Gaussian 09 GINC-KIMIK2028 CBGUSER 000179911 EM64L-G09RevD.01 7-Oct-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 439.6103191999999 0 1 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19487.inp" -scrdir="/scratch/" chk=000179911.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 000179911 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 35 19 19 19 19 19 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 19 21 22 22 24 24 25 25 26 26 27 27 20 23 23 23 29 29 29 28 29 14 14 15 15 16 22 31 17 18 17 18 20 21 20 21 23 30 24 25 26 32 27 33 28 34 28 35 1.7017 1.34 1.3426 1.3425 1.3253 1.3221 1.3251 1.4088 1.3862 1.2152 1.2129 1.2156 1.2319 1.3604 1.4479 1.0541 1.4829 1.459 1.4414 1.4468 1.3924 1.4068 1.4123 1.39 1.4965 1.1055 1.4063 1.4063 1.3951 1.0927 1.3947 1.0923 1.3992 1.092 1.3996 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 16 16 22 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 20 20 21 1 1 17 18 18 19 13 13 24 2 2 2 3 3 4 22 22 26 22 22 27 24 24 28 25 25 28 8 8 26 5 5 5 6 6 7 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 22 31 31 10 17 17 12 18 18 17 18 18 16 20 20 16 21 21 21 23 23 17 19 19 19 30 30 24 25 25 3 4 19 4 19 19 26 32 32 27 33 33 28 34 34 28 35 35 26 27 27 6 7 8 7 8 8 118.6329 126.7704 118.9507 114.2713 126.1667 116.6481 117.1745 123.6934 118.1038 118.2028 124.1192 119.5132 116.3042 121.8474 117.6351 120.3984 122.8617 116.3045 120.8327 118.7414 118.3531 122.8877 120.5561 117.661 121.7594 121.1274 118.0537 120.8187 118.5978 119.4479 121.8265 104.1882 104.2528 115.966 104.1392 113.4682 113.5689 119.2103 120.6521 120.129 119.2345 120.7659 119.9992 118.1574 121.2132 120.6292 118.1438 121.2318 120.6228 118.1648 118.0821 123.4257 108.6327 107.9705 112.5969 108.6615 106.2405 112.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 28 28 28 22 22 31 31 16 16 31 31 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 21 21 23 23 20 20 23 23 20 20 20 21 21 21 13 13 25 25 13 13 24 24 22 22 32 32 22 22 33 33 24 24 34 34 25 25 35 35 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 29 29 29 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 26 27 5 6 7 17 18 17 18 24 25 24 25 16 20 16 20 16 21 16 21 14 20 14 20 15 21 15 21 1 19 1 19 19 30 19 30 1 17 1 17 18 30 18 30 2 3 4 2 3 4 26 32 26 32 27 33 27 33 28 34 28 34 28 35 28 35 8 27 8 27 8 26 8 26 92.927 -93.4152 -61.2637 179.9407 61.1029 5.8778 -171.1156 -173.059 9.9477 -117.1518 66.8802 61.8276 -114.1404 52.6285 -123.4181 -128.4836 55.4698 -177.5426 2.8335 2.4113 -177.2127 17.3848 -166.676 -165.5339 10.4053 -11.0967 168.5107 171.6798 -8.7128 -7.2521 170.9429 176.6413 -5.1637 -178.7562 1.4203 1.6117 -178.2118 175.9 -2.3451 -2.6057 179.1491 4.1012 -176.0802 -177.4648 2.3539 -178.3308 -57.7572 60.9243 3.2294 123.803 -117.5155 -176.2359 4.83 -0.3685 -179.3026 176.3633 -3.8442 0.5301 -179.6774 0.0867 179.9034 179.0265 -1.1568 -0.4004 -179.9438 179.8055 0.2621 173.3206 0.0266 -6.4972 -179.7912 -173.1663 0.1328 6.3799 179.6791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 18145 NPrTT= 95892 LenC2= 13915 LenP2D= 43476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.93D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00351 0.00727 0.00826 0.01121 0.01445 0.01493 0.01550 0.01551 0.01585 0.01754 0.01927 0.02006 0.02041 0.02059 0.02094 0.02108 0.02109 0.02136 0.02150 0.02215 0.02355 0.02585 0.02734 0.03436 0.05268 0.08268 0.09595 0.10816 0.11144 0.14676 0.15156 0.15458 0.15900 0.15933 0.15979 0.16042 0.16296 0.19776 0.20178 0.20976 0.22119 0.22830 0.23355 0.23481 0.23843 0.24287 0.24472 0.24776 0.24873 0.24968 0.25025 0.25030 0.25118 0.25198 0.25389 0.26287 0.26680 0.28216 0.28727 0.30245 0.32519 0.33129 0.34011 0.34431 0.34510 0.34585 0.34610 0.34736 0.35889 0.36818 0.38165 0.38517 0.39122 0.41367 0.41884 0.42147 0.43022 0.44588 0.44724 0.45252 0.46097 0.46215 0.47034 0.47918 0.48557 0.52156 0.53368 0.55558 0.56606 0.57095 0.57515 0.61727 0.64983 0.78354 0.83599 0.97331 0.98165 1.05823 RFO step: Lambda=-1.57964631D-08. 1 2 0.00076092 0.00000085 0.00000046 0.00000002 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 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 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 3.39701 2.66913 2.67373 2.67592 2.68288 2.62566 2.68963 2.71820 2.60219 2.43344 2.42773 2.42985 2.48450 2.59142 2.70581 1.97095 2.81106 2.76737 2.72760 2.74027 2.65576 2.65734 2.69305 2.64484 2.85038 2.06515 2.67923 2.67668 2.65530 2.06765 2.66372 2.06773 2.66153 2.06539 2.66199 2.06370 2.13116 2.27085 1.95055 2.05280 2.18746 2.03371 2.06200 2.13116 2.08069 2.07133 2.17363 2.10435 2.00519 2.06909 2.06735 2.14118 2.13247 2.02544 2.12518 2.06626 2.13795 2.07871 2.09244 2.08842 2.10103 2.12418 2.05758 2.10137 2.06196 2.12320 2.09355 1.85699 1.85471 1.94433 1.85918 1.96738 1.97314 2.09505 2.09255 2.09541 2.10219 2.10451 2.07617 2.07752 2.11974 2.08587 2.06721 2.08547 2.13046 1.98068 2.17176 2.13068 1.88507 1.84877 1.98255 1.88146 1.88129 1.98051 3.10673 -0.04697 -1.05002 -3.13795 1.06308 0.35870 -2.79099 -2.93255 0.20095 -2.47143 0.77175 0.82709 -2.21292 0.99300 -2.03855 -2.14374 1.10790 3.01842 -0.10828 -0.12788 3.02860 0.18252 -3.07405 -2.95139 0.07523 -0.05410 3.07176 3.08014 -0.07719 -0.07848 3.00835 -3.10521 -0.01838 -3.13376 0.01864 0.02265 -3.10813 3.04590 -0.04105 -0.07044 3.12579 0.03890 -3.11377 -3.12707 0.00345 -3.10541 -1.01925 1.09057 0.06161 2.14777 -2.02560 -3.05253 0.10881 -0.01074 -3.13258 3.05813 -0.05584 0.01992 -3.09404 -0.00364 -3.13424 