Gaussian 09 GINC-KIMIK2027 CBGUSER 000207050 EM64L-G09RevD.01 9-Nov-2017 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 339.18140959999977 0 1 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1045.inp" -scrdir="/scratch/" chk=000207050.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207050 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 23 23 24 25 25 25 20 20 20 22 23 22 23 24 24 9 10 26 11 15 12 14 17 22 13 27 16 20 18 28 19 29 18 30 21 31 32 21 33 34 35 36 25 37 38 39 1.3432 1.3443 1.3455 1.4111 1.4228 1.2074 1.442 1.3822 1.2091 1.3928 1.4285 1.0449 1.424 1.4271 1.4044 1.4139 1.4211 1.4585 1.4016 1.0925 1.3966 1.5081 1.3903 1.0964 1.3805 1.0898 1.4028 1.0901 1.3805 1.0969 1.0913 1.4112 1.0925 1.0871 1.1061 1.1018 1.4852 1.103 1.1041 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 22 23 9 9 10 8 8 11 8 8 12 9 9 17 10 10 13 12 12 16 10 10 18 9 9 19 13 13 18 11 11 21 14 14 16 15 15 21 1 1 1 2 2 3 17 17 19 4 4 5 4 4 4 6 6 35 6 6 7 24 24 24 37 37 38 4 6 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 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 24 10 26 26 11 15 15 12 14 14 17 22 22 13 27 27 16 20 20 18 28 28 19 29 29 18 30 30 21 31 31 16 32 32 21 33 33 2 3 13 3 13 13 19 34 34 5 11 11 6 35 36 35 36 36 7 25 25 37 38 39 38 39 39 120.2427 120.5354 126.3681 119.0326 114.5975 120.7559 120.6706 118.5369 122.4364 117.2724 120.189 118.8967 126.9484 114.1543 119.1278 120.2356 120.6244 121.0209 117.948 121.0288 119.5359 119.9475 120.5129 120.8131 119.7518 119.4071 119.3097 121.4611 119.2281 121.6449 118.0247 120.3303 120.7794 119.7534 119.4671 120.8087 119.9288 119.2606 103.5063 103.342 116.4215 103.7794 114.1646 114.0956 119.2485 120.8374 119.9123 118.2981 111.7448 129.9417 107.6928 112.9505 104.2125 102.8236 111.0019 117.937 121.9588 108.6142 129.4265 110.8635 112.5458 111.0143 107.3405 107.1114 107.7219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 24 24 24 23 23 10 10 26 26 9 9 26 26 8 8 15 15 8 8 11 11 8 8 14 14 8 8 12 12 9 9 22 22 9 9 17 17 10 10 27 27 12 12 20 20 12 12 12 16 16 16 10 10 28 28 9 9 29 29 13 13 30 30 11 11 31 31 15 15 33 33 6 6 6 7 7 7 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 24 24 24 24 24 24 22 22 23 23 23 23 23 23 24 24 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 13 13 13 13 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 25 25 5 11 6 35 36 4 35 36 7 25 11 15 11 15 12 14 12 14 17 22 17 22 19 29 19 29 13 27 13 27 18 28 18 28 21 31 21 31 4 5 4 5 16 20 16 20 18 30 18 30 1 2 3 1 2 3 16 32 16 32 21 33 21 33 14 32 14 32 19 34 19 34 17 34 17 34 37 38 39 37 38 39 -13.0763 168.2087 -87.2874 25.5477 154.752 -60.7745 179.7284 52.7107 1.2366 -178.9911 167.4486 -14.7845 -13.074 164.6928 -36.591 147.0831 143.9116 -32.4144 -179.8825 0.4152 2.3038 -177.3985 179.764 -2.1734 -2.4204 175.6422 -178.5186 0.2204 -2.2968 176.4422 178.0941 -1.2162 1.6814 -177.6289 -0.5997 179.5037 179.1396 -0.757 -7.1407 174.3351 173.1449 -5.3793 1.3209 -179.2202 -177.413 2.0459 0.278 179.8959 -179.1642 0.4538 176.5609 -62.8567 56.2634 -3.9802 116.6022 -124.2778 -0.0577 179.8664 179.2486 -0.8272 0.7789 -179.7146 -177.2903 2.2162 -0.9171 179.1585 179.4564 -0.468 -1.0651 179.4362 178.8292 -0.6696 0.9839 -179.5127 -178.5259 0.9776 -118.9932 1.2442 122.078 60.7567 -179.0059 -58.1721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13250 LenP2D= 41370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.60D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00075 0.00400 0.00993 0.01167 0.01306 0.01484 0.01523 0.01669 0.01759 0.01900 0.01922 0.01944 0.02015 0.02023 0.02040 0.02058 0.02090 0.02131 0.02133 0.02150 0.02171 0.02221 0.02233 0.02528 0.02560 0.03500 0.04203 0.05124 0.06395 0.07430 0.07795 0.09544 0.10154 0.10350 0.11322 0.11639 0.14976 0.15272 0.15646 0.15855 0.15918 0.15962 0.15998 0.16001 0.16029 0.16050 0.16099 0.16174 0.16702 0.20927 0.21973 0.22010 0.22311 0.22563 0.23100 0.23510 0.23758 0.23845 0.24190 0.24605 0.24758 0.24900 0.25164 0.25299 0.25489 0.26517 0.26896 0.31851 0.32395 0.33022 0.33300 0.33513 0.33571 0.33603 0.34001 0.34082 0.34516 0.34652 0.34665 0.34698 0.34777 0.34999 0.35175 0.36253 0.36424 0.38175 0.38374 0.39887 0.40449 0.41172 0.41370 0.41621 0.41846 0.43235 0.43274 0.43586 0.44601 0.44881 0.45620 0.46394 0.46952 0.47261 0.48146 0.48833 0.51634 0.53057 0.54404 0.94487 1.00115 1.84859 RFO step: Lambda=-1.88784021D-08. 1 2 3 0.00109599 0.00000159 0.00000000 0.00000154 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.67354 2.67978 2.70105 2.72958 2.74531 2.36341 2.77853 2.67178 2.36166 2.63848 2.67138 1.94974 2.74118 2.70419 2.68289 2.69607 2.69777 2.79019 2.66912 2.06371 2.67025 2.83708 2.65887 2.07138 2.64973 2.06334 2.66974 2.06625 2.64538 2.06905 2.06874 2.68247 2.07070 2.06697 2.07684 2.07945 2.84986 2.08629 2.08509 2.07687 2.06662 2.02816 2.27560 1.98796 2.01883 2.11221 2.12059 2.04952 2.16468 2.04125 2.07484 2.08366 2.20403 1.99527 2.08849 2.11004 2.08294 2.12265 2.07261 2.08753 2.10282 2.07963 2.10071 2.12197 2.08349 2.07669 2.06699 2.10353 2.11249 2.12877 2.04415 2.11022 2.10989 2.08403 2.08924 2.11102 2.07669 2.09541 1.86094 1.84133 1.97340 1.83765 1.97319 1.96611 2.06993 2.10513 2.10792 2.09927 1.96201 2.22190 1.92352 1.93296 1.84758 1.83339 1.92600 2.00143 2.13994 1.92272 2.22048 1.91643 1.92385 1.91784 1.86932 1.91548 1.92038 -0.13725 3.00086 -1.66874 