Gaussian 09 GINC-KIMIK2022 CBGUSER 000190653 EM64L-G09RevD.01 18-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 287.1812031999998 0 1 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4678.inp" -scrdir="/scratch/" chk=000190653.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 000190653 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 19 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 12 8 10 7 21 21 8 11 21 22 32 8 9 23 12 13 11 14 15 16 17 24 19 25 20 26 18 27 18 28 29 20 30 31 33 34 35 1.3332 1.4341 1.3925 1.4625 1.4027 1.2122 1.3166 1.4197 1.3801 1.477 1.0161 1.5017 1.5035 1.1269 1.4031 1.4056 1.4313 1.3925 1.3998 1.3978 1.3966 1.0955 1.394 1.0863 1.393 1.0885 1.3973 1.0892 1.3997 1.0892 1.0905 1.4132 1.0909 1.0901 1.1041 1.1033 1.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 8 21 21 22 3 3 3 8 8 9 2 2 5 7 7 12 2 2 11 5 5 10 1 1 9 9 9 17 10 10 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 3 3 4 6 6 6 33 33 34 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 21 11 22 32 32 8 9 23 9 23 23 5 7 7 12 13 13 11 14 14 10 15 15 9 16 16 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 20 30 30 19 31 31 4 6 6 33 34 35 34 35 35 103.8461 116.2709 105.9794 119.7189 120.4824 118.1931 105.9296 105.2376 109.0112 112.0708 109.9698 114.1481 113.9071 112.7125 133.3802 122.4916 119.9836 117.519 108.325 128.2907 123.3843 107.9419 132.3349 119.7231 119.4264 117.6845 122.8878 120.6296 118.8452 120.5245 115.5978 121.6849 122.7172 117.1996 120.5844 122.216 118.209 120.942 120.849 120.3847 119.6955 119.9192 120.3692 119.6553 119.9754 122.0461 119.2188 118.7351 122.0491 119.3508 118.6001 123.05 107.4456 129.4853 109.4712 111.5706 110.8135 109.1483 107.8075 107.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 8 8 21 21 21 7 7 11 11 8 8 22 22 32 32 21 21 21 32 32 32 3 3 9 9 23 23 3 3 8 8 23 23 7 7 13 13 7 7 12 12 2 2 14 14 2 2 11 11 5 5 10 10 1 1 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 30 30 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 8 8 10 10 7 7 7 21 21 8 8 11 11 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 5 7 11 14 8 9 23 4 6 2 7 10 15 3 4 3 4 33 34 35 33 34 35 2 5 2 5 2 5 12 13 12 13 12 13 1 16 1 16 17 24 17 24 5 15 5 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 30 20 30 19 31 19 31 17 29 17 29 16 29 16 29 15 31 15 31 -0.1057 179.7653 -0.0335 179.923 106.8113 -134.3241 -11.4825 6.4495 -172.097 0.1971 -179.6393 -0.2082 179.9338 -170.1652 11.4134 -4.8689 176.7097 -136.0098 103.0673 -17.2319 58.3602 -62.5627 177.1381 -119.0336 60.8042 126.7203 -53.4419 -1.3786 178.4592 128.7096 -50.3883 -116.6201 64.2821 9.2292 -169.8686 1.2878 -179.1234 -179.5934 -0.0045 178.9256 -1.3784 -0.2164 179.4797 0.1487 -179.9722 -179.8104 0.0688 179.9804 0.0741 -0.0691 -179.9753 179.8121 -0.1778 -0.0323 179.9778 179.8063 -0.2313 0.2108 -179.8269 0.2289 179.9541 -179.4621 0.2632 0.038 -179.9469 179.9432 -0.0416 0.0034 -179.9954 179.9931 -0.0057 -0.1989 179.9171 179.8388 -0.0453 -0.0147 179.8689 -179.7393 0.1443 -0.0067 179.9921 179.9782 -0.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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= 12561 NPrTT= 65481 LenC2= 10786 LenP2D= 34247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.54D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00169 0.00271 0.00588 0.00805 0.01419 0.01525 0.01676 0.01830 0.01899 0.01933 0.01973 0.02007 0.02062 0.02069 0.02093 0.02102 0.02112 0.02121 0.02123 0.02139 0.02154 0.02175 0.02176 0.02266 0.03266 0.04375 0.05968 0.06775 0.07148 0.07382 0.07621 0.08446 0.15575 0.15721 0.15869 0.15950 0.15992 0.15996 0.16001 0.16009 0.16018 0.16029 0.16108 0.16364 0.16807 0.18349 0.20272 0.21341 0.21796 0.21994 0.22012 0.22637 0.23015 0.23963 0.24433 0.24824 0.25273 0.25526 0.25996 0.28499 0.30141 0.31228 0.32524 0.32795 0.32960 0.33269 0.33347 0.34099 0.34681 0.34711 0.34806 0.34845 0.34935 0.34986 0.35053 0.35155 0.35365 0.37438 0.37747 0.41114 0.41645 0.42260 0.42446 0.42823 0.43788 0.44895 0.45177 0.45532 0.45916 0.46430 0.46571 0.46684 0.47290 0.48033 0.48534 0.52323 0.58704 0.91337 RFO step: Lambda=-8.62638679D-09. 