3.11817 -0.01244 -0.01431 3.13806 3.10009 -0.03072 3.13909 0.00929 -0.01327 3.14011 -3.12880 -0.00031 0.00172 3.13020 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00001 -0.00005 0.00000 0.00004 0.00005 0.00001 -0.00005 0.00203 0.00230 -0.00076 -0.00073 -0.00077 -0.00002 -0.00009 0.00006 -0.00002 -0.00004 -0.00004 -0.00011 -0.00012 -0.00007 -0.00001 -0.00009 -0.00003 0.00003 0.00000 0.00004 0.00001 0.00005 -0.00001 0.00012 0.00006 -0.00001 0.00002 -0.00008 -0.00005 0.00001 -0.00009 0.00007 -0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00012 -0.00001 -0.00009 0.00001 0.00003 0.00004 0.00000 0.00001 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00008 -0.00006 -0.00004 -0.00002 0.00019 -0.00006 0.00021 -0.00005 -0.00018 0.00011 -0.00020 0.00009 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-0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00003 0.00003 -0.00005 0.00002 -0.00006 0.00002 0.00008 0.00003 0.00000 -0.00007 0.00222 0.00254 -0.00081 -0.00078 -0.00078 -0.00014 -0.00019 0.00000 -0.00006 -0.00011 -0.00013 -0.00024 -0.00026 -0.00020 -0.00013 -0.00017 -0.00010 0.00016 0.00013 0.00014 0.00010 0.00015 0.00008 0.00021 0.00013 -0.00009 -0.00006 -0.00014 -0.00010 0.00002 -0.00013 0.00009 -0.00006 0.00004 0.00004 0.00001 0.00001 -0.00020 -0.00005 -0.00014 0.00001 0.00007 0.00008 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00016 -0.00001 -0.00013 0.00027 -0.00005 0.00030 -0.00002 -0.00028 0.00007 -0.00016 0.00019 3.39698 2.66914 2.67375 2.67592 2.68280 2.62567 2.68970 2.71824 2.60220 2.43344 2.42771 2.42979 2.48455 2.59141 2.70580 1.97096 2.81108 2.76737 2.72761 2.74025 2.65575 2.65734 2.69307 2.64484 2.85036 2.06516 2.67922 2.67671 2.65532 2.06765 2.66369 2.06773 2.66150 2.06539 2.66200 2.06369 2.13116 2.27089 1.95050 2.05283 2.18747 2.03370 2.06201 2.13118 2.08068 2.07132 2.17364 2.10433 2.00519 2.06909 2.06735 2.14118 2.13250 2.02541 2.12518 2.06626 2.13794 2.07871 2.09245 2.08842 2.10102 2.12418 2.05758 2.10137 2.06196 2.12322 2.09354 1.85698 1.85470 1.94433 1.85918 1.96737 1.97315 2.09507 2.09255 2.09540 2.10218 2.10450 2.07618 2.07750 2.11972 2.08591 2.06722 2.08549 2.13043 1.98072 2.17171 2.13070 1.88501 1.84879 1.98263 1.88149 1.88129 1.98044 3.10895 -0.04443 -1.05084 -3.13873 1.06230 0.35856 -2.79118 -2.93256 0.20089 -2.47153 0.77162 0.82685 -2.21318 0.99279 -2.03869 -2.14391 1.10780 3.01858 -0.10815 -0.12774 3.02871 0.18267 -3.07397 -2.95119 0.07536 -0.05419 3.07170 3.08000 -0.07729 -0.07846 3.00822 -3.10512 -0.01844 -3.13372 0.01868 0.02266 -3.10813 3.04570 -0.04110 -0.07057 3.12580 0.03897 -3.11369 -3.12705 0.00346 -3.10543 -1.01929 1.09055 0.06165 2.14779 -2.02556 -3.05254 0.10881 -0.01072 -3.13256 3.05815 -0.05584 0.01993 -3.09407 -0.00363 -3.13427 3.11817 -0.01246 -0.01436 3.13790 3.10008 -0.03085 3.13936 0.00924 -0.01297 3.14010 -3.12908 -0.00024 0.00156 3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.004992 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155988e-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 1 2 3 4 5 6 7 8 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 19 21 22 22 24 24 25 25 26 26 27 27 20 23 23 23 29 29 29 28 29 14 14 15 15 16 22 31 17 18 17 18 20 21 20 21 23 30 24 25 26 32 27 33 28 34 28 35 1.7976 1.4124 1.4149 1.416 1.4197 1.3894 1.4233 1.4384 1.377 1.2877 1.2847 1.2858 1.3147 1.3713 1.4319 1.043 1.4875 1.4644 1.4434 1.4501 1.4054 1.4062 1.4251 1.3996 1.5084 1.0928 1.4178 1.4164 1.4051 1.0942 1.4096 1.0942 1.4084 1.093 1.4087 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 16 16 22 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 20 20 21 1 1 17 18 18 19 13 13 24 2 2 2 3 3 4 22 22 26 22 22 27 24 24 28 25 25 28 8 8 26 5 5 5 6 6 7 8 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 22 31 31 10 17 17 12 18 18 17 18 18 16 20 20 16 21 21 21 23 23 17 19 19 19 30 30 24 25 25 3 4 19 4 19 19 26 32 32 27 33 33 28 34 34 28 35 35 26 27 27 6 7 8 7 8 8 122.1064 130.1103 111.7581 117.617 125.3324 116.5231 118.1438 122.1063 119.2148 118.6783 124.5397 120.5701 114.8887 118.5501 118.4506 122.6808 122.1816 116.0489 121.7638 118.388 122.4953 119.1011 119.8882 119.6577 120.3801 121.7067 117.8908 120.3996 118.1418 121.6504 119.9516 106.3976 106.267 111.4016 106.523 112.7226 113.0525 120.0377 119.8943 120.0583 120.4466 120.5793 118.9555 119.0333 121.4521 119.5117 118.4425 119.4884 122.0661 113.4847 124.4326 122.079 108.0066 105.9266 113.5919 107.7998 107.7898 113.4747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 28 28 28 22 22 31 31 16 16 31 31 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 21 21 23 23 20 20 23 23 20 20 20 21 21 21 13 13 25 25 13 13 24 24 22 22 32 32 22 22 33 33 24 24 34 34 25 25 35 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 28 28 29 29 29 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 26 27 5 6 7 17 18 17 18 24 25 24 25 16 20 16 20 16 21 16 21 14 20 14 20 15 21 15 21 1 19 1 19 19 30 19 30 1 17 1 17 18 30 18 30 2 3 4 2 3 4 26 32 26 32 27 33 27 33 28 34 28 34 28 35 28 35 8 27 8 27 8 26 8 178.0025 -2.6913 -60.162 -179.7914 60.9101 20.5518 -159.9121 -168.0228 11.5133 -141.6023 44.218 47.3888 -126.7909 56.8946 -116.8005 -122.8271 63.4778 172.9428 -6.204 -7.3269 173.5263 10.4574 -176.1299 -169.1023 4.3104 -3.0997 175.9987 176.479 -4.4225 -4.4964 172.3658 -177.9154 -1.0531 -179.5515 1.0678 1.2978 -178.0829 174.5172 -2.3523 -4.0358 179.0947 2.2288 -178.4058 -179.168 0.1974 -177.9271 -58.399 62.485 3.5298 123.058 -116.0581 -174.8971 6.2346 -0.6151 -179.4834 175.2177 -3.1992 1.1414 -177.2755 -0.2083 -179.5789 178.6581 -0.7125 -0.8201 179.7977 177.6223 -1.7599 179.8568 0.5322 -0.7602 179.9152 -179.2669 -0.018 0.