0.35240 2.53175 -1.19475 3.00568 0.83960 0.01851 -3.13281 2.92252 -0.26501 -0.17358 2.92208 -0.46722 2.75000 2.62823 -0.43774 -3.13204 0.03362 0.05368 -3.06385 3.14081 -0.05003 -0.04513 3.04721 -3.10068 -0.02248 -0.03607 3.04213 3.09476 -0.03821 0.02474 -3.10823 -0.02047 3.13153 3.09983 -0.03135 0.02688 -3.11849 -3.09170 0.04611 0.01641 -3.09476 -3.06279 0.10923 0.01522 3.13706 3.12613 -0.03521 -2.66879 -0.55207 1.52869 0.50260 2.61932 -1.58310 0.00706 -3.14062 3.13992 -0.00776 0.00193 3.13068 -3.09060 0.03816 -0.02690 3.12079 3.13454 -0.00094 -0.02341 3.13952 3.10738 -0.01288 0.03304 -3.12992 -3.09558 0.02464 -1.07066 0.98471 3.10405 2.06064 -2.16717 -0.04783 0.00004 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00002 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 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00012 -0.00007 -0.00006 -0.00016 0.00020 -0.00003 -0.00022 -0.00027 0.00029 0.00022 0.00029 -0.00025 -0.00024 -0.00021 -0.00020 0.00002 -0.00006 -0.00012 0.00010 0.00004 0.00032 0.00025 0.00015 0.00009 -0.00003 0.00004 0.00002 0.00009 0.00002 0.00000 -0.00003 -0.00005 0.00003 0.00003 0.00009 0.00010 -0.00004 -0.00004 -0.00010 -0.00010 0.00000 0.00001 -0.00006 -0.00005 -0.00006 -0.00011 0.00001 -0.00005 -0.00001 -0.00011 -0.00002 -0.00012 -0.00006 -0.00003 0.00004 0.00007 0.00168 0.00163 0.00178 0.00159 0.00154 0.00168 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00004 0.00003 0.00005 0.00006 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00377 0.00361 0.00349 0.00401 0.00384 0.00373 2.67372 2.67968 2.70096 2.72968 2.74523 2.36339 2.77860 2.67172 2.36169 2.63847 2.67139 1.94973 2.74117 2.70419 2.68290 2.69607 2.69778 2.79017 2.66912 2.06370 2.67025 2.83709 2.65888 2.07138 2.64973 2.06334 2.66973 2.06626 2.64538 2.06905 2.06874 2.68247 2.07070 2.06697 2.07684 2.07944 2.84984 2.08628 2.08514 2.07682 2.06659 2.02813 2.27564 1.98795 2.01880 2.11220 2.12060 2.04951 2.16472 2.04122 2.07483 2.08366 2.20404 1.99526 2.08849 2.11006 2.08291 2.12265 2.07269 2.08745 2.10282 2.07962 2.10071 2.12198 2.08349 2.07669 2.06699 2.10354 2.11249 2.12877 2.04415 2.11022 2.10989 2.08404 2.08924 2.11102 2.07669 2.09541 1.86094 1.84130 1.97331 1.83773 1.97324 1.96613 2.06993 2.10513 2.10792 2.09927 1.96199 2.22191 1.92349 1.93299 1.84763 1.83333 1.92598 2.00144 2.13998 1.92264 2.22052 1.91654 1.92378 1.91778 1.86916 1.91568 1.92035 -0.13748 3.00058 -1.66845 0.35262 2.53205 -1.19499 3.00544 0.83938 0.01831 -3.13279 2.92246 -0.26512 -0.17348 2.92212 -0.46690 2.75025 2.62839 -0.43765 -3.13207 0.03366 0.05370 -3.06376 3.14084 -0.05003 -0.04516 3.04716 -3.10066 -0.02244 -0.03599 3.04223 3.09473 -0.03824 0.02464 -3.10833 -0.02048 3.13155 3.09977 -0.03140 0.02682 -3.11861 -3.09169 0.04607 0.01640 -3.09487 -3.06281 0.10911 0.01516 3.13704 3.12618 -0.03513 -2.66711 -0.55043 1.53047 0.50418 2.62086 -1.58142 0.00709 -3.14060 3.13995 -0.00774 0.00194 3.13069 -3.09056 0.03819 -0.02686 3.12085 3.13456 -0.00092 -0.02342 3.13953 3.10735 -0.01288 0.03304 -3.12995 -3.09557 0.02463 -1.06689 0.98832 3.10754 2.06465 -2.16333 -0.04411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.006644 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.385831e-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 R39 R40 1 2 3 4 4 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 21 23 23 24 25 25 25 20 20 20 22 23 22 23 24 24 9 10 26 11 15 12 14 17 22 13 27 16 20 18 28 19 29 18 30 21 31 32 21 33 34 35 36 25 37 38 39 1.4148 1.4181 1.4293 1.4444 1.4528 1.2507 1.4703 1.4138 1.2497 1.3962 1.4136 1.0318 1.4506 1.431 1.4197 1.4267 1.4276 1.4765 1.4124 1.0921 1.413 1.5013 1.407 1.0961 1.4022 1.0919 1.4128 1.0934 1.3999 1.0949 1.0947 1.4195 1.0958 1.0938 1.099 1.1004 1.5081 1.104 1.1034 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 22 23 9 9 10 8 8 11 8 8 12 9 9 17 10 10 13 12 12 16 10 10 18 9 9 19 13 13 18 11 11 21 14 14 16 15 15 21 1 1 1 2 2 3 17 17 19 4 4 5 4 4 4 6 6 35 6 6 7 24 24 24 37 37 38 4 6 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 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 23 24 10 26 26 11 15 15 12 14 14 17 22 22 13 27 27 16 20 20 18 28 28 19 29 29 18 30 30 21 31 31 16 32 32 21 33 33 2 3 13 3 13 13 19 34 34 5 11 11 6 35 36 35 36 36 7 25 25 37 38 39 38 39 39 118.4086 116.2052 130.3821 113.9017 115.6704 121.0206 121.5009 117.4287 124.0273 116.9548 118.8796 119.3849 126.2814 114.3208 119.6618 120.8962 119.3436 121.6188 118.7516 119.6068 120.4825 119.154 120.3617 121.5801 119.3751 118.9858 118.4298 120.5235 121.0368 121.9695 117.121 120.9068 120.8881 119.4062 119.7048 120.9524 118.9854 120.0581 106.6243 105.5002 113.0676 105.2897 113.0557 112.6501 118.5985 120.615 120.7751 120.2796 112.4147 127.3053 110.2097 110.7502 105.8583 105.0452 110.3517 114.6732 122.6094 110.1637 127.2242 109.8031 110.2286 109.8841 107.1042 109.749 110.