1 2 0.00062818 0.00000016 0.00000011 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.67075 2.71519 2.66743 2.82787 2.69606 2.37153 2.49799 2.68707 2.59371 2.76963 1.92786 2.83109 2.86709 2.08976 2.66192 2.67530 2.69247 2.64564 2.66505 2.65224 2.66602 2.06703 2.67446 2.06525 2.66894 2.06641 2.66932 2.06670 2.67528 2.06881 2.06934 2.69317 2.06954 2.06938 2.08938 2.08900 2.08122 1.80687 2.00029 1.83697 2.13019 2.04861 2.10431 1.84124 1.92489 1.88098 1.97859 1.90978 1.92438 1.99669 2.01439 2.27184 2.10661 2.12895 2.04762 1.87984 2.24299 2.16035 1.90440 2.28372 2.09507 2.06715 2.06103 2.15497 2.10804 2.06830 2.10684 2.01753 2.13393 2.13172 2.04635 2.10894 2.12790 2.06160 2.09162 2.12997 2.09755 2.09213 2.09349 2.09652 2.08656 2.10011 2.12470 2.07803 2.08046 2.12237 2.08429 2.07653 2.16901 1.89224 2.22191 1.94224 1.94053 1.88412 1.90247 1.89653 1.89688 -0.00301 3.11637 0.00327 3.14045 2.43538 -1.70509 0.39644 -0.04505 3.10266 0.00140 -3.11394 0.00080 -3.13983 3.12879 -0.00644 0.00041 -3.13482 -2.05815 2.10065 0.02154 1.06982 -1.05457 -3.13367 -1.43123 1.68389 2.74396 -0.42411 0.58806 -2.58000 2.40652 -0.73257 -1.81661 1.32749 0.33126 -2.80783 0.02359 -3.12670 -3.12039 0.01250 3.12688 -0.01051 -0.01228 3.13351 -0.00268 3.13808 -3.14012 0.00064 -3.13790 0.00243 -0.00136 3.13896 3.14126 0.00067 0.00071 -3.13988 3.12747 -0.01350 -0.00545 3.13677 0.00550 -3.14073 -3.14039 -0.00343 0.00077 3.14105 -3.13955 0.00073 -0.00127 -3.14143 3.13930 -0.00086 -0.00200 3.14156 3.13896 -0.00068 0.00190 3.14152 -3.13505 0.00456 0.00053 3.14070 -3.13974 0.00042 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00003 -0.00003 0.00002 0.00000 0.00011 0.00001 0.00004 -0.00010 0.00005 -0.00008 -0.00004 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 0.00014 0.00013 0.00009 0.00051 0.00045 0.00038 0.00003 0.00002 0.00012 -0.00024 -0.00003 -0.00007 -0.00015 -0.00016 0.00020 0.00018 0.00055 0.00054 0.00054 0.00020 0.00018 0.00018 -0.00014 0.00022 -0.00016 0.00020 -0.00002 0.00034 0.00052 0.00047 0.00060 0.00055 0.00052 0.00047 0.00001 -0.00014 0.00005 -0.00009 0.00010 0.00004 0.00006 -0.00001 -0.00007 -0.00003 -0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00008 0.00002 0.00004 -0.00002 -0.00004 -0.00008 0.00010 0.00006 -0.00004 -0.00001 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00003 -0.00005 -0.00003 0.00002 0.00004 -0.00007 0.00002 -0.00004 0.00005 0.00004 -0.00005 0.00001 -0.00007 0.00001 -0.00001 0.00005 0.00003 2.67078 2.71521 2.66740 2.82779 2.69604 2.37151 2.49798 2.68710 2.59371 2.76965 1.92785 2.83110 2.86714 2.08976 2.66194 2.67525 2.69247 2.64565 2.66505 2.65222 2.66605 2.06704 2.67445 2.06525 2.66894 2.06640 2.66933 2.06670 2.67526 2.06881 2.06934 2.69318 2.06954 2.06938 2.08938 2.08901 2.08122 1.80690 2.00033 1.83700 2.13016 2.04863 2.10432 1.84134 1.92490 1.88103 1.97848 1.90983 1.92430 1.99665 2.01446 2.27182 2.10660 2.12895 2.04763 1.87984 2.24299 2.16034 1.90438 2.28373 2.09507 2.06714 2.06103 2.15499 2.10802 2.06831 2.10685 2.01754 2.13391 2.13173 2.04635 2.10893 2.12790 2.06158 2.09165 2.12996 2.09756 2.09213 2.09349 2.09652 2.08655 2.10011 2.12469 2.07803 2.08046 2.12237 2.08429 2.07653 2.16902 1.89223 2.22191 1.94225 1.94056 1.88411 1.90246 1.89652 1.89687 -0.00318 3.11651 0.00340 3.14054 2.43588 -1.70464 0.39682 -0.04502 3.10268 0.00153 -3.11418 0.00077 -3.13990 