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 439.6103191999999 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259657 0.000000 2.878620 2.116643 0.000000 2.883512 2.117526 2.117934 0.000000 8.288000 11.787039 10.762601 10.840301 0.000000 9.643061 13.052566 11.899606 12.292318 2.150305 0.000000 7.673799 11.267162 9.962507 10.419305 2.143758 2.150527 0.000000 8.274673 11.292666 10.327600 10.733606 2.256035 2.166691 2.256037 0.000000 3.885129 6.912366 6.263293 5.906036 5.147325 6.853076 5.370898 5.332835 0.000000 2.824174 6.505270 5.252651 5.511258 5.546080 6.828381 4.908222 5.481190 2.165076 0.000000 6.544618 4.802754 5.982543 5.879513 10.616024 11.774463 10.607070 9.672795 6.370821 7.006034 0.000000 6.686794 6.277611 6.909476 6.906160 8.891473 9.963044 9.038701 7.827055 5.343552 6.243219 2.157951 0.000000 5.154836 6.427750 6.273347 6.421133 6.531049 7.658392 6.532336 5.588953 3.130370 3.894683 4.128488 2.586144 0.000000 2.954450 6.132181 5.259091 5.213691 5.683874 7.148604 5.443336 5.588779 1.215196 1.212928 6.092815 5.275681 3.011521 0.000000 5.951391 5.076805 5.864799 5.825306 9.409695 10.562455 9.420270 8.463467 5.314645 6.015310 1.215557 1.231948 2.918303 5.075933 0.000000 4.031359 5.122959 5.000129 5.065941 7.269863 8.518888 7.132796 6.553983 2.973219 3.483290 3.628274 2.829692 1.360413 2.555829 2.552052 0.000000 2.691400 4.855055 4.270594 4.299305 6.968628 8.316937 6.673717 6.560472 2.300435 2.304983 4.744311 4.253328 2.475532 1.482867 3.818937 1.441422 0.000000 4.498556 4.243861 4.667097 4.664782 8.697618 9.925177 8.560486 7.916961 4.251701 4.710390 2.297227 2.312006 2.425554 3.826380 1.459026 1.446835 2.453436 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-37.0714 -43.2419 34.0374 -45.8984 -24.8039 -29.0750 21.5546 -14610.8267 -3392.6969 -953.4950 634.4926 75.5957 805.0958 567.7198 125.6762 442.2444 -2899.0034 -2332.6521 -735.7106 194.9840 -38.3512 231.5284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.6103191999999 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.547295 0.000000 3.140331 2.263891 0.000000 3.137883 2.262889 2.268622 0.000000 8.302382 11.683252 10.503186 11.166077 0.000000 10.327399 13.419294 12.449079 13.047582 2.272819 0.000000 9.267619 11.933161 10.958171 11.841998 2.269435 2.272741 0.000000 8.692416 11.512916 10.763760 11.201845 2.340220 2.235135 2.341661 0.000000 3.913509 6.972077 6.441845 6.045912 6.092138 7.636159 7.086234 5.703833 0.000000 3.035972 6.728474 5.537353 5.884058 5.318055 7.295203 6.352278 5.696296 2.285201 0.000000 6.736017 4.561937 5.967445 5.925038 10.709849 11.796616 10.336972 9.680789 6.520435 7.080794 0.000000 6.856322 6.169125 7.054679 6.970914 9.092339 9.925882 8.666996 7.758726 5.355174 6.260635 2.275714 0.000000 5.268141 6.393161 6.453499 6.513695 6.712639 7.823863 6.683881 5.658608 3.068516 3.858865 4.205050 2.600341 0.000000 3.022300 6.204234 5.426186 5.404580 5.995096 7.746525 6.865739 5.891406 1.287720 1.284700 6.160823 5.270106 2.945506 0.000000 6.071983 4.873992 5.887483 5.832732 9.510436 10.591056 9.219196 8.451478 5.351395 6.016519 1.285821 1.314741 2.928816 5.055137 0.000000 4.144740 5.076526 5.127308 5.160230 7.397007 8.779511 7.550810 6.689484 2.985819 3.492135 3.701900 2.872664 1.371320 2.519617 2.551343 0.000000 2.779256 4.864227 4.388562 4.426805 7.108350 8.777659 7.629833 6.826862 2.362589 2.380354 4.811208 4.298953 2.491659 1.487546 3.813346 1.443386 0.000000 4.612369 4.109670 4.721785 4.698437 8.768587 10.105582 8.756853 8.008280 4.276164 4.733404 2.374031 2.391864 2.450713 3.802148 1.464431 1.450091 2.438825 0.000000 2.792418 2.413497 2.434281 2.439882 9.381225 11.110944 9.760964 9.190323 4.605924 4.410418 4.114288 4.833246 4.275147 3.800698 3.746646 2.905581 2.455958 2.450516 0.000000 1.797620 3.756856 3.075573 3.113768 8.159382 9.971049 8.755593 8.112101 3.406259 3.032218 4.984144 5.090588 3.770982 2.485905 4.278353 2.499803 1.405367 2.817190 1.425102 0.000000 4.082409 2.707153 3.524662 3.481396 9.630448 11.149743 9.745385 9.121241 4.920234 5.079458 2.716270 3.630725 3.738886 4.280192 2.435281 2.495404 2.801779 1.406205 1.399591 2.426182 0.000000 5.717732 7.567691 7.300784 7.506210 5.346591 6.396293 5.354329 4.232177 2.951403 3.536620 5.573778 3.819996 1.431855 2.933588 4.310387 2.541807 3.140091 3.809870 5.321251 4.526421 5.007810 0.000000 3.139923 1.412445 1.414878 1.416038 10.595473 12.428185 11.039474 10.580261 5.880615 5.491303 4.991251 6.133384 5.781682 5.055106 4.935723 4.413213 3.853934 3.817201 1.508356 2.572096 2.507479 6.809143 0.000000 6.819569 8.765670 8.605779 8.604648 5.285926 5.920598 5.310912 3.685908 3.434152 4.503714 6.423786 4.384570 2.444447 3.871001 5.156173 3.690891 4.309553 4.878809 6.525105 5.713814 6.149500 1.417789 8.022830 0.000000 5.575153 7.790718 7.153552 7.724534 4.401373 5.718442 4.379433 3.775687 3.420574 3.049847 6.309639 4.825890 2.486963 2.991020 5.124773 3.177454 3.375535 4.449671 5.542387 4.624923 5.450011 1.416441 6.937105 2.453915 0.000000 7.647405 9.978321 9.614603 9.734620 4.257557 4.593311 4.284625 2.380613 4.210016 4.972469 7.750427 5.698004 3.735455 4.643721 6.492656 4.929102 5.354104 6.183104 7.683109 6.746458 7.415743 2.445186 9.158151 1.405124 2.828385 0.000000 6.555271 9.133617 8.335971 8.963459 3.080838 4.326682 3.051820 2.518881 4.196994 3.698273 7.663955 6.054673 