Gaussian 09 GINC-KIMIK2132 CBGUSER 000077143 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12198.inp" -scrdir="/scratch/" chk=000077143.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077143 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 9 28 10 29 5 6 7 8 15 9 16 17 10 18 19 11 12 20 21 22 23 13 24 14 25 15 26 15 27 1.422 0.9724 1.4221 0.9725 1.24 1.4495 1.4495 1.4103 1.3728 1.5192 1.0967 1.0989 1.5192 1.0968 1.0989 1.3948 1.395 1.0952 1.0935 1.0953 1.0934 1.3949 1.0843 1.3949 1.0844 1.3947 1.0878 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 7 3 4 4 4 9 9 16 4 4 4 10 10 18 4 4 11 1 1 1 6 6 20 2 2 2 7 7 22 8 8 13 8 8 14 11 11 15 12 12 15 5 5 13 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 28 29 7 8 8 15 9 16 17 16 17 17 10 18 19 18 19 19 11 12 12 6 20 21 20 21 21 7 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 107.4704 107.4683 119.1465 120.4269 120.4234 113.7139 110.0023 113.0952 109.9725 112.2835 108.1641 103.0027 110.0039 113.0397 110.0295 112.2669 108.1517 103.0344 120.0037 120.0029 119.9934 109.4514 107.7434 108.1327 110.7271 113.2733 107.3262 109.4507 107.7303 108.133 110.6833 113.3486 107.305 120.0075 123.6299 116.3623 119.9975 123.6305 116.372 119.9967 119.0385 120.9647 119.9985 119.0398 120.9617 119.9996 119.994 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 3 3 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 15 15 9 9 9 9 9 9 9 9 9 10 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 15 15 15 15 6 20 21 7 22 23 9 16 17 9 16 17 10 18 19 10 18 19 11 12 11 12 13 14 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 5 14 5 14 5 13 5 13 61.2258 -178.304 -62.5943 61.2702 -178.3208 -62.6426 -97.9515 135.6128 21.0789 81.4079 -45.0278 -159.5617 -99.2267 134.401 19.8247 81.4139 -44.9585 -159.5348 179.9987 -0.0015 -0.6501 179.3497 89.995 -90.0094 178.4689 59.8352 -60.7877 -54.6396 -173.2733 66.1038 58.3372 -60.2965 179.0806 178.4717 59.8812 -60.7348 -54.7216 -173.312 66.0719 58.2773 -60.3132 179.0708 -179.9897 0.1885 0.0106 -179.8112 179.994 0.1099 -0.0062 -179.8904 -0.0106 -179.9794 179.8238 -0.1451 0.0019 -179.9644 179.8943 -0.072 -179.9981 0.0062 -0.0299 179.9745 -179.9975 -0.0019 -0.0319 179.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6397 LenP2D= 21507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.81D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00444 0.00512 0.00750 0.01044 0.01165 0.01184 0.01400 0.01505 0.01953 0.02000 0.02085 0.02147 0.02152 0.02156 0.02174 0.02220 0.02425 0.02701 0.04219 0.04429 0.05009 0.05264 0.05560 0.05609 0.05882 0.05915 0.09529 0.09558 0.11566 0.11623 0.12958 0.13099 0.13771 0.13872 0.15246 0.15767 0.15945 0.16000 0.16086 0.16263 0.21325 0.21692 0.21958 0.21991 0.22036 0.23260 0.23444 0.24221 0.24657 0.24994 0.26522 0.28848 0.30450 0.30641 0.33797 0.33855 0.34045 0.34173 0.34213 0.34401 0.34531 0.34647 0.35055 0.35101 0.35367 0.35483 0.38145 0.38352 0.39631 0.41414 0.42155 0.42230 0.43202 0.44396 0.46265 0.46600 0.46961 0.50913 0.52880 0.53609 0.82505 RFO step: Lambda=-1.73258872D-06. 1 2 3 0.00257592 0.00000865 0.00000000 0.00000755 0.00000041 0.00000041 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 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 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 2.77131 1.87166 2.77163 1.87165 2.45073 2.79245 2.79186 2.63467 2.71878 2.93185 2.09117 2.08702 2.93206 2.09166 2.08714 2.71629 2.72587 2.08376 2.09616 2.08371 2.09593 2.64286 2.06534 2.63536 2.06663 2.68616 2.07094 2.69423 2.07136 1.91783 1.91717 2.02459 2.13146 2.12708 2.00640 1.97063 1.92623 1.89727 1.92553 1.88121 1.85877 1.97234 1.92443 1.89796 1.92468 1.88133 1.85889 2.11769 2.11168 2.05380 1.93498 1.82845 1.95338 1.91969 1.93388 1.89005 1.93393 1.82831 1.95332 1.92047 1.93442 1.88997 2.10692 2.10330 2.07294 2.11562 2.09482 2.07271 2.11014 2.11442 2.05858 2.10075 2.12009 2.06231 2.02443 2.17966 2.07909 1.27702 -2.93609 -0.89191 1.27466 -2.93814 -0.89416 -1.63613 2.48297 0.45042 1.49493 -0.66916 -2.70172 -1.64857 2.47177 0.43967 1.50354 -0.65931 -2.69141 3.08849 -0.05561 -0.06426 3.07483 -3.14101 0.00370 3.01383 0.99981 -1.08936 -1.10489 -3.11890 1.07511 0.91804 -1.09597 3.09804 3.02431 1.01061 -1.07932 -1.09617 -3.10986 1.08339 0.92652 -1.08718 3.10607 3.13450 -0.01606 -0.00467 3.12795 3.13926 -0.01189 -0.00474 3.12729 0.00984 3.14127 -3.12294 0.00849 0.00899 3.14082 -3.12316 0.00867 3.13893 -0.00559 0.00718 -3.13733 3.13456 -0.00384 0.00241 -3.13598 -0.00007 -0.00024 -0.00006 -0.00024 0.00012 0.00000 -0.00001 -0.00021 