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 24 24 24 23 23 10 10 26 26 9 9 26 26 8 8 15 15 8 8 11 11 8 8 14 14 8 8 12 12 9 9 22 22 9 9 17 17 10 10 27 27 12 12 20 20 12 12 12 16 16 16 10 10 28 28 9 9 29 29 13 13 30 30 11 11 31 31 15 15 33 33 6 6 6 7 7 4 4 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 24 24 24 24 24 22 22 23 23 23 23 23 23 24 24 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 17 17 17 17 22 22 22 22 13 13 13 13 16 16 16 16 20 20 20 20 20 20 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 21 21 21 21 25 25 25 25 25 5 11 6 35 36 4 35 36 7 25 11 15 11 15 12 14 12 14 17 22 17 22 19 29 19 29 13 27 13 27 18 28 18 28 21 31 21 31 4 5 4 5 16 20 16 20 18 30 18 30 1 2 3 1 2 3 16 32 16 32 21 33 21 33 14 32 14 32 19 34 19 34 17 34 17 34 37 38 39 37 38 -7.864 171.9364 -95.6115 20.1909 145.0588 -68.454 172.2127 48.1053 1.0603 -179.4968 167.448 -15.1838 -9.9455 167.4227 -26.7695 157.5634 150.5865 -25.0806 -179.4527 1.9261 3.0754 -175.5458 179.9554 -2.8665 -2.5856 174.5925 -177.656 -1.2878 -2.0669 174.3013 177.317 -2.189 1.4176 -178.0884 -1.1731 179.4236 177.6072 -1.7962 1.5403 -178.6764 -177.1413 2.642 0.9402 -177.3166 -175.4847 6.2584 0.872 179.7405 179.1143 -2.0172 -152.9105 -31.6312 87.5878 28.7968 150.0761 -90.705 0.4043 -179.9445 179.9043 -0.4445 0.1104 179.375 -177.0784 2.1862 -1.5415 178.8083 179.5961 -0.0541 -1.3415 179.8811 178.0396 -0.7378 1.8932 -179.3314 -177.3635 1.4119 -61.3446 56.4197 177.8488 118.0661 -124.1697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.18140959999977 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110680 0.000000 2.109167 2.116401 0.000000 8.436956 7.326816 7.655848 0.000000 10.115760 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-708.9193 35.2712 -1.6073 94.9740 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.18140959999977 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271673 0.000000 2.263938 2.263389 0.000000 8.450947 7.462062 8.194463 0.000000 10.164902 8.780593 9.671547 2.339289 0.000000 10.159234 9.506783 9.934608 2.397539 3.526644 0.000000 8.431980 8.211770 8.382631 2.955339 5.056019 2.337786 0.000000 6.134157 5.153280 5.625249 2.602993 4.294145 4.483982 3.670918 0.000000 6.804826 5.420669 5.973948 2.890617 3.774732 4.939695 4.693339 1.396223 0.000000 4.850998 4.222876 4.501218 3.811880 5.676957 5.465478 4.083874 1.413634 2.550552 0.000000 8.150060 6.660534 7.383817 2.427525 2.445920 4.452493 4.912072 2.478117 1.450568 3.831381 0.000000 3.684869 2.823227 3.255018 4.982387 6.608395 6.828678 5.486188 2.502027 3.157503 1.419726 4.533335 0.000000 2.433108 2.435660 2.439206 6.176548 7.950967 7.842525 6.199189 3.770835 4.552632 2.448538 5.934949 1.412437 0.000000 5.048287 5.040654 5.016865 4.219187 6.379266 5.326641 3.441787 2.421205 3.746931 1.426697 4.877333 2.451045 2.808206 0.000000 6.501018 4.920790 5.275258 4.314042 4.907626 6.278581 5.918460 2.466807 1.430996 3.078095 2.462574 3.134143 4.441932 4.392893 0.000000 2.825605 3.685009 3.294080 6.451895 8.476783 7.762364 5.817431 4.266862 5.322794 2.856067 6.664835 2.466644 1.413037 2.452855 5.436288 0.000000 8.993733 7.273564 8.015295 3.712768 2.839465 5.535958 6.257390 3.767761 2.484830 5.025644 1.427596 5.495649 6.902866 6.175966 2.811166 7.782592 0.000000 4.216326 4.821301 4.526765 5.582377 7.759888 6.587535 4.512106 3.720973 4.977846 2.460030 6.198886 2.826457 2.427625 1.407015 5.400369 1.412763 7.450645 0.000000 7.548462 5.749563 6.155651 5.121884 5.090767 7.055335 7.046531 3.750775 2.472940 4.474562 2.835577 4.423050 5.681248 5.790684 1.402177 6.762743 2.424249 6.794265 0.000000 1.414777 1.418078 1.429334 7.449537 9.037138 9.255802 7.688975 5.009660 5.536156 3.814200 6.905444 2.507775 1.501319 4.309189 5.122532 2.519284 7.682208 3.805813 6.149875 0.000000 8.745886 6.892278 7.503537 4.896282 4.238861 6.755347 7.213061 4.277884 2.881663 5.303111 2.472633 5.470848 6.815422 6.575206 2.455301 7.843801 1.399875 7.723357 1.419502 7.374878 0.000000 8.973412 7.660026 8.467624 1.444431 1.250661 3.297298 4.273964 3.044101 2.611321 4.432140 1.476503 5.385988 6.723605 5.175552 3.865927 7.246003 2.440145 6.555431 4.303860 7.839819 3.758253 0.000000 9.504673 8.695026 9.428799 1.452753 2.777932 1.470334 2.749651 3.911776 4.335960 4.955067 3.772542 6.202433 7.277785 5.038102 5.755837 7.352925 4.918589 6.320611 6.533330 8.615781 6.196126 2.488680 0.000000 9.560580 9.186486 9.359320 2.989907 4.649334 1.413846 1.249738 4.314764 5.058459 5.004317 4.962519 6.421628 7.260993 4.550593 6.311883 6.973068 6.174606 5.691408 7.272017 8.733552 7.234297 4.114408 2.448838 0.000000 10.634832 10.364595 10.293082 4.334684 5.647827 2.396501 2.473137 5.508470 6.152928 6.143162 6.035756 7.554601 8.329661 5.588966 7.278830 7.943335 7.109543 6.619905 8.159301 9.805369 8.107447 5.249987 3.761789 1.508081 0.000000 6.838580 6.004950 6.525766 1.756909 3.805683 3.521239 2.795888 1.031757 2.044823 2.080032 2.586113 3.347349 4.494759 2.574164 3.344953 4.761230 4.001939 3.958840 4.510893 5.822801 4.790799 2.606542 2.936650 3.399686 4.698634 0.000000 3.993689 2.474968 3.335028 5.169273 6.458637 7.236599 6.187655 2.781539 2.958301 2.191001 4.261126 1.092068 2.167800 3.448925 2.637264 3.444624 5.003315 3.916053 3.740031 2.697262 4.811338 5.295884 6.495337 7.013761 8.181209 3.721700 0.000000 6.114983 6.104285 6.081850 3.752376 6.008966 4.436053 2.394000 2.619367 3.961351 2.181889 4.854739 3.441488 3.904260 1.096128 4.838791 3.445881 6.219151 2.177221 6.189481 5.405291 6.800381 4.880334 4.338312 3.532240 4.543471 2.361358 4.354816 0.000000 5.659045 4.218383 4.262524 4.990803 5.887794 6.863639 6.144875 2.707225 2.184674 2.791538 3.456048 2.534444 3.668730 4.052455 1.091875 4.698158 3.901433 4.840824 2.154557 4.259811 3.435041 4.775120 6.407114 6.689035 7.615117 3.704694 2.113403 4.677764 0.000000 2.511624 4.025804 3.391412 7.506917 9.558506 