3.771049 3.936140 6.475772 4.561272 4.634539 5.855349 6.867477 5.850268 6.849440 2.452897 8.221820 2.838716 1.409580 2.464820 0.000000 7.510704 10.120539 9.475060 9.873464 2.990390 3.611554 2.996343 1.438408 4.519194 4.608501 8.273838 6.396484 4.226993 4.647976 7.037193 5.256774 5.464670 6.570366 7.808663 6.782437 7.693859 2.798364 9.224506 2.424649 2.421294 1.408422 1.408664 0.000000 9.046988 12.050160 11.082759 11.726555 1.419720 1.389437 1.423292 1.377019 6.488623 6.025385 10.528899 8.743688 6.576251 6.485703 9.331583 7.474708 7.459139 8.794770 9.758770 8.639088 9.807071 5.160467 11.069893 4.876974 4.371749 3.674528 2.967300 2.463873 0.000000 4.957280 2.314018 3.772774 3.693832 10.647395 12.115440 10.648567 10.074489 5.972666 6.160763 2.311660 3.892113 4.594978 5.371572 2.584371 3.466971 3.894281 2.146958 2.168198 3.426447 1.092829 5.924880 2.712288 7.024248 6.402114 8.322291 7.807764 8.642304 10.773267 0.000000 6.117205 6.628763 7.000577 6.985386 7.447014 8.337961 7.198430 6.146343 3.951262 4.899852 3.684591 1.718079 1.042982 3.949524 2.431724 2.007161 3.353004 2.520765 4.745912 4.504174 3.922567 2.126635 6.219635 2.744067 3.272731 4.080915 4.463803 4.757421 7.147319 4.588620 0.000000 7.208996 8.856962 8.941110 8.700084 6.271937 6.760160 6.312961 4.550845 3.705009 5.196512 6.230934 4.101814 2.659745 4.355391 4.995816 3.885136 4.652495 4.899768 6.706415 6.016451 6.206357 2.180281 8.200585 1.094156 3.444520 2.170641 3.932753 3.420112 5.821709 7.005512 2.656198 0.000000 5.011906 7.081954 6.304486 7.123826 4.917164 6.434797 4.862160 4.672112 3.730852 2.801957 6.018331 4.895420 2.739122 2.929155 4.938389 2.997362 3.030303 4.126163 4.925157 4.071941 4.932378 2.186435 6.232109 3.449024 1.094196 3.922039 2.162773 3.410847 5.051460 5.868039 3.561667 4.353805 0.000000 8.571471 10.917717 10.623841 10.625359 4.656487 4.540709 4.699220 2.546812 4.943534 5.913861 8.516903 6.370543 4.625383 5.549938 7.271828 5.852071 6.305962 7.063086 8.630544 7.699734 8.326108 3.445910 10.110849 2.184394 3.921020 1.092956 3.444210 2.166743 3.923286 9.208507 4.840746 2.523523 5.014565 0.000000 6.768542 9.488825 8.475864 9.321868 2.599830 4.103342 2.526208 2.813890 4.912594 3.923888 8.340886 6.894893 4.649648 4.465710 7.210375 5.269771 5.177796 6.517745 7.285153 6.246485 7.385936 3.437733 8.541628 3.930707 2.166793 3.460834 1.092061 2.193249 2.721538 8.339049 5.376780 5.024734 2.477061 4.352022 0.000000 0.2825188 0.0692987 0.0601498 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= 286 287 287 287 287 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 18145 NPrTT= 95892 LenC2= 13729 LenP2D= 42796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 289 289 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2133.75405079692 -2133.69734295536 0.056707841562 -2134.23995940645 -0.542616451089 -2133.74239520309 0.497564203360 -2134.35296376844 -0.610568565355 -2134.41308749987 -0.060123731429 -2134.41513932563 -0.002051825756 -2134.42707606596 -0.011936740331 -2134.42751028710 -0.000434221136 -2134.42753892275 -0.000028635651 -2134.42754168912 -0.000002766371 -2134.42735264177 0.000189047347 -2134.42735714486 -0.000004503089 -2134.42735140179 0.000005743071 -2134.42735743156 -0.000006029772 -2134.42735782130 -0.000000389737 -2134.42735782632 -0.000000005020 -2134.42735782765 -0.000000001333 -2134.42735782791 -0.000000000260 -2134.42735782789 0.000000000018 -2134.42735782794 -0.000000000047 -2134.42735783 21 2.128908962306e+03 -1.122155238934e+04 3.864162369680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310640 IEndB= 310640 NGot= 939524096 MDV= 939326507 LenX= 939326507 LenY= 939229966 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. -4.59709515e-01 -7.61981118e-01 1.09263932e-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 17 9 9 9 9 9 9 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000106780 0.052166804 -0.013200153 0.040461265 -0.056855656 0.008197384 -0.015003252 0.016292027 -0.070071198 0.014305859 0.053661310 0.048690473 0.013594120 0.032338603 0.069238857 -0.068815469 0.001879591 -0.014927729 0.040116814 0.040219698 -0.052641646 -0.009271088 -0.012727545 -0.002840792 -0.041490962 0.004442077 0.092379843 -0.026635166 0.054860208 -0.081386145 0.087399540 -0.045412330 0.008831486 -0.083846653 -0.041978873 0.025382995 -0.024854006 -0.007465563 0.008820821 0.052099657 -0.054017878 -0.009802375 -0.003593157 0.067690861 -0.027917180 0.002004655 -0.009304944 0.000844609 0.006291022 -0.017392223 0.001539394 0.005379726 0.019463395 -0.007670753 -0.001490964 -0.006343298 0.001229107 -0.001415196 -0.025009733 0.007725234 0.009290020 -0.008908019 0.003196682 0.012702665 -0.004864103 0.001839280 -0.023164117 -0.015850188 0.010981884 0.003324951 -0.002841929 0.005478848 0.008382452 0.000525177 -0.003110358 -0.004262263 -0.000109793 0.004240642 -0.004061053 0.002521843 -0.004627375 0.000756702 -0.003118396 -0.001421857 0.004570876 -0.052318476 -0.002496161 -0.006036389 0.004465441 -0.001113466 0.012839346 0.015732055 -0.004629767 0.001838275 -0.000163884 -0.000054748 0.001462653 -0.001406847 -0.000197066 -0.001380633 0.000038506 -0.000410519 -0.001393452 -0.000207920 -0.000098249 0.092379843 0.029922454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2134.50177879205 -2134.50181727520 -0.000038483147 -2134.50181847365 -0.000001198454 -2134.50181109389 0.000007379766 -2134.50207945717 -0.000268363288 -2134.50204883817 0.000030619008 -2134.50208437987 -0.000035541700 -2134.50208347886 