Gaussian 09 GINC-KIMIK2029 CBGUSER 000213320 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14945.inp" -scrdir="/scratch/" chk=000213320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213320 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 8 9 12 19 13 19 10 6 7 10 8 22 23 9 24 25 26 27 28 29 11 18 30 13 15 16 15 17 20 31 17 32 33 21 34 35 36 21 37 38 1.4406 1.4449 1.3886 1.4663 1.3885 1.4659 1.2255 1.4838 1.4894 1.4123 1.5396 1.1159 1.1112 1.5364 1.1169 1.1125 1.1036 1.1047 1.1046 1.1039 1.4849 1.3428 1.0898 1.4277 1.3746 1.3766 1.4228 1.3993 1.4715 1.0863 1.4131 1.0864 1.0905 1.4622 1.1007 1.0979 1.098 1.3432 1.0954 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 12 13 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 1 1 1 7 7 28 4 4 5 10 10 18 2 2 13 3 3 12 15 15 17 12 12 14 13 13 17 14 14 16 11 11 21 2 2 2 3 3 35 14 14 21 18 18 20 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 9 19 19 7 10 10 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 5 11 11 18 30 30 13 15 15 12 16 16 17 20 20 14 31 31 17 32 32 16 33 33 21 34 34 3 35 36 35 36 36 21 37 37 20 38 38 113.244 106.0498 106.0258 112.4586 123.1333 117.9051 110.4299 107.6578 110.9624 109.769 111.0083 106.8891 110.6431 109.5164 107.8623 110.6631 110.6484 107.4095 110.2822 109.2003 102.2598 112.1717 112.3381 110.1191 110.7896 102.0513 108.9976 112.36 112.0935 110.0671 118.9119 123.0541 117.846 119.9056 117.3838 122.7036 109.88 127.8116 122.3084 109.9507 128.1091 121.9399 121.2631 119.6439 119.0914 116.151 122.23 121.6147 116.1421 122.2781 121.5798 122.1929 119.7213 118.0844 122.9973 120.062 116.9406 108.0934 107.8559 107.871 107.8874 107.8882 116.9589 123.6409 114.8859 121.4706 122.2049 116.4745 121.3195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 19 19 12 12 12 19 19 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 5 5 10 10 30 30 2 2 15 15 2 2 13 13 3 3 12 12 17 17 20 20 15 15 20 20 15 15 17 17 13 13 32 32 11 11 34 34 14 14 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 8 8 8 9 9 9 12 12 19 19 19 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 6 26 27 7 28 29 13 15 3 35 36 12 16 2 35 36 8 22 23 8 22 23 9 24 25 9 24 25 4 11 4 11 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 18 30 18 30 21 34 21 34 3 16 3 16 14 31 14 31 17 32 17 32 12 31 12 31 16 33 16 33 21 37 21 37 14 33 14 33 20 38 20 38 18 38 18 38 58.3725 -65.3192 178.0393 -57.6817 -177.4929 66.1116 0.1026 -179.9174 -0.1849 -116.5909 116.2299 -0.1364 179.6663 0.1978 116.5833 -116.2058 53.6094 -66.2155 177.1403 -97.3838 142.7912 26.147 -52.7869 -175.0358 68.3657 99.8586 -22.3902 -138.9888 161.1568 -23.6731 11.6275 -173.2023 -55.1262 66.8257 -168.4921 63.4182 -174.6298 -49.9476 -178.6305 -56.6785 68.0037 53.3946 166.8265 -68.6046 174.97 -71.5981 52.9708 -66.0936 47.3383 171.9072 -8.3066 170.7531 176.7382 -4.2021 179.793 -0.1467 0.7853 -179.1544 0.0219 -179.7951 -179.9593 0.2237 179.9457 0.6929 -0.0766 -179.3294 -179.733 0.1602 0.0484 179.9416 -0.3368 178.921 -179.8832 -0.6254 0.6311 -179.8158 -179.82 -0.2669 -40.8366 139.7515 139.6071 -39.8048 -0.4664 179.9735 179.6396 0.0795 178.2172 -1.4186 -1.8413 178.5228 -179.8266 -0.2082 -0.4521 179.1664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9777 LenP2D= 31026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.34D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00404 0.00577 0.00768 0.00987 0.01010 0.01272 0.01436 0.01575 0.01737 0.01796 0.01897 0.01921 0.02004 0.02021 0.02035 0.02042 0.02076 0.02118 0.02183 0.02215 0.02298 0.02819 0.02957 0.03245 0.04153 0.04831 0.05011 0.05162 0.05467 0.05739 0.06207 0.06343 0.07346 0.08683 0.08929 0.09024 0.09069 0.09997 0.10889 0.11542 0.11634 0.11738 0.11820 0.13247 0.15199 0.15809 0.15999 0.16001 0.16007 0.16011 0.16119 0.16710 0.16775 0.21592 0.21962 0.22025 0.22266 0.22492 0.23204 0.23421 0.24278 0.24633 0.24924 0.25108 0.25359 0.27272 0.27497 0.28682 0.31358 0.32005 0.32063 0.32294 0.32477 0.32643 0.33039 0.33178 0.33253 0.33296 0.33308 0.33599 0.33894 0.33926 0.33942 0.34229 0.34478 0.34750 0.34783 0.35200 0.35266 0.35351 0.35524 0.36336 0.38034 0.38212 0.38517 0.40461 0.41730 0.42734 0.44599 0.45060 0.47108 0.47737 0.48155 0.50037 0.56561 0.56919 0.86112 RFO step: Lambda=-6.44979592D-08. 