Gaussian 09 GINC-KIMIK2029 CBGUSER 000053050 EM64L-G09RevD.01 18-May-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22679.inp" -scrdir="/scratch/" chk=000053050.chk nprocshared=4 mem=7GB #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 000053050 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 4 7 8 5 8 25 5 6 20 21 22 10 11 9 23 24 12 13 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.2242 1.4607 1.4492 1.4059 1.4429 1.4044 1.0151 1.5347 1.4929 1.0955 1.0952 1.0941 1.3942 1.3942 1.4997 1.0952 1.0965 1.3909 1.391 1.3948 1.0856 1.395 1.0867 1.3949 1.0865 1.3949 1.0863 1.3947 1.0862 1.395 1.0861 1.0861 1.3947 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 5 5 8 2 2 2 5 5 6 3 3 3 4 4 21 4 4 10 2 2 2 9 9 23 1 1 2 7 7 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 7 8 8 8 25 25 5 6 20 6 20 20 4 21 22 21 22 22 10 11 11 9 23 24 23 24 24 2 3 3 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 124.0436 111.9182 124.0381 111.9186 124.1982 123.6352 103.4092 111.5468 108.8584 110.7926 111.0097 110.9805 104.6902 106.9494 109.5714 110.97 115.2861 108.9923 119.9489 119.9564 120.0946 108.994 110.2211 109.0032 111.3358 109.9718 107.2784 127.4615 125.7552 106.7826 119.7064 119.714 120.5796 119.9596 122.6957 117.3333 119.9441 120.701 119.3548 119.7129 120.9519 119.3351 119.6992 121.0591 119.2416 120.0004 120.0314 119.9675 119.9998 120.0039 119.9963 120.0014 120.0047 119.9939 119.9978 119.9996 120.0026 120.0036 120.0059 119.9905 120.0069 120.0016 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 8 8 8 25 25 25 5 5 25 25 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 4 4 11 11 4 4 10 10 2 2 23 23 24 24 7 7 13 13 7 7 12 12 6 6 26 26 6 6 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 5 6 20 5 6 20 9 23 24 9 23 24 1 3 1 3 4 21 22 4 21 22 1 2 1 2 3 21 22 3 21 22 3 21 22 10 11 10 11 10 11 14 26 14 26 15 27 15 27 12 13 12 13 12 13 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 35 -170.8609 70.0291 -52.7673 9.1489 -109.9611 127.2424 90.0037 -32.4655 -149.9573 -90.0072 147.5236 30.0318 176.8882 -3.4045 -3.102 176.6053 9.9316 -107.8869 134.1156 -175.6194 66.5621 -51.4354 175.2493 -4.4645 0.7636 -178.9501 -11.0716 103.9673 -131.5254 108.5574 -136.4038 -11.8965 -127.6559 -12.6171 111.8902 24.6454 -155.3749 -89.9766 90.0031 146.22 -33.8003 179.9902 1.2532 0.0105 -178.7264 -179.982 -0.0721 -0.0024 179.9076 -89.9737 90.0015 31.8221 -148.2027 150.5874 -29.4375 179.9898 -0.1282 0.0148 179.8968 -179.9833 0.1556 -0.0083 -179.8694 -0.0161 -179.7189 178.7873 -0.9154 -0.0002 179.9557 -179.9113 0.0446 -0.0107 179.9698 -179.8947 0.0859 -0.0023 -179.9662 179.8614 -0.1025 0.0136 -179.9146 179.7166 -0.2117 -0.0055 179.9228 -179.9613 -0.0331 0.0003 179.997 -179.9803 0.0165 0.0063 -179.9905 179.9702 -0.0266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 210 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= 10731 NPrTT= 55062 LenC2= 9707 LenP2D= 31913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00254 0.00374 0.00394 0.00736 0.00931 0.01469 0.01630 0.01687 0.02096 0.02150 0.02156 0.02157 0.02158 0.02159 0.02159 0.02162 0.02164 0.02165 0.02173 0.02178 0.02196 0.02209 0.02292 0.02388 0.03585 0.04523 0.05136 0.05300 0.05636 0.06200 0.06659 0.07149 0.08177 0.09139 0.10305 0.13315 0.13412 0.14379 0.15547 0.15952 0.15982 0.15998 0.16002 0.16003 0.16007 0.16019 0.16048 0.16172 0.20830 0.21810 0.21974 0.22005 0.22022 0.22061 0.22347 0.23474 0.23611 0.24043 0.24395 0.25342 0.26081 0.28165 0.32656 0.33993 0.34079 0.34206 0.34279 0.34412 0.34545 0.34769 0.35221 0.35235 0.35257 0.35260 0.35262 0.35266 0.35272 0.35313 0.35348 0.35500 0.38078 0.38777 0.42304 0.42324 0.42521 0.42702 0.42887 0.44396 0.45374 0.46422 0.46515 0.46545 0.46614 0.46695 0.46765 0.48300 0.49228 0.84965 RFO step: Lambda=-7.69162420D-08. 1 2 3 0.00140311 0.00000208 0.00000000 0.00000197 0.00000086 0.00000086 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 A61 A62 A63 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.38836 2.80160 2.78204 2.66165 2.78018 2.64572 1.92268 2.96948 2.87946 2.10075 2.08454 2.09556 2.68032 2.67485 2.88990 2.08895 2.08846 2.67738 2.68363 2.66692 2.07275 2.67235 2.07413 2.67361 2.07452 2.66818 2.07293 2.67538 2.07088 2.67105 2.07067 2.07066 2.67128 2.07128 2.67591 2.07109 2.07114 2.13666 1.95015 2.11161 1.95943 2.16871 2.09867 1.77202 1.98609 1.91542 1.98228 1.90702 1.89732 1.78348 1.96182 1.95631 1.94070 1.92258 1.89745 2.10561 2.09949 2.07796 1.97763 1.89574 1.84205 1.92672 1.92783 1.89022 2.20679 2.21587 1.86051 2.11176 2.09405 2.07726 2.10281 2.07956 2.10067 2.10482 2.08472 2.09363 2.10543 2.08465 2.09309 2.10196 2.07886 2.10236 2.09723 2.09315 2.09280 2.09499 2.09274 2.09544 2.08846 2.09743 2.09729 2.09464 2.09348 2.09506 2.09808 2.09140 2.09368 2.08899 2.09725 2.09694 -3.07343 1.07318 -1.05707 -0.35985 -2.49641 1.65652 1.07322 -1.07460 -3.09836 -1.60191 2.53345 0.50970 -2.97011 0.16590 -0.24953 2.88648 -0.33844 -2.42027 1.71947 -3.12433 1.07702 -1.06642 -3.02128 0.12593 -0.21937 2.92785 0.39752 2.49416 -1.68429 2.53671 -1.64983 0.45490 -1.62502 0.47161 