0.000000901009 -2134.50208542342 -0.000001944563 -2134.50208557361 -0.000000150190 -2134.50208557487 -0.000000001261 -2134.50208557603 -0.000000001164 -2134.50208557605 -0.000000000018 -2134.50208557612 -0.000000000067 -2134.50208558 14 2.126238469505e+03 -1.105465323372e+04 3.782422735628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310640 IEndB= 310640 NGot= 939524096 MDV= 939326507 LenX= 939326507 LenY= 939229966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.763130 -24.337083 -24.332752 -24.331355 -24.331259 -24.326228 -24.325553 -18.872939 -18.845723 -18.845239 -18.838316 -18.836837 -14.254471 -14.249900 -14.093169 -10.224534 -10.185421 -10.053451 -10.051228 -10.031270 -10.025626 -10.023978 -10.001119 -10.001106 -9.991624 -9.960397 -9.958895 -9.958205 -9.956383 -9.241934 -7.068537 -7.053965 -7.052625 -1.230861 -1.215337 -1.155320 -1.149374 -1.145389 -1.139974 -1.139921 -1.134290 -1.055617 -1.000237 -0.990836 -0.945451 -0.889518 -0.844670 -0.829478 -0.803368 -0.788994 -0.750756 -0.734081 -0.708094 -0.692304 -0.682878 -0.662756 -0.622073 -0.617226 -0.604948 -0.590144 -0.568309 -0.560192 -0.556542 -0.552387 -0.550353 -0.543665 -0.541257 -0.530208 -0.521027 -0.513443 -0.507942 -0.498025 -0.493784 -0.482613 -0.475764 -0.458590 -0.452102 -0.446410 -0.437256 -0.434867 -0.426308 -0.424514 -0.419709 -0.416830 -0.414258 -0.410979 -0.410733 -0.398437 -0.393070 -0.390706 -0.385192 -0.381437 -0.377629 -0.376088 -0.372172 -0.370043 -0.366782 -0.352005 -0.350419 -0.337507 -0.326932 -0.307001 -0.304663 -0.300778 -0.299444 -0.292799 -0.281347 -0.280360 -0.275762 -0.271824 -0.240860 -0.178627 -0.171073 -0.119996 -0.101913 -0.086941 -0.077840 -0.074970 -0.006351 -0.004050 -0.002643 0.002667 0.012976 0.023955 0.027449 0.039816 0.049256 0.054183 0.062037 0.074274 0.076451 0.101164 0.103359 0.111142 0.117120 0.118838 0.121193 0.125737 0.138841 0.143724 0.161026 0.171587 0.178065 0.185130 0.193866 0.198190 0.209739 0.211375 0.216204 0.224227 0.228581 0.239373 0.244424 0.253734 0.256933 0.264743 0.269701 0.272533 0.275547 0.279990 0.292107 0.294686 0.299123 0.309517 0.312404 0.317073 0.322770 0.327669 0.333471 0.334681 0.341387 0.345627 0.347763 0.354807 0.369150 0.369488 0.374546 0.376109 0.387295 0.393644 0.404040 0.409971 0.425558 0.434570 0.455693 0.458141 0.470660 0.480961 0.488434 0.501839 0.505820 0.512646 0.520169 0.531635 0.544883 0.554535 0.561387 0.567580 0.575129 0.584537 0.600776 0.604617 0.619260 0.629493 0.632608 0.637267 0.649394 0.665178 0.676463 0.682397 0.687731 0.701414 0.706331 0.713977 0.717068 0.731258 0.742258 0.750102 0.754819 0.761758 0.775096 0.781263 0.792665 0.808221 0.814390 0.826398 0.847166 0.859536 0.867760 0.871874 0.873667 0.890143 0.907897 0.915005 0.920799 0.923930 0.940627 0.944257 0.945749 0.959026 0.973397 0.976652 1.001980 1.008940 1.027964 1.044694 1.052799 1.067834 1.075111 1.075456 1.084389 1.100158 1.121413 1.133102 1.157777 1.168865 1.173312 1.195217 1.204225 1.217896 1.310531 1.342543 1.357473 1.383554 1.442395 1.493099 1.551108 1.601119 1.668497 1.694583 1.722730 1.726075 1.764370 1.837177 1.845429 2.172635 2.183657 5.840245 5.860296 5.895778 8.825721 22.151534 22.199297 22.257112 22.367605 22.475778 22.510194 22.525939 22.536481 22.574443 22.609294 22.632664 22.669652 22.720905 22.726541 31.286697 31.317168 31.499651 41.418602 41.438201 41.487479 41.497673 41.523271 52.857067 52.880787 52.901497 52.912567 53.040598 53.042601 217.737191 137.016730 37.166376 37.166474 37.166677 37.166741 37.166704 37.166765 29.113715 29.116285 29.116255 29.116693 29.116464 22.046947 22.047019 22.043764 15.968064 15.965205 15.955778 15.955062 15.953163 15.953006 15.957191 15.952412 15.956388 15.952338 15.954190 15.954008 15.954512 15.954300 21.398463 20.478346 20.497925 20.498922 3.187522 3.288933 2.499120 3.842289 2.476227 3.867591 3.866555 3.873307 2.795772 2.823223 2.750006 1.924702 1.871626 2.052559 1.747849 2.056215 2.214037 1.965680 1.633922 2.157697 2.199723 2.199258 2.278204 1.948178 2.465200 1.895816 2.211952 2.037664 2.100876 2.657763 2.160388 2.306032 1.746575 2.699154 2.400517 1.951106 2.075159 1.662781 2.171384 2.075333 2.352520 1.861697 1.977136 2.040043 1.490054 2.150765 1.381409 1.633277 2.347519 2.541369 2.395093 2.986969 2.780086 2.839946 2.481813 2.359401 2.735835 3.230313 2.808615 2.683133 2.848128 3.501880 2.569874 3.336922 1.923426 1.970771 1.638938 2.443566 2.430046 2.447316 2.215199 2.326764 2.427790 1.925132 2.511006 1.299838 2.308274 1.786601 2.469691 2.715271 1.874380 2.056740 1.449453 2.617378 2.030590 2.893723 3.959411 3.128503 3.300002 3.122541 4.022132 3.055247 3.195278 2.508620 2.729876 2.379366 2.736212 2.651603 1.642869 2.083488 1.959873 1.899575 2.080329 2.415310 2.267931 2.266804 1.949006 2.353833 2.410514 2.151432 1.620934 2.317343 1.630188 2.654647 1.536732 2.382844 1.519910 1.477375 2.170047 1.636447 1.598834 1.675107 1.797599 1.589021 1.599288 1.718828 1.637735 1.800527 1.906846 1.679333 1.956963 1.830945 2.054944 1.934904 2.185901 1.994334 2.023677 1.857792 2.233108 1.745899 2.547748 1.870279 1.691244 2.018822 1.988173 1.937127 2.054153 1.961911 1.909043 2.059612 2.263454 2.325712 1.838668 2.026562 2.774238 2.630853 2.078677 2.558772 2.499474 2.397084 2.570437 2.540223 2.347796 2.491523 2.542437 2.804165 2.504332 2.669429 2.398720 2.565943 2.758631 2.543642 2.519712 2.754860 2.682350 2.807895 2.403448 2.492638 2.574352 2.687363 2.419203 2.332499 2.722793 2.673171 2.993846 3.058474 2.800758 2.743170 2.790104 2.667663 2.705944 