8.733807 6.693631 5.360152 6.402241 3.949446 7.753204 3.455064 2.182119 3.446994 6.443133 1.093412 8.852848 2.187314 7.735156 2.734629 8.864108 8.331718 8.351338 7.877114 8.787242 5.833588 4.341469 4.353890 5.639930 0.000000 10.007937 8.271260 9.095024 3.991301 2.436081 5.576189 6.678421 4.632974 3.460076 5.958492 2.159153 6.505479 7.917510 7.034352 3.905595 8.758634 1.094895 8.352098 3.428533 8.719738 2.175542 2.562070 4.964597 6.424741 7.303732 4.684412 6.027659 6.968415 4.995634 9.837744 0.000000 4.872923 5.786181 5.357590 6.147755 8.412712 6.804458 4.559522 4.585918 5.896174 3.447594 7.040365 3.921108 3.423023 2.165802 6.398555 2.174192 8.338851 1.094731 7.794464 4.689976 8.684351 7.249911 6.683324 5.757985 6.549153 4.650312 5.010326 2.498596 5.859587 2.519027 9.196728 0.000000 7.591627 5.751091 5.975560 6.193274 6.160416 8.093041 7.975745 4.622764 3.455136 5.128923 3.930923 4.842378 5.948406 6.438265 2.157756 7.100853 3.420568 7.299735 1.095769 6.188894 2.184919 5.398319 7.610792 8.238668 9.066348 5.463923 4.086465 6.937233 2.462560 7.993047 4.342781 8.316294 0.000000 9.602087 7.657083 8.271134 5.853966 4.873597 7.622977 8.235087 5.371622 3.975407 6.376814 3.462941 6.466520 7.778932 7.659184 3.446879 8.856397 2.171539 8.787664 2.190946 8.226249 1.093793 4.611192 7.085820 8.179849 8.987153 5.868044 5.736801 7.887354 4.336366 9.855978 2.519322 9.756836 2.528130 0.000000 10.357139 9.395583 10.261241 2.109420 2.341851 2.051497 3.810018 4.707009 4.883963 5.852057 4.026240 7.021624 8.162597 6.065543 6.270233 8.333967 4.938900 7.359260 6.860350 9.439725 6.303699 2.572332 1.099014 3.326807 4.442996 3.811538 7.189718 5.415715 7.041496 9.344293 4.747004 7.756091 7.954568 7.081340 0.000000 9.137608 8.508548 9.315892 2.048177 3.701455 2.120882 2.586221 4.084062 4.774643 4.879868 4.448189 6.100173 7.033023 4.775551 6.200054 6.983816 5.692531 5.927023 7.115088 8.384964 6.913339 3.300933 1.100396 2.657642 4.069977 3.085424 6.492826 4.073217 6.734456 7.919608 5.827245 6.201464 8.173157 7.851687 1.851586 0.000000 10.939233 10.517827 10.374589 4.439199 5.414598 2.670691 3.162530 5.556303 5.977848 6.320744 5.766530 7.698766 8.569141 5.951159 7.001158 8.309931 6.682623 7.060278 7.742411 10.002143 7.624216 5.081819 4.062156 2.149719 1.104017 4.847493 8.234535 4.989212 7.392787 9.197540 6.837328 7.100087 8.615168 8.432048 4.626611 4.615122 0.000000 11.558376 11.292652 11.314946 4.903897 6.006337 2.638791 3.196674 6.406428 7.026156 7.084471 6.763595 8.503566 9.281853 6.515466 8.214773 8.869819 7.796009 7.522484 9.049445 10.766526 8.883755 5.801819 4.036019 2.154636 1.103381 5.525184 9.115459 5.447502 8.611960 9.695780 7.864921 7.393899 9.991605 9.726649 4.531257 4.294792 1.775626 0.000000 10.393079 10.340946 10.078157 5.023286 6.561993 3.344290 2.638618 5.767071 6.552388 6.168398 6.655805 7.549202 8.163914 5.410637 7.586835 7.621329 7.783202 6.264949 8.562685 9.643155 8.674944 6.025970 4.583010 2.147002 1.099030 5.043223 8.283755 4.359267 7.773033 8.376757 8.091002 6.049833 9.405085 9.590982 5.378986 4.729109 1.801861 1.804441 0.000000 0.2973434 0.1216566 0.0931660 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= 268 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13070 LenP2D= 40675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1309.41010592609 -1309.55406495669 -0.143959030599 -1309.67483296242 -0.120768005728 -1308.90354302753 0.771289934891 -1309.79369415939 -0.890151131866 -1309.84614678356 -0.052452624164 -1309.86252391097 -0.016377127411 -1309.86364900132 -0.001125090354 -1309.86375807580 -0.000109074479 -1309.86376482502 -0.000006749221 -1309.86376777842 -0.000002953402 -1309.86385667826 -0.000088899841 -1309.86385721294 -0.000000534672 -1309.86385715162 0.000000061314 -1309.86385723317 -0.000000081548 -1309.86385723648 -0.000000003307 -1309.86385723686 -0.000000000386 -1309.86385723695 -0.000000000086 -1309.86385723690 0.000000000054 -1309.86385724 19 1.305496326232e+03 -7.470481348837e+03 2.656395306100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20347107e+00 1.53999683e+00 -9.21688965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 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 0.058359595 0.037258474 -0.019289353 -0.016565915 -0.004903198 0.073236512 -0.018790999 -0.061045535 -0.039259548 0.023848053 0.002724662 0.003076080 -0.068428903 -0.016782705 0.012049956 -0.027908559 0.007684961 -0.002507645 0.065794987 -0.003217787 0.006752852 0.011635533 0.010747386 -0.003108672 0.007600255 0.013522211 0.002296354 -0.020751771 -0.001297823 -0.000347209 -0.009238930 -0.011816948 0.000163225 -0.000478174 -0.006828124 0.002394667 0.007701173 -0.006591885 0.002584429 -0.008606408 0.005522672 -0.001741322 0.007121262 0.009420243 0.000051344 0.011196504 0.006678880 -0.002813021 -0.012129530 0.003923643 0.004198948 0.005830404 0.008000941 -0.002217639 -0.000671411 -0.013327168 -0.003737325 -0.023995147 0.027598153 -0.013329483 0.000924694 -0.012849203 -0.003075513 0.046548627 0.008761247 -0.007396408 -0.001475697 0.000568124 0.004872310 -0.050751829 0.005758964 -0.004462966 -0.009300921 0.009261037 -0.018380421 0.004231245 -0.014234375 -0.000571713 0.000502423 -0.000259807 0.000742885 0.000780552 -0.002682589 0.000782381 0.000976277 0.000835251 -0.000311412 0.003449452 -0.001917416 0.000632305 0.000921487 0.001593559 -0.000136792 0.000653906 