2.57635 0.78692 -2.37162 -1.22920 1.89545 2.92713 -0.23140 3.11681 -0.04259 -0.00804 3.11574 -3.11042 0.03568 0.01450 -3.12259 -1.87367 1.25195 0.25698 -2.90059 2.34704 -0.81053 3.12817 -0.01746 0.00240 3.13996 -3.12728 0.01761 -0.00134 -3.13964 -0.00289 3.13608 -3.12646 0.01251 -0.01002 3.13834 3.12704 -0.00778 -0.00153 3.13683 -3.13907 -0.00070 -0.00059 -3.13452 3.13767 0.00373 0.00748 -3.14053 -3.13149 0.00369 -0.00107 -3.13624 3.13375 -0.00143 -0.00042 3.13791 -3.13878 -0.00046 0.00147 -3.13685 3.13539 -0.00293 -0.00002 0.00002 0.00006 0.00007 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00005 0.00008 0.00001 -0.00008 -0.00002 -0.00011 -0.00003 0.00006 -0.00003 0.00006 2.38834 2.80179 2.78218 2.66197 2.77992 2.64548 1.92257 2.96949 2.87929 2.10078 2.08453 2.09558 2.68032 2.67485 2.88993 2.08892 2.08846 2.67737 2.68368 2.66691 2.07274 2.67236 2.07414 2.67366 2.07451 2.66817 2.07292 2.67541 2.07088 2.67104 2.07067 2.07066 2.67124 2.07128 2.67595 2.07109 2.07115 2.13638 1.94972 2.11123 1.95961 2.16950 2.09914 1.77182 1.98616 1.91537 1.98236 1.90698 1.89743 1.78325 1.96196 1.95635 1.94077 1.92255 1.89745 2.10569 2.09941 2.07796 1.97779 1.89555 1.84215 1.92669 1.92780 1.89019 2.20680 2.21596 1.86041 2.11167 2.09413 2.07728 2.10280 2.07952 2.10073 2.10484 2.08477 2.09357 2.10545 2.08469 2.09304 2.10191 2.07879 2.10247 2.09725 2.09317 2.09276 2.09498 2.09272 2.09546 2.08845 2.09738 2.09734 2.09461 2.09347 2.09510 2.09811 2.09144 2.09361 2.08901 2.09729 2.09688 -3.07278 1.07382 -1.05658 -0.36189 -2.49847 1.65431 1.07267 -1.07509 -3.09878 -1.59951 2.53591 0.51222 -2.96842 0.16771 -0.25046 2.88567 -0.33896 -2.42080 1.71880 -3.12934 1.07200 -1.07159 -3.02191 0.12518 -0.21563 2.93146 0.39899 2.49569 -1.68273 2.53819 -1.64830 0.45647 -1.62339 0.47331 2.57808 0.78633 -2.37206 -1.22965 1.89514 2.92661 -0.23178 3.11693 -0.04252 -0.00807 3.11567 -3.11055 0.03551 0.01451 -3.12262 -1.87240 1.25327 0.25810 -2.89942 2.34809 -0.80943 3.12825 -0.01737 0.00243 3.13999 -3.12737 0.01745 -0.00139 -3.13975 -0.00290 3.13609 -3.12642 0.01258 -0.00999 3.13835 3.12712 -0.00773 -0.00155 3.13685 -3.13909 -0.00069 -0.00054 -3.13447 3.13778 0.00385 0.00754 -3.14059 -3.13145 0.00359 -0.00114 -3.13619 3.13370 -0.00135 -0.00041 3.13783 -3.13880 -0.00056 0.00144 -3.13679 3.13536 -0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.008133 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.524691e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 8 4 7 8 5 8 25 5 6 20 21 22 10 11 9 23 24 12 13 14 26 15 27 17 28 18 29 16 30 16 31 32 19 33 19 34 35 1.2639 1.4825 1.4722 1.4085 1.4712 1.4001 1.0174 1.5714 1.5237 1.1117 1.1031 1.1089 1.4184 1.4155 1.5293 1.1054 1.1052 1.4168 1.4201 1.4113 1.0969 1.4141 1.0976 1.4148 1.0978 1.4119 1.0969 1.4158 1.0959 1.4135 1.0957 1.0957 1.4136 1.0961 1.416 1.096 1.096 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 7 5 5 8 2 2 2 5 5 6 3 3 3 4 4 21 4 4 10 2 2 2 9 9 23 1 1 2 7 7 12 6 6 14 6 6 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 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 7 8 8 8 25 25 5 6 20 6 20 20 4 21 22 21 22 22 10 11 11 9 23 24 23 24 24 2 3 3 12 13 13 14 26 26 15 27 27 17 28 28 18 29 29 16 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 122.4219 111.7352 120.9864 112.267 124.258 120.2447 101.5292 113.7945 109.7453 113.576 109.2643 108.7086 102.1856 112.404 112.0884 111.194 110.1558 108.7157 120.6426 120.2918 119.0586 113.3099 108.6181 105.5417 110.393 110.4563 108.3017 126.4396 126.9599 106.5995 120.9952 119.9804 119.0183 120.4822 119.1502 120.3597 120.5975 119.4456 119.9564 120.6325 119.4417 119.9254 120.4333 119.11 120.4564 120.1624 119.9286 119.9088 120.0343 119.9049 120.0596 119.6597 120.1736 120.1657 120.014 119.9475 120.0382 120.2112 119.8282 119.9591 119.6906 120.1636 120.1456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 8 8 8 25 25 25 5 5 25 25 2 2 2 6 6 6 20 20 20 2 2 5 5 20 20 4 4 11 11 4 4 10 10 2 2 23 23 24 24 7 7 13 13 7 7 12 12 6 6 26 26 6 6 27 27 9 9 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 33 33 13 13 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 5 6 20 5 6 20 9 23 24 9 23 24 1 3 1 3 4 21 22 4 21 22 1 2 1 2 3 21 22 3 21 22 3 21 22 10 11 10 11 10 11 14 26 14 26 15 27 15 27 12 13 12 13 12 13 17 28 17 28 18 29 18 29 16 30 16 30 16 31 16 31 19 33 19 33 19 34 19 34 15 32 15 32 14 32 14 32 18 35 18 35 17 35 17 -176.0948 61.4889 -60.5655 -20.6177 -143.0339 94.9117 61.4912 -61.5701 -177.5228 -91.7825 145.1562 29.2035 -170.1748 9.5051 -14.2969 165.3831 -19.3912 -138.6714 98.5182 -179.0108 61.7089 -61.1015 -173.1068 7.2154 -12.569 167.7532 22.7762 142.9047 -96.5029 145.343 -94.5285 26.0639 -93.107 27.0215 147.6139 45.0869 -135.8836 -70.4281 108.6013 167.7124 -13.2582 178.5803 -2.44 -0.4609 178.5188 -178.2138 2.0441 0.8309 -178.9112 -107.3532 71.7317 14.7237 -166.1913 134.4752 -46.4398 179.231 -1.0002 0.1374 179.9062 -179.1797 1.0091 -0.0768 -179.8879 -0.1655 179.684 -179.1328 0.7167 -0.5744 179.8134 179.1664 -0.4458 -0.0878 179.7273 -179.8554 -0.0404 -0.0335 -179.5946 179.775 0.214 0.4285 -179.9393 -179.421 0.2112 -0.0613 -179.6934 179.5504 -0.0818 -0.024 179.7888 -179.8389 -0.0261 0.0843 -179.7285 179.6448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 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30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85929 0.96701 0.83172 1.09092 1.19492 1.13440 0.35489 0.34579 0.34497 1.15909 0.83117 0.81097 0.69304 1.11781 0.94828 1.04614 0.33342 0.07225 0.20035 1.15905 0.83129 0.81485 0.69725 1.14651 0.96965 1.02668 0.38750 0.14775 0.21822 1.17425 0.81394 0.73166 0.62111 0.87377 0.92213 0.84583 0.05348 0.12422 0.04229 1.17425 0.81419 0.73523 0.62744 0.95443 0.80335 0.90842 0.22217 0.05814 0.14423 1.17435 0.81388 0.75987 0.34927 0.87679 0.84993 0.89200 -0.07490 -0.01764 -0.10587 1.17420 0.81415 0.72790 0.73094 0.89233 0.91867 0.87764 0.09660 0.21699 0.14701 1.17444 0.81437 0.78960 0.10420 0.81639 0.86200 0.84326 0.11637 0.16850 0.09957 1.17435 0.81391 0.75987 0.33520 0.90954 0.88919 0.81387 -0.18888 -0.12945 0.08577 1.17433 0.81399 0.75235 0.53347 0.89535 0.85638 0.89063 0.07583 0.23035 0.12009 1.17433 0.81403 0.75019 0.53863 0.89344 0.84782 0.90137 0.12654 0.17138 0.22704 1.17434 0.81401 0.75179 0.53175 0.93136 0.89272 0.81699 0.16041 0.14691 0.20339 1.17435 0.81401 0.75429 0.54014 0.91762 0.90536 0.81436 0.02643 0.21198 0.23600 1.17438 0.81408 0.75519 0.52160 0.88469 0.83937 0.90169 0.06947 0.11865 0.18507 1.17438 0.81411 0.75606 0.51009 0.88662 0.84933 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386609 0.000000 2.384394 2.251821 0.000000 3.608886 1.482545 2.368471 0.000000 3.603903 2.366097 1.471209 1.571381 0.000000 4.819644 2.518448 3.678222 1.523745 2.589668 0.000000 2.940970 1.472191 3.640953 2.589532 3.797341 3.188534 0.000000 1.263864 1.408487 1.400057 2.393393 2.384452 3.664590 2.507243 0.000000 3.742165 2.507542 4.356294 3.179673 4.481902 3.891060 1.529268 3.374878 0.000000 5.063541 3.014086 4.182824 2.556682 3.263803 1.418362 3.579817 4.050073 4.660330 0.000000 6.057975 3.708995 4.816861 2.549737 3.592515 1.415468 4.133980 4.893439 4.430980 2.442446 0.000000 5.117865 3.515144 5.415411 3.740025 5.217582 4.035242 2.564672 4.604035 1.416809 4.902051 4.128341 0.000000 3.601263 3.202980 4.479348 3.946313 4.934858 4.986062 2.554574 3.534917 1.420117 5.830849 5.550998 2.444608 0.000000 6.429902 4.377218 5.563828 3.854731 4.546442 2.456469 4.726970 5.453877 5.720792 1.411271 2.821853 5.703048 6.996843 0.000000 7.243828 4.886734 6.057154 3.853136 4.788758 2.457860 5.166076 6.110464 5.542128 2.824323 1.414144 5.060206 6.771363 2.445957 0.000000 7.405858 5.159415 6.372616 4.365604 5.181628 2.842117 5.417919 6.346840 6.107952 2.450276 2.449200 5.778107 7.414761 1.415752 1.413459 0.000000 6.105988 4.725087 6.379487 4.823748 6.208612 5.200234 3.866373 5.660768 2.460033 6.200584 5.055417 1.414812 2.826687 6.952322 5.959492 6.852049 0.000000 4.900286 4.493619 5.602316 4.981844 5.969130 5.965543 3.856003 4.826810 2.457974 6.955475 6.269204 2.822674 1.411941 8.045569 7.465866 8.277421 2.446688 0.000000 6.018696 5.126102 6.462344 5.358768 6.541174 6.060730 4.372974 5.755640 2.843812 7.118141 6.059812 2.449632 2.451700 8.030534 7.114885 8.035118 1.413580 1.416033 0.000000 4.074826 2.132448 2.896466 1.111669 2.204022 2.155055 2.893091 2.950241 2.906746 3.447543 2.612964 3.270591 3.521917 4.606502 4.022865 4.839113 4.110232 4.309472 4.566914 0.000000 4.421917 3.269285 2.149032 2.222471 1.103092 3.144745 4.621871 3.251163 5.035608 4.032258 3.782544 5.634337 5.362666 5.185646 4.993266 5.591190 6.441355 6.201463 6.699288 2.386924 0.000000 4.140974 2.932226 2.149683 2.213551 1.108921 2.643998 4.332122 2.996520 5.249966 2.876558 3.716077 5.936803 5.850445 4.034619 4.670501 4.803747 7.033009 6.956614 7.488754 3.068166 1.797644 0.000000 3.854010 2.104383 4.345371 2.877415 4.216394 2.906185 1.105424 3.336983 2.176867 3.040517 3.757689 2.665626 3.456598 3.966857 4.547419 4.638640 4.073470 4.627073 4.876227 3.296564 5.068244 4.544736 0.000000 2.501222 2.064128 3.908036 3.454300 4.397211 4.123855 1.105165 2.562125 2.177477 4.278704 5.178663 3.362445 2.778719 5.418754 6.161110 6.266841 4.558663 4.143058 4.872425 3.847538 5.299533 4.870965 1.791819 0.000000 2.683585 3.205007 1.017437 3.360489 2.210172 4.606199 4.543853 2.104835 5.259203 5.000103 5.739230 6.376305 5.222282 6.346917 6.945841 7.208647 7.293537 6.305076 7.265000 3.852039 2.647152 2.642736 5.275637 4.659138 0.000000 4.408447 2.751612 3.785464 2.752417 3.193008 2.174956 3.407276 3.537734 4.729633 1.096853 3.433446 5.248796 5.789515 2.181635 3.921056 3.446326 6.609319 7.043337 7.400106 3.803021 4.149328 2.713024 2.998707 3.852595 4.503356 0.000000 6.257549 3.990634 4.950655 2.747588 3.771396 2.176173 4.390301 5.096469 4.330409 3.436679 1.097585 3.901597 5.288137 3.919370 2.180503 3.443240 4.569847 5.796955 5.486536 2.350012 3.710760 4.147439 4.208971 5.481245 5.867020 4.338188 0.000000 5.598636 3.690043 5.730643 3.753550 5.317066 3.617876 2.766858 4.968757 2.177503 4.344135 3.564065 1.097788 3.439210 4.930540 4.266495 4.902874 2.180938 3.920460 3.443706 3.456775 5.784238 