2.723303 2.810532 2.786478 2.975415 3.064479 3.137120 2.790821 2.972860 2.842906 3.010740 2.811406 3.020345 3.380994 3.232954 2.941735 2.976508 3.025371 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0.51248 0.21411 0.50836 0.21782 0.50934 0.21229 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 Cl F F F F F F O O O O O N N N C C C C C C C C C C C C C C H H H H H H 0.111983 -0.154586 -0.146880 -0.147474 -0.156897 -0.118797 -0.163366 -0.236930 -0.151110 -0.145204 -0.173989 -0.244994 -0.465106 -0.011808 0.021559 0.226138 0.518118 0.265786 0.458105 -0.554684 -0.601420 0.408425 0.268395 -0.378953 -0.327380 -0.343590 -0.304252 0.371981 0.398559 0.329895 0.357972 0.264896 0.273415 0.273821 0.278372 0.00000 -3.32513790e-01 -5.76497993e-01 3.81478370e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8452 -1.4653 0.9696 1.9498 -198.0425 -190.0620 -167.4377 9.7536 -3.6004 0.1810 -12.8618 -4.8813 17.7430 9.7536 -3.6004 0.1810 -42.9988 23.3268 8.0580 -38.8574 -52.6618 59.7907 -37.5963 -30.1445 -15.4951 14.7404 -15838.3161 -3470.7895 -1064.8969 579.4348 -72.3941 708.9787 454.7336 -21.9134 334.9348 -3049.2128 -2564.2682 -715.4904 134.9846 -41.6093 162.9731 0 -2134.5020856 6.573E-9 1.48E-5 -9.5624154,-3.6291073,13.1915227,7.2515874,-2.6768026,0.1345853 C01 [X(C14H6Cl1F6N3O5)] -0.3325138 -0.576498 0.3814784 @ -0.000000579 -0.000004193 0.000010817 0.000004536 0.000000239 0.000001376 0.000000722 0.000005108 -0.000001764 -0.000000149 -0.000000756 0.000007602 -0.000028076 -0.000044955 0.000010595 -0.000008411 0.000004020 -0.000000839 0.000006203 -0.000025131 -0.000036013 -0.000005634 0.000003998 -0.000013200 -0.000002773 -0.000006374 0.000008281 0.000002959 -0.000005196 0.000010541 -0.000027038 0.000022669 0.000002023 -0.000023539 -0.000015518 0.000008066 -0.000000529 0.000002600 -0.000007790 -0.000003720 0.000015850 -0.000004940 0.000051116 -0.000010702 -0.000024343 0.000004156 -0.000011562 -0.000001542 0.000007131 -0.000008567 -0.000000072 -0.000013490 0.000007026 0.000001000 0.000006217 -0.000001600 -0.000000267 -0.000005685 0.000008709 -0.000000489 -0.000001306 0.000000007 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AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000179911 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H6ClF6N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.6103191999999 0 1 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22029.inp" -scrdir="/scratch/" chk=000179911-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 000179911 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 35 19 19 19 19 19 19 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000126 0.000035 0.073115 0.014987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.451610e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3011.4899838585 310 732 310 111 111 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 35 35 35 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 0 439.6103191999999 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.547295 0.000000 3.140332 2.263891 0.000000 3.137884 2.262888 2.268623 0.000000 8.302382 11.683253 10.503187 11.166078 0.000000 10.327398 13.419293 12.449079 13.047582 2.272819 0.000000 9.267619 11.933162 10.958171 11.841999 2.269436 2.272741 0.000000 8.692416 11.512916 10.763760 11.201845 2.340220 2.235135 2.341661 0.000000 3.913508 6.972076 6.441845 6.045912 6.092138 7.636159 7.086234 5.703834 0.000000 3.035972 6.728474 5.537354 5.884059 5.318055 7.295202 6.352277 5.696295 2.285200 0.000000 6.736017 4.561938 5.967446 5.925038 10.709850 11.796615 10.336972 9.680789 6.520435 7.080794 0.000000 6.856322 6.169125 7.054679 6.970914 9.092339 9.925882 8.666996 7.758726 5.355174 6.260635 2.275714 0.000000 5.268140 6.393161 6.453499 6.513696 6.712639 7.823863 6.683881 5.658608 3.068517 3.858865 4.205050 2.600341 0.000000 3.022299 6.204234 5.426186 5.404580 5.995097 7.746525 6.865738 5.891406 1.287720 1.284701 6.160823 5.270106 2.945506 0.000000 6.071983 4.873992 5.887482 5.832732 9.510436 10.591055 9.219195 8.451478 5.351395 6.016518 1.285821 1.314740 2.928815 5.055136 0.000000 4.144740 5.076525 5.127308 5.160230 7.397008 8.779511 7.550809 6.689484 2.985819 3.492134 3.701899 2.872664 1.371320 2.519617 2.551342 0.000000 2.779256 4.864227 4.388563 4.426805 7.108350 8.777658 7.629833 6.826861 2.362588 2.380354 4.811207 4.298953 2.491658 1.487546 3.813345 1.443385 0.000000 4.612369 4.109670 4.721785 4.698437 8.768587 10.105582 8.756852 8.008280 4.276163 4.733403 2.374031 2.391864 2.450712 3.802148 1.464431 1.450090 2.438824 0.000000 2.792417 2.413498 2.434282 2.439882 9.381225 11.110944 9.760964 9.190322 4.605923 4.410418 4.114288 4.833245 4.275146 3.800697 3.746645 2.905580 2.455958 2.450516 0.000000 1.797619 3.756856 3.075573 3.113768 8.159383 9.971048 8.755594 8.112101 3.406259 3.032218 4.984144 5.090588 3.770983 2.485905 4.278353 2.499803 1.405367 2.817190 1.425102 0.000000 4.082409 2.707154 3.524662 3.481396 9.630448 11.149742 9.745384 9.121240 4.920234 5.079457 2.716270 3.630724 3.738886 4.280192 2.435281 2.495404 2.801778 1.406205 1.399591 2.426182 0.000000 5.717732 7.567691 7.300784 7.506211 5.346591 6.396292 5.354328 4.232176 2.951404 3.536620 5.573777 3.819996 1.431855 2.933589 4.310387 2.541807 3.140091 3.809870 5.321251 4.526422 5.007810 0.000000 3.139923 1.412444 1.414878 1.416039 10.595474 12.428185 11.039474 10.580262 5.880615 5.491304 4.991251 6.133384 5.781682 5.055107 4.935723 4.413212 3.853934 3.817201 1.508357 