3.12865 -0.00660 0.00061 -3.13464 -2.05759 2.10119 0.02208 1.07002 -1.05438 -3.13349 -1.43138 1.68411 2.74379 -0.42391 0.58804 -2.57966 2.40704 -0.73209 -1.81601 1.32803 0.33178 -2.80736 0.02360 -3.12684 -3.12034 0.01241 3.12699 -0.01047 -0.01223 3.13350 -0.00274 3.13805 -3.14015 0.00064 -3.13790 0.00246 -0.00140 3.13895 3.14134 0.00069 0.00075 -3.13990 3.12743 -0.01358 -0.00536 3.13683 0.00546 -3.14074 -3.14036 -0.00337 0.00081 3.14105 -3.13955 0.00069 -0.00132 -3.14146 3.13932 -0.00082 -0.00207 3.14157 3.13892 -0.00063 0.00194 3.14147 -3.13504 0.00449 0.00054 3.14069 -3.13970 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002709 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.624744e-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 1 2 2 3 3 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 12 8 10 7 21 21 8 11 21 22 32 8 9 23 12 13 11 14 15 16 17 24 19 25 20 26 18 27 18 28 29 20 30 31 33 34 35 1.4133 1.4368 1.4115 1.4964 1.4267 1.255 1.3219 1.4219 1.3725 1.4656 1.0202 1.4981 1.5172 1.1059 1.4086 1.4157 1.4248 1.4 1.4103 1.4035 1.4108 1.0938 1.4153 1.0929 1.4123 1.0935 1.4125 1.0936 1.4157 1.0948 1.095 1.4252 1.0952 1.0951 1.1057 1.1055 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 8 21 21 22 3 3 3 8 8 9 2 2 5 7 7 12 2 2 11 5 5 10 1 1 9 9 9 17 10 10 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 3 3 4 6 6 6 33 33 34 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 10 21 11 22 32 32 8 9 23 9 23 23 5 7 7 12 13 13 11 14 14 10 15 15 9 16 16 17 24 24 19 25 25 20 26 26 18 27 27 18 28 28 17 29 29 20 30 30 19 31 31 4 6 6 33 34 35 34 35 35 103.5261 114.6084 105.2508 122.0509 117.3765 120.5682 105.4951 110.2883 107.7725 113.3648 109.4224 110.259 114.4018 115.4161 130.1669 120.6999 121.9797 117.3202 107.707 128.5138 123.7788 109.114 130.8472 120.0387 118.439 118.0882 123.471 120.7816 118.5051 120.7128 115.5962 122.2649 122.1388 117.247 120.8332 121.9197 118.1208 119.8411 122.0381 120.181 119.8701 119.9483 120.1215 119.5509 120.3275 121.7361 119.0621 119.2018 121.6031 119.4207 118.9761 124.2752 108.4174 127.3063 111.2823 111.1839 107.9522 109.0036 108.6634 108.6833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 8 8 21 21 21 7 7 11 11 8 8 22 22 32 32 21 21 21 32 32 32 3 3 9 9 23 23 3 3 8 8 23 23 7 7 13 13 7 7 12 12 2 2 14 14 2 2 11 11 5 5 10 10 1 1 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27 13 13 28 28 14 14 30 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 8 8 10 10 7 7 7 21 21 8 8 11 11 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 5 7 11 14 8 9 23 4 6 2 7 10 15 3 4 3 4 33 34 35 33 34 35 2 5 2 5 2 5 12 13 12 13 12 13 1 16 1 16 17 24 17 24 5 15 5 15 19 25 19 25 20 26 20 26 18 27 18 27 18 28 18 28 20 30 20 30 19 31 19 31 17 29 17 29 16 29 16 29 15 31 15 -0.1726 178.5548 0.1873 179.9345 139.5368 -97.6944 22.7143 -2.5812 177.7695 0.0803 -178.4155 0.0461 -179.8991 179.2667 -0.3691 0.0236 -179.6122 -117.923 120.3584 1.2344 61.2964 -60.4222 -179.5462 -82.0037 96.4797 157.2171 -24.2996 33.6935 -147.8232 137.8833 -41.9731 -104.0841 76.0595 18.9799 -160.8766 1.3516 -179.1468 -178.7855 0.7162 179.1572 -0.6022 -0.7039 179.5368 -0.1533 179.7988 -179.9154 0.0367 -179.7884 0.139 -0.078 179.8493 179.9808 0.0386 0.0406 -179.9016 179.1908 -0.7733 -0.3125 179.7234 0.3149 -179.9507 -179.931 -0.1966 0.0443 179.969 -179.8831 0.0416 -0.0728 -179.9908 179.8687 -0.0492 -0.1144 179.9979 179.8489 -0.0388 0.1088 179.9957 -179.6254 0.2615 0.0305 179.9488 -179.