5.869422 2.417423 3.650526 6.732337 4.824885 3.520215 0.000000 2.794756 3.137563 4.042322 4.106125 4.808489 5.316857 2.742587 3.030771 2.176169 6.041913 6.092083 3.435608 1.096945 7.308359 7.355648 7.893977 3.923609 2.183348 3.448309 3.866553 5.301638 5.707615 3.794138 2.629384 4.636654 5.813945 5.915213 4.340812 0.000000 6.884352 5.051537 6.185146 4.731408 5.290391 3.447732 5.349658 6.021639 6.483536 2.176195 3.917688 6.539006 7.760025 1.095864 3.439271 2.180014 7.835356 8.877708 8.915072 5.575609 6.007796 4.642285 4.538464 5.879890 6.887095 2.512429 5.015170 5.748486 7.997499 0.000000 8.193788 5.821089 6.957487 4.726871 5.654837 3.447984 6.027038 7.051412 6.200428 3.920061 2.178431 5.518659 7.394379 3.440558 1.095750 2.179477 6.213148 7.925171 7.403788 4.702587 5.707730 5.599978 5.420041 7.059354 7.844472 5.016762 2.508523 4.710839 8.072300 4.346855 0.000000 8.446817 6.224988 7.440800 5.461324 6.239440 3.937863 6.408089 7.412727 7.082820 3.443361 3.443083 6.655392 8.420424 2.182762 2.180611 1.095745 7.677263 9.247956 8.922303 5.913572 6.619507 5.795922 5.555943 7.222840 8.254304 4.352631 4.349467 5.707286 8.930492 2.512922 2.512936 0.000000 7.141473 5.594066 7.280090 5.526984 6.953542 5.672289 4.743011 6.626991 3.450656 6.666791 5.273521 2.179759 3.922753 7.236024 5.982549 6.936015 1.096075 3.441355 2.179625 4.789408 7.123156 7.724343 4.761068 5.488351 8.218999 7.203807 4.736921 2.509636 5.019665 8.130480 6.054525 7.652851 0.000000 5.238270 5.246427 6.040511 5.773463 6.573399 6.884265 4.729319 5.329228 3.448883 7.882261 7.229770 3.918632 2.175808 9.029676 8.471396 9.298837 3.440330 1.095974 2.180900 5.093783 6.737485 7.603450 5.589288 4.868755 6.611004 7.903164 6.713817 5.016415 2.513110 9.854043 8.927833 10.288220 4.347974 0.000000 7.007660 6.189418 7.408251 6.342504 7.475472 7.028280 5.468969 6.769989 3.939807 8.134119 6.903324 3.443850 3.444677 9.004001 7.914865 8.911535 2.180910 2.182926 1.096001 5.475459 7.533921 8.451182 5.952566 5.947538 8.173288 8.460459 6.231210 4.350218 4.354561 9.911975 8.092085 9.762374 2.512959 2.513755 0.000000 0.5030319 0.2945892 0.2125809 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= 218 218 218 218 218 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 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= 10731 NPrTT= 55062 LenC2= 9782 LenP2D= 32100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.641692281988 -802.644460111233 -0.002767829245 -802.863186755056 -0.218726643823 -802.811132558450 0.052054196606 -802.950269886230 -0.139137327780 -802.966640727156 -0.016370840925 -802.967329034011 -0.000688306855 -802.967500427797 -0.000171393787 -802.967512132646 -0.000011704849 -802.967498902088 0.000013230558 -802.967499085184 -0.000000183096 -802.967499527894 -0.000000442710 -802.967499683946 -0.000000156052 -802.967499712298 -0.000000028352 -802.967499713929 -0.000000001631 -802.967499714046 -0.000000000117 -802.967499714031 0.000000000014 -802.967499714 17 8.001080997414e+02 -4.599840125359e+03 1.631393428595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.95495125e-01 -8.93016878e-01 -1.05438402e+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 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 1 1 1 0.029354070 0.029849774 0.037929981 -0.008265873 0.018165567 -0.004551257 0.003650060 0.002335825 0.017718476 0.007126117 -0.002022383 0.005540515 0.004729380 0.015792547 -0.024327494 0.006028373 -0.005132619 0.000804189 0.001278314 0.004326396 0.001973457 -0.021555579 -0.018554419 -0.030413496 -0.012187648 -0.001692393 0.012545493 -0.006049901 0.007061979 0.011557942 -0.002080165 -0.006003238 -0.006163783 -0.000641805 -0.010494858 -0.006808074 0.010286675 0.009740582 0.004691820 -0.004678979 0.003243848 0.007085521 -0.006276896 -0.007489708 -0.006879150 -0.012118330 -0.005084127 0.005564912 0.000607328 -0.010396751 -0.007854890 0.008657547 0.007282632 0.001285345 0.012077258 -0.004140892 -0.005202720 -0.000417192 -0.005890995 -0.006955359 -0.000436286 -0.007583285 -0.011594449 -0.007475376 -0.007947732 -0.001458045 -0.005839030 -0.004143683 -0.000152158 -0.001003950 0.005352148 0.003780933 0.002383275 0.000508156 0.003308249 0.008122729 0.003401252 -0.000354974 0.004087920 -0.002244666 -0.005893482 -0.006614231 -0.003909510 0.000981552 -0.003857908 0.005176569 0.003175380 -0.002037346 0.002393675 0.005683898 -0.003606234 -0.004869648 -0.003111781 -0.005710488 -0.002648998 0.002625323 0.000979847 -0.005941369 -0.003462437 0.005419475 0.003707399 0.001190708 0.006064849 -0.002147077 -0.002260146 0.037929981 0.009585966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.988263758728 -802.988281757452 -0.000017998724 -802.988281736295 0.000000021157 -802.988281817499 -0.000000081204 -802.988281848303 -0.000000030805 -802.988281850497 -0.000000002194 -802.988281850601 -0.000000000104 -802.988281850595 0.000000000006 -802.988281851 8 7.988995970914e+02 -4.577294375083e+03 1.620798517826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.722227 -14.019689 -14.016946 -10.012270 -9.956275 -9.948670 -9.930280 -9.924147 -9.916224 -9.915798 -9.915488 -9.915369 -9.913027 -9.911274 -9.905644 -9.905001 -9.903932 -9.903889 -9.899373 -0.953480 -0.880389 -0.821289 -0.786569 -0.772241 -0.717528 -0.691629 -0.683586 -0.671368 -0.660462 -0.629243 -0.589600 -0.557079 -0.544031 -0.542759 -0.535899 -0.508593 -0.478786 -0.464452 -0.457161 -0.445412 -0.429055 -0.412965 -0.410323 -0.405842 -0.404187 -0.385505 -0.381554 -0.375142 -0.370967 -0.365452 -0.356442 -0.344808 -0.341184 -0.333960 -0.326370 -0.317081 -0.311719 -0.307538 -0.302692 -0.293840 -0.236425 -0.233239 -0.224285 -0.223034 -0.212003 -0.204472 -0.192992 -0.052070 -0.047728 -0.039005 -0.035535 0.012671 0.055123 0.079110 0.087322 0.091909 0.093306 0.096316 0.101893 0.109712 0.114689 0.124233 0.131280 0.133387 0.134735 0.139255 0.142375 0.147625 0.149285 0.161601 0.164064 0.166941 0.175305 0.185683 0.190042 0.204065 0.208376 0.217707 0.228083 0.231889 0.240068 0.244985 0.256426 0.266529 0.273729 0.279096 0.286906 0.287979 0.292499 0.296977 0.310074 0.312790 0.320924 0.324479 0.329928 0.339351 0.340655 0.349495 0.354324 0.360685 0.366595 0.369881 0.377738 0.379600 0.386515 0.388107 0.394970 0.396362 0.399478 0.404942 0.416546 0.420723 0.426616 0.439318 0.447000 0.449953 0.458338 0.467047 0.475254 0.479964 0.491678 0.502299 0.516402 0.524015 0.536745 0.552309 0.567505 0.577355 0.599244 0.606773 0.616792 0.626958 0.631704 0.638697 0.650706 0.671516 0.674598 0.687955 0.695940 0.707101 0.720586 0.736641 0.752994 0.769022 0.800565 0.817827 0.839982 0.850053 0.876868 0.898659 0.909905 0.913694 0.921719 0.946651 0.953818 0.968472 0.981101 0.987038 1.015743 1.022850 1.034394 1.055214 1.062177 1.071220 1.099285 1.117142 1.129566 1.145848 1.170830 1.175847 1.186744 1.217857 1.247739 1.265359 1.297617 1.343782 1.350779 1.381526 1.436015 1.488212 1.506239 1.574757 1.721265 22.294321 22.324387 22.423395 22.512426 22.536936 22.548861 22.558426 22.577871 22.619297 22.637550 22.664029 22.669421 22.682190 22.684251 22.769707 22.782853 31.480090 31.525011 41.579510 29.117880 22.045868 22.046003 15.958528 15.957824 15.958118 15.957211 15.954688 15.955789 15.955529 15.956339 15.954860 15.954471 15.955375 15.955984 15.956227 15.954564 15.956255 15.954675 2.217323 2.180058 1.905691 1.507448 1.524327 1.605007 1.617872 1.607457 1.606492 1.685460 1.616412 1.531955 1.425520 1.445577 1.574796 1.510832 1.483127 1.151749 1.212612 1.084375 1.321414 1.415276 1.425679 1.301916 1.362872 1.295720 1.416233 1.213739 1.243063 1.247341 1.328604 1.391890 1.808668 1.576785 1.383799 1.085636 1.148734 1.414223 1.369538 1.428322 1.371490 1.136235 1.233311 1.137259 1.317212 2.025841 2.206482 1.842240 1.425757 1.396344 1.437104 1.392720 2.219339 1.445215 1.635243 1.264757 1.310748 1.322682 1.425711 1.176307 1.359924 1.229718 1.187993 1.211762 1.195936 1.238611 1.250962 1.453510 1.569788 1.289432 1.256355 1.487736 1.478296 1.433874 1.232962 1.480966 1.157299 1.567008 1.160568 1.385348 1.100297 1.271937 1.286380 1.471754 1.568724 1.472670 1.285134 1.439510 1.160175 1.379229 1.726407 1.813989 1.862327 1.550094 1.741351 1.568781 1.612848 2.040839 2.092939 1.673459 1.761175 1.830554 1.670013 2.268246 1.583103 1.968479 1.926241 1.868774 1.768692 1.950685 1.611176 2.004321 2.103797 1.621707 2.116942 2.187608 2.033456 2.185948 2.042531 1.859554 1.991703 1.969851 2.034637 2.060198 2.998359 1.817846 2.153054 2.335679 2.017805 2.240883 2.818727 2.815633 2.431711 1.784413 2.548510 2.049288 2.107438 2.042261 2.436591 2.348569 2.368528 2.404869 2.701479 2.438956 2.487491 2.493086 2.587537 2.632476 2.947348 2.736770 2.875694 2.954979 2.922496 2.930147 2.881680 2.940683 2.971874 2.910163 2.930819 2.876244 2.948470 3.008226 2.977839 3.074251 2.683486 2.744241 2.702203 2.625039 2.647189 2.607245 2.649878 2.609437 2.858410 2.731656 2.768210 3.060939 2.985820 2.769253 3.045736 3.350552 2.987562 2.931161 3.704004 5.130059 57.408620 57.407507 57.396051 57.413051 57.410441 57.406260 57.406329 57.398839 57.400248 57.397879 57.389325 57.385571 57.397733 57.397063 57.382506 57.381533 80.072727 80.076257 105.843926 7.988995970914D+02 PT7343.100S 2017-05-18T02:05:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 H H H -0.256338 -0.212512 -0.398742 -0.202683 -0.441857 0.482330 -0.596420 0.211304 0.536646 -0.342759 -0.444774 -0.423664 -0.394540 -0.264182 -0.229295 -0.243401 -0.245057 -0.239238 -0.242569 0.254743 0.233700 0.247181 0.234753 0.249344 0.318637 0.265770 0.240890 0.236578 0.270983 0.235694 0.231717 0.235324 0.228198 0.231794 0.232442 0.00000 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6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13250 0.85922 0.96993 0.85430 1.06060 1.19444 1.13165 0.34133 0.37810 0.36727 1.15920 0.83106 0.81893 0.71096 1.09560 0.94871 1.03273 0.33003 0.08254 0.19393 1.15912 0.83124 0.81941 0.71129 1.08099 0.98709 1.05243 0.29515 0.19052 0.27126 1.17434 0.81399 0.72960 0.64421 0.87800 0.89615 0.82760 0.10749 0.05543 0.08484 1.17433 0.81421 0.73255 0.65618 0.88481 0.80256 0.94255 0.14779 0.06715 0.20722 1.17440 0.81395 0.75628 0.39298 0.84755 0.88116 0.85866 -0.04586 -0.11304 -0.06680 