Gaussian 09 GINC-KIMIK2074 CBGUSER 000272835 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10212.inp" -scrdir="/scratch/" chk=000272835.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272835 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 16 16 16 16 14 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 15.9949146 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 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 0 0 0 0 2 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 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 1 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 20 20 21 21 22 23 23 23 19 23 18 33 18 19 7 9 7 8 12 10 11 18 11 13 14 19 24 15 25 16 17 15 26 27 20 28 21 29 22 30 22 31 32 34 35 36 1.3773 1.4534 1.3783 0.998 1.2096 1.2054 1.3889 1.3326 1.4274 1.4366 1.4283 1.4356 1.3744 1.4887 1.4424 1.4828 1.3749 1.4928 1.0949 1.3729 1.0983 1.4045 1.4037 1.424 1.0925 1.0912 1.3965 1.0893 1.3977 1.0916 1.3995 1.0891 1.3981 1.0892 1.0891 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 18 7 7 7 8 5 5 6 6 6 11 5 5 11 7 7 14 8 8 9 6 6 15 9 9 16 10 10 15 12 12 14 13 13 20 13 13 21 2 2 3 1 1 4 16 16 22 17 17 22 20 20 21 1 1 1 34 34 35 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 33 9 8 12 12 6 10 10 11 18 18 11 13 13 14 19 19 9 24 24 15 25 25 16 17 17 15 26 26 14 27 27 20 28 28 21 29 29 3 8 8 4 10 10 22 30 30 22 31 31 21 32 32 34 35 36 35 36 36 116.3576 112.0864 119.0481 116.7859 118.7556 124.4582 122.564 118.1262 119.3098 120.1748 120.1303 119.6944 122.0321 118.2194 119.7471 120.3735 119.2199 120.3935 119.3945 121.297 119.3073 120.6187 118.8616 120.5187 119.9831 119.9779 120.0385 120.1088 120.9105 118.9806 120.8321 120.6004 118.5676 119.7735 120.3384 119.8828 119.7997 119.832 120.366 118.8998 110.7304 130.3697 122.5546 108.5612 128.8149 120.1943 119.8441 119.9612 120.1657 119.7917 120.042 120.0232 119.953 120.0232 108.9198 102.5556 110.1454 111.9974 110.7524 112.1394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 33 33 9 9 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 18 18 6 6 11 11 5 5 13 13 5 5 11 11 7 7 19 19 7 7 14 14 6 6 25 25 9 9 17 17 9 9 16 16 10 10 26 26 13 13 28 28 13 13 29 29 16 16 30 30 17 17 31 31 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 19 19 23 23 23 18 18 7 7 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 10 34 35 36 3 8 6 10 11 13 5 10 5 10 11 18 11 18 15 25 15 25 14 19 14 19 9 24 9 24 2 3 2 3 8 24 8 24 16 17 16 17 15 26 15 26 1 4 1 4 14 27 14 27 20 28 20 28 21 29 21 29 12 27 12 27 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 32 -4.6775 178.105 -68.7236 172.4606 52.9256 -0.2486 179.7866 0.2216 -179.6917 -0.2526 -179.8196 -0.1462 179.7661 179.6732 -0.4145 0.1069 179.8619 -179.7012 0.0539 0.1868 -179.4689 179.9913 0.3356 -179.6283 1.6783 0.4555 -178.2379 -0.1396 179.4487 -179.8957 -0.3074 170.4591 -9.5004 -9.7847 170.2558 0.2178 -179.3787 179.7784 0.1819 -135.4348 44.2987 44.988 -135.2786 -0.2573 179.8106 178.4207 -1.5113 -89.9663 93.0438 91.3405 -85.6493 0.0131 -179.9364 179.6631 -0.2864 -179.6354 1.1962 0.6313 -178.5371 179.4359 -1.119 -0.8308 178.6143 0.0216 179.9721 179.955 -0.0945 -0.0241 -179.8054 179.1482 -0.6331 0.4236 -179.8687 -179.0184 0.6893 -0.3834 179.891 179.3976 -0.328 0.1825 179.908 -179.5244 0.201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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= 13530 NPrTT= 70647 LenC2= 11649 LenP2D= 37125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.16D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00266 0.00696 0.00985 0.01525 0.01595 0.01634 0.01678 0.01731 0.01759 0.01791 0.01920 0.01953 0.01979 0.01993 0.02012 0.02025 0.02065 0.02080 0.02099 0.02104 0.02105 0.02113 0.02118 0.02120 0.02172 0.02194 0.02246 0.02288 0.05299 0.06357 0.10166 0.10610 0.15072 0.15528 0.15926 0.15961 0.15997 0.16000 0.16001 0.16003 0.16015 0.16018 0.16050 0.16057 0.16403 0.20993 0.21652 0.21994 0.22008 0.22305 0.23517 0.23612 0.24034 0.24726 0.24787 0.24993 0.25009 0.25057 0.25565 0.26081 0.26878 0.28600 0.33460 0.33555 0.33891 0.34234 0.34281 0.34302 0.34425 0.34537 0.34658 0.34690 0.34846 0.34904 0.34910 0.34920 0.35051 0.35787 0.37426 0.38595 0.39305 0.39953 0.40722 0.41393 0.41708 0.42591 0.45244 0.45586 0.45670 0.46039 0.46509 0.47926 0.48238 0.48738 0.49328 0.49894 0.50382 0.55776 0.59432 0.90953 1.00935 RFO step: Lambda=-7.60096740D-08. 1 2 0.00112822 0.00000095 0.00000082 0.00000014 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 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 2.62804 2.80361 2.65645 1.87968 2.37232 2.37562 2.60487 2.55914 2.75441 2.73927 2.70530 2.72896 2.64488 2.82564 2.71050 2.81667 2.64867 2.83389 2.06030 2.64089 2.06289 2.68698 2.68864 2.68939 2.06875 2.06897 2.66661 2.06954 2.66170 2.06817 2.67191 2.07029 2.67577 2.07067 2.07059 2.08448 2.07662 2.08477 2.00800 1.89149 2.09121 2.02698 2.08116 2.17500 2.14319 2.06233 2.07664 2.08401 2.12962 2.06956 2.11339 2.04221 2.12755 2.09046 2.16321 2.02933 2.10546 2.06964 2.10808 2.09918 2.07634 2.10762 2.13325 2.07813 2.07181 2.10873 2.07205 2.10238 2.10835 2.09026 2.08455 2.10470 2.10684 2.07149 2.10520 2.05479 2.12320 2.09900 1.95647 2.22772 2.14101 1.97792 2.16086 2.09880 2.08947 2.09490 2.09921 2.09134 2.09263 2.08664 2.09728 2.09926 1.92319 1.82486 1.92685 1.94352 1.90298 1.94174 -0.05159 -3.10778 -1.07429 3.11870 1.02875 -0.00378 3.13697 -0.05325 3.13748 -0.00231 -3.13513 0.06753 -3.12358 -3.06321 0.02886 -0.02761 3.11078 3.10248 -0.04231 0.01642 -3.13589 -3.11334 0.01753 3.02945 -0.09089 -0.06493 3.09792 -0.02343 3.11611 3.12125 -0.02240 3.14008 -0.00242 -0.00468 3.13600 0.04088 -3.09862 -3.10992 0.03377 -2.93879 0.20122 0.21165 -2.93153 0.05638 -3.09315 -3.10488 0.02877 -0.77471 2.45341 2.38746 -0.66761 -0.02647 3.12255 3.12604 -0.00813 -3.14033 0.02048 0.00284 -3.11954 3.13834 -0.00293 -0.00478 3.13714 -0.01038 3.12381 3.13929 -0.00970 0.00148 -3.13546 3.12425 -0.01269 0.00240 -3.13774 -3.13953 0.00352 -0.00391 3.13987 3.13301 -0.00640 0.00198 3.14139 -3.14107 -0.00166 0.00007 -0.00001 0.00001 0.00001 0.00007 0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00002 0.00004 0.00001 0.00003 0.00001 0.00003 0.00004 0.00001 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00001 0.00006 -0.00005 0.00003 0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00009 -0.00010 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00008 0.00002 -0.00003 0.00000 -0.00003 0.00011 -0.00020 0.00010 -0.00022 0.00004 -0.00014 -0.00015 0.00018 -0.00011 0.00021 0.00005 -0.00002 0.00001 -0.00006 -0.00013 0.00001 -0.00009 0.00005 0.00024 -0.00004 -0.00007 -0.00035 0.00008 -0.00007 0.00015 0.00000 0.00027 -0.00007 0.00020 -0.00015 -0.00013 0.00003 0.00005 0.00021 0.00016 0.00031 -0.00002 0.00014 -0.00016 0.00008 0.00010 0.00033 0.00031 0.00024 0.00004 -0.00003 -0.00010 -0.00001 -0.00024 -0.00014 0.00006 0.00002 -0.00009 -0.00013 -0.00010 0.00011 0.00005 0.00026 0.00025 0.00016 0.00001 -0.00008 0.00007 0.00004 0.00011 0.00007 0.00000 0.00010 -0.00021 -0.00011 -0.00002 -0.00006 0.00002 -0.00002 -0.00002 0.00002 -0.00012 -0.00008 0.00006 0.00002 0.00000 0.00001 0.00005 0.00001 0.00002 0.00005 -0.00004 -0.00005 -0.00002 -0.00007 0.00004 -0.00008 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00007 -0.00007 0.00000 -0.00001 0.00001 0.00005 -0.00005 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00025 0.00024 -0.00001 0.00007 -0.00006 0.00000 -0.00004 0.00004 -0.00007 0.00005 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00007 -0.00002 0.00008 -0.00006 -0.00003 0.00006 -0.00002 -0.00006 -0.00003 0.00011 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00007 -0.00002 0.00006 0.00013 -0.00007 -0.00175 -0.00169 -0.00177 0.00001 0.00041 0.00008 -0.00027 -0.00012 -0.00054 0.00001 0.00036 -0.00001 0.00034 -0.00006 0.00000 -0.00004 0.00003 -0.00025 -0.00032 -0.00028 -0.00034 0.00012 0.00022 -0.00022 -0.00013 0.00002 -0.00002 -0.00003 -0.00008 0.00161 0.00206 0.00167 0.00212 0.00007 0.00011 0.00051 0.00056 0.00074 0.00059 0.00032 0.00016 0.00001 -0.00011 -0.00008 -0.00021 -0.00057 -0.00077 -0.00047 -0.00067 0.00004 0.00000 0.00011 0.00006 -0.00004 0.00002 0.00012 0.00017 0.00006 -0.00011 -0.00009 -0.00026 0.00008 0.00013 0.00021 0.00025 -0.00009 -0.00004 -0.00014 -0.00009 0.00002 -0.00004 0.00020 0.00014 0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00007 0.00004 0.00009 0.00000 0.00003 0.00001 0.00007 0.00005 0.00004 0.00006 0.00000 -0.00005 0.00001 -0.00006 0.00006 -0.00004 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00009 -0.00011 -0.00001 -0.00001 0.00002 0.00009 -0.00006 0.00000 -0.00001 0.00003 -0.00002 0.00005 0.00004 -0.00009 0.00003 -0.00024 0.00021 0.00001 0.00008 -0.00009 0.00000 -0.00003 0.00003 -0.00009 0.00007 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00012 0.00011 -0.00002 0.00009 -0.00008 0.00001 0.00002 -0.00003 0.00003 -0.00013 0.00012 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00006 0.00004 0.00006 -0.00007 -0.00002 0.00005 0.00022 -0.00006 -0.00178 -0.00168 -0.00180 0.00012 0.00021 0.00019 -0.00049 -0.00008 -0.00068 -0.00014 0.00054 -0.00012 0.00056 0.00000 -0.00002 -0.00002 -0.00004 -0.00038 -0.00031 -0.00037 -0.00030 0.00036 0.00018 -0.00030 -0.00047 0.00010 -0.00009 0.00012 -0.00008 0.00189 0.00198 0.00187 0.00197 -0.00007 0.00014 0.00056 0.00077 0.00091 0.00090 0.00030 0.00029 -0.00014 -0.00003 0.00001 0.00012 -0.00026 -0.00053 -0.00043 -0.00070 -0.00006 -0.00001 -0.00013 -0.00008 0.00003 0.00004 0.00003 0.00005 -0.00003 0.00001 -0.00004 0.00000 0.00033 0.00028 0.00022 0.00017 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00007 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 2.62813 2.80361 2.65648 1.87970 2.37239 2.37567 2.60491 2.55921 2.75441 2.73922 2.70531 2.72889 2.64494 2.82560 2.71047 2.81671 2.64868 2.83388 2.06030 2.64090 2.06289 2.68700 2.68862 2.68941 2.06875 2.06897 2.66660 2.06956 2.66173 2.06817 2.67190 2.07029 2.67578 2.07066 2.07060 2.08450 2.07663 2.08477 2.00803 1.89140 2.09110 2.02697 2.08115 2.17501 2.14327 2.06228 2.07664 2.08399 2.12965 2.06954 2.11344 2.04226 2.12746 2.09049 2.16297 2.02954 2.10546 2.06973 2.10799 2.09918 2.07630 2.10765 2.13316 2.07820 2.07182 2.10870 2.07205 2.10241 2.10835 2.09025 2.08455 2.10470 2.10673 2.07160 2.10518 2.05488 2.12312 2.09901 1.95649 2.22769 2.14104 1.97779 2.16098 2.09878 2.08948 2.09492 2.09921 2.09137 2.09261 2.08666 2.09729 2.09923 1.92313 1.82490 1.92691 1.94345 1.90296 1.94179 -0.05137 -3.10783 -1.07607 3.11702 1.02695 -0.00366 3.13718 -0.05306 3.13699 -0.00239 -3.13582 0.06739 -3.12304 -3.06334 0.02941 -0.02762 3.11076 3.10245 -0.04235 0.01603 -3.13621 -3.11371 0.01724 3.02980 -0.09071 -0.06523 3.09745 -0.02333 3.11602 3.12137 -0.02248 -3.14122 -0.00044 -0.00281 3.13797 0.04081 -3.09848 -3.10935 0.03454 -2.93789 0.20212 0.21195 -2.93123 0.05623 -3.09319 -3.10487 0.02890 -0.77497 2.45287 2.38703 -0.66831 -0.02652 3.12254 3.12591 -0.00821 -3.14030 0.02052 0.00287 -3.11950 3.13831 -0.00292 -0.00482 3.13714 -0.01005 3.12410 3.13951 -0.00953 0.00147 -3.13546 3.12422 -0.01271 0.00243 -3.13767 -3.13954 