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.1812031999998 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.234680 0.000000 3.979814 3.401396 0.000000 4.299900 3.831317 2.300421 0.000000 4.946637 2.306619 3.076069 4.709509 0.000000 5.812615 5.005933 2.243461 2.345591 4.848798 0.000000 2.867909 2.444300 1.462532 2.730331 2.589333 3.597844 0.000000 3.898346 1.434069 2.366351 3.627214 1.316648 4.290655 1.501688 0.000000 2.363089 3.572351 2.356997 3.911305 3.177319 4.519757 1.503518 2.492466 0.000000 5.454074 1.392465 4.403888 5.040157 2.305662 5.891231 3.605749 2.225149 4.582338 0.000000 5.826038 2.289281 4.263748 5.491942 1.419698 5.818290 3.678970 2.185928 4.410595 1.431295 0.000000 1.333156 4.327511 3.529734 4.544981 4.372160 5.540487 2.548701 3.574112 1.403141 5.416862 5.451815 0.000000 3.623281 4.426305 2.827149 4.862774 3.231534 4.830786 2.519652 3.102053 1.405617 5.158706 4.587477 2.401483 0.000000 6.484855 2.506225 5.705175 6.025384 3.641405 7.012708 4.903685 3.595753 5.897109 1.392528 2.486197 6.607826 6.523539 0.000000 7.139784 3.606701 5.517132 6.804565 2.579074 6.917992 5.041587 3.566126 5.659197 2.448405 1.399779 6.698968 5.628568 2.892041 0.000000 2.337261 5.593406 4.668822 5.835455 5.343588 6.615640 3.844817 4.763943 2.460224 6.563506 6.446024 1.397819 2.812549 7.744060 7.576376 0.000000 4.098807 5.660362 4.139839 6.075995 4.435150 6.013689 3.807651 4.402889 2.434448 6.341127 5.715999 2.765804 1.396590 7.664782 6.630708 2.426784 0.000000 3.603783 6.153211 4.900085 6.488494 5.355822 6.807004 4.324061 5.088507 2.820716 6.957541 6.548218 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9.740437 10.333132 1.095156 2.180235 8.437889 10.207060 7.224068 8.306747 2.528828 4.367395 10.526208 10.301073 11.280787 0.000000 8.616690 5.256079 7.593555 9.419701 4.720830 9.432551 7.065360 5.572629 7.713118 3.864931 3.407717 8.470447 7.924616 3.458795 2.171020 9.346255 8.843748 9.513230 2.177698 1.095068 8.830549 10.773009 7.573824 7.583495 4.369498 2.528555 10.041142 9.214777 10.333273 2.489978 0.000000 6.254231 4.946542 2.335703 3.224494 5.280657 1.020181 3.828327 4.532540 4.564337 5.915241 6.086764 5.742316 4.574604 6.913186 7.242168 6.724067 5.736004 6.710762 7.929194 8.071713 2.052406 2.170171 4.258859 3.975724 7.095528 7.649597 7.662208 6.093319 7.658066 8.800648 9.025273 0.000000 7.521062 6.384713 4.285594 3.664510 7.397608 2.132340 5.581228 6.392996 6.478923 7.485560 8.035496 7.377571 6.799471 8.229377 9.258640 8.413664 7.900323 8.641892 9.413619 9.870704 3.205128 1.105652 5.534246 6.401415 8.077966 9.838385 9.180176 8.356271 9.568466 10.131826 10.866356 2.579844 0.000000 7.264826 7.013433 4.298690 3.684916 7.569099 2.130971 5.582686 6.655225 6.073976 8.173162 8.469731 6.895528 6.165300 9.133536 9.706548 7.694942 7.031843 7.748075 10.276055 10.530072 3.217748 1.105453 5.659856 5.838582 9.145401 10.127395 8.456940 7.380815 8.557073 11.110377 11.519685 2.573577 1.800135 0.000000 6.299689 6.199974 3.926244 2.457117 7.185618 2.087112 4.939383 6.062258 5.639446 7.488866 8.008735 6.266803 6.140119 8.378469 9.345028 7.230529 7.114566 7.609126 9.649927 10.075232 2.536199 1.101334 4.682275 6.025350 8.248376 9.902363 7.870255 7.704354 8.498773 10.445198 11.125996 3.018348 1.792972 1.793033 0.000000 0.3435598 0.1899626 0.1439335 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= 236 236 237 237 237 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 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= 12561 NPrTT= 65481 LenC2= 10725 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.13D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1050.85028841725 -1050.75158445170 0.098703965548 -1051.11101808367 -0.359433631971 -1051.13157125627 -0.020553172602 -1051.20859040759 -0.077019151319 -1051.21358162629 -0.004991218697 -1051.21415263530 -0.000571009014 -1051.21417759173 -0.000024956430 -1051.21419413297 -0.000016541238 -1051.21426618418 -0.000072051208 -1051.21426602914 0.000000155045 -1051.21426652939 -0.000000500258 -1051.21426663237 -0.000000102981 -1051.21426667378 -0.000000041402 -1051.21426667513 -0.000000001352 -1051.21426667521 -0.000000000084 -1051.21426667524 -0.000000000029 -1051.21426668 17 1.047174225972e+03 -5.891592789252e+03 2.076444835250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35487531e-01 -3.58240369e-01 1.15454612e+00 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 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012220704 -0.003371371 -0.060058542 0.002215042 -0.001647180 -0.004952839 0.003330199 -0.005695682 0.015096472 -0.006678713 -0.004994514 -0.062615896 0.003980955 -0.000405344 0.007105287 0.003366280 -0.013072582 -0.018981641 -0.000978933 0.002956285 -0.003583055 -0.004002326 0.003409654 -0.012512009 0.002572231 0.004660983 -0.002845207 -0.003279637 0.002337278 0.008348547 0.007548765 -0.004777080 -0.014256200 0.007779771 0.002259154 0.043228657 -0.006585685 -0.004591882 0.007527743 0.007035935 -0.003770085 -0.009246793 0.009378300 -0.002691401 0.009792374 0.003921800 0.002385841 -0.000754747 0.000171751 -0.000985671 0.011080092 0.009141478 0.006164376 0.002945639 -0.013038600 0.005132555 0.001054263 -0.011409293 0.004757932 0.002939278 0.002395367 -0.007032152 0.059344868 -0.005092875 0.000037334 0.001095247 -0.000431850 0.005286020 0.013180350 0.000532274 0.000835021 -0.001167910 -0.001369874 0.000045402 -0.004474221 0.000118355 0.000385294 0.003534249 0.000366416 0.000535298 -0.004022116 0.000753503 0.000155211 0.003774680 0.002609378 0.001836314 0.000831972 -0.002586067 0.000877912 -0.001232331 -0.002471640 0.001211415 0.002175970 -0.000438715 0.005882294 0.002014503 0.000438059 -0.001444087 -0.000019884 0.002015751 -0.001163967 0.000425923 0.000913305 0.004491425 0.005227275 0.062615896 0.012465062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1051.22939269971 -1051.22946591024 -0.000073210525 -1051.22946552168 0.000000388560 -1051.22951360523 -0.000048083559 -1051.22951302009 0.000000585143 -1051.22951396788 -0.000000947789 -1051.22951400006 -0.000000032178 -1051.22951402154 -0.000000021480 -1051.22951402193 -0.000000000392 -1051.22951402196 -0.000000000034 -1051.22951402200 -0.000000000037 -1051.22951402 11 1.046334771813e+03 -5.859697023216e+03 2.061092293573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.273681 -18.839380 -18.803792 -18.748620 -14.037351 -14.018374 -10.046798 -10.003471 -9.991649 -9.986711 -9.974551 -9.948558 -9.936010 -9.931166 -9.926825 -9.923152 -9.922137 -9.920486 -9.919102 -9.918770 -9.916716 -9.913314 -1.101656 -1.037912 -1.006586 -0.929657 -0.865115 -0.858040 -0.796170 -0.788521 -0.735021 -0.694792 -0.689514 -0.683956 -0.666372 -0.638028 -0.580276 -0.569901 -0.564199 -0.550963 -0.548223 -0.530481 -0.503930 -0.486431 -0.477368 -0.459106 -0.450893 -0.441960 -0.429872 -0.425006 -0.419731 -0.416236 -0.408577 -0.400081 -0.398505 -0.392387 -0.387703 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AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000190653 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1812031999998 0 1 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6182.inp" -scrdir="/scratch/" chk=000190653-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 000190653 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 19 16 16 16 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000074 0.000024 0.086133 0.029218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.865854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.0404568774 246 580 246 78 78 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 0 287.1812031999998 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.410551 0.000000 4.132114 3.092933 0.000000 3.918893 4.283156 2.372135 0.000000 