1.17426 0.81417 0.72602 0.73649 0.88822 0.90541 0.86673 0.14730 0.17744 0.13515 1.17449 0.81434 0.79113 0.12210 0.81795 0.85387 0.82547 0.10818 0.15640 0.11050 1.17442 0.81399 0.75690 0.38604 0.87766 0.90868 0.79137 -0.11496 -0.20813 0.13782 1.17438 0.81401 0.75100 0.55804 0.85793 0.89953 0.85752 0.08567 0.21713 0.16139 1.17439 0.81403 0.75154 0.56478 0.87451 0.88003 0.85865 0.17754 0.11864 0.23263 1.17440 0.81404 0.75276 0.55213 0.90302 0.91392 0.79286 0.18296 0.08669 0.23269 1.17440 0.81403 0.75287 0.56786 0.88124 0.94481 0.78455 0.05071 0.20840 0.19157 1.17442 0.81414 0.75542 0.52863 0.86621 0.87616 0.86124 0.14214 0.02727 0.18662 1.17442 0.81415 0.75540 0.52489 0.85691 0.89565 0.85142 0.06316 0.17399 0.11513 1.17443 0.81417 0.75580 0.53690 0.87106 0.88419 0.84544 0.16638 0.09518 0.09735 1.17442 0.81416 0.75529 0.52058 0.88330 0.93216 0.78818 0.01007 0.15676 0.19687 1.17442 0.81414 0.75540 0.52634 0.90386 0.91225 0.78667 0.15454 -0.00659 0.21209 1.17442 0.81418 0.75533 0.53488 0.89591 0.91299 0.79222 0.11283 0.02465 0.22317 0.51554 0.22277 0.51516 0.25215 0.51448 0.24535 0.51398 0.25331 0.50592 0.23963 0.49117 0.18925 0.51306 0.23156 0.51503 0.24981 0.51517 0.25096 0.51213 0.21885 0.51574 0.25520 0.51587 0.25508 0.51555 0.25302 0.51633 0.25827 0.51600 0.25703 0.51603 0.25648 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 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 H H H -0.289324 -0.203686 -0.398493 -0.211639 -0.429332 0.500732 -0.571186 0.225565 0.476213 -0.376594 -0.446743 -0.405478 -0.370448 -0.232234 -0.225113 -0.240897 -0.231793 -0.233119 -0.240570 0.261690 0.232694 0.240178 0.232712 0.254446 0.319579 0.255379 0.235161 0.233870 0.269013 0.229066 0.229055 0.231432 0.225400 0.226977 0.227489 0.00000 -1.18429723e+00 -9.32737019e-01 -1.01244513e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0102 -2.3708 -2.5734 4.6156 -105.4615 -110.2201 -109.4929 -6.2213 -6.4290 -6.2394 2.9300 -1.8286 -1.1014 -6.2213 -6.4290 -6.2394 1.2578 -36.1294 2.2208 -41.1050 -24.5684 -0.1599 -16.3389 2.7343 -45.8338 1.3502 -4027.6421 -2164.7319 -583.3169 25.1271 -207.2848 -161.2106 -124.4588 5.0121 -18.4905 -1023.1809 -818.4444 -474.8685 18.0782 -19.0419 -24.1178 0 -802.9882819 8.744E-9 2.819E-5 2.1783874,-1.3595215,-0.8188659,-4.6254101,-4.7798172,-4.6388496 C01 [X(C16H16N2O1)] -1.1842972 -0.932737 -1.0124451 @ 0.000003324 -0.000018396 -0.000017398 -0.000090478 -0.000053713 0.000020996 -0.000057360 -0.000031540 0.000063725 -0.000029387 -0.000021103 -0.000068431 0.000040861 0.000024733 0.000010422 0.000017866 0.000041153 0.000017246 0.000082948 -0.000069585 0.000040648 0.000030717 0.000119245 -0.000073169 -0.000008372 0.000067864 0.000015662 -0.000000941 0.000005628 0.000001452 -0.000003936 -0.000012232 -0.000001008 0.000003447 -0.000030225 -0.000001328 -0.000012364 -0.000020180 -0.000007898 0.000002505 -0.000002641 -0.000000228 0.000008078 0.000007137 0.000008645 -0.000014242 0.000016776 0.000015413 -0.000019641 -0.000010452 0.000014524 0.000001378 -0.000024676 -0.000002937 -0.000001500 0.000000319 -0.000005630 0.000004572 -0.000004408 0.000005196 -0.000002668 -0.000000726 0.000000458 0.000007244 0.000001464 -0.000003308 -0.000000840 0.000017625 -0.000021520 0.000002114 0.000019960 -0.000007127 0.000051595 -0.000032482 -0.000044344 0.000010327 0.000012266 -0.000005709 -0.000008670 -0.000007552 0.000009093 -0.000004244 0.000004818 0.000002378 0.000006592 -0.000004205 -0.000005295 0.000002683 0.000018920 0.000005870 -0.000006844 0.000004382 0.000011435 -0.000002945 0.000014990 0.000015892 -0.000006348 -0.000006625 0.000008392 -0.000002131 -0.000013123 -0.000007716 -0.000003339 -0.000013415 0.000005602 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000053050 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23831.inp" -scrdir="/scratch/" chk=000053050-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 000053050 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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| 0.000156 0.000045 0.088626 0.029248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.138189e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.6079513119 222 520 222 67 67 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.386609 0.000000 2.384394 2.251821 0.000000 3.608886 1.482545 2.368471 0.000000 3.603903 2.366097 1.471210 1.571382 0.000000 4.819644 2.518448 3.678221 1.523745 2.589668 0.000000 2.940970 1.472191 3.640954 2.589531 3.797342 3.188534 0.000000 1.263863 1.408487 1.400057 2.393394 2.384452 3.664590 2.507243 0.000000 3.742165 2.507543 4.356295 3.179673 4.481903 3.891060 1.529269 3.374878 0.000000 5.063541 3.014086 4.182824 2.556682 3.263803 1.418362 3.579818 4.050073 4.660330 0.000000 6.057975 3.708995 4.816861 2.549737 3.592515 1.415468 4.133980 4.893440 4.430980 2.442446 0.000000 5.117866 3.515145 5.415412 3.740025 5.217582 4.035242 2.564672 4.604036 1.416809 4.902052 4.128341 0.000000 3.601263 3.202980 4.479348 3.946313 4.934858 4.986061 2.554573 3.534917 1.420117 5.830849 5.550998 2.444609 0.000000 6.429902 4.377219 5.563829 3.854731 