0.00354 -0.00391 3.13986 3.13301 -0.00641 0.00197 3.14138 -3.14112 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.006419 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.856076e-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 1 1 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 20 20 21 21 22 23 23 23 19 23 18 33 18 19 7 9 7 8 12 10 11 18 11 13 14 19 24 15 25 16 17 15 26 27 20 28 21 29 22 30 22 31 32 34 35 36 1.3907 1.4836 1.4057 0.9947 1.2554 1.2571 1.3784 1.3542 1.4576 1.4496 1.4316 1.4441 1.3996 1.4953 1.4343 1.4905 1.4016 1.4996 1.0903 1.3975 1.0916 1.4219 1.4228 1.4232 1.0947 1.0948 1.4111 1.0952 1.4085 1.0944 1.4139 1.0955 1.416 1.0957 1.0957 1.1031 1.0989 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 18 7 7 7 8 5 5 6 6 6 11 5 5 11 7 7 14 8 8 9 6 6 15 9 9 16 10 10 15 12 12 14 13 13 20 13 13 21 2 2 3 1 1 4 16 16 22 17 17 22 20 20 21 1 1 1 34 34 35 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 33 9 8 12 12 6 10 10 11 18 18 11 13 13 14 19 19 9 24 24 15 25 25 16 17 17 15 26 26 14 27 27 20 28 28 21 29 29 3 8 8 4 10 10 22 30 30 22 31 31 21 32 32 34 35 36 35 36 36 115.0498 108.3742 119.8177 116.1371 119.2415 124.6182 122.7955 118.1631 118.9829 119.4047 122.018 118.5771 121.0882 117.0102 121.8996 119.7746 123.9428 116.2722 120.6338 118.5819 120.7842 120.2741 118.9653 120.7577 122.2262 119.0681 118.7057 120.8211 118.7199 120.4574 120.7995 119.7631 119.436 120.5902 120.7131 118.6878 120.6189 117.7308 121.6503 120.2638 112.0974 127.6388 122.6706 113.3265 123.8084 120.2526 119.7179 120.029 120.2761 119.8252 119.8986 119.5558 120.1654 120.2787 110.1905 104.5567 110.4001 111.3555 109.0326 111.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 19 19 19 33 33 9 9 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 6 6 18 18 6 6 11 11 5 5 13 13 5 5 11 11 7 7 19 19 7 7 14 14 6 6 25 25 9 9 17 17 9 9 16 16 10 10 26 26 13 13 28 28 13 13 29 29 16 16 30 30 17 17 31 1 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 19 19 23 23 23 18 18 7 7 9 9 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 10 34 35 36 3 8 6 10 11 13 5 10 5 10 11 18 11 18 15 25 15 25 14 19 14 19 9 24 9 24 2 3 2 3 8 24 8 24 16 17 16 17 15 26 15 26 1 4 1 4 14 27 14 27 20 28 20 28 21 29 21 29 12 27 12 27 22 30 22 30 22 31 22 31 21 32 21 32 20 32 20 -2.9558 -178.0625 -61.5523 178.6885 58.9431 -0.2167 179.7353 -3.051 179.7643 -0.1325 -179.63 3.8692 -178.9681 -175.5092 1.6535 -1.5822 178.2347 177.7587 -2.4244 0.9407 -179.6735 -178.3813 1.0046 173.5745 -5.2074 -3.7203 177.4978 -1.3425 178.5399 178.8343 -1.2833 -180.0864 -0.1388 -0.2681 179.6796 2.3422 -177.5376 -178.1852 1.9351 -168.3805 11.529 12.1264 -167.9641 3.2303 -177.2246 -177.8966 1.6485 -44.3877 140.5698 136.7914 -38.2511 -1.5165 178.9088 179.1088 -0.4659 -179.9274 1.1733 0.1627 -178.7366 179.8136 -0.1678 -0.2737 179.7449 -0.5947 178.9813 179.8681 -0.5559 0.0849 -179.6484 179.0061 -0.7271 0.1375 -179.7792 -179.8818 0.2015 -0.224 179.9011 179.5084 -0.3665 0.1134 179.9882 -179.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.840212 0.000000 7.356919 2.230309 0.000000 2.266396 8.002182 7.631840 0.000000 3.319832 4.957874 5.188202 3.449665 0.000000 4.455938 3.693581 3.015673 4.654417 2.469958 0.000000 3.193816 4.790709 4.427843 3.357836 1.388928 1.427380 0.000000 5.512492 2.359809 2.451929 5.720171 2.824605 1.436627 2.439172 0.000000 4.568637 4.106656 4.871384 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-4.7962 1.9931 -11.5945 9.0606 7.3476 -16.4082 -4.7962 1.9931 -11.5945 -37.0961 19.1144 37.6430 -48.6212 -23.1774 -8.9979 -26.9159 18.8972 47.4214 -4.6299 -4862.0558 -3639.5020 -419.7085 -23.3496 126.7598 -420.5822 -149.6746 125.2128 -55.1750 -1621.3813 -1064.3203 -831.8865 -77.2392 26.0187 -25.1433 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.602115 0.000000 7.369877 2.308862 0.000000 2.324194 8.512620 7.836861 0.000000 2.858355 5.002951 5.231678 4.033393 0.000000 4.391347 3.769262 3.039532 4.889831 2.490203 0.000000 3.006632 4.865453 4.480796 3.673173 1.378438 1.457572 0.000000 5.309613 2.406935 2.470717 6.113406 2.847536 1.449560 2.467234 0.000000 4.079658 4.126857 4.921907 5.375707 1.354240 2.842468 2.364423 2.462129 0.000000 2.415482 6.197186 5.455165 2.434580 2.421689 2.499956 1.444101 3.793867 3.669421 0.000000 5.169601 2.694573 3.679085 6.299055 2.428429 2.460149 2.780476 1.399611 1.434336 4.224426 0.000000 5.095317 4.443171 2.910369 5.131366 3.770859 1.431585 2.492501 2.551173 4.270065 2.856891 3.801071 0.000000 4.627253 5.031289 6.228857 6.122391 2.426732 4.332343 3.708062 3.835745 1.490517 4.844307 2.557037 5.758112 0.000000 3.561292 6.583484 5.348145 2.925486 3.699103 2.848141 2.461754 4.295215 4.823244 1.401617 5.080348 2.452576 6.116682 0.000000 4.764348 5.834101 4.242051 4.328576 4.224151 2.453492 2.848940 3.810170 5.063024 2.456412 4.910307 1.397497 6.498676 1.423163 0.000000 6.046376 4.920228 6.563035 7.503978 3.734551 5.248664 4.904923 4.410699 2.550246 6.147447 3.017595 6.665351 1.421889 7.351725 7.572703 0.000000 4.096914 6.400784 7.424118 5.729287 2.807841 5.156075 4.180867 4.968588 2.511284 4.986932 3.825342 6.525672 1.422768 6.366444 7.024743 2.447324 0.000000 6.740099 1.405733 1.255379 7.445702 4.341486 2.575922 3.867272 1.495265 3.819165 5.072346 2.489349 3.057371 5.045088 5.291628 4.453801 5.315827 6.294661 0.000000 1.390700 7.460914 6.916377 1.257124 2.934309 3.907596 2.598600 5.065177 4.287097 1.499628 5.200679 4.352950 5.109926 2.464584 3.794255 6.508948 4.823813 6.439426 0.000000 6.847262 6.201967 7.950465 8.378311 4.881150 6.617708 