0.002116936 -0.000978797 0.001903767 -0.000780958 -0.001499943 -0.002503277 -0.004224519 -0.000160866 0.006890409 0.000452120 0.004825816 -0.005121371 0.001846620 0.003598257 0.003019172 -0.000471765 -0.000389991 0.003725316 -0.001659884 0.003225374 0.003103750 0.000615604 0.000232348 0.073236512 0.017831390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1309.89785897345 -1309.89789732709 -0.000038353642 -1309.89789740337 -0.000000076283 -1309.89789748930 -0.000000085927 -1309.89789755672 -0.000000067423 -1309.89789756600 -0.000000009278 -1309.89789756607 -0.000000000068 -1309.89789756614 -0.000000000069 -1309.89789756615 -0.000000000015 -1309.89789757 9 1.303932184891e+03 -7.364929473343e+03 2.604583186588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.301737 -24.301136 -24.293897 -18.833460 -18.831708 -18.792575 -18.777328 -14.038152 -10.148825 -10.061066 -10.048340 -10.031404 -9.980983 -9.971676 -9.947491 -9.940204 -9.929610 -9.928965 -9.926918 -9.926241 -9.925702 -9.923782 -9.921425 -9.919193 -9.914620 -1.183089 -1.110093 -1.101359 -1.048208 -1.019355 -0.967222 -0.945269 -0.889552 -0.806401 -0.786416 -0.732649 -0.726782 -0.713504 -0.702019 -0.678267 -0.666895 -0.638096 -0.604912 -0.591451 -0.574189 -0.561340 -0.551483 -0.525659 -0.516712 -0.510540 -0.509511 -0.500245 -0.486409 -0.464173 -0.462199 -0.460169 -0.444853 -0.436307 -0.430115 -0.426154 -0.419919 -0.410684 -0.408421 -0.402453 -0.399013 -0.394706 -0.385056 -0.384243 -0.382731 -0.370090 -0.363811 -0.357893 -0.355856 -0.355152 -0.352164 -0.345093 -0.340494 -0.338813 -0.336787 -0.330602 -0.321539 -0.314204 -0.302509 -0.296485 -0.285669 -0.258570 -0.252703 -0.251073 -0.249103 -0.245421 -0.189470 -0.100105 -0.078065 -0.074305 -0.061682 -0.028677 -0.009732 0.034937 0.037390 0.042384 0.045822 0.050750 0.072178 0.082012 0.091301 0.095338 0.098944 0.110407 0.113510 0.119113 0.123696 0.125771 0.128486 0.131994 0.144357 0.145338 0.155012 0.156480 0.160580 0.164411 0.166606 0.182902 0.188541 0.192334 0.199978 0.206304 0.210105 0.215955 0.222032 0.236636 0.238065 0.242768 0.246753 0.252343 0.255224 0.261921 0.268523 0.270892 0.274667 0.282135 0.286514 0.292966 0.296534 0.303028 0.309905 0.318429 0.331852 0.332710 0.338252 0.341897 0.344609 0.358194 0.362609 0.367682 0.368271 0.374303 0.376639 0.380398 0.385896 0.389180 0.393280 0.396433 0.405152 0.405549 0.410753 0.421779 0.425941 0.433988 0.446823 0.448752 0.450450 0.467317 0.482562 0.484876 0.499579 0.520987 0.526025 0.532093 0.537653 0.553675 0.580617 0.590320 0.600745 0.608481 0.612258 0.618240 0.624892 0.637320 0.642627 0.659120 0.673425 0.691301 0.698322 0.700615 0.709359 0.721159 0.740730 0.752450 0.763621 0.777458 0.780143 0.794784 0.801958 0.831310 0.854845 0.865708 0.868985 0.883519 0.888572 0.899348 0.910429 0.930549 0.944809 0.948452 0.962073 0.969530 0.975157 0.984665 0.998172 1.008853 1.021817 1.029665 1.042720 1.056490 1.062972 1.076530 1.088901 1.096665 1.105470 1.110114 1.127836 1.143839 1.147020 1.157227 1.185790 1.218938 1.236971 1.254169 1.280534 1.311204 1.319116 1.351600 1.404847 1.468330 1.477323 1.518661 1.607006 1.632803 1.689978 1.769057 1.808417 1.858105 2.176096 22.224142 22.291406 22.337004 22.409616 22.442463 22.483321 22.542433 22.547832 22.560819 22.587127 22.593718 22.635941 22.663181 22.676500 22.693536 22.763512 22.772667 31.541338 41.461486 41.486356 41.508663 41.538718 52.915458 52.936055 53.061873 37.166690 37.166783 37.167216 29.115465 29.115457 29.116715 29.116912 22.044035 15.964923 15.958333 15.956306 15.960112 15.956559 15.956768 15.953350 15.953617 15.953130 15.954715 15.955650 15.954641 15.955570 15.954351 15.953950 15.954035 15.955445 3.299408 3.872070 3.883404 2.416586 2.548140 2.782856 2.872144 1.867542 1.557331 1.593564 1.677686 1.754698 1.616162 1.687906 1.723236 1.750763 2.248838 1.780391 1.604598 1.926141 1.735012 1.637278 1.694037 1.670670 2.240417 2.600024 1.746442 1.406989 1.462360 1.640625 1.743093 1.612599 1.688084 1.552249 1.681208 1.536099 1.440944 1.593699 1.479477 1.834243 1.349410 2.985341 3.068739 1.279141 1.508490 1.816859 2.463178 2.377247 2.654553 2.456728 1.693550 1.659915 3.083158 1.941896 1.917649 1.620439 1.932656 1.382936 2.389517 2.390337 2.423230 2.190627 1.568520 1.214933 1.334580 1.542721 1.833341 2.240974 1.688232 1.436205 1.680957 1.844993 3.046986 2.327825 2.519495 3.953645 2.587863 1.559288 1.781612 1.520435 1.582636 1.837945 2.006008 1.567317 1.391148 1.447972 1.303016 1.447020 1.587480 1.771188 1.485903 1.424445 1.535662 1.506698 1.607997 1.637945 1.933025 1.936078 1.843048 1.443254 1.785655 1.386439 1.583068 1.428884 1.425953 1.597511 1.316118 1.400057 1.377525 1.521885 1.705681 1.495424 1.553694 1.653526 1.418946 1.657644 1.659693 1.532691 1.700493 1.627112 1.731986 1.562871 1.584183 1.688066 1.906453 1.903605 1.864214 1.967935 2.054785 1.601524 1.721480 1.801381 1.618338 1.805414 1.935968 2.074781 1.712704 1.973699 2.041475 1.964544 1.722724 2.201408 2.266418 2.147115 2.209261 2.187154 1.924161 2.649354 2.576975 2.066889 1.947368 2.264265 2.320206 1.992521 2.013719 2.237049 2.393000 2.951328 3.079779 2.485434 2.285621 2.504343 2.130820 2.598951 2.314460 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13102 0.86124 1.03045 0.91168 1.18723 1.35534 1.36803 0.36917 0.46929 0.48200 1.13103 0.86124 1.02997 0.91390 1.39768 1.24598 1.26636 0.49445 0.40372 