4.546443 2.456469 4.726970 5.453878 5.720793 1.411272 2.821853 5.703048 6.996843 0.000000 7.243827 4.886734 6.057153 3.853136 4.788757 2.457860 5.166075 6.110464 5.542128 2.824323 1.414144 5.060206 6.771363 2.445957 0.000000 7.405858 5.159415 6.372616 4.365604 5.181628 2.842118 5.417919 6.346840 6.107952 2.450277 2.449200 5.778107 7.414761 1.415752 1.413459 0.000000 6.105988 4.725087 6.379487 4.823747 6.208611 5.200234 3.866372 5.660768 2.460032 6.200585 5.055417 1.414812 2.826686 6.952322 5.959492 6.852050 0.000000 4.900286 4.493619 5.602315 4.981844 5.969129 5.965542 3.856002 4.826809 2.457973 6.955475 6.269204 2.822675 1.411940 8.045569 7.465866 8.277421 2.446688 0.000000 6.018696 5.126103 6.462344 5.358768 6.541175 6.060731 4.372974 5.755641 2.843812 7.118142 6.059813 2.449633 2.451700 8.030535 7.114885 8.035119 1.413580 1.416033 0.000000 4.074826 2.132448 2.896466 1.111669 2.204022 2.155056 2.893091 2.950241 2.906746 3.447544 2.612964 3.270591 3.521916 4.606503 4.022865 4.839113 4.110231 4.309472 4.566913 0.000000 4.421917 3.269286 2.149032 2.222472 1.103092 3.144745 4.621872 3.251164 5.035608 4.032258 3.782545 5.634337 5.362666 5.185647 4.993267 5.591191 6.441355 6.201463 6.699288 2.386925 0.000000 4.140974 2.932226 2.149683 2.213551 1.108920 2.643998 4.332122 2.996520 5.249966 2.876557 3.716077 5.936803 5.850445 4.034619 4.670500 4.803746 7.033008 6.956613 7.488754 3.068166 1.797644 0.000000 3.854010 2.104383 4.345371 2.877414 4.216394 2.906184 1.105424 3.336983 2.176868 3.040517 3.757689 2.665626 3.456598 3.966857 4.547419 4.638640 4.073470 4.627074 4.876228 3.296564 5.068244 4.544736 0.000000 2.501222 2.064127 3.908036 3.454299 4.397212 4.123855 1.105166 2.562125 2.177478 4.278704 5.178663 3.362446 2.778720 5.418755 6.161110 6.266841 4.558663 4.143058 4.872425 3.847538 5.299533 4.870965 1.791820 0.000000 2.683586 3.205007 1.017437 3.360489 2.210172 4.606199 4.543853 2.104835 5.259204 5.000103 5.739230 6.376306 5.222283 6.346917 6.945840 7.208647 7.293537 6.305076 7.265000 3.852039 2.647151 2.642736 5.275637 4.659138 0.000000 4.408447 2.751611 3.785464 2.752417 3.193008 2.174956 3.407276 3.537734 4.729633 1.096853 3.433446 5.248796 5.789515 2.181636 3.921055 3.446326 6.609318 7.043336 7.400106 3.803020 4.149328 2.713023 2.998707 3.852595 4.503355 0.000000 6.257549 3.990634 4.950654 2.747587 3.771395 2.176173 4.390301 5.096469 4.330408 3.436680 1.097585 3.901597 5.288137 3.919370 2.180503 3.443240 4.569846 5.796954 5.486536 2.350012 3.710760 4.147438 4.208971 5.481245 5.867020 4.338188 0.000000 5.598636 3.690043 5.730643 3.753549 5.317066 3.617876 2.766858 4.968757 2.177502 4.344136 3.564065 1.097787 3.439210 4.930540 4.266494 4.902874 2.180938 3.920460 3.443706 3.456775 5.784238 5.869422 2.417423 3.650527 6.732337 4.824885 3.520215 0.000000 2.794756 3.137562 4.042322 4.106124 4.808489 5.316856 2.742587 3.030771 2.176169 6.041913 6.092082 3.435609 1.096945 7.308359 7.355647 7.893976 3.923608 2.183347 3.448309 3.866552 5.301637 5.707615 3.794138 2.629385 4.636655 5.813945 5.915212 4.340811 0.000000 6.884352 5.051537 6.185146 4.731409 5.290391 3.447732 5.349658 6.021639 6.483537 2.176195 3.917688 6.539006 7.760025 1.095864 3.439271 2.180014 7.835356 8.877708 8.915073 5.575609 6.007796 4.642285 4.538464 5.879890 6.887095 2.512429 5.015170 5.748486 7.997499 0.000000 8.193788 5.821089 6.957487 4.726871 5.654837 3.447984 6.027038 7.051413 6.200428 3.920061 2.178431 5.518659 7.394379 3.440557 1.095750 2.179478 6.213148 7.925171 7.403789 4.702587 5.707730 5.599978 5.420040 7.059354 7.844472 5.016762 2.508523 4.710839 8.072299 4.346855 0.000000 8.446817 6.224988 7.440800 5.461324 6.239440 3.937863 6.408089 7.412727 7.082820 3.443361 3.443083 6.655392 8.420424 2.182761 2.180611 1.095745 7.677263 9.247956 8.922303 5.913572 6.619508 5.795922 5.555942 7.222839 8.254304 4.352631 4.349467 5.707286 8.930491 2.512922 2.512936 0.000000 7.141473 5.594066 7.280090 5.526983 6.953542 5.672289 4.743010 6.626991 3.450656 6.666792 5.273521 2.179759 3.922753 7.236025 5.982549 6.936015 1.096075 3.441356 2.179626 4.789408 7.123156 7.724343 4.761069 5.488351 8.219000 7.203807 4.736921 2.509636 5.019665 8.130481 6.054525 7.652852 0.000000 5.238270 5.246427 6.040511 5.773463 6.573399 6.884265 4.729319 5.329228 3.448882 7.882261 7.229770 3.918633 2.175808 9.029676 8.471395 9.298837 3.440330 1.095974 2.180900 5.093782 6.737485 7.603450 5.589288 4.868755 6.611005 7.903163 6.713817 5.016414 2.513110 9.854044 8.927833 10.288219 4.347974 0.000000 7.007660 6.189418 7.408250 6.342503 7.475471 7.028280 5.468969 6.769988 3.939806 8.134119 6.903324 3.443850 3.444677 9.004001 7.914864 8.911535 2.180910 2.182926 1.096001 5.475458 7.533921 8.451181 5.952566 5.947538 8.173288 8.460458 6.231209 4.350218 4.354560 9.911975 8.092085 9.762373 2.512959 2.513755 0.000000 C16H16N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,5,7,9,6,4,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,16.3,19.1/rA:35O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s4;s2;s1s2s3;s7;s6;s6;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s4;s5;s5;s7;s7;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030319 