1 2 3 0.00147388 0.00000192 0.00000000 0.00000970 0.00000967 0.00000967 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.77576 2.79195 2.67899 2.80853 2.66943 2.81618 2.41948 2.78999 2.79767 2.65219 2.92311 2.09696 2.07932 2.90865 2.08384 2.09566 2.10162 2.08406 2.08264 2.09947 2.80902 2.59823 2.07036 2.67411 2.62565 2.63951 2.71544 2.69682 2.76748 2.06442 2.67880 2.06447 2.07056 2.73432 2.07853 2.08552 2.08456 2.60458 2.07915 2.07807 1.91974 1.84637 1.84358 1.97483 2.23308 2.07507 1.91746 1.90780 1.94157 1.89991 1.90593 1.89055 1.92203 1.87771 1.90346 1.94446 1.90959 1.90595 1.94226 1.92007 1.84192 1.91205 1.93358 1.91294 1.93842 1.83795 1.91425 1.93986 1.91821 1.91365 2.09594 2.11844 2.06877 2.09258 2.10825 2.08211 1.92346 2.22202 2.13770 1.93153 2.23033 2.12133 2.08046 2.13690 2.06583 2.05068 2.10634 2.12616 2.03685 2.12040 2.12594 2.13935 2.07067 2.07317 2.17829 2.03641 2.06848 1.87962 1.90467 1.90442 1.89988 1.89994 1.97308 2.22621 2.01333 2.04365 2.14185 2.04423 2.09710 1.02390 -1.09858 3.12243 -1.02369 -3.12526 1.10006 -0.01213 3.13166 0.01928 -2.04048 2.07897 0.01214 -3.13241 -0.01928 2.04356 -2.08186 0.94326 -1.14043 3.05579 -2.17618 2.02331 -0.06365 -0.94778 -3.07006 1.14787 2.17386 0.05158 -2.01367 3.07290 -0.07756 -0.04543 3.08730 -0.97564 1.15150 -3.01914 1.11286 -3.04318 -0.93063 -3.10947 -0.98233 1.13022 0.97470 3.01481 -1.14673 3.05676 -1.18631 0.93533 -1.11724 0.92287 3.04451 -0.05674 3.06091 3.09383 -0.07170 3.13116 -0.01058 0.01315 -3.12859 -0.00004 -3.13889 3.13948 0.00063 3.14019 -0.00257 0.00104 3.14147 -3.13994 0.00210 -0.00159 3.14044 -0.00166 3.14111 3.13717 -0.00325 0.00070 -3.14117 -3.13825 0.00307 0.00585 -3.13360 -3.13848 0.00526 0.00093 -3.14039 -3.14111 0.00076 3.13595 -0.00352 -0.00550 3.13822 -3.13531 0.00410 0.00411 -3.13967 0.00000 0.00001 -0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 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 -0.00001 -0.00001 0.00002 0.00003 0.00000 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 0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00006 -0.00001 -0.00005 -0.00007 0.00004 0.00014 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00005 -0.00003 0.00001 0.00007 -0.00001 0.00002 -0.00002 0.00007 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00013 0.00004 0.00006 -0.00009 -0.00015 -0.00001 -0.00005 -0.00012 -0.00002 0.00002 0.00026 -0.00009 -0.00005 -0.00001 -0.00010 0.00011 -0.00005 0.00010 -0.00015 0.00004 -0.00007 0.00002 0.00009 0.00006 -0.00014 -0.00005 0.00004 0.00006 0.00003 0.00006 -0.00002 -0.00004 0.00005 0.00011 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0.00002 0.00001 -0.00002 -0.00021 -0.00021 -0.00015 0.00022 0.00020 0.00028 -0.00044 -0.00032 0.00066 0.00062 0.00070 0.00037 0.00032 -0.00063 -0.00060 -0.00064 0.00036 0.00052 0.00075 0.00034 0.00050 0.00073 -0.00021 -0.00019 -0.00016 -0.00018 -0.00016 -0.00014 0.00072 0.00119 0.00070 0.00116 -0.00011 -0.00011 -0.00006 -0.00035 -0.00035 -0.00030 -0.00035 -0.00035 -0.00030 -0.00006 -0.00006 -0.00014 -0.00013 -0.00013 -0.00021 -0.00020 -0.00021 -0.00028 0.00184 0.00231 0.00137 0.00184 0.00043 0.00037 -0.00004 -0.00009 0.00005 0.00009 -0.00007 -0.00003 -0.00023 -0.00014 -0.00009 0.00000 0.00019 0.00005 0.00015 0.00000 0.00008 0.00000 0.00016 0.00007 0.00004 0.00012 -0.00003 0.00005 -0.00022 -0.00038 -0.00015 -0.00030 -0.00015 -0.00023 -0.00001 -0.00009 -0.00002 -0.00005 0.00003 0.00000 0.00000 0.00003 0.00015 0.00019 0.00008 0.00009 -0.00012 0.00002 -0.00014 -0.00009 0.00003 0.00009 0.00001 0.00004 -0.00008 -0.00005 0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00009 -0.00005 -0.00001 0.00007 0.00000 0.00001 -0.00006 0.00004 -0.00005 0.00002 -0.00003 0.00000 0.00000 0.00011 -0.00002 0.00001 -0.00003 -0.00009 0.00000 0.00002 0.00022 0.00003 0.00007 -0.00016 0.00007 0.00005 -0.00003 -0.00031 0.00002 -0.00003 0.00054 -0.00019 -0.00013 -0.00004 0.00005 0.00015 -0.00006 0.00003 -0.00023 0.00007 -0.00012 0.00005 0.00021 0.00002 -0.00007 -0.00009 0.00006 0.00006 0.00003 0.00001 0.00011 -0.00014 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00008 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00013 0.00010 0.00002 -0.00006 -0.00004 -0.00003 0.00003 0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00005 -0.00015 0.00010 -0.00009 -0.00005 -0.00004 0.00012 0.00014 0.00015 -0.00043 -0.00030 0.00067 0.00070 0.00064 0.00042 0.00035 -0.00067 -0.00074 -0.00061 0.00065 0.00090 0.00132 0.00284 0.00308 0.00351 -0.00048 -0.00056 -0.00060 -0.00245 -0.00253 -0.00256 -0.00048 -0.00048 0.00182 0.00182 -0.00023 -0.00026 -0.00007 -0.00064 -0.00068 -0.00048 -0.00058 -0.00062 -0.00042 0.00005 -0.00007 -0.00001 0.00000 -0.00012 -0.00005 0.00010 -0.00002 0.00005 0.00183 0.00240 0.00183 0.00240 0.00013 0.00028 -0.00043 -0.00028 0.00001 0.00007 -0.00011 -0.00005 -0.00025 -0.00012 -0.00011 0.00002 0.00027 0.00006 0.00019 -0.00001 0.00011 -0.00002 0.00034 0.00021 0.00004 0.00005 -0.00018 -0.00017 -0.00040 -0.00061 -0.00017 -0.00038 -0.00019 -0.00021 0.00002 0.00000 0.00018 0.00012 0.00003 -0.00003 -0.00022 -0.00016 -0.00001 0.00005 2.77584 2.79204 2.67887 2.80855 2.66929 2.81609 2.41951 2.79008 2.79768 2.65224 2.92303 2.09691 2.07933 2.90869 2.08386 2.09563 2.10160 2.08407 2.08263 2.09946 2.80892 2.59819 2.07035 2.67419 2.62566 2.63952 2.71538 2.69685 2.76743 2.06444 2.67877 2.06446 2.07056 2.73443 2.07851 2.08552 2.08453 2.60449 2.07916 2.07809 1.91996 1.84639 1.84365 1.97466 2.23315 2.07512 1.91743 1.90749 1.94158 1.89987 1.90646 1.89036 1.92190 1.87767 1.90351 1.94461 1.90953 1.90598 1.94203 1.92014 1.84180 1.91210 1.93379 1.91297 1.93835 1.83786 1.91431 1.93992 1.91823 1.91366 2.09605 2.11830 2.06880 2.09258 2.10825 2.08213 