2.572096 2.507479 6.809144 0.000000 6.819569 8.765670 8.605779 8.604649 5.285926 5.920597 5.310911 3.685908 3.434153 4.503714 6.423786 4.384570 2.444447 3.871001 5.156173 3.690892 4.309553 4.878809 6.525105 5.713814 6.149499 1.417789 8.022831 0.000000 5.575153 7.790719 7.153553 7.724534 4.401373 5.718441 4.379432 3.775687 3.420575 3.049846 6.309639 4.825890 2.486963 2.991020 5.124773 3.177455 3.375535 4.449671 5.542387 4.624924 5.450011 1.416441 6.937106 2.453916 0.000000 7.647405 9.978321 9.614603 9.734621 4.257557 4.593311 4.284625 2.380613 4.210016 4.972469 7.750427 5.698004 3.735455 4.643721 6.492655 4.929102 5.354103 6.183104 7.683108 6.746458 7.415743 2.445186 9.158151 1.405124 2.828385 0.000000 6.555272 9.133617 8.335972 8.963460 3.080838 4.326681 3.051819 2.518881 4.196994 3.698274 7.663955 6.054674 3.771049 3.936141 6.475771 4.561273 4.634539 5.855349 6.867477 5.850268 6.849440 2.452897 8.221821 2.838716 1.409580 2.464820 0.000000 7.510703 10.120538 9.475060 9.873464 2.990390 3.611553 2.996342 1.438409 4.519194 4.608500 8.273837 6.396484 4.226993 4.647976 7.037192 5.256774 5.464670 6.570366 7.808662 6.782437 7.693858 2.798364 9.224506 2.424649 2.421293 1.408423 1.408663 0.000000 9.046988 12.050160 11.082760 11.726556 1.419720 1.389437 1.423291 1.377019 6.488623 6.025384 10.528899 8.743688 6.576251 6.485703 9.331582 7.474708 7.459139 8.794769 9.758769 8.639088 9.807070 5.160467 11.069893 4.876973 4.371749 3.674528 2.967300 2.463873 0.000000 4.957279 2.314018 3.772774 3.693832 10.647395 12.115439 10.648567 10.074489 5.972665 6.160763 2.311661 3.892113 4.594978 5.371572 2.584371 3.466970 3.894281 2.146957 2.168198 3.426447 1.092829 5.924880 2.712287 7.024248 6.402115 8.322290 7.807764 8.642304 10.773266 0.000000 6.117205 6.628763 7.000578 6.985386 7.447015 8.337961 7.198430 6.146344 3.951263 4.899852 3.684591 1.718078 1.042982 3.949524 2.431723 2.007162 3.353004 2.520765 4.745912 4.504175 3.922566 2.126635 6.219636 2.744067 3.272732 4.080915 4.463804 4.757421 7.147319 4.588619 0.000000 7.208995 8.856962 8.941110 8.700085 6.271937 6.760160 6.312961 4.550845 3.705010 5.196512 6.230933 4.101814 2.659745 4.355391 4.995815 3.885136 4.652495 4.899768 6.706415 6.016452 6.206356 2.180281 8.200586 1.094156 3.444520 2.170641 3.932753 3.420112 5.821708 7.005511 2.656198 0.000000 5.011905 7.081954 6.304486 7.123826 4.917164 6.434797 4.862160 4.672112 3.730852 2.801956 6.018331 4.895420 2.739122 2.929155 4.938388 2.997361 3.030303 4.126163 4.925157 4.071941 4.932378 2.186434 6.232109 3.449025 1.094196 3.922038 2.162774 3.410847 5.051460 5.868039 3.561668 4.353805 0.000000 8.571471 10.917718 10.623841 10.625359 4.656488 4.540709 4.699219 2.546812 4.943535 5.913861 8.516903 6.370543 4.625383 5.549938 7.271827 5.852071 6.305962 7.063086 8.630544 7.699734 8.326108 3.445910 10.110849 2.184394 3.921020 1.092956 3.444210 2.166743 3.923286 9.208507 4.840746 2.523523 5.014565 0.000000 6.768542 9.488826 8.475864 9.321868 2.599831 4.103342 2.526208 2.813890 4.912594 3.923888 8.340885 6.894893 4.649648 4.465710 7.210375 5.269771 5.177795 6.517744 7.285153 6.246485 7.385936 3.437733 8.541628 3.930707 2.166792 3.460834 1.092061 2.193249 2.721538 8.339049 5.376780 5.024734 2.477061 4.352022 0.000000 C14H6ClF6N3O5 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 0 439.6103191999999 AuxInfo=1/0/N:24,25,26,27,21,22,28,19,18,20,16,17,23,29,1,2,3,4,5,6,7,13,15,14,11,12,9,10,8/E:(1,2)(3,4)(16,17,18)(19,20,21)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,25.1,26.1,27.1,28.1/rA:35ClFFFFFFOO1O1O1O1NNNC3C3C3C3C3C3C3CC3C3C3C3C3CHHHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;;s1s17s19;s18s19;s13;s2s3s4s19;s22;s22;s24;s25;s8s26s27;s5s6s7s8;s21;s13;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2825188 0.0692987 0.0601498 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= 18145 NPrTT= 95892 LenC2= 13729 LenP2D= 42796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.06D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 289 289 289 289 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2133.74673585195 -2133.94650850434 -0.199772652384 -2134.22903863683 -0.282530132497 -2129.00774608071 5.221292556122 -2133.89769911093 -4.889953030221 -2134.44294348501 -0.545244374078 -2134.47390041391 -0.030956928900 -2134.49003279646 -0.016132382549 -2134.49757450386 -0.007541707405 -2134.50146856834 -0.003894064471 -2134.50197892138 -0.000510353044 -2134.50198877175 -0.000009850372 -2134.50207732206 -0.000088550304 -2134.50207742373 -0.000000101672 -2134.50207383042 0.000003593304 -2134.50207822337 -0.000004392945 -2134.50208208490 -0.000003861528 -2134.50208252139 -0.000000436492 -2134.50208253869 -0.000000017299 -2134.50208254036 -0.000000001668 -2134.50208254042 -0.000000000061 -2134.50208254047 -0.000000000056 -2134.50208254 22 2.126238629848e+03 -1.105465375464e+04 3.782423058390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311140 IEndB= 311140 NGot= 939524096 MDV= 939326007 LenX= 939326007 LenY= 939229466 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.25D+03 1.92D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 9.81D+02 7.92D+00. 105 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.15D+00 1.65D-01. 105 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 6.15D-03 7.55D-03. 105 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.83D-06 1.07D-04. 40 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 3.63D-10 1.72D-06. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 8.63D-14 3.00D-08. 