4.446028 2.319729 3.315766 5.241213 0.000000 5.771133 4.907254 2.270822 2.355137 5.511401 0.000000 2.857092 2.481251 1.496446 2.776024 2.558626 3.640776 0.000000 3.707855 1.436817 2.383625 4.028283 1.321882 4.569999 1.498148 0.000000 2.424414 3.786343 2.473003 3.544247 3.018748 4.414359 1.517198 2.519762 0.000000 5.449687 1.411543 4.215059 5.669361 2.319213 6.047760 3.638028 2.237322 4.729447 0.000000 5.461163 2.290388 4.312201 6.139403 1.421938 6.355933 3.663348 2.181314 4.370501 1.424794 0.000000 1.413299 4.579622 3.681124 4.041872 3.983547 5.423198 2.543294 3.490121 1.408627 5.531903 5.234725 0.000000 3.703069 4.673677 2.943975 4.435724 3.330772 4.672006 2.565400 3.274720 1.415709 5.405248 4.749691 2.412259 0.000000 6.615356 2.532516 5.434317 6.703087 3.661782 7.046627 4.953276 3.615710 6.105082 1.400015 2.491621 6.842712 6.804094 0.000000 6.670230 3.624358 5.621043 7.537629 2.575649 7.614146 5.024687 3.568295 5.569838 2.455740 1.410285 6.385815 5.756576 2.909715 0.000000 2.415593 5.902858 4.849535 5.188525 4.973621 6.446658 3.856469 4.726797 2.476846 6.742568 6.259922 1.403506 2.833817 8.063286 7.264572 0.000000 4.197739 5.972333 4.298008 5.498518 4.449423 5.812315 3.859476 4.558629 2.457411 6.633367 5.847655 2.784537 1.410798 8.027923 6.703833 2.450824 0.000000 3.700215 6.494397 5.088803 5.818570 5.159821 6.606089 4.363919 5.157100 2.847047 7.220404 6.520471 2.415356 2.450045 8.591915 7.400567 1.412544 1.415694 0.000000 7.622421 3.744718 6.496781 7.985736 4.203610 8.180985 6.002975 4.552562 6.987669 2.382233 2.805126 7.735136 7.514654 1.415263 2.476966 8.843173 8.645993 9.253819 0.000000 7.646026 4.161703 6.574244 8.342281 3.788982 8.426343 6.032188 4.534611 6.765292 2.770215 2.409859 7.541531 7.072997 2.481122 1.412341 8.497522 8.074695 8.735171 1.425165 0.000000 4.436943 3.974716 1.426695 1.254959 4.667486 1.372533 2.460259 3.580537 3.323949 5.249768 5.584636 4.221251 3.915392 6.336364 6.931501 5.358039 5.109008 5.726038 7.530294 7.782891 0.000000 6.708502 6.129945 3.674727 2.921122 6.941721 1.465627 4.931361 5.932793 5.652426 7.315203 7.745144 6.489831 5.949065 8.211869 9.015701 7.449045 6.970596 7.656818 9.404656 9.758520 2.483331 0.000000 2.409741 2.585089 2.114830 2.293217 3.358833 3.823351 1.105852 2.137566 2.164884 3.914248 4.253069 2.650933 3.448833 5.087379 5.648058 4.044742 4.606413 4.843256 6.276409 6.507241 2.483356 4.904677 0.000000 4.582131 4.584729 2.679495 4.594191 3.172848 4.296100 2.760569 3.235004 2.163035 5.209046 4.511874 3.402106 1.093823 6.574957 5.456591 3.927598 2.182452 3.445631 7.227912 6.756749 3.795339 5.645749 3.793956 0.000000 6.911186 2.868083 5.749900 6.689335 4.504397 7.129032 5.345202 4.186528 6.626413 2.188157 3.485590 7.305411 7.451755 1.092884 4.002580 8.595221 8.720779 9.232609 2.200679 3.480084 6.440104 8.155663 5.283764 7.251613 0.000000 7.004168 4.473011 6.057236 8.098052 2.903975 8.087667 5.461905 4.115894 5.742839 3.452959 2.182992 6.542210 5.700861 4.003197 1.093496 7.242592 6.473485 7.203560 3.475772 2.196262 7.437714 9.528130 6.202753 5.388271 5.096048 0.000000 2.630126 6.620959 5.776176 5.810408 5.842089 7.298470 4.709662 5.559122 3.454458 7.463162 7.047248 2.166440 3.927044 8.724978 8.026495 1.093649 3.454912 2.197808 9.512401 9.206394 6.160507 8.204153 4.704937 5.020707 9.207188 8.018740 0.000000 5.292467 6.757350 4.965039 6.321417 5.054937 6.305825 4.737736 5.327580 3.446034 7.312281 6.407999 3.879292 2.174233 8.692847 7.124607 3.441689 1.094766 2.179479 9.208333 8.523193 5.797874 7.443681 5.571374 2.514703 9.442523 6.762686 4.363395 0.000000 4.584141 7.563716 6.149441 6.808080 6.138983 7.565177 5.458922 6.221435 3.942092 8.240989 7.473668 3.410524 3.443428 9.602757 8.260800 2.172592 2.183780 1.095047 