1.92344 2.22202 2.13772 1.93149 2.23041 2.12128 2.08045 2.13689 2.06584 2.05069 2.10628 2.12622 2.03685 2.12039 2.12595 2.13938 2.07062 2.07319 2.17817 2.03652 2.06850 1.87956 1.90463 1.90440 1.89991 1.89995 1.97317 2.22613 2.01332 2.04373 2.14190 2.04408 2.09720 1.02380 -1.09863 3.12238 -1.02357 -3.12512 1.10021 -0.01256 3.13136 0.01995 -2.03978 2.07961 0.01256 -3.13206 -0.01995 2.04282 -2.08247 0.94391 -1.13953 3.05711 -2.17335 2.02640 -0.06015 -0.94826 -3.07062 1.14728 2.17142 0.04906 -2.01624 3.07242 -0.07804 -0.04361 3.08912 -0.97587 1.15124 -3.01921 1.11222 -3.04385 -0.93111 -3.11005 -0.98294 1.12980 0.97475 3.01474 -1.14674 3.05677 -1.18643 0.93528 -1.11714 0.92285 3.04456 -0.05491 3.06331 3.09566 -0.06930 3.13129 -0.01030 0.01272 -3.12887 -0.00003 -3.13882 3.13937 0.00058 3.13994 -0.00269 0.00093 3.14149 -3.13967 0.00216 -0.00140 3.14043 -0.00155 3.14109 3.13751 -0.00303 0.00074 -3.14111 -3.13843 0.00291 0.00545 -3.13421 -3.13865 0.00487 0.00074 -3.14060 -3.14109 0.00076 3.13613 -0.00339 -0.00547 3.13819 -3.13553 0.00394 0.00410 -3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.009197 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.305543e-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 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 15 16 16 17 18 18 19 19 20 20 21 8 9 12 19 13 19 10 6 7 10 8 22 23 9 24 25 26 27 28 29 11 18 30 13 15 16 15 17 20 31 17 32 33 21 34 35 36 21 37 38 1.4689 1.4774 1.4177 1.4862 1.4126 1.4903 1.2803 1.4764 1.4805 1.4035 1.5468 1.1097 1.1003 1.5392 1.1027 1.109 1.1121 1.1028 1.1021 1.111 1.4865 1.3749 1.0956 1.4151 1.3894 1.3968 1.4369 1.4271 1.4645 1.0924 1.4176 1.0925 1.0957 1.4469 1.0999 1.1036 1.1031 1.3783 1.1002 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 12 13 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 1 1 1 7 7 28 4 4 5 10 10 18 2 2 13 3 3 12 15 15 17 12 12 14 13 13 17 14 14 16 11 11 21 2 2 2 3 3 35 14 14 21 18 18 20 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 9 19 19 7 10 10 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 5 11 11 18 30 30 13 15 15 12 16 16 17 20 20 14 31 31 17 32 32 16 33 33 21 34 34 3 35 36 35 36 36 21 37 37 20 38 38 109.9927 105.7891 105.6293 113.1492 127.9461 118.893 109.8623 109.3086 111.2435 108.8568 109.2015 108.3206 110.1242 107.5849 109.06 111.4093 109.4113 109.2032 111.2833 110.0122 105.5342 109.5522 110.786 109.6035 111.0631 105.3066 109.6783 111.146 109.9052 109.6441 120.0883 121.3779 118.5318 119.8961 120.794 119.2959 110.206 127.3124 122.4815 110.6682 127.7885 121.543 119.2013 122.4352 118.3633 117.4955 120.6844 121.82 116.7026 121.4898 121.8076 122.5759 118.6405 118.7836 124.807 116.6778 118.5152 107.6944 109.1294 109.1154 108.855 108.8586 113.0491 127.5523 115.3553 117.0923 122.7192 117.1259 120.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 19 19 12 12 12 19 19 13 13 13 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 4 4 5 5 10 10 30 30 2 2 15 15 2 2 13 13 3 3 12 12 17 17 20 20 15 15 20 20 15 15 17 17 13 13 32 32 11 11 34 34 14 14 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 8 8 8 9 9 9 12 12 19 19 19 13 13 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 6 26 27 7 28 29 13 15 3 35 36 12 16 2 35 36 8 22 23 8 22 23 9 24 25 9 24 25 4 11 4 11 1 26 27 1 26 27 1 26 27 1 28 29 1 28 29 1 28 29 18 30 18 30 21 34 21 34 3 16 3 16 14 31 14 31 17 32 17 32 12 31 12 31 16 33 16 33 21 37 21 37 14 33 14 33 20 38 20 38 18 38 18 58.6649 -62.944 178.9018 -58.6532 -179.0642 63.0288 -0.695 179.4311 1.1045 -116.9108 119.1164 0.6957 -179.4737 -1.1045 117.0876 -119.2819 54.0447 -65.3418 175.0838 -124.6862 115.9274 -3.647 -54.3038 -175.9014 65.7682 124.5532 2.9555 -115.3749 176.0643 -4.4436 -2.6028 176.8892 -55.9 65.9763 -172.9838 63.7624 -174.3612 -53.3214 -178.1596 -56.2832 64.7566 55.8464 172.736 -65.7029 175.1397 -67.9706 53.5904 -64.013 52.8767 174.4378 -3.2511 175.3772 177.2636 -4.108 179.4023 -0.606 0.7533 -179.2549 -0.0021 -179.845 179.8791 0.0362 179.9196 -0.147 0.0598 179.9932 -179.9054 0.1201 -0.0913 179.9341 -0.0951 179.9722 179.7467 -0.186 0.04 -179.9756 -179.8083 0.1762 0.3354 -179.5419 -179.8215 0.3012 0.0533 -179.9311 -179.9722 0.0434 179.6766 -0.2016 -0.3151 179.8068 -179.6399 0.2347 0.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85942 0.94586 0.88069 1.06941 1.03903 1.32598 0.28186 0.22316 0.47114 1.13235 0.85931 0.95086 0.89743 1.00177 1.20101 1.22979 0.18743 0.38107 0.41012 1.13235 0.85930 0.95114 0.89725 1.11489 1.13709 1.18008 0.32468 0.30064 0.34719 1.13241 0.85930 0.96665 0.83956 1.30486 1.06956 1.04522 0.44659 0.21231 0.38152 1.15929 0.83096 0.82492 0.73276 0.94270 0.94613 1.16020 0.08838 0.05154 0.43475 1.17431 0.81422 0.73336 0.63060 0.95346 0.79461 0.89146 0.16516 0.09747 0.12003 1.17429 0.81423 0.73193 0.62839 0.78217 0.95882 0.90082 0.08270 0.19844 0.11309 1.17439 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0.94016 0.75286 0.04442 0.12844 0.25312 1.17439 0.81401 0.75867 0.49287 0.91886 0.93487 