1 vectors produced by pass 7 Test12= 2.21D-14 1.00D-09 XBig12= 3.50D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 569 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.510 -12.891 238.975 26.811 6.093 131.891 696.118 -48.523 571.772 102.120 51.918 309.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5439.800S Sat Oct 7 04:38:13 2017 -100.76313 -24.33708 -24.33275 -24.33134 -24.33125 -24.32623 -24.32556 -18.87293 -18.84573 -18.84524 -18.83831 -18.83683 -14.25448 -14.24989 -14.09317 -10.22453 -10.18542 -10.05345 -10.05122 -10.03127 -10.02562 -10.02398 -10.00111 -10.00111 -9.99162 -9.96040 -9.95890 -9.95821 -9.95639 -9.24193 -7.06853 -7.05396 -7.05262 -1.23086 -1.21534 -1.15532 -1.14937 -1.14539 -1.13997 -1.13992 -1.13429 -1.05561 -1.00024 -0.99083 -0.94545 -0.88952 -0.84467 -0.82948 -0.80337 -0.78899 -0.75075 -0.73408 -0.70809 -0.69230 -0.68287 -0.66275 -0.62207 -0.61722 -0.60495 -0.59014 -0.56831 -0.56019 -0.55654 -0.55239 -0.55035 -0.54366 -0.54126 -0.53021 -0.52103 -0.51344 -0.50794 -0.49802 -0.49378 -0.48261 -0.47577 -0.45859 -0.45210 -0.44641 -0.43725 -0.43486 -0.42631 -0.42451 -0.41970 -0.41683 -0.41426 -0.41098 -0.41073 -0.39844 -0.39307 -0.39070 -0.38519 -0.38144 -0.37763 -0.37609 -0.37216 -0.37004 -0.36678 -0.35200 -0.35042 -0.33751 -0.32694 -0.30700 -0.30466 -0.30078 -0.29944 -0.29280 -0.28135 -0.28036 -0.27576 -0.27182 -0.24086 -0.17862 -0.17107 -0.12000 -0.10191 -0.08694 -0.07783 -0.07497 -0.00635 -0.00404 -0.00264 0.00267 0.01298 0.02395 0.02745 0.03982 0.04926 0.05419 0.06204 0.07427 0.07645 0.10117 0.10337 0.11114 0.11713 0.11884 0.12120 0.12575 0.13885 0.14373 0.16103 0.17160 0.17808 0.18516 0.19388 0.19824 0.20975 0.21144 0.21623 0.22423 0.22859 0.23938 0.24444 0.25374 0.25693 0.26473 0.26969 0.27254 0.27555 0.28001 0.29212 0.29470 0.29915 0.30952 0.31238 0.31709 0.32276 0.32767 0.33349 0.33467 0.34139 0.34562 0.34775 0.35483 0.36918 0.36948 0.37457 0.37611 0.38727 0.39367 0.40403 0.40999 0.42557 0.43458 0.45571 0.45817 0.47065 0.48096 0.48842 0.50184 0.50584 0.51264 0.52018 0.53163 0.54487 0.55451 0.56140 0.56757 0.57513 0.58454 0.60078 0.60462 0.61926 0.62951 0.63262 0.63724 0.64939 0.66518 0.67646 0.68241 0.68772 0.70142 0.70633 0.71399 0.71707 0.73124 0.74227 0.75010 0.75482 0.76175 0.77510 0.78127 0.79266 0.80821 0.81437 0.82640 0.84718 0.85954 0.86776 0.87188 0.87367 0.89015 0.90790 0.91501 0.92078 0.92395 0.94063 0.94425 0.94577 0.95903 0.97341 0.97667 1.00197 1.00898 1.02797 1.04471 1.05280 1.06783 1.07510 1.07545 1.08438 1.10019 1.12143 1.13314 1.15779 1.16888 1.17331 1.19523 1.20423 1.21789 1.31054 1.34256 1.35745 1.38355 1.44241 1.49311 1.55112 1.60110 1.66850 1.69458 1.72273 1.72610 1.76437 1.83712 1.84544 2.17265 2.18370 5.84023 5.86030 5.89574 8.82571 22.15154 22.19931 22.25711 22.36761 22.47578 22.51020 22.52593 22.53648 22.57444 22.60930 22.63267 22.66965 22.72091 22.72654 31.28669 31.31717 31.49965 41.41861 41.43820 41.48748 41.49767 41.52328 52.85708 52.88078 52.90150 52.91256 53.04060 53.04261 217.73719 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 Cl F F F F F F O O O O O N N N C C C C C C C C C C C C C C H H H H H H 0.111979 -0.154591 -0.146894 -0.147484 -0.156931 -0.118802 -0.163404 -0.236987 -0.151063 -0.145200 -0.174003 -0.245010 -0.465191 -0.011862 0.021571 0.226188 0.518113 0.265761 0.458549 -0.554861 -0.601590 0.408531 0.268388 -0.378988 -0.327419 -0.343445 -0.304411 0.372043 0.398650 0.329891 0.357971 0.264939 0.273386 0.273800 0.278376 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl F F F F F F O O O O O N N N C C C C C C C C C C C C C C 0.111979 -0.154591 -0.146894 -0.147484 -0.156931 -0.118802 -0.163404 -0.236987 -0.151063 -0.145200 -0.174003 -0.245010 -0.107220 -0.011862 0.021571 0.226188 0.518113 0.265761 0.458549 -0.554861 -0.271699 0.408531 0.268388 -0.114050 -0.054033 -0.069645 -0.026035 0.372043 0.398650 0.00000 2.76827254e-01 6.94794901e-01 1.69434351e-01 3.52510436e+02 -1.28914702e+01 2.38975125e+02 2.68108248e+01 6.09298543e+00 1.31890551e+02 -2.4099 -0.0013 -0.0011 0.0003 1.8592 3.8101 13.0160 18.6972 24.2519 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0090 18.6900 24.2277 41.2981 46.0958 59.2549 60.7036 69.4868 85.6377 90.3411 109.3232 131.0238 139.8684 154.4344 161.6400 177.4116 202.0876 211.2661 250.3231 263.4302 283.6021 288.8222 307.0679 316.4034 327.3211 359.5803 374.8296 381.5226 391.4990 409.0728 417.1053 436.3133 450.2265 476.4623 500.3100 510.1167 530.7598 532.9822 558.4300 576.3429 596.1139 605.0352 630.7150 636.5770 649.0458 678.1170 687.3003 699.0263 707.5088 714.0656 727.4869 738.7731 805.1079 807.5275 816.9888 827.8196 848.1363 862.8320 897.2943 928.2257 945.4187 954.1921 965.3433 989.1555 1005.0418 1005.4253 1029.0444 1065.9143 1073.8213 1122.0735 1138.0021 1147.0656 1158.1298 1174.6939 1193.0518 1205.2304 1218.9593 1261.7818 1292.9587 1316.3767 1336.9175 1363.3961 1381.2412 1388.3987 1413.2261 1424.1384 1486.5946 1492.3997 1499.2119 1578.0957 1599.6647 1613.1696 1622.3744 3158.3684 3160.5756 3169.4229 3185.8324 3185.9689 3190.3212 15.4166 14.2639 12.2767 7.7576 17.3056 13.9501 10.1875 9.4679 13.3918 13.4428 12.7351 13.7974 10.6114 9.5952 11.5849 13.4455 11.8440 18.3640 10.3083 10.5177 12.3219 13.6678 13.3519 8.7501 13.1473 10.6203 9.0001 13.4103 8.5431 3.0036 6.2833 8.9722 12.1794 10.0401 8.5657 3.8711 13.9472 9.7824 7.4280 11.3258 9.4393 11.4101 9.9181 8.3219 7.7113 8.8155 9.9349 6.8954 7.1587 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