0.00008 -0.00008 -0.00011 -0.00004 -0.00013 -0.00016 -0.00002 -0.00018 -0.00038 -0.00011 -0.00011 -0.00010 -0.00008 -0.00007 -0.00001 -0.00006 -0.00002 -0.00019 -0.00005 0.00009 -0.00005 -0.00003 -0.00003 0.00009 -0.00008 0.00000 -0.00024 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00016 -0.00005 0.00021 -0.00009 0.00005 -0.00001 -0.00002 0.00010 -0.00002 -0.00008 0.00005 -0.00001 -0.00002 0.00008 -0.00002 -0.00004 0.00004 0.00000 -0.00014 0.00010 0.00004 -0.00004 -0.00008 0.00013 0.00004 -0.00007 0.00004 -0.00003 0.00005 -0.00002 0.00009 0.00005 0.00005 0.00008 0.00005 0.00005 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00024 -0.00003 -0.00023 0.00035 -0.00010 0.00004 0.00008 -0.00127 -0.00009 -0.00025 -0.00001 -0.00010 -0.00029 0.00002 0.00009 -0.00016 -0.00014 -0.00009 -0.00014 -0.00008 -0.00004 -0.00006 0.00012 -0.00007 -0.00006 -0.00011 0.00035 -0.00012 -0.00005 -0.00004 -0.00021 0.00005 0.00015 -0.00036 -0.00001 0.00013 0.00015 -0.00008 -0.00005 -0.00016 -0.00002 0.00018 0.00012 -0.00002 -0.00007 -0.00020 -0.00021 0.00001 0.00020 -0.00013 0.00004 0.00001 -0.00008 0.00020 -0.00005 -0.00021 0.00000 0.00005 -0.00012 0.00032 -0.00006 0.00009 0.00022 -0.00031 -0.00032 0.00029 0.00003 -0.00010 -0.00023 0.00033 0.00021 -0.00017 -0.00004 0.00075 -0.00067 -0.00008 0.00269 0.00255 0.00252 0.00273 0.00249 0.00244 -0.00029 -0.00028 -0.00025 -0.00049 -0.00048 -0.00045 -0.00031 -0.00040 -0.00033 -0.00011 -0.00020 -0.00013 -0.00131 -0.00164 -0.00152 -0.00186 -0.00045 -0.00111 -0.00101 -0.00093 -0.00094 -0.00090 -0.00082 -0.00083 -0.00116 -0.00109 -0.00110 -0.00094 -0.00075 -0.00080 -0.00074 -0.00055 -0.00060 -0.00103 -0.00084 -0.00089 -0.00011 -0.00023 0.00021 0.00010 0.00057 0.00124 0.00024 0.00092 -0.00004 -0.00145 0.00007 -0.00134 -0.00086 -0.00057 -0.00153 -0.00124 -0.00119 -0.00057 0.00018 0.00080 0.00170 0.00102 0.00142 0.00074 0.00014 -0.00024 0.00016 -0.00024 0.00057 0.00014 0.00007 -0.00061 0.00090 -0.00004 -0.00013 -0.00013 -0.00019 -0.00025 -0.00008 -0.00026 -0.00056 -0.00015 -0.00025 -0.00012 -0.00016 -0.00008 0.00006 -0.00017 0.00000 -0.00033 -0.00007 0.00022 -0.00007 -0.00001 0.00001 0.00026 -0.00026 0.00001 -0.00008 0.00011 -0.00007 0.00013 0.00006 -0.00049 0.00026 -0.00001 -0.00031 0.00021 -0.00021 -0.00002 0.00039 -0.00048 0.00005 0.00043 -0.00063 0.00031 -0.00018 -0.00002 0.00040 0.00012 -0.00056 0.00040 -0.00017 0.00003 0.00019 0.00014 -0.00009 -0.00016 0.00025 -0.00040 0.00014 0.00026 -0.00004 -0.00057 0.00063 0.00025 -0.00030 0.00005 0.00003 0.00011 -0.00013 0.00616 0.00600 0.00623 0.00586 0.00584 0.00616 0.00191 0.00180 0.00145 0.00230 0.00218 0.00184 0.00080 0.00132 0.00091 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-0.00006 -0.00072 0.00043 0.00029 -0.00014 -0.00080 0.00095 0.00046 -0.00047 0.00001 0.00078 -0.00056 -0.00021 0.00885 0.00855 0.00875 0.00860 0.00833 0.00860 0.00162 0.00152 0.00120 0.00180 0.00171 0.00139 0.00049 0.00092 0.00058 0.00031 0.00074 0.00040 -0.00345 -0.00186 -0.00326 -0.00167 -0.00076 -0.00362 -0.00154 -0.00147 -0.00186 -0.00139 -0.00132 -0.00172 -0.00160 -0.00153 -0.00192 -0.00169 -0.00168 -0.00204 -0.00207 -0.00206 -0.00242 -0.00202 -0.00201 -0.00238 0.00147 0.00175 -0.00007 0.00021 0.00029 0.00086 0.00182 0.00239 -0.00171 -0.00051 -0.00198 -0.00079 -0.00180 -0.00168 -0.00236 -0.00225 -0.00093 0.00175 -0.00208 0.00060 0.00294 0.00000 0.00283 -0.00011 2.77142 1.87118 2.77176 1.87118 2.45164 2.79248 2.79196 2.63413 2.71841 2.93171 2.09079 2.08688 2.93176 2.09112 2.08707 2.71611 2.72516 2.08346 2.09583 2.08345 2.09568 2.64274 2.06534 2.63531 2.06656 2.68576 2.07076 2.69480 2.07117 1.91777 1.91714 2.02464 2.13125 2.12724 2.00596 1.97074 1.92629 1.89756 1.92551 1.88066 1.85887 1.97232 1.92429 1.89830 1.92445 1.88123 1.85908 2.11700 2.11175 2.05443 1.93422 1.82881 1.95322 1.91958 1.93448 1.89011 1.93316 1.82872 1.95320 1.92038 1.93493 1.89005 2.10692 2.10336 2.07288 2.11490 2.09526 2.07300 2.11000 2.11362 2.05953 2.10121 2.11962 2.06232 2.02521 2.17910 2.07888 1.28588 -2.92755 -0.88315 1.28326 -2.92981 -0.88555 -1.63450 2.48450 0.45162 1.49673 -0.66745 -2.70033 -1.64807 2.47269 0.44026 1.50385 -0.65857 -2.69100 3.08503 -0.05747 -0.06752 3.07316 3.14142 0.00007 3.01229 0.99835 -1.09123 -1.10628 -3.12023 1.07338 0.91644 -1.09750 3.09611 3.02262 1.00893 -1.08137 -1.09823 -3.11192 1.08097 0.92450 -1.08919 3.10370 3.13597 -0.01431 -0.00474 3.12817 3.13955 -0.01103 -0.00292 3.12968 0.00813 3.14076 -3.12492 0.00770 0.00719 3.13914 -3.12552 0.00642 3.13799 -0.00383 0.00510 -3.13673 3.13750 -0.00384 0.00525 -3.13609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000376 0.000076 0.009598 0.002577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.466264e-06 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 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 9 28 10 29 5 6 7 8 15 9 16 17 10 18 19 11 12 20 21 22 23 13 24 14 25 15 26 15 27 1.4665 0.9904 1.4667 0.9904 1.2969 1.4777 1.4774 1.3942 1.4387 1.5515 1.1066 1.1044 1.5516 1.1069 1.1045 1.4374 1.4425 1.1027 1.1092 1.1027 1.1091 1.3985 1.0929 1.3946 1.0936 1.4215 1.0959 1.4257 1.0961 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 9 10 6 6 7 3 4 4 4 9 9 16 4 4 4 10 10 18 4 4 11 1 1 1 6 6 20 2 2 2 7 7 22 8 8 13 8 8 14 11 11 15 12 12 15 5 5 13 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 28 29 7 8 8 15 9 16 17 16 17 17 10 18 19 18 19 19 11 12 12 6 20 21 20 21 21 7 22 23 22 23 23 13 24 24 14 25 25 15 26 26 15 27 27 13 14 14 109.8838 109.8459 116.0004 122.1239 121.8729 114.9585 112.909 110.3647 108.7055 110.3247 107.7852 106.4998 113.0069 110.2615 108.7454 110.2758 107.792 106.5068 121.3349 120.9906 117.6743 110.8661 104.7627 111.9207 109.9899 110.8031 108.2916 110.8062 104.7546 111.9173 110.0348 110.8343 108.2873 120.7174 120.5102 118.7705 121.2159 120.0246 118.7573 120.9022 121.1476 117.9478 120.3638 121.4721 118.1617 115.9912 124.8855 119.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 28 28 28 29 29 29 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 3 3 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 12 12 4 4 11 11 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 15 15 9 9 9 9 9 9 9 9 9 10 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 15 15 15 6 20 21 7 22 23 9 16 17 9 16 17 10 18 19 10 18 19 11 12 11 12 13 14 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 5 14 5 14 5 13 5 73.1681 -168.2257 -51.1025 73.0327 -168.343 -51.2314 -93.7431 142.264 25.8071 85.6529 -38.34 -154.7969 -94.456 141.6219 25.1915 86.1463 -37.7757 -154.2062 176.9572 -3.1862 -3.6821 176.1746 180.0336 0.2117 172.6795 57.285 -62.4159 -63.3056 -178.7001 61.599 52.5999 -62.7946 177.5045 173.2801 57.9037 -61.8407 -62.8056 -178.182 62.0735 53.0858 -62.2906 177.9649 179.5937 -0.9203 -0.2675 179.2185 179.8664 -0.6815 -0.2718 179.1803 0.5638 179.9814 -178.931 0.4866 0.5151 179.9556 -178.9438 0.4967 179.8472 -0.32 0.4115 -179.7558 179.5969 -0.2198 0.1381 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.647224 0.000000 8.214561 8.588756 0.000000 3.673889 3.673917 6.176858 0.000000 7.874380 7.874048 1.240005 5.572874 0.000000 2.401888 4.568450 7.012114 1.449476 6.429633 0.000000 4.559726 2.401916 7.009595 1.449457 6.429478 2.499685 0.000000 4.461184 4.461181 4.797572 1.410295 4.162580 2.482021 2.481960 0.000000 1.422046 5.627700 7.123445 2.432169 6.785240 1.519211 3.361041 3.193506 0.000000 5.634571 1.422068 7.556586 2.432198 6.785009 3.372894 1.519236 3.193541 4.584234 0.000000 5.768662 4.322309 4.296355 2.429380 3.669521 3.757241 2.842124 1.394845 4.428209 3.293173 0.000000 4.326728 5.772103 4.296558 2.429506 3.669640 2.842236 3.757310 1.395002 3.298976 4.432706 2.415997 0.000000 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0.000000 2.042318 5.384622 7.533561 2.697217 7.284077 2.164560 3.182598 3.604162 1.095240 4.564348 4.626531 4.010884 5.737369 5.253483 6.001109 3.088471 2.477778 3.496265 2.802707 0.000000 2.045939 6.230836 6.281370 2.741703 6.059677 2.194664 3.854315 3.006007 1.093505 5.118525 4.194453 2.799987 4.995610 3.898977 4.874389 2.610804 3.075463 4.174453 3.935102 1.763137 0.000000 5.403643 2.042185 8.134249 2.696964 7.284446 3.200479 2.164046 3.604352 4.574568 1.095260 4.004156 4.633018 5.248464 5.742632 6.001464 3.527145 2.822462 3.088131 2.477077 4.702222 5.234357 0.000000 6.240979 2.045874 6.914112 2.742393 6.060330 3.868045 2.195508 3.006996 5.121187 1.093389 2.792470 4.201277 3.893631 5.001296 4.875134 4.202143 3.949796 2.611473 3.075858 5.226192 5.473936 1.762819 0.000000 6.253614 3.576473 5.078506 2.719289 4.508288 4.163044 2.536743 2.190077 4.880463 2.832458 1.084270 3.421535 2.112937 3.872363 3.372440 4.656678 4.715467 2.104188 3.578056 4.873538 4.812236 3.752505 2.345094 0.000000 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4.980989 2.561830 4.501692 5.894911 1.948892 4.108395 5.876921 5.269033 6.739542 6.483234 5.687790 4.803287 2.395152 2.901871 5.558430 6.383187 2.841787 2.296584 3.196852 6.486431 5.398994 7.791744 7.477916 0.000000 0.7375025 0.3440090 0.2464719 -9.95992 -9.95078 -9.95057 -9.94606 -9.94603 -9.93437 -9.92476 -9.92474 -9.91575 -9.91568 -1.08712 -0.96039 -0.95970 -0.89321 -0.81467 -0.75121 -0.72307 -0.69920 -0.67902 -0.62995 -0.60437 -0.57729 -0.57516 -0.53553 -0.50551 -0.48678 -0.46982 -0.46629 -0.45869 -0.43830 -0.42940 -0.42835 -0.40409 -0.39977 -0.39857 -0.39376 -0.38834 -0.37781 -0.36552 -0.34934 -0.34777 -0.33832 -0.32390 -0.29456 -0.28932 -0.26549 -0.24769 -0.23718 -0.23397 -0.18535 -0.17207 -0.14698 -0.05413 -0.03224 0.01321 0.02772 0.06409 0.07451 0.08425 0.09313 0.09639 0.10593 0.12233 0.12998 0.13399 0.13747 0.14514 0.14688 0.15864 0.16135 0.16489 0.17667 0.18716 0.19528 0.19896 0.20611 0.21428 0.23315 0.23873 0.24887 0.25106 0.28070 0.28705 0.29187 0.30937 0.31608 0.31955 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H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13229 0.85954 0.94505 0.89222 1.20891 1.13011 1.12670 0.43632 0.35135 0.32841 1.13229 0.85954 0.94508 0.89218 1.18558 1.14583 1.13429 0.42242 0.35986 0.33376 1.13274 0.85881 0.99904 0.90579 1.35737 0.88768 1.04596 0.43222 0.30116 0.24208 1.15903 0.83122 0.80276 0.71569 0.94250 0.99352 1.18216 0.03182 0.12965 0.35682 1.16013 0.82979 0.93787 0.82300 1.03201 0.75105 1.00205 0.12612 0.19211 0.14980 1.17427 0.81418 0.73685 0.63353 0.92266 0.83248 0.91259 0.20996 0.10443 0.15748 1.17427 0.81418 0.73682 0.63369 0.91765 0.84407 0.90611 0.20291 0.11260 0.15555 1.17436 0.81405 0.77067 0.25834 0.83882 0.93491 0.82828 -0.09564 -0.14401 0.12129 1.17434 0.81421 0.74837 0.57955 0.91230 0.78685 0.91924 0.20173 0.07519 0.12839 1.17434 0.81421 0.74841 0.57960 0.90545 0.80353 0.90928 0.20095 0.08729 0.11793 1.17425 0.81409 0.74773 0.50502 0.92608 0.90976 0.83104 0.04085 0.14105 0.24801 1.17425 0.81409 0.74766 0.50501 0.92475 0.91264 0.82947 0.04005 0.14817 0.24190 1.17433 0.81403 0.74936 0.55995 0.92855 0.91026 0.79627 0.12301 0.14797 0.21776 1.17434 0.81403 0.74936 0.55971 0.93014 0.89902 0.80570 0.12663 0.13528 0.22635 1.17419 0.81390 0.77312 0.28116 0.85791 0.93314 0.87683 -0.04793 -0.11083 0.15129 0.51952 0.25392 0.51565 0.22567 0.51945 0.25347 0.51561 0.22531 0.51966 0.24998 0.52289 0.24880 0.51961 0.24996 0.52305 0.24910 0.52133 0.23920 0.52125 0.23973 0.51634 0.23716 0.51633 0.23716 0.50024 0.16329 0.50021 0.16323 1.9872 -0.1187 -0.3814 2.0270 -121.4829 -87.8095 -87.9201 0.4612 1.0907 -13.5966 -22.4121 11.2613 11.1507 0.4612 1.0907 -13.5966 8.1435 -6.3806 1.4445 -73.5015 3.2054 -9.0385 7.8167 -0.3976 -3.6216 -14.2581 -4309.7181 -1652.6300 -242.8665 34.2410 22.4706 -11.8129 -158.4894 -2.7228 8.6509 -1077.5381 -618.9603 -276.8969 -91.9075 -11.5410 -5.5634 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546154 0.000000 8.588746 9.288959 0.000000 3.801053 3.801928 6.410134 0.000000 8.334614 8.261630 1.296870 5.692459 0.000000 2.485670 4.591795 7.114744 1.477699 6.615613 0.000000 4.581356 2.485003 7.465975 1.477386 6.575133 2.506060 0.000000 4.669058 4.666039 5.039411 1.394206 4.298503 2.513653 2.510330 0.000000 1.466517 5.624828 7.506978 2.524981 7.117412 1.551469 3.391507 3.339171 0.000000 5.625638 1.466686 8.021458 2.526243 7.075206 3.399996 1.551578 3.341644 4.623537 0.000000 6.023770 4.615696 4.758095 2.468658 3.726947 3.835657 2.923035 1.437398 4.633353 3.486401 0.000000 4.619130 6.028774 4.193207 2.468916 3.795270 2.923554 3.835133 1.442469 3.481158 4.643124 2.464304 0.000000 7.036145 5.892002 3.581288 3.742099 2.425460 4.978201 4.321039 2.464900 5.668921 4.795125 1.398542 2.822733 0.000000 5.885413 7.047441 2.801382 3.743538 2.539473 4.317778 4.981646 2.471973 4.780687 5.686164 2.833962 1.394570 2.454762 0.000000 6.998670 7.006228 2.307898 4.257054 1.438715 5.192305 5.194533 2.862862 5.750749 5.766195 2.453238 2.446961 1.421452 1.425724 0.000000 2.778439 5.301773 6.735167 2.132196 6.384796 1.106601 3.364623 2.707496 2.196427 3.986016 4.095974 2.656026 5.048010 3.973394 5.018455 0.000000 2.654595 4.137465 8.117080 2.109517 7.567641 1.104403 2.550410 3.368267 2.161829 3.132315 4.545584 3.950662 5.789253 5.335246 6.137270 1.771574 0.000000 5.284034 2.772941 7.301986 2.130823 6.309606 3.361090 1.106859 2.698217 3.970470 2.196089 2.650288 4.088996 3.972139 5.045853 5.014352 4.222392 3.573353 0.000000 4.120711 2.657442 8.368020 2.109801 7.534538 2.548500 1.104465 3.364939 3.121632 2.162059 3.948738 4.542829 5.335381 5.787831 6.135525 3.573437 2.291278 1.771910 0.000000 2.047118 5.310355 8.093299 2.769503 7.585316 2.189207 3.179041 3.721446 1.102678 4.544483 4.812268 4.163702 5.936799 5.430409 6.218367 3.106399 2.513361 3.595044 2.661956 0.000000 2.143751 6.311145 6.718327 