0.76995 0.01917 0.08843 0.23253 0.50880 0.26059 0.51219 0.29205 0.49818 0.24149 0.51018 0.26465 0.51567 0.28325 0.51458 0.26462 0.51445 0.26405 0.51561 0.27183 0.51954 0.27361 0.51344 0.20953 0.51361 0.22894 0.51739 0.23599 0.50822 0.22849 0.51676 0.24278 0.51666 0.24213 0.51536 0.24568 0.51771 0.24083 2.7933 2.5963 0.4948 3.8456 -116.8796 -120.3146 -125.6163 -0.5871 0.7141 -6.2683 4.0573 0.6222 -4.6795 -0.5871 0.7141 -6.2683 185.9837 12.1249 0.1471 51.4368 26.3939 -66.0487 23.2860 -8.9867 12.6093 6.0917 -15287.6538 -1012.5659 -591.5606 778.7671 69.4782 -92.6480 18.2811 41.0625 12.6443 -2719.9049 -2759.8741 -266.9279 -182.6814 28.4727 -48.3183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.255816 0.000000 13.899356 2.403339 0.000000 4.887237 9.792983 10.788413 0.000000 2.887089 10.092910 11.532590 2.326097 0.000000 2.489934 9.956169 11.643566 3.725296 1.476400 0.000000 2.487269 11.536282 12.900834 2.767632 1.480462 2.467810 0.000000 1.468870 10.911593 12.635618 4.628612 2.474742 1.546845 2.884586 0.000000 1.477439 12.335435 13.772998 3.912794 2.475659 2.890056 1.539190 2.413373 0.000000 4.205129 9.203865 10.451273 1.280335 1.403480 2.588023 2.483829 3.658171 3.583181 0.000000 5.134981 7.732444 9.063619 2.414693 2.484412 3.026185 3.842942 4.209124 4.813046 1.486469 0.000000 11.613671 1.417662 2.325720 8.730445 9.286050 9.335265 10.685063 10.339385 11.542028 8.271830 6.842779 0.000000 12.659852 2.323365 1.412601 9.400345 10.229268 10.424634 11.571282 11.440077 12.466392 9.106715 7.748978 1.415080 0.000000 10.069213 3.775072 4.211757 6.587470 7.529822 7.889199 8.822094 8.949268 9.758801 6.342788 5.049310 2.416378 2.813946 0.000000 10.276968 2.515605 3.646034 7.358081 7.906069 8.003164 9.298429 9.034167 10.170279 6.882410 5.455626 1.389437 2.458608 1.436947 0.000000 12.538734 3.646917 2.522776 8.869625 9.992851 10.383206 11.245066 11.417722 12.184414 8.761380 7.522077 2.453859 1.396768 2.494894 2.892007 0.000000 11.276916 4.177828 3.752799 7.470544 8.683184 9.167568 9.895150 10.216609 10.854657 7.415443 6.236875 2.774704 2.395810 1.427094 2.470296 1.417559 0.000000 6.423209 6.953919 8.016140 2.840877 3.735640 4.398449 4.960856 5.519402 5.962823 2.477372 1.374927 5.902541 6.652683 3.870056 4.523482 6.286048 4.952965 0.000000 13.691113 1.486209 1.490257 11.035606 11.481757 11.403524 12.908252 12.356758 13.723524 10.531267 9.078657 2.316284 2.313138 4.678986 3.677705 3.684431 4.650689 8.200751 0.000000 8.817314 5.049723 5.676235 5.130647 6.201936 6.710361 7.437753 7.790841 8.406802 4.954068 3.754780 3.780929 4.276836 1.464485 2.543008 3.807319 2.483349 2.479764 6.085890 0.000000 7.553131 5.513602 6.606029 4.286164 4.984474 5.374362 6.305963 6.482711 7.252443 3.845507 2.501052 4.459510 5.265405 2.550460 3.077579 5.034081 3.796121 1.446942 6.754307 1.378284 0.000000 2.766277 10.407069 12.158002 4.330485 2.120033 1.109662 2.764498 2.175689 3.317758 3.264892 3.706983 9.844593 10.965642 8.479375 8.534140 10.967023 9.773554 5.063912 11.866350 7.334538 5.992475 0.000000 3.429131 8.939126 10.701606 4.005395 2.137221 1.100328 3.424026 2.173251 3.873019 2.740156 2.593460 8.382833 9.524136 7.093921 7.081327 9.576977 8.425512 3.910612 10.397523 6.023859 4.655755 1.791555 0.000000 3.448157 11.699549 12.881023 2.233188 2.096234 3.394994 1.102720 3.861563 2.196411 2.498749 3.982116 10.741174 11.513862 8.715623 9.353253 11.058227 9.670784 4.865078 13.015276 7.279236 6.288680 3.757320 4.219415 0.000000 2.771027 11.997027 13.421455 3.487166 2.119875 2.764878 1.108974 3.317017 2.175663 3.172785 4.427068 11.190705 12.109581 9.390880 9.813614 11.821042 10.487023 5.577913 13.385445 8.032543 6.876022 2.598643 3.777651 1.802852 0.000000 2.124263 10.608099 12.257360 4.554378 2.775093 2.186551 3.300905 1.112129 2.691452 3.655944 4.103922 10.003681 11.061027 8.592228 8.714542 11.010136 9.818301 5.283958 12.020461 7.451528 6.208088 3.095035 2.484292 4.078939 4.005441 0.000000 2.059490 11.104216 12.970125 5.654552 3.433070 2.195395 3.866185 1.102835 3.340154 4.603210 4.953118 10.663963 11.841973 9.483746 9.412232 11.939521 10.805840 6.271065 12.568671 8.425585 7.084404 2.479499 2.553332 4.895924 4.104904 1.809993 0.000000 2.063270 13.409784 14.817274 4.646850 3.436144 3.870214 2.192618 3.335423 1.102083 4.505081 5.819043 12.596739 13.497188 10.763511 11.219204 13.172837 11.823614 6.932743 14.793447 9.385227 8.263034 4.103627 4.903449 2.605983 2.483412 3.674022 4.112682 0.000000 2.126640 12.112809 13.464607 3.804260 2.778122 3.305520 2.183535 2.688880 1.110994 3.582107 4.742299 11.281483 12.154129 9.460841 9.924613 11.830766 10.504317 5.762976 13.465348 8.116167 7.034780 4.005738 4.095320 2.500871 3.096123 2.486743 3.674798 1.808903 0.000000 5.044064 7.394142 8.973755 3.390744 2.734446 2.697954 4.207518 3.906772 5.042291 2.253306 1.095588 6.678483 7.737922 5.215877 5.327982 7.708781 6.530104 2.136566 8.809760 4.118398 2.746856 3.306212 1.931332 4.598378 4.675914 3.887358 4.442180 6.089916 5.060747 0.000000 9.532039 