.1779 179.6945 120.0461 -60.0815 -120.5099 59.3625 0.1279 -179.8089 -119.9424 60.1208 120.4655 -59.4712 0.1654 -179.7285 -179.7169 0.3891 179.8522 0.9211 -0.2887 -179.2198 -0.0805 179.8393 179.7963 -0.284 0.0629 179.4182 -179.8027 -0.4474 -0.036 -179.9662 179.9067 -0.0235 179.9497 -0.0817 0.0189 179.9876 -179.8977 0.0779 0.0142 179.9898 179.8534 -0.2537 -1.1942 178.6987 -0.6002 178.5526 -179.966 -0.8132 -179.4006 1.442 0.7045 -178.4529 -179.9975 -0.0058 0.0338 -179.9745 -0.0012 179.9909 -179.9772 0.0149 179.9886 -0.0035 -0.0031 -179.9952 6.9518 -111.5899 127.6489 -172.8426 68.6157 -52.1455 -143.101 -20.4816 99.1827 37.1752 159.7946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 393.0912699999998 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.314190 0.000000 10.444287 3.552006 0.000000 11.269486 2.319079 4.178139 0.000000 10.285005 1.431344 2.344460 2.678360 0.000000 5.630181 6.245353 4.904514 6.164072 5.015125 0.000000 6.661967 4.830267 4.048063 5.026227 3.662332 1.514452 0.000000 6.280910 5.087719 5.074525 5.545320 4.172421 2.405889 1.413048 0.000000 4.316917 7.104758 6.212576 7.147027 6.000007 1.514395 2.349901 2.323192 0.000000 4.857475 6.526992 6.279129 6.829960 5.596300 2.405821 2.323166 1.447093 1.412999 0.000000 8.028636 3.696065 2.786299 3.952462 2.413522 2.605665 1.383776 2.440268 3.711730 3.641367 0.000000 7.394994 4.317648 5.145931 5.149447 3.706379 3.718178 2.429548 1.384913 3.682383 2.575559 2.839564 0.000000 8.923945 2.486872 2.885253 3.343437 1.395824 3.835777 2.382242 2.776771 4.671925 4.202006 1.396003 2.439669 0.000000 3.025391 8.483784 7.447964 8.430904 7.371978 2.605579 3.711732 3.641409 1.383786 2.440267 5.047915 4.950983 6.053534 0.000000 4.357196 7.502229 7.568168 7.893936 6.712496 3.718105 3.682322 2.575466 2.429523 1.384893 4.950890 3.258469 5.324330 2.839626 0.000000 8.648383 2.940041 4.193242 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3.956297 6.889576 2.188440 3.464904 8.550839 10.059388 9.577900 10.761010 3.065307 3.059041 5.823906 6.415272 0.000000 5.274096 7.311644 8.192996 7.885849 6.916596 4.611276 4.287188 2.957455 3.464578 2.190862 5.426002 3.192035 5.540963 3.957609 1.095456 4.593979 3.435551 2.173238 8.092790 9.397759 7.739928 8.322211 5.321487 5.325095 6.415941 2.689089 5.051647 0.000000 9.727681 2.367407 4.822132 3.842754 2.670609 5.410769 3.901853 3.427283 5.768101 4.784671 3.456628 2.172571 2.179526 7.118481 5.477093 1.092760 7.576337 6.884103 4.042499 4.869924 3.119069 3.618643 5.959171 5.975804 4.351910 2.495159 7.937405 5.154415 0.000000 3.158297 9.611416 9.942760 9.985463 9.029797 5.425943 5.777876 4.789537 3.917837 3.433893 7.126787 5.484620 7.600805 3.460555 2.179878 6.885981 2.181191 1.093616 10.067947 11.473622 10.005058 10.693675 5.985419 5.985522 7.946648 5.161185 4.361476 2.501878 7.571455 0.000000 13.267138 3.807583 2.545432 4.472338 3.383520 7.566350 6.545662 7.408822 8.868889 8.776854 5.153611 7.092439 4.684651 10.178271 10.029963 5.814735 11.262078 11.211678 2.126376 1.099712 4.383265 5.394850 7.516811 7.666191 4.654785 7.974250 10.453060 10.201906 5.859870 12.181155 0.000000 13.073383 2.818190 3.126963 2.891815 2.854435 7.474618 6.309647 7.006486 8.668979 8.422258 