2.823913 6.427625 2.204516 3.906138 3.171449 1.109241 5.221016 4.432252 2.978822 5.253364 4.113109 5.141996 2.560542 3.093698 4.283325 3.855587 1.792787 0.000000 5.321569 2.047137 8.415333 2.776546 7.581114 3.195972 2.189859 3.734855 4.554289 1.102653 4.177441 4.834756 5.453350 5.965978 6.245486 3.621500 2.678284 3.106566 2.510863 4.625643 5.276420 0.000000 6.311043 2.143761 7.371506 2.821566 6.375094 3.910284 2.204915 3.172146 5.218473 1.109116 2.987111 4.440978 4.133530 5.273758 5.162200 4.294711 3.861060 2.563507 3.094170 5.263923 5.644460 1.792617 0.000000 6.442858 3.840354 5.702254 2.728772 4.575206 4.202402 2.584810 2.203578 5.046020 2.956324 1.092931 3.465745 2.149830 3.926641 3.433477 4.647382 4.705257 2.076319 3.627394 5.026943 5.020646 3.851981 2.438171 0.000000 3.840715 6.440185 4.857642 2.718950 4.680885 2.573429 4.191871 2.203496 2.946315 5.045995 3.462442 1.093616 3.916186 2.146695 3.430430 2.068201 3.616568 4.632456 4.691790 3.836615 2.427199 5.039152 5.019530 4.384575 0.000000 8.058188 6.228433 3.873989 4.642077 2.586084 5.963513 4.978349 3.465922 6.662055 5.306419 2.177709 3.918166 1.095894 3.436741 2.163713 6.087084 6.709397 4.470456 6.011379 6.836380 6.266651 6.068039 4.540609 2.491511 5.011455 0.000000 6.221414 8.070559 2.500701 4.643201 2.774160 4.973951 5.966176 3.474253 5.291265 6.679845 3.929649 2.177710 3.437750 1.096115 2.170088 4.470130 6.009582 6.084022 6.706431 6.045291 4.518491 6.866978 6.287697 5.022114 2.493101 4.323620 0.000000 0.990440 7.148957 8.322307 4.156197 8.202395 2.781706 5.149584 4.833300 2.029697 6.100576 6.249576 4.508105 7.140990 5.687558 6.922854 2.672363 3.079262 5.889743 4.841263 2.879835 2.374866 5.718800 6.674645 6.798484 3.571899 8.205526 5.870343 0.000000 7.141435 0.990437 9.203486 4.152325 8.096160 5.154007 2.779305 4.821858 6.092196 2.029400 4.496362 6.245166 5.686046 7.143111 6.920695 5.900714 4.853413 2.664474 3.082168 5.699560 6.666522 2.879703 2.375063 3.563002 6.787489 5.869651 8.208409 7.769506 0.000000 0.7441769 0.3105915 0.2266987 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6335 LenP2D= 21172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.28D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.307592213827 -723.320692691900 -0.013100478073 -721.123852284557 2.196840407343 -723.400202345007 -2.276350060450 -722.261907025321 1.138295319686 -723.508854968854 -1.246947943534 -723.365684748784 0.143170220071 -723.543980223069 -0.178295474285 -723.568128348087 -0.024148125018 -723.569636165410 -0.001507817323 -723.569668509379 -0.000032343969 -723.569674414104 -0.000005904725 -723.569678096262 -0.000003682158 -723.569680875014 -0.000002778752 -723.569762984494 -0.000082109480 -723.569762911630 0.000000072864 -723.569763157842 -0.000000246212 -723.569763236732 -0.000000078890 -723.569763266119 -0.000000029386 -723.569763267102 -0.000000000983 -723.569763267130 -0.000000000028 -723.569763267156 -0.000000000026 -723.569763267141 0.000000000015 -723.569763267 23 7.214305010386e+02 -3.652393219215e+03 1.226313727905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81835509e-01 -4.66888625e-02 -1.50036805e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026157166 0.019972424 0.004675670 0.027777625 -0.018028203 -0.001695711 -0.034349550 0.018687353 0.043225103 -0.016963660 -0.000599609 -0.001173667 -0.039509701 -0.019276129 -0.041422180 0.007333796 -0.008749524 0.004568517 0.006655292 0.009047674 -0.003805869 0.044106250 0.001831443 0.002297536 -0.006013736 -0.000667924 0.005643542 -0.005063302 0.000294100 -0.006453211 -0.016678514 -0.015565044 0.005390906 -0.017059719 0.013772667 -0.008122835 0.002937663 -0.010724339 0.003674288 0.002697794 0.009673064 -0.006070456 0.047528249 0.001119312 0.000126366 -0.008493270 0.003454770 -0.005128707 0.005056462 -0.002597194 0.002263396 -0.008525130 -0.004089119 0.004341259 0.004968217 0.002967312 -0.001898930 0.004335587 -0.001250550 0.002544468 -0.012840554 -0.005289786 0.002951564 0.004416883 0.001569877 -0.002100060 -0.012833577 0.004298601 -0.004276334 0.005768917 -0.001891245 0.001533230 0.005733676 0.002529937 -0.000347970 -0.004572948 -0.003090154 0.000955439 -0.004665360 0.002705046 -0.001422851 -0.003699748 0.010446943 -0.013019416 -0.004204808 -0.010551702 0.012746914 0.047528249 0.013989773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -723.622889329461 -723.622992467926 -0.000103138466 -723.622984704178 0.000007763749 -723.622998033162 -0.000013328984 -723.622993836588 0.000004196574 -723.623001699752 -0.000007863164 -723.622940228277 0.000061471475 -723.622940366559 -0.000000138283 -723.622940275628 0.000000090931 -723.622940429050 -0.000000153422 -723.622940436147 -0.000000007097 -723.622940437071 -0.000000000924 -723.622940437297 -0.000000000226 -723.622940437303 -0.000000000005 -723.622940437318 -0.000000000016 -723.622940437 15 7.202413131320e+02 -3.601111632369e+03 1.201433733232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85948 0.94871 0.90656 1.14643 1.10404 1.18166 0.41687 0.33664 0.39223 1.13237 0.85948 0.94874 0.90663 1.13251 1.11941 1.18009 0.41153 0.34351 0.39060 1.13274 0.85893 0.98926 0.93200 1.27092 1.06481 0.94582 0.42468 0.29209 0.34647 1.15912 0.83114 0.80980 0.73482 0.94929 0.98295 1.15128 0.01903 0.14786 0.35708 1.16032 0.82962 0.94411 0.83341 0.94517 1.01472 0.76220 0.14117 0.15649 0.22994 1.17433 0.81419 0.73619 0.64439 0.91602 0.82029 0.90149 0.19952 0.09075 0.15078 1.17433 0.81419 0.73616 0.64442 0.90199 0.83680 0.89905 0.18449 0.10314 0.15082 1.17444 0.81408 0.77165 0.32050 0.83515 0.92793 0.79317 -0.08673 -0.14022 0.14290 1.17443 0.81425 0.74589 0.60104 0.88696 0.79143 0.89994 0.18484 0.09197 0.13051 1.17443 0.81425 0.74584 0.60127 0.87063 0.81159 0.89602 0.17199 0.10780 0.12803 1.17430 0.81413 0.74554 0.52553 0.92352 0.89453 0.82416 0.05125 0.12129 0.25776 1.17431 0.81410 0.74777 0.52880 0.92301 0.89750 0.81522 0.02843 0.12842 0.25219 1.17443 0.81398 0.75707 0.57492 0.93145 0.91773 0.74778 0.06741 0.14129 0.20765 1.17440 0.81400 0.75408 0.56836 0.93079 0.92128 0.75186 0.07062 0.13048 0.19823 1.17438 0.81396 0.76931 0.38109 0.85132 0.90690 0.83159 -0.01355 -0.03963 0.19620 0.51459 0.25873 0.51242 0.23330 0.51440 0.25923 0.51248 0.23338 0.51562 0.25693 0.51432 0.26602 0.51560 0.25690 0.51434 0.26593 0.51791 0.25516 0.51783 0.25700 0.51000 0.23542 0.50713 0.22250 0.48920 0.16824 0.48931 0.16849 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.424985 -0.424887 -0.257732 -0.142361 -0.017153 -0.447945 -0.445395 0.447116 -0.321260 -0.321854 -0.332009 -0.309750 -0.333705 -0.314099 0.128414 0.226678 0.254282 0.226371 0.254139 0.227455 0.219658 0.227493 0.219732 0.226932 0.225169 0.254572 0.270367 0.342559 0.342199 0.00000 2.15038358e+00 -1.25347691e-01 9.41454023e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4657 -0.3186 0.2393 5.4802 -139.4202 -80.7295 -87.0826 0.9269 -1.4195 -10.3463 -37.0095 21.6813 15.3282 0.9269 -1.4195 -10.3463 86.9483 -7.4811 3.7347 -36.7335 -9.5704 10.4461 2.4057 -0.9604 0.6179 -23.8435 -5311.6764 -1459.7899 -213.8640 96.8293 -91.4989 1.0272 -142.1581 -41.7928 22.2325 -1145.5249 -650.1730 -283.0559 -54.4027 -18.6870 5.2347 0 -723.6229404 5.633E-9 1.144E-4 -27.5156333,16.1195011,11.3961321,0.6891637,-1.0553515,-7.6922515 C01 [X(C10H14N2O3)] 2.1503836 -0.1253477 0.0941454 @ -0.000100695 0.000001138 -0.000265851 -0.000107181 -0.000008742 0.000261933 0.000019600 0.000148929 -0.000031855 -0.000148404 -0.000115276 0.000012399 -0.000084517 -0.000290682 0.000011560 0.000000796 0.000065129 -0.000094884 0.000062027 -0.000079551 0.000086671 -0.000390299 0.000246665 0.000023931 -0.000076065 -0.000031134 0.000098356 -0.000079366 0.000045534 -0.000060150 0.000177341 0.000020350 -0.000072975 0.000330529 -0.000095698 0.000023565 -0.000198393 0.000097651 -0.000192723 0.000056054 -0.000033689 0.000008128 0.000160305 -0.000013412 0.000154412 0.000051195 -0.000036042 0.000097543 -0.000022965 0.000049588 0.000006961 0.000057518 0.000053888 -0.000141104 -0.000012744 -0.000031985 0.000016816 -0.000080369 0.000036153 -0.000070354 0.000113207 0.000004724 -0.000026222 -0.000078774 -0.000034484 0.000060195 0.000081185 -0.000002157 0.000035224 -0.000016751 0.000008142 0.000029115 -0.000033651 -0.000019602 -0.000035839 0.000112407 0.000007720 0.000027364 0.000070297 0.000000612 0.000030631 0.000066854 -0.000076013 0.000251756 0.000070861 0.000082245 -0.000244600 196.11859999999996 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000077143 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16695.inp" -scrdir="/scratch/" chk=000077143-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 000077143 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000364 0.000121 0.023442 0.007385 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.220207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.8136438880 178 416 178 56 56 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 29 29 29 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.546154 0.000000 8.588746 9.288959 0.000000 3.801054 3.801929 6.410133 0.000000 8.334615 