2.812544 4.486055 7.042910 7.286105 7.222130 8.724809 8.237892 9.550582 6.398351 4.922453 2.161744 3.446392 2.216661 1.092441 3.984200 3.473602 4.224302 4.203985 2.815285 2.825380 7.716849 6.246889 8.896042 9.202024 7.968295 8.534246 10.616586 9.360444 4.606057 0.000000 13.460225 4.499626 2.839005 9.612318 10.881922 11.347958 12.084286 12.378279 13.036389 9.607854 8.434156 3.449768 2.176827 3.488308 3.984455 1.092469 2.198963 7.150507 4.229998 4.682060 5.977798 11.942828 10.575514 11.828464 12.673417 11.948641 12.937123 14.000695 12.653534 8.692514 5.076583 0.000000 11.314034 5.272646 4.671511 7.194669 8.665120 9.314948 9.768511 10.358605 10.753758 7.327380 6.309591 3.870315 3.390434 2.176259 3.456968 2.169279 1.095694 4.954282 5.687362 2.668114 4.045754 9.945057 8.674591 9.425503 10.385825 9.944033 11.039588 11.671025 10.371625 6.775189 4.376805 2.521147 0.000000 6.745398 7.614706 8.399958 2.455021 4.021100 4.973845 5.005890 6.030917 6.051740 2.627542 2.111440 6.442868 6.998516 4.188277 5.113744 6.417736 5.016516 1.099908 8.759016 2.723882 2.196128 5.647964 4.680451 4.667050 5.670725 5.760051 6.896683 6.932404 5.786756 3.088703 5.009616 7.162358 4.774931 0.000000 14.084762 2.121735 2.121756 11.626940 12.007194 11.872081 13.444728 12.719243 14.163006 11.092621 9.637487 3.037214 3.032646 5.349103 4.333662 4.338932 5.320987 8.795872 1.103609 6.729961 7.360348 12.386782 10.841985 13.578370 13.971425 12.317196 12.891852 15.246849 13.849120 9.334861 4.785181 4.809866 6.336735 9.371867 0.000000 14.282747 2.121177 2.121423 11.646429 12.044090 11.931443 13.471628 12.950739 14.347245 11.121175 9.665476 3.052563 3.048066 5.372771 4.353082 4.358216 5.344401 8.824401 1.103103 6.756488 7.385203 12.308654 10.926697 13.600669 13.875482 12.691327 13.127285 15.408693 14.158043 9.357187 4.802565 4.826878 6.361421 9.402958 1.840667 0.000000 9.020591 5.939635 6.228456 4.889369 6.341989 7.067335 7.431841 8.128257 8.434770 4.993177 4.045738 4.592406 4.817434 2.176063 3.492165 4.043888 2.626655 2.672076 6.837706 1.100241 2.119305 7.716684 6.518123 7.112108 8.062020 7.763914 8.869718 9.349747 8.098109 4.651317 3.894058 4.725534 2.336995 2.447651 7.485071 7.514760 0.000000 7.507334 4.995731 6.451435 4.914588 5.128735 5.210896 6.551479 6.303881 7.422656 4.214188 2.737286 4.168367 5.217268 2.831085 2.805508 5.279625 4.232080 2.180336 6.357367 2.152130 1.099665 5.769202 4.333177 6.712282 7.057361 6.077667 6.749664 8.473191 7.267178 2.524633 2.185332 6.309875 4.715491 3.146672 6.928202 6.948032 3.104800 0.000000 0.9743979 0.0749116 0.0703638 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9579 LenP2D= 30400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.919074542028 -973.867031686254 0.052042855774 -974.113182330401 -0.246150644147 -974.189922264421 -0.076739934020 -974.229232067697 -0.039309803276 -974.233363063985 -0.004130996288 -974.233770108436 -0.000407044451 -974.233876335111 -0.000106226675 -974.233894026692 -0.000017691581 -974.233609363249 0.000284663442 -974.233609510696 -0.000000147447 -974.233609929225 -0.000000418528 -974.233610545008 -0.000000615784 -974.233610608651 -0.000000063643 -974.233610613235 -0.000000004584 -974.233610613646 -0.000000000411 -974.233610613793 -0.000000000147 -974.233610613819 -0.000000000026 -974.233610614 18 9.704796474601e+02 -5.256971767705e+03 1.820943101670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09896752e+00 1.02148106e+00 1.94673099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 1 -0.016210280 0.011726224 0.004845905 -0.001730422 0.010727633 -0.012110909 0.014288976 -0.001763485 0.007873398 -0.005290399 -0.071389139 -0.002861646 -0.000138806 0.005727396 0.012114294 0.004382001 0.006843308 -0.009555175 -0.000929568 -0.009057031 -0.012472606 -0.000613198 0.010304018 0.000437728 -0.008294080 -0.002643916 -0.001990973 0.001120711 0.054821620 -0.003361693 -0.027154207 0.011393055 -0.003095901 0.006963319 -0.008566474 0.013410822 -0.012037244 0.006811068 -0.011587168 -0.013819423 -0.002544540 -0.006716061 -0.004215415 0.001452259 0.000875407 -0.001720542 -0.006700498 0.006345096 0.006862899 -0.009632923 0.007351544 0.030564245 -0.008853390 0.003685222 0.005311955 0.004351543 -0.002434057 0.026028959 -0.010626087 0.005975539 -0.032246427 0.004620915 -0.008622598 0.000786770 -0.001808726 0.005276816 -0.007699841 -0.001866698 0.001202587 0.003353233 0.008859961 0.003217423 0.000740730 0.000297661 0.004428952 0.007363959 -0.001680891 0.001508874 0.007727912 0.000891817 -0.000580111 0.002245668 -0.007194486 -0.002742596 0.003030461 -0.005973390 -0.000285982 0.007301717 0.001609577 0.000058893 -0.001985565 0.001092597 -0.003260917 0.002877712 -0.001209652 0.002680952 -0.002619271 -0.002268252 0.001014461 -0.003409095 0.001683101 -0.000063314 0.006116947 0.003933366 -0.002646076 0.005663615 0.005189899 -0.001413479 -0.005317022 -0.001878589 0.002658600 0.002699018 0.003321147 0.000838753 0.071389139 0.011735755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.253732907740 -974.253912593777 -0.000179686037 -974.253911130095 0.000001463681 -974.253803508274 0.000107621821 -974.253799759660 0.000003748615 -974.253804024228 -0.000004264568 -974.253804072865 -0.000000048637 -974.253804081567 -0.000000008702 -974.253804082086 -0.000000000519 -974.253804082306 -0.000000000220 -974.253804082314 -0.000000000008 -974.253804082327 -0.000000000014 -974.253804082 12 9.696387258846e+02 -5.207210550711e+03 1.796556265631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824771 -18.822081 -18.766744 -18.717469 -14.030935 -10.028999 -9.992469 -9.983558 -9.982811 -9.951256 -9.945315 -9.945247 -9.932538 -9.928008 -9.926955 -9.924994 -9.921545 -9.920355 -9.915885 -9.914982 -9.909509 -1.041151 -0.958188 -0.943099 -0.929000 -0.847150 -0.802449 -0.749322 -0.719616 -0.710968 -0.701633 -0.678774 -0.655098 -0.631663 -0.603303 -0.588761 -0.577679 -0.564174 -0.537611 -0.510482 -0.491706 -0.481539 -0.473266 -0.472594 -0.467178 -0.448198 -0.432361 -0.427626 -0.426287 -0.413827 -0.412770 -0.405380 -0.395902 -0.378560 -0.371823 -0.369901 -0.361478 -0.356925 -0.347374 -0.339426 -0.336967 -0.329712 -0.328301 -0.327407 -0.325677 -0.318442 -0.314297 -0.307484 -0.278518 -0.267236 -0.240577 -0.222216 -0.213738 -0.195475 -0.191638 -0.183507 -0.099711 -0.049337 -0.033326 0.014614 0.015419 0.040052 0.043356 0.050971 0.059265 0.076319 0.086983 0.091089 0.094968 0.097625 0.100686 0.111365 0.115217 0.119380 0.121481 0.123079 0.130819 0.145992 0.149483 0.158518 0.167219 0.168508 0.172626 0.175821 0.179973 0.189105 0.193301 0.197582 0.203925 0.214545 0.222478 0.222513 0.227109 0.233186 0.237412 0.240858 0.258157 0.261473 0.264695 0.270310 0.277393 0.282323 0.283444 0.290584 0.296293 0.301962 0.309044 0.314024 0.318040 0.327673 0.335164 0.342458 0.344928 0.348168 0.352414 0.354257 0.361194 0.372252 0.374411 0.376931 0.386899 0.388972 0.395261 0.400617 0.407692 0.415320 0.423121 0.423877 0.429003 0.442765 0.445236 0.453799 0.466810 0.473106 0.484393 0.487891 0.503949 0.507734 0.513742 0.518071 0.542701 0.549316 0.561477 0.589941 0.591860 0.609987 0.629144 0.649160 0.679213 0.685001 0.690830 0.732317 0.740732 0.747487 0.767756 0.793413 0.800440 0.805162 0.819840 0.834917 0.847819 0.852432 0.865593 0.881446 0.893682 0.911386 0.914604 0.934255 0.939210 0.946769 0.957010 0.962378 0.980503 1.000292 1.008197 1.016244 1.033706 1.044841 1.064482 1.065016 1.087711 1.101243 1.109553 1.115650 1.129639 1.142907 1.166984 1.173177 1.177634 1.199895 1.241261 1.264600 1.303850 1.352811 1.384713 1.414715 1.437288 1.455669 1.484177 1.686369 1.707396 1.733296 1.741012 22.253536 22.415750 22.444523 22.457216 22.482009 22.512036 22.536919 22.548677 22.580683 22.590432 22.630795 22.640292 22.701432 22.739810 22.759236 22.779558 31.513823 41.512678 41.517378 41.529044 41.575955 29.116331 29.116376 29.118300 29.117996 22.046549 15.959649 15.958208 15.953833 15.953578 15.958719 15.957503 15.958717 15.955392 15.957049 15.954771 15.953783 15.955187 15.954289 15.954751 15.954386 15.954175 2.309884 2.816720 2.316682 2.466203 2.163619 1.558622 1.578724 1.630497 1.550186 1.692926 1.714405 1.731279 1.750226 1.606748 1.736862 1.602145 1.702430 1.605768 1.261665 1.347967 1.667325 1.317582 1.196453 1.428733 1.430257 1.224680 1.634514 1.228336 1.258509 1.457733 1.418515 1.465773 1.516234 1.069117 1.522054 1.410974 1.636445 1.700153 1.455438 1.427203 2.243079 2.161391 1.453603 1.329014 1.611238 1.246075 1.668107 1.310072 2.027434 1.407053 2.141515 1.710284 2.321566 2.118345 1.651459 1.548681 1.527811 1.744429 2.099334 1.787573 2.411562 1.824612 1.896056 1.999879 1.274828 1.095946 1.261381 1.238355 1.565933 1.817620 1.575266 1.624630 1.269677 1.468524 1.381506 1.271573 1.519508 1.389913 1.403086 1.552259 1.665700 1.490358 1.494779 1.668769 1.563612 1.960594 1.288577 1.360840 1.653481 1.763494 1.017381 1.120299 1.552432 1.759865 1.700008 1.680061 1.454028 1.488872 1.311327 1.423712 1.572037 1.488201 1.469887 1.324661 1.900354 1.921434 1.527433 1.439307 1.472215 1.618237 1.783479 1.714473 1.623548 2.074718 1.706823 1.921137 1.951988 1.978153 2.025669 1.718444 1.765873 1.661276 2.001099 2.243664 2.548891 1.645398 2.273223 1.824962 1.641099 1.986344 1.839606 1.951636 2.252805 1.814844 1.791299 1.518179 2.573055 1.968231 2.264363 1.935343 2.356761 2.321592 2.497257 2.699445 3.208663 2.324294 2.324672 2.525609 2.775642 2.436255 2.192863 2.676080 2.390258 2.310032 2.679989 2.727554 2.535568 2.781610 2.870946 2.512059 2.788260 2.762296 2.797043 2.917296 2.921114 2.885161 2.839539 2.864189 2.905780 2.738029 2.802099 2.917042 2.961543 2.933355 2.755838 2.908465 2.884772 2.657118 2.634653 2.793375 2.656048 2.963557 2.703403 2.871990 3.010215 2.709608 2.696053 2.737229 2.721808 2.702491 2.876117 2.753461 2.798622 2.894926 3.069592 3.593285 2.871299 2.935718 5.200199 5.185225 5.459904 5.388305 57.408908 57.406657 57.393546 57.406136 57.404311 57.404344 57.411563 57.404532 57.397397 57.376939 57.393569 57.389281 