4.940439 6.528030 4.227004 10.020340 9.602429 5.196624 11.014526 10.844507 2.174001 1.105172 2.876761 3.864224 7.686286 7.488215 4.654411 7.334581 10.395126 9.678900 5.114625 11.769571 1.791110 0.000000 13.166751 2.558592 3.221296 3.919641 2.755306 7.675003 6.402937 6.942844 8.773182 8.392708 5.075576 6.305480 4.151131 10.153137 9.499722 4.925158 11.068156 10.793040 2.186463 1.102900 3.352541 4.059200 7.768728 7.937112 4.955631 7.021235 10.606973 9.483704 4.671463 11.674551 1.802859 1.787509 0.000000 13.590284 3.272236 6.338035 2.732753 4.515916 8.850430 7.461069 7.462684 9.546666 8.809009 6.507021 6.476927 5.330351 10.887015 9.572013 5.324135 11.492583 10.912717 5.141118 4.686318 2.145178 1.101401 9.471322 8.915038 6.834426 6.783077 11.545932 9.268668 4.693517 11.595936 5.663126 3.996532 4.484196 0.000000 13.195772 2.423997 5.890873 3.324007 3.881023 8.485606 6.994710 6.873211 9.120087 8.270146 6.054871 5.728956 4.694986 10.497548 8.988692 4.498302 11.050640 10.386431 4.641526 4.271922 2.168351 1.100206 9.003427 8.769057 6.503243 5.961594 11.221655 8.608981 3.650122 11.045580 5.302792 3.996784 3.725458 1.808742 0.000000 12.307061 2.972507 6.412175 2.946908 4.222237 7.994802 6.560527 6.266858 8.455711 7.539551 5.857425 5.136649 4.605155 9.767019 8.136971 4.168144 10.212599 9.493714 5.265934 5.267241 2.139775 1.105504 8.700831 8.188556 6.447381 5.252516 10.536347 7.718400 3.425735 10.093810 6.350942 4.844595 5.012472 1.783359 1.789861 0.000000 0.7269336 0.0560856 0.0535688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12720 NPrTT= 65109 LenC2= 10899 LenP2D= 34760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 3.01D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -946.337233795592 -945.356751157023 0.980482638569 -946.341293479101 -0.984542322078 -946.778722809649 -0.437429330549 -946.801357935732 -0.022635126083 -946.819181814606 -0.017823878874 -946.821756969564 -0.002575154957 -946.821965859017 -0.000208889453 -946.822062764072 -0.000096905054 -946.822084247966 -0.000021483894 -946.822087408707 -0.000003160741 -946.822088211882 -0.000000803175 -946.822088314218 -0.000000102336 -946.822088321907 -0.000000007689 -946.822088322831 -0.000000000924 -946.822088322899 -0.000000000068 -946.822088322895 0.000000000004 -946.822088323 17 9.356958189303e+02 -5.478267221548e+03 1.958049047163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 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. -1.55359131e+00 -1.32002058e+00 -3.04569336e-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 53 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022591179 0.003797868 0.004133743 0.016363930 -0.004736199 -0.033440355 0.035473592 0.029072890 -0.002826621 0.016215587 0.019008306 0.019286179 -0.013430288 0.040608187 -0.005085353 -0.000095061 -0.011341268 -0.005311884 0.003111494 0.003650957 -0.000427684 0.006395436 0.005050901 0.001825130 -0.007156415 0.005835347 0.002366758 -0.005571333 0.004456085 0.001613685 0.009423422 0.011410066 0.014587412 -0.007844233 -0.008441927 -0.003764149 0.001181204 -0.021398560 -0.001809301 0.001148893 0.009519556 0.005236854 0.005493645 -0.007635433 -0.003325410 -0.002390390 -0.011219171 -0.006799024 -0.003932627 -0.007727597 -0.004338591 0.009694654 -0.009003620 -0.003745143 -0.037735471 -0.013122360 -0.000411846 -0.003800546 -0.004979013 -0.005041740 -0.023595558 -0.028022805 0.025842265 -0.002438337 -0.002830913 0.001954517 -0.000616195 0.009606188 0.002038147 -0.000564428 0.007539185 0.006792257 -0.006758353 0.003139496 -0.001128408 0.002057659 -0.005986971 -0.002732809 0.003380268 0.004812145 0.002825834 -0.001029889 -0.006066650 -0.003240477 -0.005762411 -0.001020603 -0.001298652 0.005021826 -0.001508753 -0.000290223 0.003250343 0.004125307 0.000959051 -0.005772082 -0.003501578 0.006117335 -0.005713748 -0.006211061 -0.001555268 0.000020770 0.000226284 0.003894836 -0.005445027 -0.001766319 -0.006558609 -0.001171513 -0.005337964 -0.006342455 0.040608187 0.011189631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.845531050203 -946.845540309019 -0.000009258816 -946.845540198329 0.000000110690 -946.845540331478 -0.000000133149 -946.845540336424 -0.000000004946 -946.845540338641 -0.000000002217 -946.845540338708 -0.000000000067 -946.845540338715 -0.000000000006 -946.845540339 8 9.343703681092e+02 -5.429614745798e+03 1.934609685627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207613 IEndB= 207613 NGot= 402653184 MDV= 402524462 LenX= 402524462 LenY= 402462020 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 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 -18.861443 -18.800152 -18.753239 -14.102298 -10.062826 -10.022862 -9.966909 -9.956874 -9.938235 -9.925252 -9.921931 -9.921524 -9.921507 -9.920985 -9.918992 -9.918332 -9.917709 -9.917342 -9.916859 -9.910702 -9.909937 -1.055933 -0.991652 -0.958922 -0.839946 -0.817414 -0.780134 -0.743409 -0.715446 -0.708797 -0.695218 -0.685567 -0.663173 -0.637303 -0.629421 -0.594230 -0.581146 -0.557930 -0.538626 -0.523906 -0.497693 -0.476089 -0.469710 -0.457336 -0.451956 -0.440208 -0.434532 -0.413409 -0.411740 -0.407867 -0.405663 -0.402632 -0.395085 -0.390914 -0.384525 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03606 0.95830 0.72099 1.06071 1.05095 0.32310 0.83504 0.84459 0.01069 0.03856 0.03187 1.13265 0.85895 0.97192 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0.79961 -0.01838 0.20453 0.22229 1.17436 0.81403 0.75072 0.54477 0.90906 0.91941 0.78938 0.06884 0.17770 0.23830 1.17433 0.81407 0.74713 0.55721 0.93318 0.89624 0.79912 0.10928 0.14699 0.23346 1.17455 0.81399 0.74782 0.66796 0.76950 0.91904 0.82555 0.08015 0.10036 0.25863 1.17440 0.81409 0.75623 0.51713 0.92415 0.89879 0.78621 0.00786 0.09188 0.19604 1.17459 0.81414 0.79905 0.23317 0.91712 0.81756 0.73375 0.05027 0.08507 0.15684 1.17417 0.81429 0.72523 0.72402 0.85151 0.95824 0.93481 0.14412 0.23912 0.20890 1.17475 0.81393 0.81957 0.23902 0.75769 0.84774 0.79910 0.12528 0.08530 0.05503 1.17415 0.81436 0.72775 0.71816 0.91927 0.87109 0.96126 0.19485 0.14965 0.21842 0.50422 0.24123 0.50459 0.24188 0.50649 0.18277 0.51602 0.24418 0.51371 0.22412 0.51518 0.24085 0.51350 0.23192 0.51375 0.23905 0.50517 0.23380 0.50441 0.24153 0.50435 0.24699 0.50199 0.24065 0.50420 0.23535 0.49951 0.23832 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 I O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.089144 -0.227331 -0.253651 -0.171709 -0.189644 -0.692439 0.318897 0.187560 0.266370 0.211082 -0.572305 -0.384465 0.492677 -0.340192 -0.386566 -0.411020 -0.357551 -0.166776 0.218438 -0.774424 0.282603 -0.748964 0.254543 0.253529 0.310744 0.239806 0.262169 0.243978 0.254575 0.247199 0.261031 0.254062 0.248655 0.257360 0.260446 0.262168 0.00000 -1.69062398e+00 -1.53061938e+00 -3.63991970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2971 -3.8904 -0.9252 5.8700 -129.7221 -133.4107 -149.6637 14.4515 2.8755 5.5505 7.8767 4.1882 -12.0648 14.4515 2.8755 5.5505 -554.2653 -70.4573 -39.5840 -91.9922 -58.0214 -22.5049 -95.9108 0.0013 -7.1968 18.4134 -15002.2752 -1627.9672 -536.4204 199.1296 -147.9394 179.6755 17.3392 -135.4233 -1.7889 -2667.4111 -2827.3252 -345.6356 25.1068 -99.7665 10.4812 0 -946.8455403 9.237E-9 4.18E-6 5.8561313,3.1137884,-8.9699197,10.7443059,2.1378756,4.1266673 C01 [X(C17H14I1N1O3)] -1.690624 -1.5306194 -0.363992 @ 0.000003334 -0.000001113 0.000000083 -0.000009262 -0.000004035 -0.000002970 0.000003342 0.000009104 -0.000001148 0.000003903 -0.000002255 -0.000000884 0.000009771 0.000004896 0.000015501 0.000000566 -0.000001823 -0.000010031 0.000000915 0.000001987 0.000004935 -0.000001097 0.000000065 -0.000003569 -0.000002071 0.000000035 0.000001915 0.000000477 -0.000001002 0.000001787 0.000001578 0.000003435 0.000001558 0.000001648 -0.000002253 0.000001419 0.000004119 -0.000009913 -0.000009583 0.000002120 -0.000000151 -0.000000143 -0.000000778 -0.000002553 0.000001554 -0.000006059 0.000003581 0.000003020 -0.000003421 -0.000001462 0.000000242 0.000002180 -0.000002823 0.000000870 -0.000005618 -0.000010017 -0.000007880 0.000000686 0.000002503 -0.000008959 -0.000004758 0.000015268 0.000005954 -0.000005376 -0.000002896 -0.000005840 0.000001235 0.000001618 -0.000001845 -0.000000085 0.000000494 -0.000001548 0.000000009 -0.000000264 -0.000002298 -0.000000369 -0.000001533 0.000002892 0.000000808 -0.000000204 -0.000002318 -0.000001005 -0.000001955 0.000002441 -0.000000179 -0.000001621 0.000000802 -0.000000330 -0.000001845 0.000002381 0.000000679 0.000000589 -0.000002323 -0.000001140 0.000001915 0.000000747 -0.000001302 0.000000072 0.000000504 0.000000977 0.000001640 0.000004903 0.000003242 -0.000000522 0.000003222 0.000001261 0.000003041 0.000004607 393.0912699999998 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000108117 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H14INO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.0912699999998 0 1 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26255.inp" -scrdir="/scratch/" chk=000108117-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 000108117 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 36 127 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000054 0.000013 0.100132 0.028625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.862395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.7891805148 249 579 249 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 393.0912699999998 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.406169 0.000000 10.796899 3.608427 0.000000 11.528262 2.369090 4.268687 0.000000 10.505386 1.461000 2.322286 2.733382 0.000000 