0.2945891 0.2125809 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= 10731 NPrTT= 55062 LenC2= 9782 LenP2D= 32100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.91D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -802.689993409079 -802.643199614430 0.046793794650 -802.876906520092 -0.233706905663 -802.885362058715 -0.008455538623 -802.957921086760 -0.072559028044 -802.987380790221 -0.029459703461 -802.988028630902 -0.000647840681 -802.988373513324 -0.000344882422 -802.988379796316 -0.000006282991 -802.988374069047 0.000005727269 -802.988373116164 0.000000952883 -802.988374606730 -0.000001490566 -802.988374588377 0.000000018354 -802.988374649261 -0.000000060885 -802.988374650605 -0.000000001344 -802.988374650646 -0.000000000040 -802.988374650645 0.000000000000 -802.988374651 17 7.988990624824e+02 -4.577293581578e+03 1.620798193133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 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= 1.04D-14 1.00D-09 XBig12= 3.39D+02 7.49D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 7.55D+01 2.20D+00. 105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.99D-01 6.09D-02. 105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.55D-04 8.81D-04. 77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.62D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.78D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.25D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.091 -18.905 195.513 -21.711 -14.308 130.520 343.411 -56.746 377.157 -57.305 -53.573 252.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2981.100S 2017-05-18T02:18:16.000+02:00 -18.72223 -14.01969 -14.01695 -10.01227 -9.95628 -9.94867 -9.93028 -9.92415 -9.91623 -9.91581 -9.91550 -9.91538 -9.91304 -9.91128 -9.90565 -9.90500 -9.90394 -9.90390 -9.89938 -0.95348 -0.88039 -0.82129 -0.78659 -0.77225 -0.71753 -0.69163 -0.68358 -0.67137 -0.66046 -0.62924 -0.58960 -0.55708 -0.54403 -0.54276 -0.53590 -0.50860 -0.47881 -0.46446 -0.45717 -0.44541 -0.42906 -0.41297 -0.41033 -0.40584 -0.40419 -0.38550 -0.38155 -0.37514 -0.37097 -0.36545 -0.35644 -0.34481 -0.34119 -0.33396 -0.32638 -0.31709 -0.31172 -0.30754 -0.30269 -0.29384 -0.23642 -0.23323 -0.22429 -0.22304 -0.21201 -0.20448 -0.19299 -0.05207 -0.04773 -0.03901 -0.03554 0.01267 0.05512 0.07911 0.08729 0.09190 0.09330 0.09631 0.10189 0.10971 0.11469 0.12423 0.13128 0.13338 0.13473 0.13925 0.14237 0.14762 0.14928 0.16160 0.16406 0.16694 0.17531 0.18568 0.19005 0.20406 0.20836 0.21770 0.22809 0.23188 0.24007 0.24499 0.25641 0.26653 0.27371 0.27910 0.28687 0.28798 0.29247 0.29697 0.31007 0.31279 0.32092 0.32446 0.32992 0.33935 0.34065 0.34948 0.35432 0.36068 0.36658 0.36986 0.37773 0.37959 0.38653 0.38809 0.39497 0.39636 0.39948 0.40481 0.41649 0.42070 0.42661 0.43932 0.44699 0.44993 0.45833 0.46704 0.47525 0.47996 0.49167 0.50228 0.51640 0.52401 0.53674 0.55231 0.56750 0.57734 0.59923 0.60678 0.61678 0.62695 0.63170 0.63869 0.65072 0.67151 0.67459 0.68796 0.69593 0.70710 0.72058 0.73664 0.75298 0.76903 0.80056 0.81782 0.83999 0.85005 0.87687 0.89866 0.90990 0.91370 0.92172 0.94665 0.95382 0.96848 0.98110 0.98704 1.01573 1.02286 1.03440 1.05522 1.06218 1.07122 1.09928 1.11714 1.12956 1.14584 1.17083 1.17584 1.18674 1.21786 1.24773 1.26536 1.29762 1.34379 1.35078 1.38153 1.43600 1.48821 1.50623 1.57477 1.72127 22.29431 22.32438 22.42339 22.51242 22.53693 22.54885 22.55842 22.57787 22.61929 22.63754 22.66402 22.66942 22.68218 22.68424 22.76970 22.78285 31.48009 31.52501 41.57950 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 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 H H H -0.289331 -0.203613 -0.398452 -0.211683 -0.429369 0.500710 -0.571124 0.225543 0.476085 -0.376720 -0.446630 -0.405435 -0.370515 -0.232244 -0.225148 -0.240879 -0.231809 -0.233074 -0.240569 0.261669 0.232708 0.240194 0.232716 0.254434 0.319573 0.255386 0.235177 0.233873 0.269067 0.229074 0.229080 0.231433 0.225406 0.226971 0.227495 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 O N N C C C C C C C C C C C C C C C C -0.289331 -0.203613 -0.078879 0.049987 0.043533 0.500710 -0.083974 0.225543 0.476085 -0.121333 -0.211452 -0.171562 -0.101448 -0.003171 0.003932 -0.009446 -0.006403 -0.006103 -0.013074 0.00000 1.23642165e+00 -8.76131485e-01 1.00031814e+00 2.01091318e+02 -1.89049084e+01 1.95512806e+02 -2.17108865e+01 -1.43075186e+01 1.30520189e+02 -5.7668 -0.0010 0.0004 0.0004 7.3140 13.4207 24.5949 30.9265 35.3585 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 23.5980 30.8083 35.3408 54.7534 65.8773 86.4959 157.4403 188.0903 194.4585 220.3782 272.4640 311.0744 324.9509 367.0659 403.5596 405.1057 453.0338 463.5257 488.9339 544.7687 584.5419 606.4044 616.4212 616.8985 650.3731 689.4387 701.9612 707.4911 713.4900 742.5122 770.4815 776.7951 811.1648 851.9144 859.1486 862.6180 920.3260 926.6324 936.7700 978.1878 982.3943 984.1570 989.3286 991.0046 999.3243 1000.1577 1021.8712 1026.7515 1027.0298 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