57.401226 57.398937 57.390588 57.384943 80.072986 105.847533 105.844602 105.839073 105.844576 9.696387258846D+02 PT3703.800S 2017-11-17T07:05:57.000+01:00 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 36 37 38 O O O O 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 H -0.228894 -0.251128 -0.244605 -0.257968 -0.171624 -0.374670 -0.384862 -0.298540 -0.311933 0.230214 -0.342288 0.188522 0.166208 0.470649 -0.516912 -0.339373 -0.405892 -0.155374 -0.219283 -0.329640 -0.203740 0.230606 0.195753 0.260330 0.225165 0.201083 0.220803 0.221504 0.212556 0.206845 0.277030 0.257455 0.246621 0.263288 0.240461 0.241208 0.238960 0.241462 0.00000 -10.02900 -9.99247 -9.98356 -9.98281 -9.95126 -9.94531 -9.94525 -9.93254 -9.92801 -9.92696 -9.92499 -9.92155 -9.92036 -9.91588 -9.91498 -9.90951 -1.04115 -0.95819 -0.94310 -0.92900 -0.84715 -0.80245 -0.74932 -0.71962 -0.71097 -0.70163 -0.67877 -0.65510 -0.63166 -0.60330 -0.58876 -0.57768 -0.56417 -0.53761 -0.51048 -0.49171 -0.48154 -0.47327 -0.47259 -0.46718 -0.44820 -0.43236 -0.42763 -0.42629 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85934 0.95068 0.90068 1.06316 0.98931 1.34725 0.30522 0.20939 0.48676 1.13241 0.85926 0.95390 0.90873 0.97171 1.11201 1.32280 0.18684 0.35166 0.46795 1.13242 0.85925 0.95490 0.90853 1.09616 0.99597 1.31265 0.33172 0.20489 0.45956 1.13251 0.85922 0.96900 0.86618 1.30225 1.02205 1.05432 0.47147 0.23499 0.40026 1.15921 0.83108 0.81880 0.70810 0.95246 0.94403 1.17357 0.09566 0.06234 0.42857 1.17429 0.81423 0.73463 0.61934 0.94667 0.77316 0.92600 0.13453 0.06938 0.16254 1.17428 0.81422 0.73320 0.62042 0.78491 0.94559 0.92067 0.05751 0.16552 0.15409 1.17441 0.81419 0.74600 0.59826 0.74834 0.91233 0.92483 0.06652 0.15906 0.14676 1.17442 0.81417 0.74658 0.60273 0.95371 0.70720 0.92366 0.18264 0.04662 0.15084 1.17454 0.81410 0.78861 0.22834 0.88691 0.85069 0.75142 0.06593 0.02925 0.16914 1.17436 0.81403 0.75164 0.53769 0.90238 0.91852 0.79558 0.06704 0.11923 0.27394 1.17438 0.81388 0.77148 0.32166 0.95463 0.76179 0.84631 -0.06094 0.01934 0.20143 1.17439 0.81393 0.77375 0.32365 0.75445 0.95325 0.85221 0.02596 -0.03127 0.19532 1.17436 0.81397 0.75553 0.41893 0.91456 0.89708 0.79007 -0.13349 -0.38104 0.18457 1.17428 0.81403 0.74248 0.57300 0.90884 0.92518 0.80864 0.15478 0.16465 0.23937 1.17432 0.81413 0.74596 0.54737 0.93380 0.90323 0.79962 0.09034 0.09055 0.23999 1.17438 0.81407 0.75082 0.56178 0.90704 0.92665 0.77361 0.09772 0.15526 0.24799 1.17446 0.81395 0.76337 0.52631 0.92068 0.94585 0.72083 -0.02012 0.09907 0.20296 1.17463 0.81398 0.77802 0.62104 0.74100 0.73785 1.01229 0.05607 0.06176 0.20639 1.17442 0.81393 0.75725 0.55502 0.91676 0.92922 0.75106 0.01565 0.17633 0.24750 1.17438 0.81401 0.75372 0.51963 0.91916 0.92094 0.77403 0.01443 0.08364 0.23568 0.51105 0.26072 0.51549 0.28103 0.50187 0.22809 0.51139 0.26488 0.51181 0.29340 0.51513 0.26445 0.51511 0.26304 0.51217 0.28461 0.51688 0.27968 0.51206 0.23853 0.51065 0.23480 0.51482 0.24736 0.50765 0.22520 0.51409 0.24526 0.51412 0.24436 0.51518 0.25082 0.51710 0.26666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O 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 H -0.244230 -0.267274 -0.256036 -0.312243 -0.173811 -0.354770 -0.370397 -0.290693 -0.302574 0.241070 -0.354412 0.196046 0.164349 0.565450 -0.505237 -0.339298 -0.409320 -0.147344 -0.203040 -0.337150 -0.209623 0.228234 0.203479 0.270041 0.223725 0.194782 0.220414 0.221853 0.203220 0.203440 0.249415 0.254551 0.237824 0.267146 0.240648 0.241526 0.234000 0.216241 0.00000 1.29925354e+00 1.14517544e+00 -9.71118799e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3024 2.9107 -0.2468 4.4090 -116.6190 -120.1636 -125.2374 0.4065 2.0615 -3.1010 4.0544 0.5097 -4.5641 0.4065 2.0615 -3.1010 236.0445 4.3742 -20.2492 72.4498 18.7043 -29.4541 1.5553 3.5723 -0.0886 -0.1138 -16841.7473 -1309.8492 -255.8441 1264.2563 72.0736 -89.9526 20.0191 33.7525 33.0635 -2894.7099 -2815.7299 -268.8135 -83.8214 60.3781 40.7409 0 -974.2538041 4.588E-9 1.951E-5 3.0143143,0.3789838,-3.3932981,0.3022297,1.5326384,-2.3055067 C01[X(C16H17N1O4)] 1.2992535 1.1451754 -0.0971119 @ 0.000001404 0.000007802 -0.000009740 -0.000022645 -0.000041073 -0.000015718 -0.000060475 -0.000008540 -0.000018113 0.000027170 0.000015476 0.000023661 0.000026996 0.000016811 -0.000043674 -0.000036458 0.000014228 0.000051925 0.000001251 0.000023142 0.000007976 0.000019918 0.000007314 -0.000019806 -0.000003757 -0.000007103 -0.000000537 -0.000027834 -0.000039868 -0.000006796 0.000004420 0.000004967 -0.000002393 0.000002874 0.000047565 -0.000007840 0.000082395 -0.000002626 0.000001853 0.000002726 0.000003716 0.000008726 -0.000007331 -0.000020425 0.000001093 -0.000014458 0.000014152 0.000010398 0.000003235 -0.000001743 -0.000001917 -0.000055901 -0.000013666 0.000009821 0.000010832 -0.000020829 0.000002901 -0.000034064 0.000019080 0.000003490 0.000068297 -0.000009543 0.000001633 0.000001417 -0.000015119 0.000007566 0.000019086 -0.000011014 -0.000034964 