5.746547 6.298696 5.086161 6.456942 5.114545 0.000000 6.797515 4.839992 4.216598 5.216547 3.748119 1.524643 0.000000 6.411501 5.018320 5.280547 5.570329 4.260221 2.418804 1.427553 0.000000 4.419654 7.122672 6.441249 7.347996 6.118377 1.524636 2.382748 2.354445 0.000000 4.963010 6.485084 6.523027 6.897391 5.710067 2.420972 2.356461 1.472318 1.429020 0.000000 8.180674 3.745535 2.887803 4.194051 2.485452 2.633930 1.401227 2.470350 3.761058 3.692979 0.000000 7.556594 4.148429 5.324991 4.995778 3.758526 3.752135 2.454388 1.411194 3.742176 2.630567 2.862362 0.000000 9.102050 2.433314 2.965500 3.376851 1.435851 3.889591 2.424712 2.824775 4.747593 4.275263 1.424243 2.459712 0.000000 3.102078 8.526185 7.705452 8.669495 7.513440 2.645419 3.767765 3.691332 1.405636 2.466364 5.120658 5.029868 6.151481 0.000000 4.439623 7.449565 7.853929 7.904903 6.851542 3.758278 3.743475 2.628057 2.463165 1.412120 5.031148 3.342024 5.424810 2.862223 0.000000 8.824574 2.750759 4.332643 3.893531 2.461264 4.319148 2.809366 2.434901 4.736358 3.861634 2.472421 1.409189 1.423469 6.109647 4.728968 0.000000 2.157711 9.260049 8.845911 9.471807 8.394196 3.887206 4.737389 4.256640 2.418669 2.805345 6.136437 5.407752 6.977971 1.415811 2.445642 6.666865 0.000000 3.102692 8.804484 8.926087 9.150285 8.125496 4.333306 4.745526 3.865305 2.824310 2.439845 6.116617 4.734679 6.689940 2.474848 1.414709 6.103055 1.415073 0.000000 11.253103 2.436398 1.263955 3.333356 1.409635 5.619082 4.477178 5.287685 6.837033 6.668429 3.087855 5.010455 2.574210 8.183228 7.911980 3.796205 9.208076 9.106087 0.000000 12.753581 2.727285 2.452541 3.526247 2.488976 7.126227 5.962671 6.686927 8.334658 8.104313 4.576124 6.238210 3.883708 9.688747 9.301828 4.907633 10.694217 10.538688 1.520227 0.000000 11.795033 1.457298 4.395067 1.235474 2.440906 6.795849 5.402766 5.564030 7.594101 6.967975 4.376896 4.729144 3.228121 8.963806 7.891326 3.479185 9.678523 9.220441 3.256860 3.312886 0.000000 12.755287 2.397730 5.771101 2.480412 3.734724 8.063713 6.621098 6.539611 8.704763 7.905002 5.713597 5.485165 4.447176 10.060855 8.649157 4.314241 10.634000 10.015560 4.563279 4.335654 1.508483 0.000000 6.001229 6.707299 4.976093 7.065868 5.411214 1.107371 2.191267 3.179613 2.194038 3.183171 2.999945 4.439960 4.311842 3.017095 4.450187 4.886594 4.317931 4.907633 5.702924 7.212880 7.359057 8.670883 0.000000 5.996639 6.605504 5.234012 6.375521 5.411145 1.107332 2.194066 3.184838 2.193959 3.186517 2.999393 4.447631 4.314704 3.013369 4.452721 4.895448 4.315479 4.907743 5.809384 7.265595 6.907362 8.233509 1.775123 0.000000 8.672706 4.125862 2.223008 4.366966 2.716507 2.934502 2.182766 3.466456 4.315078 4.537590 1.090285 3.952479 2.183211 5.571138 5.925363 3.457459 6.733683 6.897860 2.795329 4.273354 4.709282 6.150996 3.048152 3.052318 0.000000 7.609119 4.760395 6.347088 5.661354 4.629370 4.606765 3.456541 2.188321 4.287828 2.959782 3.957678 1.095399 3.447974 5.424338 3.191340 2.169361 5.524240 4.598635 5.942391 7.071217 5.276183 5.772871 5.312097 5.323250 5.047707 0.000000 3.167819 9.151055 7.935241 9.191308 8.034245 2.941857 4.320005 4.535873 2.182697 3.463854 5.567092 5.923824 6.744713 1.094107 3.956298 6.889576 2.188441 3.464904 8.550838 