8.261631 1.296870 5.692459 0.000000 2.485670 4.591795 7.114744 1.477700 6.615613 0.000000 4.581356 2.485004 7.465974 1.477386 6.575133 2.506060 0.000000 4.669058 4.666040 5.039411 1.394206 4.298503 2.513654 2.510330 0.000000 1.466517 5.624828 7.506978 2.524981 7.117412 1.551469 3.391507 3.339171 0.000000 5.625638 1.466685 8.021458 2.526243 7.075206 3.399997 1.551578 3.341644 4.623536 0.000000 6.023770 4.615697 4.758095 2.468658 3.726947 3.835657 2.923035 1.437398 4.633353 3.486401 0.000000 4.619131 6.028775 4.193206 2.468916 3.795270 2.923555 3.835133 1.442470 3.481159 4.643125 2.464305 0.000000 7.036145 5.892002 3.581288 3.742098 2.425461 4.978201 4.321038 2.464899 5.668921 4.795125 1.398542 2.822733 0.000000 5.885413 7.047440 2.801383 3.743537 2.539474 4.317778 4.981645 2.471972 4.780687 5.686164 2.833962 1.394570 2.454761 0.000000 6.998671 7.006229 2.307897 4.257054 1.438716 5.192305 5.194533 2.862862 5.750750 5.766196 2.453239 2.446961 1.421453 1.425724 0.000000 2.778439 5.301773 6.735167 2.132196 6.384796 1.106601 3.364623 2.707497 2.196426 3.986016 4.095975 2.656026 5.048010 3.973394 5.018455 0.000000 2.654595 4.137465 8.117079 2.109517 7.567641 1.104402 2.550410 3.368267 2.161828 3.132315 4.545583 3.950663 5.789253 5.335246 6.137270 1.771574 0.000000 5.284033 2.772941 7.301986 2.130822 6.309606 3.361090 1.106859 2.698217 3.970469 2.196089 2.650287 4.088996 3.972138 5.045852 5.014352 4.222392 3.573352 0.000000 4.120710 2.657442 8.368020 2.109801 7.534539 2.548499 1.104465 3.364939 3.121632 2.162059 3.948738 4.542830 5.335381 5.787830 6.135525 3.573437 2.291277 1.771910 0.000000 2.047118 5.310355 8.093299 2.769503 7.585316 2.189207 3.179041 3.721446 1.102677 4.544482 4.812268 4.163702 5.936798 5.430408 6.218367 3.106398 2.513360 3.595044 2.661956 0.000000 2.143751 6.311145 6.718328 2.823913 6.427626 2.204516 3.906138 3.171449 1.109240 5.221016 4.432252 2.978822 5.253364 4.113109 5.141996 2.560541 3.093698 4.283325 3.855587 1.792786 0.000000 5.321569 2.047137 8.415333 2.776547 7.581114 3.195972 2.189859 3.734855 4.554289 1.102653 4.177440 4.834756 5.453349 5.965977 6.245486 3.621500 2.678285 3.106566 2.510863 4.625643 5.276420 0.000000 6.311043 2.143762 7.371506 2.821565 6.375094 3.910284 2.204915 3.172146 5.218472 1.109116 2.987111 4.440978 4.133529 5.273757 5.162200 4.294712 3.861059 2.563507 3.094170 5.263923 5.644460 1.792617 0.000000 6.442858 3.840354 5.702254 2.728772 4.575206 4.202402 2.584810 2.203577 5.046020 2.956323 1.092931 3.465746 2.149830 3.926641 3.433478 4.647383 4.705257 2.076319 3.627394 5.026943 5.020646 3.851981 2.438170 0.000000 3.840715 6.440186 4.857642 2.718950 4.680885 2.573429 4.191870 2.203496 2.946315 5.045995 3.462442 1.093616 3.916185 2.146694 3.430430 2.068201 3.616568 4.632455 4.691790 3.836615 2.427200 5.039151 5.019529 4.384575 0.000000 8.058188 6.228434 3.873989 4.642077 2.586084 5.963513 4.978349 3.465922 6.662055 5.306420 2.177709 3.918166 1.095895 3.436741 2.163713 6.087085 6.709397 4.470456 6.011380 6.836380 6.266652 6.068039 4.540609 2.491511 5.011455 0.000000 6.221414 8.070559 2.500701 4.643200 2.774160 4.973951 5.966175 3.474253 5.291265 6.679845 3.929649 2.177709 3.437749 1.096115 2.170088 4.470130 6.009581 6.084021 6.706431 6.045290 4.518492 6.866978 6.287697 5.022113 2.493101 4.323619 0.000000 0.990440 7.148956 8.322307 4.156197 8.202395 2.781706 5.149583 4.833300 2.029697 6.100576 6.249576 4.508105 7.140990 5.687558 6.922854 2.672362 3.079262 5.889742 4.841262 2.879835 2.374866 5.718800 6.674644 6.798483 3.571899 8.205526 5.870343 0.000000 7.141435 0.990437 9.203486 4.152325 8.096160 5.154007 2.779305 4.821857 6.092196 2.029399 4.496362 6.245166 5.686046 7.143110 6.920696 5.900714 4.853412 2.664475 3.082168 5.699560 6.666522 2.879702 2.375063 3.563002 6.787489 5.869651 8.208408 7.769505 0.000000 C10H14N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:13,14,11,12,6,7,9,10,15,8,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.2,15.1/rA:29OOO1NN2CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s1s6;s2s7;s8;s8;s11;s12;s5s13s14;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7441769 0.3105915 0.2266987 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= 7021 NPrTT= 35868 LenC2= 6335 LenP2D= 21172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.28D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -723.374875840140 -723.448632067187 -0.073756227047 -723.426437070053 0.022194997134 -722.029303817855 1.397133252198 -722.029356422290 -0.000052604435 -722.155938861939 -0.126582439649 -721.943767748487 0.212171113452 -719.696400792298 2.247366956188 -723.307171050707 -3.610770258408 -723.376685782808 -0.069514732101 -723.520051814999 -0.143366032191 -723.609523903889 -0.089472088890 -723.621335160112 -0.011811256223 -723.622598237582 -0.001263077470 -723.622895049083 -0.000296811501 -723.622942328837 -0.000047279754 -723.622945379428 -0.000003050591 -723.622945518938 -0.000000139510 -723.622945569790 -0.000000050852 -723.622945573149 -0.000000003359 -723.622945573438 -0.000000000289 -723.622945573452 -0.000000000015 -723.622945573459 -0.000000000007 -723.622945573 23 7.202412496703e+02 -3.601111445566e+03 1.201433606434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782520. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 1.66D+03 3.85D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 9.00D+02 6.21D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.12D+00 2.18D-01. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 4.15D-03 1.01D-02. 56 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 7.05D-07 1.19D-04. 6 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 8.65D-11 1.35D-06. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 5.50D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 412 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.652 2.270 133.761 2.165 15.601 79.994 683.424 22.015 239.284 12.945 44.270 132.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552S Fri Jun 9 22:23:59 2017 -18.78537 -18.78532 -18.77065 -14.06759 -14.06457 -9.98473 -9.97094 -9.97091 -9.96424 -9.96408 -9.93257 -9.93006 -9.92986 -9.92786 -9.92746 -0.99727 -0.95265 -0.95192 -0.90617 -0.79861 -0.73155 -0.72709 -0.69920 -0.68081 -0.62928 -0.61112 -0.57810 -0.56810 -0.52972 -0.51023 -0.48929 -0.47802 -0.46376 -0.44066 -0.43266 -0.42881 -0.41725 -0.40392 -0.40008 -0.39646 -0.38677 -0.37633 -0.36642 -0.36020 -0.35065 -0.34489 -0.32726 -0.30317 -0.30076 -0.29521 -0.28071 -0.25220 -0.24822 -0.24797 -0.19788 -0.15297 -0.12071 -0.05874 -0.02173 -0.00103 0.01221 0.04711 0.06566 0.07724 0.08198 0.08337 0.09405 0.10048 0.10862 0.11792 0.12055 0.12096 0.13621 0.14715 0.14842 0.15459 0.16673 0.16852 0.17854 0.18380 0.18813 0.19232 0.21068 0.22537 0.23878 0.24087 0.26534 0.26815 0.28529 0.29341 0.29697 0.30717 0.30781 0.31958 0.33106 0.33496 0.34611 0.35022 0.35178 0.36093 0.37497 0.38006 0.39414 0.39806 0.40617 0.41428 0.42245 0.43692 0.43901 0.44593 0.46109 0.46240 0.49845 0.53153 0.54254 0.55777 0.56801 0.60519 0.61203 0.61966 0.63147 0.63700 0.65179 0.67277 0.67789 0.70598 0.72365 0.74287 0.75508 0.76679 0.78536 0.82191 0.84569 0.86219 0.86608 0.87802 0.90450 0.91539 0.94338 0.97131 0.98046 0.98356 1.00733 1.01249 1.02902 1.04387 1.06840 1.08072 1.10202 1.13020 1.15016 1.16804 1.18325 1.20706 1.27519 1.32839 1.38624 1.43165 1.45859 1.53722 1.59963 1.60938 1.62081 22.26298 22.46014 22.46624 22.54863 22.55068 22.56120 22.60284 22.60751 22.70524 22.75976 31.46267 31.52573 41.45048 41.45078 41.48231 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.424980 -0.424901 -0.257724 -0.142441 -0.017152 -0.447899 -0.445295 0.447222 -0.321255 -0.321784 -0.332077 -0.309811 -0.333699 -0.314150 0.128435 0.226674 0.254259 0.226327 0.254113 0.227457 0.219658 0.227469 0.219709 0.226944 0.225183 0.254570 0.270388 0.342562 0.342199 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 O O O N N C C C C C C C C C C -0.082418 -0.082702 -0.257724 -0.142441 -0.017152 0.033034 0.035145 0.447222 0.125860 0.125394 -0.105133 -0.084628 -0.079129 -0.043763 0.128435 0.00000 -2.15502320e+00 -5.40224125e-02 -3.33617126e-02 2.51651727e+02 2.27006096e+00 1.33761155e+02 2.16467178e+00 1.56012524e+01 7.99943378e+01 -4.6008 -0.0009 -0.0007 -0.0005 6.1742 12.0274 40.9686 46.4812 59.9670 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8004 46.4772 59.9089 67.6313 102.2873 120.1555 129.0000 179.5745 191.2779 231.1373 273.7025 291.2966 300.7709 307.3515 308.4472 339.8430 376.9927 397.2346 431.3643 483.9667 511.3820 594.5193 610.3709 634.2617 731.2465 732.5526 800.2823 803.8762 806.0992 821.0646 822.7829 957.3936 964.9716 968.8339 973.4017 981.3756 984.9763 1021.4200 1023.2909 1036.1390 1070.6337 1114.7714 1125.0077 1129.8618 1189.7269 1216.9493 1219.5957 1279.3061 1291.3710 1292.4817 1302.1348 1305.4919 1314.1956 1347.1242 1354.9318 1379.3095 1381.3127 1384.3486 1395.3113 1458.8589 1473.0029 1476.3631 1487.8803 1497.4068 1513.9060 1552.9562 1621.1755 2982.0886 2984.2633 2997.7923 3002.3874 3058.0880 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