0.42477 1.13104 0.86124 1.03101 0.91330 1.38507 1.32842 1.19091 0.48805 0.45616 0.38367 1.13236 0.85935 0.94183 0.90082 1.18452 0.98104 1.26574 0.41427 0.17521 0.49793 1.13253 0.85915 0.97602 0.85818 1.05023 1.28096 1.04621 0.22605 0.44810 0.36504 1.13244 0.85923 0.95644 0.88803 1.18075 1.17451 1.05505 0.37061 0.37680 0.24059 1.13251 0.85917 0.97347 0.86398 1.06223 1.10383 1.21605 0.22484 0.40496 0.41156 1.15905 0.83115 0.81378 0.77643 0.97950 0.99918 1.16010 0.15217 0.17308 0.45916 1.17441 0.81392 0.76361 0.36743 0.90017 0.85599 0.80230 -0.10139 -0.00741 0.12317 1.17438 0.81410 0.76477 0.31492 0.83600 0.93269 0.80619 -0.08492 -0.17870 0.15725 1.17424 0.81392 0.74082 0.49783 0.88543 0.89810 0.85243 -0.10058 -0.02385 0.21479 1.17430 0.81396 0.74594 0.58178 0.90143 0.94210 0.79390 0.07683 0.24192 0.23607 1.17429 0.81402 0.75500 0.40605 0.89345 0.90164 0.83567 -0.16406 -0.15118 0.21443 1.17436 0.81401 0.75164 0.58921 0.94639 0.90747 0.76575 0.15919 0.11693 0.22861 1.17431 0.81409 0.74947 0.52749 0.92992 0.89729 0.81134 0.18556 0.04859 0.22551 1.17436 0.81407 0.75073 0.56739 0.95330 0.89214 0.77355 0.17553 0.05449 0.22552 1.17441 0.81399 0.75694 0.56581 0.94011 0.89924 0.76092 0.16789 0.02940 0.19962 1.17441 0.81413 0.75678 0.51986 0.91386 0.93377 0.75953 -0.05412 0.13864 0.23392 1.17445 0.81409 0.75980 0.54011 0.90236 0.92380 0.76655 0.02950 0.10045 0.21169 1.17490 0.81367 0.81368 0.38260 0.80932 0.77630 0.69231 0.10482 0.10547 0.08560 1.17436 0.81418 0.75056 0.53262 0.89438 0.92917 0.79934 0.02608 0.13212 0.20672 1.17465 0.81374 0.80361 0.25259 0.86289 0.80832 0.76354 0.07237 0.05953 0.16083 1.17452 0.81413 0.76904 0.59456 0.95094 0.78231 0.78645 0.17674 0.07923 0.08229 1.17473 0.81401 0.81823 0.22466 0.83165 0.73839 0.84185 0.05472 0.12249 0.05770 1.17416 0.81433 0.72750 0.71788 0.94375 0.92725 0.87942 0.20462 0.19830 0.15361 0.47192 0.12413 0.51184 0.18993 0.50906 0.19341 0.51547 0.21619 0.51190 0.22360 0.51052 0.21924 0.51468 0.24846 0.51515 0.24978 0.51466 0.24649 0.50662 0.22394 0.51066 0.23721 0.50081 0.23941 0.50156 0.24257 0.50455 0.24714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O 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 -0.165438 -0.169095 -0.168882 -0.353076 -0.242483 -0.234459 -0.252615 -0.503609 0.307797 0.463319 0.046845 -0.508241 0.320703 -0.453582 -0.363561 -0.381083 -0.308335 -0.190788 -0.222791 0.241322 -0.259542 0.227926 -0.210197 0.321581 -0.740818 0.403946 0.298231 0.297530 0.268339 0.264502 0.270240 0.236863 0.235071 0.238851 0.269439 0.252127 0.259779 0.255876 0.248309 0.00000 -1.39116926e+00 1.34715257e+00 -7.47809994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5360 3.4241 -1.9007 5.2764 -164.8598 -123.0116 -141.5712 0.1245 1.5492 -0.3355 -21.7123 20.1360 1.5763 0.1245 1.5492 -0.3355 -81.4236 24.5578 1.3051 -68.3255 107.0882 -36.6536 -31.8079 37.3522 -34.1580 6.0739 -9387.6000 -3810.5448 -678.1739 757.6342 -20.6630 545.9741 162.9390 -28.1856 171.2493 -1910.2513 -1525.2653 -768.8734 24.4025 25.1984 102.3984 0 -1309.8978976 3.247E-9 1.23E-5 -16.1425414,14.9705953,1.1719461,0.0925392,1.1517638,-0.2494004 C01 [X(C17H14F3N1O4)] -1.3911693 1.3471526 -0.74781 @ 0.000034313 0.000025866 0.000014778 0.000003297 0.000016289 -0.000012503 -0.000006997 0.000016531 0.000019698 -0.000006324 0.000034885 0.000003500 0.000008793 0.000000300 -0.000004222 0.000006108 0.000026721 -0.000043192 0.000020005 0.000002519 0.000008465 -0.000007082 -0.000000505 -0.000004472 -0.000002099 0.000002762 0.000004452 0.000002718 -0.000002367 0.000005734 0.000004108 0.000006749 0.000000989 -0.000005541 -0.000000364 -0.000000535 0.000007448 0.000008605 -0.000003777 0.000002154 0.000003843 -0.000003284 0.000002310 -0.000001804 0.000000379 0.000000992 -0.000003402 0.000000878 -0.000000601 -0.000003082 0.000000651 -0.000004395 0.000002092 0.000001340 0.000003256 -0.000000003 0.000000463 -0.000030668 -0.000051208 -0.000017942 -0.000000152 -0.000000875 0.000002310 -0.000017498 -0.000025192 0.000005474 0.000026547 -0.000032668 0.000011080 -0.000018850 -0.000009202 0.000012031 0.000018743 0.000012481 -0.000002414 0.000000973 -0.000000119 -0.000000460 0.000002203 0.000001467 -0.000000502 -0.000000678 -0.000001039 -0.000000472 0.000000879 0.000000780 0.000001024 -0.000000060 0.000002230 -0.000000658 0.000001364 -0.000001605 0.000000895 -0.000000181 0.000001025 -0.000001369 0.000001540 -0.000000650 0.000002121 0.000001831 -0.000001267 0.000001355 -0.000003025 0.000001141 -0.000003577 -0.000002572 0.000002377 -0.000003871 -0.000020030 -0.000001364 -0.000001044 -0.000021485 -0.000012343 -0.000006092 -0.000001342 -0.000019603 0.000012769 339.18140959999977 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000207050 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.18140959999977 0 1 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2906.inp" -scrdir="/scratch/" chk=000207050-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000207050 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 19 19 19 16 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 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 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 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| 0.000106 0.000032 0.101048 0.022682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.562815e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.5161465574 