10.059388 9.577900 10.761010 3.065306 3.059041 5.823905 6.415272 0.000000 5.274096 7.311644 8.192996 7.885849 6.916595 4.611275 4.287188 2.957455 3.464578 2.190861 5.426002 3.192035 5.540964 3.957608 1.095455 4.593978 3.435551 2.173238 8.092790 9.397759 7.739929 8.322211 5.321487 5.325095 6.415941 2.689089 5.051647 0.000000 9.727681 2.367407 4.822132 3.842754 2.670609 5.410769 3.901852 3.427283 5.768101 4.784671 3.456628 2.172572 2.179526 7.118480 5.477093 1.092760 7.576337 6.884103 4.042499 4.869923 3.119069 3.618642 5.959171 5.975804 4.351910 2.495160 7.937405 5.154416 0.000000 3.158297 9.611415 9.942760 9.985463 9.029797 5.425942 5.777875 4.789537 3.917837 3.433893 7.126786 5.484619 7.600805 3.460554 2.179877 6.885980 2.181191 1.093615 10.067947 11.473621 10.005058 10.693674 5.985418 5.985521 7.946648 5.161184 4.361476 2.501878 7.571455 0.000000 13.267137 3.807583 2.545432 4.472338 3.383520 7.566350 6.545661 7.408822 8.868888 8.776854 5.153611 7.092439 4.684650 10.178271 10.029962 5.814735 11.262078 11.211678 2.126376 1.099712 4.383264 5.394850 7.516811 7.666191 4.654785 7.974251 10.453059 10.201906 5.859870 12.181155 0.000000 13.073383 2.818189 3.126963 2.891815 2.854434 7.474617 6.309647 7.006485 8.668978 8.422258 4.940439 6.528030 4.227004 10.020339 9.602429 5.196624 11.014526 10.844507 2.174001 1.105172 2.876761 3.864224 7.686286 7.488215 4.654411 7.334581 10.395125 9.678900 5.114625 11.769571 1.791110 0.000000 13.166751 2.558592 3.221296 3.919641 2.755307 7.675003 6.402937 6.942844 8.773182 8.392708 5.075575 6.305480 4.151130 10.153136 9.499722 4.925158 11.068156 10.793040 2.186463 1.102899 3.352541 4.059200 7.768728 7.937111 4.955630 7.021235 10.606972 9.483704 4.671462 11.674551 1.802858 1.787509 0.000000 13.590285 3.272236 6.338035 2.732754 4.515916 8.850430 7.461069 7.462684 9.546666 8.809010 6.507021 6.476928 5.330351 10.887014 9.572014 5.324135 11.492583 10.912718 5.141118 4.686318 2.145178 1.101402 9.471323 8.915038 6.834426 6.783077 11.545933 9.268669 4.693516 11.595936 5.663125 3.996532 4.484196 0.000000 13.195773 2.423997 5.890873 3.324007 3.881023 8.485606 6.994710 6.873211 9.120087 8.270146 6.054871 5.728957 4.694986 10.497547 8.988692 4.498302 11.050641 10.386431 4.641526 4.271921 2.168352 1.100206 9.003428 8.769057 6.503243 5.961594 11.221655 8.608982 3.650122 11.045580 5.302792 3.996784 3.725458 1.808743 0.000000 12.307061 2.972507 6.412174 2.946908 4.222237 7.994802 6.560527 6.266858 8.455710 7.539552 5.857426 5.136650 4.605155 9.767019 8.136971 4.168144 10.212599 9.493714 5.265935 5.267241 2.139776 1.105504 8.700831 8.188556 6.447381 5.252517 10.536347 7.718400 3.425735 10.093810 6.350942 4.844595 5.012472 1.783359 1.789861 0.000000 C17H14INO3 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 0 393.0912699999998 AuxInfo=1/0/N:20,22,18,16,15,12,6,14,11,19,21,9,7,17,13,10,8,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:36IOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;s2;;s6;s7;s6;s8s9;s7;s8;s5s11;s9;s10;s12s13;s1s14;s15s17;s3s5;s19;s2s4;s21;s6;s6;s11;s12;s14;s15;s16;s18;s20;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7269336 0.0560856 0.0535688 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= 