6.149432 5.819809 3.839525 7.293187 4.424640 8.041590 2.460716 8.565393 8.892308 1.411108 2.823561 6.698723 7.450791 0.000000 5.206419 7.428412 8.672013 6.834615 4.213097 6.542266 5.587278 6.250610 3.811704 6.344551 5.007889 7.923961 2.459581 7.734860 8.428686 2.823332 1.408513 7.496302 6.034198 2.445238 0.000000 6.498785 7.350071 8.909501 8.093191 5.078959 7.177431 6.440679 6.615135 4.337191 7.383839 5.256132 8.600187 2.847048 8.739276 9.276216 2.449648 2.449463 7.676527 7.254623 1.413913 1.415959 0.000000 1.483605 8.999930 8.849948 2.713271 4.131291 5.861918 4.452335 6.744169 5.261549 3.772056 6.479743 6.541052 5.497395 4.787474 6.093783 6.878144 4.623943 8.193385 2.425348 7.444579 5.431319 6.825338 0.000000 6.140641 2.265218 3.915527 7.358147 3.411391 3.443948 3.870128 2.146545 2.201529 5.313863 1.090265 4.689894 2.799592 6.149658 5.890624 2.717610 4.192927 2.660460 6.257807 4.064706 5.166102 5.121186 7.393630 0.000000 6.158345 4.113385 2.154701 6.201561 4.661088 2.180534 3.478512 2.793947 4.936655 3.948399 4.178776 1.091633 6.416874 3.445870 2.169106 7.161811 7.325584 2.719748 5.443933 8.566470 8.701372 9.258314 7.613457 4.890962 0.000000 3.807779 7.671629 6.352785 2.639012 4.569233 3.942803 3.448445 5.389584 5.780776 2.153513 6.141707 3.442785 6.992691 1.094734 2.191647 8.279047 7.086494 6.366095 2.620054 9.436214 8.408288 9.499925 4.783514 7.218879 4.349914 0.000000 5.674981 6.517846 4.651609 4.994983 5.318206 3.445517 3.943679 4.706162 6.138677 3.439771 5.898507 2.161197 7.584105 2.180734 1.094849 8.631638 8.117814 5.113190 4.644863 9.964348 9.520807 10.368237 6.928641 6.833194 2.499310 2.516183 0.000000 6.692009 4.080249 5.930373 8.037224 4.115219 5.116173 5.080041 4.042300 2.794465 6.434957 2.709997 6.473732 2.193575 7.512412 7.528595 1.095155 3.448654 4.682882 7.017045 2.162006 3.918170 3.432087 7.666030 2.072914 6.814421 8.507032 8.540345 0.000000 3.055844 6.771151 7.470279 4.744008 2.416742 4.888359 3.696231 5.010439 2.677115 4.238586 4.094860 6.159120 2.161285 5.639710 6.461037 3.427553 1.094430 6.440799 3.863574 3.917661 2.190766 3.451646 3.534023 4.694499 7.061720 6.259327 7.538027 4.340604 0.000000 7.927977 6.461410 8.402013 9.431526 5.855134 7.397739 7.068855 6.456954 4.721158 8.272808 5.075858 8.802296 3.450098 9.505529 9.739038 2.173519 3.919088 7.152807 8.502552 1.095549 3.439781 2.179391 8.539740 4.514695 9.234473 10.409255 10.792456 2.479965 5.013131 0.000000 5.264542 8.454928 9.589106 6.874889 4.848665 7.280050 6.186727 7.138936 4.682939 6.744276 5.963499 8.613358 3.450086 8.145187 8.979435 3.919079 2.172507 8.444956 6.194948 3.438774 1.095749 2.179997 5.183101 6.202227 9.458635 8.706718 10.058764 5.013904 2.527847 4.346491 0.000000 7.387340 8.329888 9.965591 8.978369 6.146486 8.272768 7.515170 7.697879 5.432865 8.414087 6.329389 9.694803 3.942758 9.782350 10.355387 3.442479 3.442619 8.725185 8.195225 2.180989 2.184045 1.095710 7.563703 6.133524 10.352658 10.511395 11.448130 4.333361 4.361674 2.512768 2.514621 0.000000 8.509179 0.994686 2.356153 9.350149 5.960960 4.518131 5.724939 3.260765 5.119566 6.999396 3.686155 4.965226 6.010925 7.251392 6.360005 5.822624 7.387186 1.961380 8.320115 7.055080 8.389885 8.251994 9.926834 3.225364 4.434178 8.322230 6.920179 4.920912 7.764093 7.222627 9.425187 9.203807 0.000000 2.132484 9.296325 9.238998 2.730445 4.301961 6.214825 4.762297 7.053149 5.396142 4.129189 6.699021 6.948793 5.486242 5.186156 6.515850 6.823776 4.511887 8.534135 2.726611 7.293881 5.196817 6.594569 1.103062 7.590795 8.032811 5.169249 7.365234 7.657902 3.457480 8.380407 4.868062 7.278041 10.245287 0.000000 2.056259 9.134227 9.177744 3.778873 4.409263 6.286653 4.916569 7.007579 5.355637 4.471056 6.598739 7.083209 5.394298 5.560280 6.777060 6.709083 4.401721 8.443753 3.303650 7.149637 5.048334 6.434975 1.098902 7.419192 8.120479 5.656243 7.650372 7.558796 3.378764 8.230876 4.710056 7.104340 10.071062 1.818558 0.000000 2.135230 9.720712 9.349123 2.661457 4.965096 6.382443 5.039603 7.408017 6.171705 4.100344 7.303188 6.854656 6.532964 4.845197 6.204406 7.929107 5.715058 8.810987 2.710933 8.535598 6.530910 7.926305 1.103214 8.262329 7.922852 4.605517 6.908771 8.678583 4.623639 9.630671 6.251393 8.654910 10.613150 1.796528 1.817575 0.000000 0.2693375 0.2322302 0.1273377 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= 249 249 249 249 249 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 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= 13530 NPrTT= 70647 LenC2= 11636 LenP2D= 37024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.67045770091 -1047.78458397418 -0.114126273274 -1047.86922297464 -0.084639000454 -1047.29903100788 0.570191966761 -1047.99308844068 -0.694057432804 -1048.03928354046 -0.046195099775 -1048.04234530454 -0.003061764086 -1048.04243512512 -0.000089820575 -1048.04247723375 -0.000042108632 -1048.04248303182 -0.000005798073 -1048.04258692623 -0.000103894410 -1048.04259352739 -0.000006601158 -1048.04259081062 0.000002716770 -1048.04259382690 -0.000003016279 -1048.04259393761 -0.000000110712 -1048.04259393853 -0.000000000922 -1048.04259393875 -0.000000000218 -1048.04259393875 -0.000000000002 -1048.04259393885 -0.000000000095 -1048.04259394 19 1.044171428945e+03 -6.002130241835e+03 2.132181042387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. -5.76186834e-01 4.23615734e-01 6.64354803e-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 8 8 8 8 7 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 0.002104008 0.010910836 0.015675872 -0.029616034 0.009431923 -0.002053829 0.064373667 