278 656 278 91 91 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.18140959999977 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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6.575206 2.455300 7.843801 1.399874 7.723357 1.419501 7.374877 0.000000 8.973412 7.660025 8.467624 1.444432 1.250661 3.297298 4.273964 3.044101 2.611321 4.432140 1.476502 5.385987 6.723605 5.175552 3.865927 7.246004 2.440145 6.555431 4.303860 7.839819 3.758252 0.000000 9.504673 8.695025 9.428799 1.452753 2.777933 1.470335 2.749651 3.911776 4.335961 4.955068 3.772541 6.202433 7.277785 5.038102 5.755837 7.352926 4.918589 6.320611 6.533331 8.615782 6.196125 2.488680 0.000000 9.560579 9.186485 9.359321 2.989907 4.649334 1.413846 1.249738 4.314764 5.058459 5.004317 4.962519 6.421628 7.260993 4.550592 6.311883 6.973068 6.174607 5.691407 7.272017 8.733553 7.234296 4.114409 2.448839 0.000000 10.634832 10.364594 10.293082 4.334683 5.647827 2.396501 2.473137 5.508469 6.152928 6.143162 6.035755 7.554601 8.329661 5.588965 7.278830 7.943335 7.109542 6.619904 8.159301 9.805370 8.107447 5.249987 3.761789 1.508081 0.000000 6.838579 6.004950 6.525766 1.756909 3.805684 3.521239 2.795888 1.031757 2.044823 2.080032 2.586113 3.347349 4.494759 2.574163 3.344954 4.761230 4.001940 3.958840 4.510894 5.822801 4.790798 2.606542 2.936650 3.399685 4.698633 0.000000 3.993689 2.474967 3.335028 5.169273 6.458637 7.236599 6.187656 2.781539 2.958300 2.191002 4.261126 1.092068 2.167801 3.448926 2.637263 3.444625 5.003315 3.916054 3.740031 2.697263 4.811337 5.295884 6.495338 7.013762 8.181209 3.721700 0.000000 6.114983 6.104285 6.081850 3.752376 6.008967 4.436054 2.394000 2.619367 3.961351 2.181889 4.854739 3.441488 3.904260 1.096127 4.838791 3.445881 6.219152 2.177220 6.189482 5.405291 6.800381 4.880334 4.338313 3.532241 4.543472 2.361358 4.354816 0.000000 5.659045 4.218383 4.262524 4.990803 5.887795 6.863640 6.144875 2.707226 2.184674 2.791538 3.456049 2.534444 3.668730 4.052456 1.091875 4.698158 3.901433 4.840824 2.154557 4.259811 3.435040 4.775121 6.407115 6.689035 7.615118 3.704695 2.113402 4.677764 0.000000 2.511624 4.025803 3.391411 7.506917 9.558506 8.733807 6.693631 5.360152 6.402240 3.949446 7.753204 3.455064 2.182119 3.446994 6.443132 1.093411 8.852848 2.187315 7.735156 2.734629 8.864107 8.331717 8.351338 7.877114 8.787242 5.833588 4.341469 4.353890 5.639930 0.000000 10.007937 8.271260 9.095024 3.991301 2.436081 5.576189 6.678421 4.632974 3.460076 5.958492 2.159152 6.505479 7.917510 7.034352 3.905595 8.758634 1.094895 8.352098 3.428533 8.719738 2.175542 2.562070 4.964597 6.424741 7.303732 4.684413 6.027658 6.968415 4.995635 9.837744 0.000000 4.872922 5.786181 5.357590 6.147754 8.412712 6.804458 4.559521 4.585918 5.896173 3.447593 7.040364 3.921107 3.423023 2.165802 6.398555 2.174191 8.338851 1.094730 7.794464 4.689976 8.684350 7.249910 6.683324 5.757984 6.549153 4.650311 5.010326 2.498594 5.859587 2.519027 9.196728 0.000000 7.591627 5.751090 5.975560 6.193274 6.160416 8.093040 7.975744 4.622764 3.455136 5.128923 3.930924 4.842378 5.948406 6.438265 2.157755 7.100853 3.420568 7.299735 1.095769 6.188894 2.184919 5.398318 7.610792 8.238667 9.066347 5.463923 4.086465 6.937233 2.462559 7.993046 4.342781 8.316293 0.000000 9.602087 7.657083 8.271134 5.853967 4.873597 7.622978 8.235087 5.371623 3.975408 6.376815 3.462942 6.466520 7.778933 7.659185 3.446880 8.856398 2.171540 8.787664 2.190946 8.226249 1.093794 4.611192 7.085821 8.179849 8.987153 5.868045 5.736801 7.887354 4.336366 9.855977 2.519323 9.756836 2.528130 0.000000 10.357138 9.395583 10.261241 2.109420 2.341852 2.051496 3.810018 4.707008 4.883963 5.852056 4.026240 7.021623 8.162597 6.065542 6.270234 8.333967 4.938900 7.359260 6.860351 9.439725 6.303699 2.572333 1.099013 3.326806 4.442995 3.811538 7.189717 5.415715 7.041496 9.344292 4.747005 7.756090 7.954568 7.081341 0.000000 9.137608 8.508548 9.315892 2.048177 3.701456 2.120883 2.586221 4.084062 4.774644 4.879868 4.448189 6.100173 7.033024 4.775551 6.200055 6.983817 5.692532 5.927024 7.115088 8.384965 6.913339 3.300934 1.100396 2.657643 4.069977 3.085424 6.492826 4.073218 6.734457 7.919608 5.827245 6.201464 8.173157 7.851688 1.851586 0.000000 10.939233 10.517826 10.374589 4.439199 5.414599 2.670691 3.162530 5.556303 5.977848 6.320744 5.766529 7.698765 8.569141 5.951159 7.001158 8.309931 6.682623 7.060278 7.742411 10.002143 7.624215 5.081820 4.062157 2.149719 1.104017 4.847492 8.234535 4.989212 7.392787 9.197539 6.837328 7.100087 8.615167 8.432049 4.626611 4.615123 0.000000 11.558376 11.292652 11.314946 4.903896 6.006337 2.638790 3.196674 6.406427 7.026156 7.084471 6.763594 8.503565 9.281853 6.515465 8.214774 8.869819 7.796009 7.522484 9.049445 10.766527 8.883754 5.801819 4.036019 2.154636 1.103381 5.525184 9.115459 5.447503 8.611961 9.695780 7.864920 7.393898 9.991604 9.726649 4.531256 4.294792 1.775626 0.000000 10.393078 10.340946 10.078157 5.023286 6.561994 3.344291 2.638618 5.767071 6.552388 6.168397 6.655805 7.549201 8.163914 5.410636 7.586836 7.621329 7.783202 6.264948 8.562686 9.643155 8.674944 6.025970 4.583011 2.147003 1.099031 5.043222 8.283755 4.359267 7.773033 8.376757 8.091002 6.049833 9.405084 9.590983 5.378986 4.729110 1.801860 1.804441 0.000000 C17H14F3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.18140959999977 