12720 NPrTT= 65109 LenC2= 10899 LenP2D= 34760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 3.01D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -946.389355343456 -945.357007275068 1.032348068388 -946.348987052950 -0.991979777882 -946.747193857292 -0.398206804343 -946.811941100733 -0.064747243441 -946.840523649206 -0.028582548473 -946.844839413817 -0.004315764611 -946.845344378197 -0.000504964380 -946.845518364046 -0.000173985849 -946.845537271483 -0.000018907437 -946.845539500716 -0.000002229233 -946.845539931405 -0.000000430689 -946.845539989468 -0.000000058063 -946.845539996818 -0.000000007350 -946.845539997328 -0.000000000511 -946.845539997396 -0.000000000068 -946.845539997407 -0.000000000010 -946.845539997 17 9.343702869174e+02 -5.429614603977e+03 1.934609596548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 208021 IEndB= 208021 NGot= 402653184 MDV= 402524054 LenX= 402524054 LenY= 402461612 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. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652571 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 750000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 9.65D+02 2.42D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.57D+02 2.30D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.85D-01 2.14D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 6.56D-04 4.55D-03. 91 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.09D-07 9.65D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.63D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.93D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.335 -4.174 206.970 8.777 20.860 115.542 682.179 -6.045 448.639 29.272 75.564 217.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4474.500S 2017-07-31T19:33:36.000+02:00 -18.86144 -18.80015 -18.75324 -14.10230 -10.06282 -10.02286 -9.96691 -9.95688 -9.93823 -9.92525 -9.92193 -9.92153 -9.92151 -9.92099 -9.91899 -9.91833 -9.91771 -9.91735 -9.91686 -9.91071 -9.90994 -1.05593 -0.99165 -0.95892 -0.83995 -0.81742 -0.78014 -0.74341 -0.71545 -0.70880 -0.69522 -0.68557 -0.66317 -0.63730 -0.62942 -0.59423 -0.58115 -0.55793 -0.53863 -0.52391 -0.49769 -0.47609 -0.46971 -0.45734 -0.45195 -0.44021 -0.43453 -0.41341 -0.41174 -0.40787 -0.40566 -0.40263 -0.39509 -0.39092 -0.38452 -0.37744 -0.37464 -0.36650 -0.36276 -0.35787 -0.34527 -0.33872 -0.33500 -0.32420 -0.31787 -0.30679 -0.30499 -0.30104 -0.28620 -0.26758 -0.25337 -0.23767 -0.23533 -0.22968 -0.22320 -0.21812 -0.19007 -0.08198 -0.07619 -0.06677 -0.05528 -0.04204 -0.03719 -0.03111 0.00105 0.03899 0.04758 0.05029 0.05874 0.07099 0.07750 0.08960 0.09480 0.09806 0.10532 0.10877 0.11850 0.12500 0.12892 0.13090 0.13475 0.14103 0.15254 0.15504 0.16216 0.16810 0.16872 0.17177 0.17528 0.18973 0.19871 0.20450 0.21179 0.21398 0.21760 0.22060 0.22794 0.24102 0.25211 0.25571 0.25801 0.26351 0.26846 0.27630 0.28089 0.28737 0.29018 0.29825 0.30254 0.30751 0.31657 0.32253 0.32958 0.33709 0.34618 0.34826 0.35493 0.36274 0.36342 0.37150 0.37858 0.38024 0.39080 0.39377 0.39935 0.40252 0.40522 0.41145 0.41269 0.42503 0.43048 0.43830 0.44749 0.45942 0.46998 0.47616 0.48414 0.48718 0.49329 0.50964 0.51671 0.52060 0.52587 