10.204419 9.611996 6.741975 8.554643 5.915392 4.353804 10.269889 7.969081 2.532907 2.515163 0.000000 8.578596 4.675132 7.474913 8.861942 5.297794 9.046068 7.020439 5.597025 8.050688 3.382461 3.899980 8.768724 8.604298 2.169820 3.456651 9.889178 9.740437 10.333132 1.095156 2.180235 8.437889 10.207060 7.224068 8.306747 2.528828 4.367394 10.526207 10.301072 11.280787 0.000000 8.616691 5.256079 7.593555 9.419701 4.720830 9.432551 7.065360 5.572630 7.713118 3.864932 3.407717 8.470447 7.924616 3.458795 2.171021 9.346256 8.843748 9.513230 2.177698 1.095068 8.830549 10.773009 7.573825 7.583496 4.369498 2.528555 10.041142 9.214777 10.333274 2.489977 0.000000 6.254232 4.946543 2.335703 3.224495 5.280657 1.020181 3.828327 4.532540 4.564338 5.915242 6.086765 5.742316 4.574604 6.913185 7.242168 6.724068 5.736005 6.710763 7.929194 8.071713 2.052406 2.170171 4.258859 3.975724 7.095528 7.649597 7.662208 6.093320 7.658067 8.800648 9.025273 0.000000 7.521062 6.384714 4.285594 3.664511 7.397609 2.132340 5.581229 6.392995 6.478923 7.485560 8.035496 7.377571 6.799470 8.229376 9.258640 8.413664 7.900324 8.641893 9.413619 9.870704 3.205128 1.105652 5.534246 6.401414 8.077967 9.838385 9.180175 8.356271 9.568466 10.131826 10.866356 2.579844 0.000000 7.264826 7.013433 4.298691 3.684916 7.569099 2.130971 5.582686 6.655224 6.073977 8.173163 8.469731 6.895528 6.165300 9.133536 9.706547 7.694943 7.031843 7.748076 10.276055 10.530073 3.217748 1.105453 5.659856 5.838582 9.145402 10.127396 8.456940 7.380816 8.557074 11.110378 11.519686 2.573577 1.800134 0.000000 6.299689 6.199974 3.926244 2.457117 7.185618 2.087112 4.939383 6.062258 5.639446 7.488866 8.008735 6.266803 6.140119 8.378469 9.345027 7.230529 7.114567 7.609127 9.649927 10.075232 2.536199 1.101334 4.682275 6.025349 8.248376 9.902363 7.870254 7.704354 8.498774 10.445198 11.125996 3.018348 1.792971 1.793033 0.000000 C16H13FN2O3 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 0 287.1812031999998 AuxInfo=1/0/N:22,17,18,20,19,13,16,15,14,9,12,11,10,7,8,21,1,6,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35FOOO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s5s7;s7;s2;s5s10;s1s9;s9;s10;s11;s12;s13;s16s17;s14;s15s19;s3s4s6;s6;s7;s13;s14;s15;s16;s17;s18;s19;s20;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3435598 0.1899626 0.1439335 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= 12561 NPrTT= 65481 LenC2= 10725 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.13D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1050.87868674420 -1050.71237766224 0.166309081964 -1051.11172839699 -0.399350734757 -1051.11325371511 -0.001525318117 -1051.16661782276 -0.053364107646 -1051.22812600514 -0.061508182388 -1051.22931981710 -0.001193811957 -1051.22947044105 -0.000150623947 -1051.22950548127 -0.000035040217 -1051.22951159852 -0.000006117256 -1051.22955475378 -0.000043155258 -1051.22955453011 0.000000223669 -1051.22955513846 -0.000000608350 -1051.22955530776 -0.000000169296 -1051.22955533835 -0.000000030589 -1051.22955533928 -0.000000000937 -1051.22955533929 -0.000000000003 -1051.22955533936 -0.000000000075 -1051.22955534 18 1.046334542117e+03 -5.859696546874e+03 2.061091992540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062812. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.34D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.17D+02 2.50D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.51D-01 8.31D-02. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.65D-04 1.48D-03. 88 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.81D-08 2.00D-05. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 7.90D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.49D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.399 -13.223 189.041 0.732 17.232 157.859 397.031 -32.804 330.887 19.399 60.030 355.