0.030535247 0.008902631 -0.007442914 -0.029216885 -0.062035330 0.015211211 -0.012456869 -0.000434764 0.005354742 0.005644219 0.000929417 -0.004677254 -0.009906098 -0.000034608 0.016256729 0.011140263 0.000303240 -0.007640341 0.011192410 0.001558464 -0.015131854 -0.001329178 -0.003195693 -0.019251449 -0.011631583 -0.003023773 -0.007595655 0.021091456 0.002406324 0.011595394 0.004812830 -0.000593865 0.015327570 0.004725329 -0.001310506 0.014209876 -0.010341298 -0.002016754 -0.000848511 0.006524123 -0.000759400 0.005346555 -0.006413601 0.003313627 -0.045549629 -0.023348987 -0.005504954 0.005395297 0.027428520 0.046591923 -0.008135980 0.004378469 -0.005656715 0.000602903 -0.008551419 0.005672837 -0.010752282 -0.003701593 -0.000281509 0.000693614 -0.003340649 0.006252298 0.003341173 -0.000515077 0.000223930 -0.000566790 -0.004673504 -0.000294198 0.000365907 -0.002203653 -0.000398180 0.001976036 0.001964465 0.000107787 0.001190466 0.003636612 -0.002430690 0.002612291 0.000408441 0.000578328 -0.003342959 0.001607204 -0.002506710 -0.000909939 -0.003509933 0.002548452 -0.004177893 -0.001784061 0.000124752 0.003810223 -0.005533276 0.000079825 -0.004583679 -0.004727421 -0.001595322 -0.001156545 -0.006754546 0.001796523 0.001612043 -0.005492717 -0.002939428 0.064373667 0.013890166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.06006425120 -1048.06041356735 -0.000349316154 -1048.06041531605 -0.000001748693 -1048.06056803988 -0.000152723832 -1048.06056629326 0.000001746621 -1048.06056949772 -0.000003204463 -1048.06057302469 -0.000003526967 -1048.06057344084 -0.000000416153 -1048.06057345123 -0.000000010386 -1048.06057345162 -0.000000000398 -1048.06057345180 -0.000000000178 -1048.06057345181 -0.000000000012 -1048.06057345 12 1.043085354501e+03 -5.977698622938e+03 2.120633050039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.825180 -18.805584 -18.784046 -18.757935 -14.010813 -10.058156 -10.029983 -9.965696 -9.965195 -9.958346 -9.948710 -9.946464 -9.937516 -9.935494 -9.927594 -9.925599 -9.924852 -9.920878 -9.916890 -9.915701 -9.914891 -9.912691 -9.907564 -1.033313 -1.007202 -0.951409 -0.927167 -0.887083 -0.797294 -0.781633 -0.768823 -0.718738 -0.707985 -0.682304 -0.677220 -0.656947 -0.637791 -0.599178 -0.592057 -0.568431 -0.549971 -0.540749 -0.514366 -0.498535 -0.482400 -0.479313 -0.463932 -0.438843 -0.435894 -0.430125 -0.419680 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0.465821 0.476835 0.483493 0.490757 0.498736 0.516440 0.534828 0.548803 0.556628 0.561778 0.573385 0.583763 0.589287 0.611650 0.614722 0.619035 0.631195 0.638777 0.645576 0.651636 0.657746 0.671736 0.680167 0.704518 0.711765 0.718795 0.742906 0.748298 0.775949 0.779108 0.786019 0.808126 0.810997 0.831054 0.848907 0.856607 0.879280 0.897886 0.908927 0.911775 0.926904 0.948701 0.950493 0.960681 0.969838 0.983426 0.994777 1.012853 1.020739 1.044166 1.049709 1.060348 1.082116 1.091900 1.098615 1.120774 1.139701 1.155098 1.178609 1.191771 1.198728 1.223137 1.245676 1.272934 1.300090 1.327350 1.338817 1.436186 1.444309 1.490103 1.497900 1.597844 1.657546 1.722760 1.734410 22.239421 22.406727 22.466795 22.496709 22.504633 22.526040 22.547464 22.553761 22.593714 22.610571 22.628292 22.678548 22.690194 22.704422 22.722627 22.754741 22.774025 22.783713 31.561171 41.447978 41.498741 41.533949 41.551900 29.116110 29.115832 29.116806 29.117096 22.044336 15.956352 15.955613 15.952964 15.953450 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4.716830 5.052167 5.366976 5.169707 57.412891 57.408215 57.407181 57.406020 57.394430 57.404662 57.406554 57.405609 57.400848 57.401892 57.405023 57.399455 57.403305 57.398899 57.396999 57.393801 57.381080 57.379753 80.068929 105.852905 105.850430 105.840531 105.840934 1.043085354501D+03 PT8541.700S 2018-03-14T03:46:34.000+01:00 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 O O O O N 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 -0.244490 -0.442086 -0.224804 -0.186335 0.006802 0.318883 -0.290060 0.165821 0.027939 0.355471 -0.399982 -0.376684 0.341718 -0.405242 -0.250519 -0.400211 -0.396176 0.121388 0.083108 -0.239020 -0.226315 -0.236928 -0.502784 0.297852 0.297495 0.252992 0.238950 0.250157 0.259620 0.232520 0.232041 0.234515 0.389684 0.242882 0.231198 0.240601 0.00000 -10.05816 -10.02998 -9.96570 -9.96519 -9.95835 -9.94871 -9.94646 -9.93752 -9.93549 -9.92759 -9.92560 -9.92485 -9.92088 -9.91689 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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 -18.82518 -18.80558 -18.78405 -18.75794 -14.01081 -10.05816 -10.02998 -9.96570 -9.96519 -9.95835 -9.94871 -9.94646 -9.93752 -9.93549 -9.92759 -9.92560 -9.92485 -9.92088 -9.91689 -9.91570 -9.91489 -9.91269 -9.90756 -1.03331 -1.00720 -0.95141 -0.92717 -0.88708 -0.79729 -0.78163 -0.76882 -0.71874 -0.70799 -0.68230 -0.67722 -0.65695 -0.63779 -0.59918 -0.59206 -0.56843 -0.54997 -0.54075 -0.51437 -0.49854 -0.48240 -0.47931 -0.46393 -0.43884 -0.43589 -0.43013 -0.41968 -0.41623 -0.41458 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85923 0.95649 0.89265 1.20061 1.03802 1.16794 0.38997 0.23601 0.36933 1.13235 0.85939 0.95201 0.89412 1.13793 1.04178 1.26732 0.37097 0.26907 0.51609 1.13253 0.85915 0.97466 0.86721 1.12807 1.22728 1.01965 0.29517 0.36758 0.38214 1.13254 0.85915 0.97540 0.86452 1.06838 1.21595 1.08884 0.35365 0.34784 0.33914 1.15973 0.83023 0.88495 0.77129 0.92799 1.17589 0.82475 -0.11044 0.28350 0.26795 1.17433 0.81375 0.75147 0.46996 0.92266 0.90671 0.77742 -0.15132 -0.18857 0.21000 1.17436 0.81367 0.76028 0.44924 0.88195 