0.53191 0.55727 0.56846 0.58017 0.58524 0.59892 0.60492 0.61542 0.63466 0.63538 0.64600 0.66599 0.68229 0.70854 0.72123 0.73489 0.75632 0.76539 0.76839 0.77043 0.78459 0.79907 0.81531 0.82800 0.84095 0.85652 0.87820 0.89229 0.90693 0.91352 0.92623 0.94804 0.95756 0.96044 0.96390 0.99192 1.00135 1.00636 1.01785 1.02931 1.05046 1.05782 1.08333 1.09187 1.09841 1.11008 1.11126 1.15386 1.16236 1.18197 1.20380 1.21080 1.22297 1.24798 1.26472 1.30305 1.38242 1.39368 1.45070 1.45248 1.48924 1.62105 1.64288 1.69533 13.00092 22.26644 22.33918 22.39831 22.43760 22.52056 22.56913 22.57606 22.58804 22.60958 22.61752 22.63842 22.66918 22.70479 22.72760 22.74766 22.78466 22.81356 31.47655 41.45878 41.49605 41.53319 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 I O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.089150 -0.227339 -0.253658 -0.171719 -0.189636 -0.692423 0.318888 0.187519 0.266355 0.211117 -0.572228 -0.384456 0.492606 -0.340196 -0.386568 -0.411072 -0.357556 -0.166794 0.218447 -0.774417 0.282653 -0.748946 0.254546 0.253531 0.310737 0.239810 0.262170 0.243980 0.254606 0.247203 0.261029 0.254063 0.248653 0.257348 0.260437 0.262159 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 I O O O N C C C C C C C C C C C C C C C C C 0.089150 -0.227339 -0.253658 -0.171719 -0.189636 -0.184346 0.318888 0.187519 0.266355 0.211117 -0.261491 -0.144647 0.492606 -0.078026 -0.142588 -0.156466 -0.357556 0.080409 0.218447 -0.010672 0.282653 0.030998 0.00000 -1.70719567e+00 -1.52811753e+00 -2.88880990e-01 4.39334554e+02 -4.17408623e+00 2.06970195e+02 8.77699470e+00 2.08604589e+01 1.15542276e+02 -9.0863 -0.0008 -0.0007 -0.0005 1.9248 4.6419 13.7288 26.5119 40.8796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3287 26.0355 40.8208 53.4730 60.8046 66.9963 81.2822 88.7766 113.4935 145.4538 156.9551 162.4947 167.8340 219.3461 239.5893 242.1774 287.7677 310.6377 334.7211 352.5454 381.7806 391.9519 421.5885 435.6607 487.2527 504.0860 514.8536 532.4297 547.7403 553.6260 559.4888 579.6400 593.7331 651.5736 657.3979 700.5643 709.5036 741.5929 749.8286 755.2582 821.8766 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2.4239 1.8347 1.1721 2.5957 1.4665 1.9856 1.5822 2.6368 1.8855 1.4241 2.1794 4.4442 7.0422 3.6432 1.3189 1.2145 3.3576 1.1887 4.0983 1.0698 1.0879 2.6954 1.0609 1.0569 3.4711 7.7336 7.5602 8.0086 7.6025 7.5495 11.4642 1.0611 1.0376 1.0379 1.0994 1.0970 1.0944 1.0952 1.0947 1.0897 1.1025 1.0927 1.0956 1.0939 1.0932 0.0006 0.0020 0.0037 0.0028 0.0056 0.0176 0.0191 0.0209 0.0422 0.0868 0.0989 0.0817 0.0173 0.1458 0.0959 0.1275 0.2741 0.3873 0.3937 0.2748 0.4624 0.4963 0.2940 0.3396 0.7137 0.6725 0.5351 0.8086 0.6193 0.8952 0.7787 0.7683 0.7475 1.6845 1.7538 1.1052 1.7952 1.9155 1.8899 1.1113 0.5488 1.9118 0.6967 2.4877 0.6378 0.6654 1.6665 0.7809 0.7521 1.1406 1.5201 3.7317 1.6977 1.3073 1.0148 1.0361 1.4093 1.7539 1.3882 0.8884 1.9987 1.1530 1.6292 1.3513 2.2925 1.7270 1.3788 2.1749 4.6383 7.7326 4.0704 1.4777 1.3705 3.9296 1.4231 5.0377 1.3235 1.3500 3.3535 1.3224 1.3348 4.4791 11.2518 11.1839 12.1099 11.5675 11.7482 19.8718 5.5839 5.5009 5.5305 5.9622 6.1743 6.2016 6.3471 6.3447 6.3247 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