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3018.100S 2017-10-18T07:05:03.000+02:00 -24.27368 -18.83938 -18.80380 -18.74863 -14.03734 -14.01837 -10.04680 -10.00347 -9.99166 -9.98672 -9.97455 -9.94856 -9.93601 -9.93119 -9.92682 -9.92315 -9.92214 -9.92049 -9.91910 -9.91878 -9.91673 -9.91332 -1.10166 -1.03791 -1.00659 -0.92966 -0.86512 -0.85804 -0.79617 -0.78852 -0.73502 -0.69479 -0.68951 -0.68396 -0.66637 -0.63803 -0.58028 -0.56990 -0.56420 -0.55097 -0.54822 -0.53048 -0.50393 -0.48644 -0.47737 -0.45911 -0.45089 -0.44196 -0.42988 -0.42501 -0.41973 -0.41624 -0.40858 -0.40008 -0.39851 -0.39239 -0.38771 -0.38222 -0.36499 -0.36373 -0.35541 -0.34421 -0.33946 -0.33454 -0.32397 -0.31848 -0.31778 -0.30976 -0.30717 -0.30028 -0.25802 -0.24746 -0.23837 -0.23345 -0.22907 -0.22639 -0.22511 -0.22017 -0.08096 -0.05100 -0.04064 -0.04011 -0.01983 -0.00586 0.04003 0.05353 0.06363 0.07767 0.08096 0.09328 0.09807 0.10477 0.11437 0.12331 0.12667 0.13067 0.13287 0.13679 0.14028 0.14271 0.14452 0.14917 0.16277 0.16482 0.16906 0.17836 0.18767 0.19651 0.20930 0.21519 0.21828 0.22470 0.23364 0.24433 0.24615 0.25451 0.26097 0.26190 0.26624 0.27115 0.28046 0.28645 0.29793 0.30223 0.31607 0.32302 0.32493 0.33260 0.33569 0.33792 0.34058 0.34216 0.35648 0.35943 0.36211 0.36580 0.37319 0.37763 0.38222 0.38884 0.39104 0.39555 0.39829 0.40035 0.40699 0.41203 0.42228 0.42870 0.44673 0.45004 0.46065 0.46746 0.47450 0.48474 0.49120 0.50115 0.50467 0.51797 0.53035 0.54680 0.56249 0.57413 0.58198 0.59342 0.59697 0.60116 0.60527 0.60991 0.61217 0.62777 0.63853 0.64450 0.68657 0.68983 0.70003 0.71876 0.73807 0.74961 0.76433 0.77459 0.81582 0.82974 0.83384 0.86600 0.86820 0.88078 0.89514 0.90035 0.91242 0.92203 0.92250 0.93821 0.95940 0.96292 0.97798 0.98945 0.99544 1.00233 1.04327 1.04759 1.05369 1.06450 1.08536 1.09230 1.09804 1.11657 1.12452 1.13647 1.18334 1.18653 1.20485 1.24629 1.26480 1.28292 1.29643 1.34168 1.40198 1.44713 1.46935 1.49144 1.67045 1.73772 1.79209 1.94038 22.27030 22.35795 22.37255 22.46806 22.51153 22.51994 22.53786 22.55673 22.56774 22.61328 22.62649 22.65268 22.65575 22.66170 22.75469 22.76888 31.46176 31.54041 41.51085 41.52773 41.53662 52.99310 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 F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.196988 -0.240609 -0.321241 -0.279051 -0.026915 -0.377609 -0.294613 0.202023 0.315831 0.238643 0.037369 0.145952 -0.299923 -0.366924 -0.344491 -0.368046 -0.245422 -0.200162 -0.210998 -0.221708 0.333346 -0.605830 0.308915 0.258454 0.257176 0.257137 0.255317 0.229349 0.233868 0.232896 0.231690 0.328782 0.230915 0.230256 0.272611 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 F O O O N N C C C C C C C C C C C C C C C C -0.196988 -0.240609 -0.321241 -0.279051 -0.026915 -0.048826 0.014301 0.202023 0.315831 0.238643 0.037369 0.145952 -0.041469 -0.109749 -0.087354 -0.112730 -0.016073 0.033706 0.021897 0.009981 0.333346 0.127952 0.00000 -3.06429462e-01 4.71912864e-01 -1.45608700e+00 2.45399463e+02 -1.32229857e+01 1.89041060e+02 7.31854840e-01 1.72316833e+01 1.57858719e+02 -0.0006 -0.0004 -0.0003 3.0051 3.6160 7.1691 12.6362 20.1980 27.1199 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 12.6202 19.9243 27.0986 41.1421 48.9514 57.7914 99.7262 123.4961 144.3910 160.2875 181.2506 204.7008 209.5746 244.8246 254.8534 287.2105 309.2032 341.1094 423.0551 441.5026 448.8225 454.1977 509.0608 520.8205 541.6592 566.4636 575.8231 577.0562 610.5203 615.4272 642.8032 684.4007 692.1932 730.4413 755.3764 757.9693 765.8570 767.6997 781.7655 820.0150 848.1739 855.9942 864.5243 870.1579 876.0557 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