0.91557 0.78171 0.07863 0.15270 0.21732 1.17433 0.81381 0.74898 0.47926 0.93924 0.87944 0.79048 -0.14986 -0.07416 0.23274 1.17439 0.81377 0.76736 0.41270 0.90439 0.90778 0.75961 -0.08376 0.06283 0.21800 1.17432 0.81378 0.75359 0.45767 0.92936 0.88391 0.79718 -0.19201 -0.09317 0.21236 1.17435 0.81380 0.75032 0.60934 0.95061 0.93533 0.73376 0.12579 0.06818 0.21364 1.17437 0.81396 0.75444 0.58753 0.90148 0.97875 0.73497 0.02916 0.18135 0.21838 1.17436 0.81381 0.75406 0.46318 0.90094 0.92107 0.78043 -0.15608 -0.19597 0.21485 1.17441 0.81395 0.75555 0.59308 0.93662 0.93527 0.73171 0.12464 0.10756 0.21758 1.17440 0.81408 0.75434 0.54503 0.94545 0.91530 0.74767 0.13264 -0.02486 0.24017 1.17438 0.81399 0.75115 0.56279 0.91707 0.93741 0.75879 0.03481 0.18030 0.24392 1.17439 0.81394 0.75467 0.56952 0.95623 0.91544 0.73550 0.11883 0.11213 0.21846 1.17464 0.81375 0.80260 0.26362 0.79537 0.91515 0.72592 0.06757 0.15012 0.17228 1.17459 0.81375 0.79883 0.30556 0.76313 0.91523 0.77052 0.14768 0.07864 0.11173 1.17441 0.81410 0.75367 0.53214 0.93188 0.91743 0.75691 0.11871 0.00519 0.24266 1.17441 0.81411 0.75414 0.53329 0.91414 0.93843 0.75325 -0.05467 0.15419 0.24745 1.17443 0.81414 0.75742 0.53402 0.93536 0.91517 0.74584 0.10585 0.01804 0.23710 1.17437 0.81433 0.75221 0.67134 0.97606 0.67602 0.97749 0.20392 0.05714 0.20254 0.51149 0.21290 0.50720 0.18934 0.51155 0.21913 0.51456 0.24645 0.51847 0.25904 0.50974 0.20108 0.51594 0.25602 0.51597 0.25641 0.51562 0.25314 0.47047 0.13846 0.50975 0.24634 0.51319 0.25489 0.50952 0.24702 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 O O O O N 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 -0.242692 -0.441036 -0.253433 -0.245406 -0.015828 0.313596 -0.225417 0.165744 0.062940 0.263013 -0.375114 -0.374394 0.329359 -0.390369 -0.244205 -0.374600 -0.369116 0.118970 0.120342 -0.247105 -0.228752 -0.237373 -0.505432 0.275607 0.303456 0.269323 0.238984 0.222490 0.289172 0.228049 0.227617 0.231237 0.391072 0.243912 0.231928 0.243462 0.00000 -1.00430882e+00 4.21160348e-01 5.73583814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5527 1.0705 1.4579 3.1285 -118.7119 -114.4946 -138.5091 0.7341 3.6465 -7.5331 5.1933 9.4106 -14.6039 0.7341 3.6465 -7.5331 -81.6185 6.8461 26.8977 -91.3568 13.7522 13.2466 -15.2074 11.8834 46.5246 -18.8107 -4961.8402 -3890.7616 -265.5485 16.0028 151.6740 -337.9601 -46.9951 150.6676 46.8646 -1776.3282 -1103.3755 -833.2767 -70.7813 110.5736 -53.2445 0 -1048.0605735 6.018E-9 2.483E-5 3.8610953,6.9965764,-10.8576717,0.5457505,2.7110661,-5.6006707 C01 [X(C18H13N1O4)] -1.0043088 0.4211603 0.5735838 @ -0.000081758 -0.000030257 0.000023364 -0.000020919 -0.000004568 0.000012963 0.000056018 0.000034875 -0.000026462 0.000014043 -0.000038980 -0.000037427 -0.000011167 -0.000054325 0.000017307 -0.000006251 -0.000001162 0.000031688 0.000048152 0.000013056 -0.000064692 0.000045825 0.000018140 -0.000010433 0.000019295 0.000033153 0.000045541 -0.000052680 -0.000008921 0.000001303 -0.000022735 0.000010256 -0.000031892 -0.000009435 0.000003078 0.000002218 -0.000020774 -0.000035450 -0.000017200 0.000040736 0.000033180 0.000017031 0.000003418 -0.000019418 -0.000000610 -0.000032139 0.000002144 -0.000003879 0.000028353 0.000041644 -0.000008789 -0.000042767 -0.000061683 0.000032889 0.000050275 0.000077175 0.000008201 0.000003861 0.000001830 -0.000001224 -0.000020429 -0.000013228 -0.000002140 0.000011478 0.000003929 -0.000001231 0.000020830 0.000022175 0.000019592 -0.000004107 -0.000012758 0.000002545 -0.000002973 0.000005584 -0.000001221 -0.000006537 -0.000007975 0.000003381 -0.000001090 0.000001021 -0.000001645 0.000015407 0.000001747 0.000001914 -0.000012605 -0.000010808 0.000002835 0.000000624 0.000000456 -0.000000844 -0.000002726 0.000004508 0.000000924 -0.000001447 0.000000294 -0.000002570 0.000010575 0.000005653 -0.000004700 -0.000009549 -0.000003017 0.000003352 -0.000002942 -0.000004957 0.000001168 -0.000003861 -0.000006391 -0.000011258 294.1968999999998 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000272835 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13999.inp" -scrdir="/scratch/" chk=000272835-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 000272835 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 16 16 16 16 14 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 15.9949146 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 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 0 0 0 0 2 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 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| 0.000153 0.000041 0.056976 0.015168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.997096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.9196705815 256 604 256 80 80 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.602115 0.000000 7.369877 2.308862 0.000000 2.324195 8.512619 7.836860 0.000000 2.858355 5.002950 5.231678 4.033393 0.000000 4.391348 3.769261 3.039532 4.889831 2.490203 0.000000 3.006633 4.865452 4.480796 3.673173 1.378437 1.457572 0.000000 5.309612 2.406934 2.470717 6.113405 2.847535 1.449559 2.467233 0.000000 4.079658 4.126857 4.921907 5.375706 1.354240 2.842468 2.364422 2.462129 0.000000 2.415482 6.197185 5.455164 2.434580 2.421689 2.499956 1.444102 3.793867 3.669420 0.000000 5.169601 2.694572 3.679085 6.299056 2.428429 2.460149 2.780476 1.399610 1.434337 4.224427 0.000000 5.095317 4.443171 2.910369 5.131365 3.770859 1.431585 2.492501 2.551173 4.270065 2.856890 3.801071 0.000000 4.627254 5.031289 6.228857 6.122391 2.426732 4.332343 3.708063 3.835745 