AuxInfo=1/0/N:25,21,19,18,16,14,17,15,12,23,24,13,10,11,9,22,20,1,2,3,8,7,5,6,4/E:(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,22.1,23.1/rA:39FFFOO1OO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s12;s10;s9;s13;s11;s14s16;s15;s1s2s3s13;s17s19;s4s5s11;s4s6;s6s7;s24;s8;s12;s14;s15;s16;s17;s18;s19;s21;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2973434 0.1216566 0.0931660 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= 15931 NPrTT= 83188 LenC2= 13070 LenP2D= 40675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.14D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1309.42917523373 -1309.55964005665 -0.130464822914 -1309.66052667415 -0.100886617502 -1308.84413208058 0.816394593571 -1309.83347654091 -0.989344460329 -1309.86900387870 -0.035527337791 -1309.89528932599 -0.026285447295 -1309.89765078452 -0.002361458525 -1309.89796799077 -0.000317206250 -1309.89798080828 -0.000012817511 -1309.89798679275 -0.000005984472 -1309.89791505915 0.000071733598 -1309.89791553259 -0.000000473434 -1309.89791543164 0.000000100948 -1309.89791558842 -0.000000156782 -1309.89791560540 -0.000000016982 -1309.89791560645 -0.000000001041 -1309.89791560659 -0.000000000144 -1309.89791560661 -0.000000000022 -1309.89791561 19 1.303931940115e+03 -7.364928820862e+03 2.604582818584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872811. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 7.65D+02 1.88D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.53D+02 3.30D+00. 117 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 7.37D-01 5.48D-02. 117 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 4.78D-04 1.86D-03. 98 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 1.39D-07 3.35D-05. 21 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 1.67D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 3.52D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 590 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.768 -34.397 271.592 17.585 6.629 122.285 552.459 -95.276 527.377 58.959 15.035 207.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4253.400S Thu Nov 9 15:21:08 2017 -24.30174 -24.30114 -24.29389 -18.83346 -18.83171 -18.79257 -18.77732 -14.03816 -10.14882 -10.06106 -10.04834 -10.03141 -9.98099 -9.97168 -9.94751 -9.94020 -9.92962 -9.92897 -9.92693 -9.92625 -9.92571 -9.92378 -9.92143 -9.91921 -9.91462 -1.18309 -1.11009 -1.10136 -1.04821 -1.01935 -0.96722 -0.94527 -0.88955 -0.80641 -0.78642 -0.73265 -0.72679 -0.71351 -0.70202 -0.67827 -0.66690 -0.63810 -0.60491 -0.59146 -0.57419 -0.56134 -0.55149 -0.52566 -0.51671 -0.51054 -0.50951 -0.50024 -0.48641 -0.46417 -0.46220 -0.46017 -0.44485 -0.43631 -0.43012 -0.42616 -0.41992 -0.41068 -0.40842 -0.40245 -0.39902 -0.39471 -0.38505 -0.38424 -0.38273 -0.37009 -0.36381 -0.35789 -0.35586 -0.35515 -0.35216 -0.34509 -0.34050 -0.33881 -0.33679 -0.33060 -0.32154 -0.31421 -0.30252 -0.29649 -0.28567 -0.25857 -0.25270 -0.25107 -0.24910 -0.24542 -0.18947 -0.10011 -0.07806 -0.07431 -0.06168 -0.02868 -0.00974 0.03494 0.03740 0.04239 0.04582 0.05075 0.07217 0.08200 0.09130 0.09533 0.09894 0.11041 0.11351 0.11910 0.12369 0.12577 0.12849 0.13199 0.14435 0.14534 0.15501 0.15648 0.16058 0.16440 0.16660 0.18289 0.18854 0.19235 0.19995 0.20630 0.21010 0.21594 0.22202 0.23661 0.23804 0.24275 0.24674 0.25233 0.25521 0.26193 0.26846 0.27087 0.27465 0.28212 0.28653 0.29298 0.29654 0.30301 0.30991 0.31842 0.33184 0.33271 0.33824 0.34190 0.34459 0.35820 0.36262 0.36770 0.36827 0.37429 0.37662 0.38038 0.38588 0.38916 0.39321 0.39643 0.40510 0.40554 0.41076 0.42179 0.42594 0.43396 0.44680 0.44877 0.45045 0.46732 0.48256 0.48488 0.49958 0.52096 0.52601 0.53207 0.53768 0.55366 0.58063 0.59029 0.60074 0.60848 0.61224 0.61825 0.62489 0.63736 0.64262 0.65910 0.67342 0.69132 0.69832 0.70062 0.70939 0.72116 0.74073 0.75244 0.76362 0.77746 0.78015 0.79480 0.80198 0.83130 0.85486 0.86569 0.86899 0.88351 0.88857 0.89934 0.91042 0.93052 0.94479 0.94844 0.96205 0.96950 0.97518 0.98465 0.99814 1.00884 1.02178 1.02967 1.04272 1.05648 1.06296 1.07653 1.08890 1.09667 1.10545 1.11010 1.12787 1.14380 1.14701 1.15721 1.18574 1.21895 1.23696 1.25416 1.28052 1.31119 1.31911 1.35162 1.40485 1.46833 1.47731 1.51868 1.60698 1.63282 1.68997 1.76906 1.80839 1.85811 2.17609 22.22414 22.29140 22.33701 22.40962 22.44246 22.48332 22.54242 22.54783 22.56081 22.58712 22.59371 22.63593 22.66318 22.67650 22.69353 22.76351 22.77266 31.54133 41.46149 41.48636 41.50866 41.53872 52.91546 52.93605 53.06187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O 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 -0.165448 -0.169101 -0.168913 -0.353056 -0.242417 -0.234477 -0.252664 -0.503643 0.307601 0.463285 0.046937 -0.508186 0.320532 -0.453465 -0.363518 -0.381060 -0.308196 -0.190730 -0.222788 0.241406 -0.259578 0.227823 -0.210280 0.321712 -0.740854 0.403937 0.298232 0.297491 0.268344 0.264511 0.270187 0.236864 0.235079 0.238861 0.269467 0.252134 0.259784 0.255877 0.248313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O O O O N C C C C C C C C C C C C C C C C C -0.165448 -0.169101 -0.168913 -0.353056 -0.242417 -0.234477 -0.252664 -0.099707 0.307601 0.463285 0.046937 -0.209954 0.320532 -0.155975 -0.095175 -0.116549 -0.038009 0.046134 0.012292 0.241406 -0.020717 0.227823 0.311320 0.321712 0.023120 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