1.490518 4.844308 2.557037 5.758112 0.000000 3.561292 6.583484 5.348145 2.925485 3.699103 2.848142 2.461754 4.295215 4.823244 1.401617 5.080348 2.452576 6.116682 0.000000 4.764348 5.834101 4.242051 4.328575 4.224150 2.453492 2.848939 3.810169 5.063024 2.456411 4.910307 1.397497 6.498676 1.423163 0.000000 6.046376 4.920228 6.563035 7.503977 3.734551 5.248664 4.904922 4.410699 2.550246 6.147447 3.017596 6.665351 1.421889 7.351725 7.572703 0.000000 4.096914 6.400784 7.424117 5.729287 2.807841 5.156075 4.180866 4.968587 2.511284 4.986932 3.825342 6.525671 1.422768 6.366444 7.024742 2.447323 0.000000 6.740099 1.405733 1.255379 7.445702 4.341485 2.575921 3.867271 1.495266 3.819165 5.072346 2.489348 3.057372 5.045088 5.291628 4.453801 5.315828 6.294661 0.000000 1.390700 7.460913 6.916376 1.257124 2.934308 3.907596 2.598600 5.065176 4.287096 1.499628 5.200679 4.352949 5.109926 2.464583 3.794255 6.508947 4.823812 6.439425 0.000000 6.847263 6.201967 7.950465 8.378312 4.881150 6.617708 6.149432 5.819809 3.839525 7.293187 4.424641 8.041591 2.460716 8.565393 8.892308 1.411108 2.823562 6.698723 7.450791 0.000000 5.206419 7.428411 8.672013 6.834615 4.213097 6.542266 5.587278 6.250609 3.811704 6.344552 5.007890 7.923961 2.459581 7.734860 8.428686 2.823331 1.408513 7.496301 6.034198 2.445238 0.000000 6.498785 7.350071 8.909501 8.093192 5.078959 7.177431 6.440679 6.615135 4.337191 7.383840 5.256133 8.600188 2.847048 8.739276 9.276217 2.449648 2.449464 7.676527 7.254623 1.413913 1.415959 0.000000 1.483605 8.999929 8.849948 2.713271 4.131291 5.861918 4.452335 6.744168 5.261549 3.772056 6.479743 6.541052 5.497396 4.787474 6.093782 6.878143 4.623942 8.193385 2.425349 7.444579 5.431319 6.825338 0.000000 6.140642 2.265217 3.915527 7.358147 3.411391 3.443947 3.870128 2.146545 2.201529 5.313863 1.090264 4.689894 2.799592 6.149658 5.890624 2.717610 4.192927 2.660460 6.257807 4.064706 5.166102 5.121186 7.393630 0.000000 6.158346 4.113385 2.154701 6.201561 4.661089 2.180534 3.478512 2.793948 4.936656 3.948399 4.178776 1.091633 6.416874 3.445870 2.169106 7.161812 7.325584 2.719749 5.443933 8.566471 8.701372 9.258314 7.613457 4.890963 0.000000 3.807779 7.671629 6.352785 2.639012 4.569233 3.942804 3.448446 5.389584 5.780776 2.153513 6.141708 3.442785 6.992691 1.094734 2.191647 8.279047 7.086494 6.366095 2.620054 9.436214 8.408288 9.499926 4.783514 7.218880 4.349914 0.000000 5.674981 6.517845 4.651609 4.994983 5.318206 3.445517 3.943679 4.706162 6.138677 3.439771 5.898507 2.161196 7.584105 2.180734 1.094849 8.631638 8.117813 5.113190 4.644862 9.964348 9.520807 10.368237 6.928642 6.833193 2.499309 2.516184 0.000000 6.692009 4.080250 5.930373 8.037224 4.115220 5.116173 5.080041 4.042300 2.794466 6.434957 2.709998 6.473733 2.193575 7.512413 7.528595 1.095155 3.448654 4.682882 7.017044 2.162005 3.918169 3.432086 7.666030 2.072915 6.814422 8.507033 8.540345 0.000000 3.055844 6.771151 7.470279 4.744008 2.416742 4.888359 3.696232 5.010439 2.677115 4.238587 4.094860 6.159120 2.161286 5.639711 6.461037 3.427553 1.094429 6.440799 3.863574 3.917662 2.190766 3.451646 3.534023 4.694499 7.061720 6.259328 7.538027 4.340604 0.000000 7.927978 6.461410 8.402013 9.431526 5.855134 7.397739 7.068855 6.456954 4.721158 8.272809 5.075859 8.802296 3.450098 9.505529 9.739038 2.173520 3.919088 7.152807 8.502552 1.095549 3.439781 2.179391 8.539740 4.514695 9.234474 10.409255 10.792456 2.479965 5.013131 0.000000 5.264542 8.454928 9.589106 6.874890 4.848666 7.280051 6.186728 7.138936 4.682939 6.744277 5.963500 8.613359 3.450087 8.145187 8.979435 3.919079 2.172508 8.444957 6.194948 3.438774 1.095750 2.179997 5.183101 6.202227 9.458636 8.706718 10.058765 5.013903 2.527847 4.346491 0.000000 7.387340 8.329887 9.965591 8.978369 6.146486 8.272767 7.515170 7.697878 5.432865 8.414087 6.329389 9.694803 3.942757 9.782350 10.355387 3.442478 3.442619 8.725185 8.195225 2.180989 2.184045 1.095710 7.563703 6.133524 10.352658 10.511395 11.448129 4.333360 4.361674 2.512768 2.514621 0.000000 8.509179 0.994686 2.356153 9.350148 5.960960 4.518130 5.724938 3.260766 5.119566 6.999396 3.686155 4.965226 6.010925 7.251392 6.360005 5.822624 7.387186 1.961379 8.320114 7.055080 8.389885 8.251994 9.926834 3.225364 4.434178 8.322231 6.920178 4.920912 7.764093 7.222627 9.425188 9.203807 0.000000 2.132484 9.296324 9.238997 2.730445 4.301961 6.214826 4.762298 7.053149 5.396142 4.129189 6.699022 6.948793 5.486243 5.186155 6.515850 6.823776 4.511888 8.534135 2.726611 7.293882 5.196817 6.594570 1.103062 7.590796 8.032811 5.169249 7.365234 7.657902 3.457481 8.380407 4.868063 7.278041 10.245287 0.000000 2.056259 9.134227 9.177744 3.778873 4.409263 6.286653 4.916570 7.007579 5.355637 4.471056 6.598740 7.083210 5.394299 5.560280 6.777060 6.709083 4.401722 8.443753 3.303650 7.149638 5.048334 6.434976 1.098902 7.419193 8.120479 5.656243 7.650372 7.558796 3.378764 8.230877 4.710056 7.104340 10.071062 1.818559 0.000000 2.135230 9.720711 9.349123 2.661457 4.965095 6.382443 5.039603 7.408016 6.171704 4.100344 7.303188 6.854655 6.532963 4.845197 6.204406 7.929106 5.715057 8.810987 2.710933 8.535598 6.530910 7.926305 1.103213 8.262329 7.922852 4.605517 6.908771 8.678582 4.623638 9.630671 6.251392 8.654910 10.613150 1.796527 1.817575 0.000000 C18H13NO4 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 0 294.1968999999998 AuxInfo=1/0/N:23,22,20,21,15,16,17,12,14,11,13,6,10,8,9,7,18,19,5,2,3,4,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,21.1,22.1/rA:36OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s5;s7;s8s9;s6;s9;s10;s12s14;s13;s13;s2s3s8;s1s4s10;s16;s17;s20s21;s1;s11;s12;s14;s15;s16;s17;s20;s21;s22;s2;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2693375 0.2322302 0.1273377 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= 13530 NPrTT= 70647 LenC2= 11636 LenP2D= 37024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1047.69306903724 -1047.79168967133 -0.098620634092 -1047.82987886444 -0.038189193107 -1047.39262516445 0.437253699985 -1048.03153399991 -0.638908835455 -1048.05531595815 -0.023781958243 -1048.05993391760 -0.004617959445 -1048.06037879567 -0.000444878075 -1048.06042635613 -0.000047560455 -1048.06043732720 -0.000010971070 -1048.06054488782 -0.000107560619 -1048.06055009373 -0.000005205919 -1048.06054453211 0.000005561620 -1048.06055127779 -0.000006745680 -1048.06055152588 -0.000000248082 -1048.06055152776 -0.000000001880 -1048.06055152805 -0.000000000290 -1048.06055152804 0.000000000010 -1048.06055152808 -0.000000000045 -1048.06055153 19 1.043085458576e+03 -5.977698912184e+03 2.120633231499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 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= 402652564 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= 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. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.13D+03 1.46D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.97D+02 2.66D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.26D+00 9.22D-02. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.06D-04 1.95D-03. 94 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.97D-07 2.98D-05. 24 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.35D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.02D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 553 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.130 -4.921 270.417 5.647 -2.225 93.241 729.898 -31.243 551.576 21.941 -18.245 157.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4739.600S 2018-03-14T04:06:36.000+01:00 -18.82518 -18.80558 -18.78404 -18.75793 -14.01082 -10.05816 -10.02998 -9.96570 -9.96520 -9.95835 -9.94871 -9.94647 -9.93752 -9.93550 -9.92759 -9.92559 -9.92486 -9.92088 -9.91689 -9.91569 -9.91488 -9.91268 -9.90755 -1.03331 -1.00720 -0.95141 -0.92716 -0.88709 -0.79729 -0.78163 -0.76882 -0.71874 -0.70799 -0.68230 -0.67722 -0.65695 -0.63779 -0.59918 -0.59206 -0.56843 -0.54997 -0.54075 -0.51437 -0.49853 -0.48240 -0.47931 -0.46393 -0.43884 -0.43589 -0.43013 -0.41968 -0.41623 -0.41458 -0.41375 -0.40308 -0.39588 -0.39324 -0.38372 -0.38019 -0.37770 -0.37412 -0.35698 -0.35206 -0.34078 -0.33766 -0.32912 -0.31613 -0.31433 -0.30660 -0.30161 -0.29559 -0.28788 -0.26153 -0.25649 -0.25016 -0.23835 -0.23368 -0.22399 -0.21443 -0.21253 -0.12768 -0.08431 -0.07514 -0.04753 -0.04150 -0.02207 0.00455 0.02645 0.03504 0.05064 0.07828 0.09111 0.09729 0.09970 0.10876 0.12449 0.12736 0.13017 0.13243 0.13395 0.14106 0.14768 0.15983 0.16490 0.17633 0.18130 0.18804 0.19143 0.19622 0.19984 0.20646 0.20890 0.22117 0.22199 0.23023 0.23579 0.23913 0.24558 0.25655 0.25927 0.26402 0.26701 0.26828 0.27467 0.28315 0.28777 0.29220 0.29911 0.30916 0.31205 0.31478 0.31983 0.32487 0.33488 0.33725 0.34000 0.34769 0.35268 0.35715 0.35907 0.36206 0.36588 0.37586 0.38475 0.39025 0.39543 0.39729 0.40302 0.40493 0.40984 0.41527 0.42043 0.42621 0.42929 0.44105 0.44634 0.45339 0.45749 0.46581 0.47682 0.48349 0.49077 0.49874 0.51644 0.53479 0.54880 0.55665 0.56177 0.57338 0.58377 0.58931 0.61165 0.61472 0.61904 0.63120 0.63879 0.64557 0.65163 0.65774 0.67174 0.68018 0.70453 0.71173 0.71881 0.74290 0.74830 0.77593 0.77911 0.78602 0.80817 0.81098 0.83106 0.84891 0.85660 0.87928 0.89787 0.90893 0.91177 0.92691 0.94872 0.95050 0.96068 0.96985 0.98345 0.99480 1.01285 1.02074 1.04417 1.04972 1.06034 1.08211 1.09190 1.09861 1.12077 1.13969 1.15509 1.17862 1.19175 1.19870 1.22314 1.24567 1.27296 1.30013 1.32736 1.33881 1.43618 1.44431 1.49013 1.49790 1.59784 1.65755 1.72275 1.73441 22.23942 22.40673 22.46679 22.49671 22.50464 22.52604 22.54747 22.55377 22.59371 22.61058 22.62829 22.67855 22.69020 22.70442 22.72263 22.75474 22.77402 22.78372 31.56117 41.44798 41.49875 41.53395 41.55190 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 O O O O N 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 -0.242678 -0.441038 -0.253432 -0.245416 -0.015901 0.313669 -0.225557 0.165687 0.063157 0.263074 -0.375130 -0.374405 0.329315 -0.390330 -0.244247 -0.374496 -0.369223 0.118991 0.120382 -0.247163 -0.228749 -0.237381 -0.505482 0.275633 0.303450 0.269290 0.239001 0.222453 0.289212 0.228072 0.227596 0.231237 0.391073 0.243922 0.231939 0.243476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.242678 -0.049965 -0.253432 -0.245416 -0.015901 0.313669 -0.225557 0.165687 0.063157 0.263074 -0.099498 -0.070955 0.329315 -0.121040 -0.005247 -0.152044 -0.080011 0.118991 0.120382 -0.019091 -0.001153 -0.006144 0.213855 0.00000 8.40736915e-01 -7.23752738e-01 5.33169442e-01 3.52130411e+02 -4.92119634e+00 2.70417117e+02 5.64727640e+00 -2.22523315e+00 9.32408389e+01 -5.6967 -3.6681 -0.0010 -0.0008 -0.0004 1.5232 26.2428 30.4649 37.1872 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 26.1982 30.4631 37.1821 45.2275 63.4385 70.2055 101.0893 118.6080 127.0631 169.1721 171.5016 190.9465 213.1129 255.8460 275.6614 289.1996 307.3752 336.1507 361.2002 375.5932 402.1779 419.3560 455.2784 469.7837 523.8472 550.5366 562.5821 573.5235 609.0935 610.2649 612.0950 619.1395 675.2342 689.5178 697.6917 719.1396 731.6005 752.8029 785.5099 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