0.000010516 -0.000008323 -0.000003434 -0.000009459 -0.000006561 0.000005552 0.000002392 0.000009074 -0.000000066 -0.000010716 0.000005115 0.000003426 0.000001170 0.000008826 0.000002875 -0.000002689 -0.000001176 0.000004901 -0.000000089 0.000004181 0.000020449 -0.000005317 0.000006772 0.000005401 -0.000002293 -0.000005034 0.000004747 0.000002383 -0.000001167 0.000000969 0.000007339 0.000001341 -0.000003430 0.000000683 0.000002465 0.000001679 0.000000291 0.000000892 0.000001118 0.000002457 -0.000003842 -0.000002666 -0.000005767 0.000004734 -0.000011064 270.17549999999983 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000213320 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1357.inp" -scrdir="/scratch/" chk=000213320-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 000213320 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 16 16 16 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000082 0.000029 0.083019 0.028085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.573078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.7617151869 244 572 244 76 76 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.255817 0.000000 13.899357 2.403339 0.000000 4.887238 9.792983 10.788414 0.000000 2.887089 10.092911 11.532591 2.326098 0.000000 2.489935 9.956169 11.643566 3.725296 1.476400 0.000000 2.487269 11.536282 12.900834 2.767632 1.480462 2.467809 0.000000 1.468870 10.911594 12.635618 4.628613 2.474743 1.546845 2.884586 0.000000 1.477439 12.335436 13.772998 3.912794 2.475660 2.890056 1.539190 2.413373 0.000000 4.205129 9.203866 10.451273 1.280336 1.403480 2.588022 2.483829 3.658171 3.583182 0.000000 5.134982 7.732444 9.063619 2.414694 2.484413 3.026184 3.842942 4.209125 4.813047 1.486469 0.000000 11.613672 1.417662 2.325720 8.730445 9.286050 9.335264 10.685062 10.339386 11.542028 8.271830 6.842778 0.000000 12.659852 2.323365 1.412602 9.400344 10.229267 10.424633 11.571281 11.440077 12.466392 9.106715 7.748977 1.415080 0.000000 10.069213 3.775072 4.211757 6.587470 7.529822 7.889198 8.822093 8.949268 9.758801 6.342788 5.049309 2.416378 2.813945 0.000000 10.276968 2.515606 3.646035 7.358080 7.906069 8.003163 9.298429 9.034167 10.170279 6.882410 5.455625 1.389437 2.458608 1.436947 0.000000 12.538734 3.646917 2.522777 8.869625 9.992851 10.383206 11.245065 11.417722 12.184414 8.761380 7.522076 2.453859 1.396768 2.494894 2.892007 0.000000 11.276916 4.177828 3.752799 7.470544 8.683184 9.167567 9.895150 10.216610 10.854658 7.415444 6.236875 2.774704 2.395809 1.427094 2.470297 1.417559 0.000000 6.423209 6.953920 8.016141 2.840877 3.735640 4.398448 4.960855 5.519402 5.962823 2.477372 1.374926 5.902541 6.652683 3.870056 4.523482 6.286048 4.952966 0.000000 13.691114 1.486209 1.490258 11.035606 11.481758 11.403524 12.908252 12.356759 13.723525 10.531268 9.078657 2.316284 2.313139 4.678987 3.677706 3.684432 4.650689 8.200751 0.000000 8.817314 5.049723 5.676236 5.130646 6.201936 6.710360 7.437752 7.790841 8.406802 4.954067 3.754780 3.780930 4.276836 1.464485 2.543008 3.807319 2.483350 2.479764 6.085891 0.000000 7.553132 5.513603 6.606030 4.286164 4.984474 5.374362 6.305963 6.482712 7.252444 3.845507 2.501052 4.459510 5.265405 2.550459 3.077579 5.034080 3.796122 1.446942 6.754307 1.378284 0.000000 2.766278 10.407070 12.158003 4.330486 2.120033 1.109663 2.764498 2.175689 3.317758 3.264892 3.706984 9.844594 10.965642 8.479376 8.534140 10.967023 9.773555 5.063912 11.866351 7.334538 5.992475 0.000000 3.429132 8.939127 10.701606 4.005395 2.137222 1.100328 3.424026 2.173252 3.873020 2.740155 2.593460 8.382833 9.524135 7.093921 7.081327 9.576977 8.425512 3.910612 10.397523 6.023859 4.655755 1.791555 0.000000 3.448157 11.699550 12.881024 2.233188 2.096234 3.394994 1.102720 3.861563 2.196411 2.498750 3.982116 10.741175 11.513862 8.715623 9.353253 11.058228 9.670785 4.865078 13.015277 7.279236 6.288680 3.757321 4.219415 0.000000 2.771027 11.997027 13.421456 3.487166 2.119875 2.764878 1.108974 3.317017 2.175663 3.172785 4.427068 11.190705 12.109581 9.390879 9.813613 11.821042 10.487023 5.577912 13.385445 8.032543 6.876021 2.598643 3.777650 1.802852 0.000000 2.124262 10.608100 12.257361 4.554378 2.775094 2.186551 3.300905 1.112129 2.691452 3.655944 4.103922 10.003682 11.061027 8.592228 8.714542 11.010137 9.818302 5.283958 12.020462 7.451528 6.208089 3.095035 2.484293 4.078939 4.005441 0.000000 2.059490 11.104217 12.970126 5.654553 3.433070 2.195395 3.866185 1.102835 3.340154 4.603210 4.953118 10.663963 11.841972 9.483746 9.412232 11.939521 10.805840 6.271064 12.568671 8.425584 7.084405 2.479498 2.553332 4.895924 4.104904 1.809994 0.000000 2.063270 13.409784 14.817274 4.646849 3.436144 3.870213 2.192618 3.335423 1.102083 4.505081 5.819043 12.596739 13.497187 10.763510 11.219203 13.172837 11.823614 6.932742 14.793447 9.385226 8.263034 4.103626 4.903449 2.605982 2.483412 3.674021 4.112682 0.000000 2.126640 12.112809 13.464607 3.804260 2.778122 3.305520 2.183535 2.688881 1.110994 3.582108 4.742300 11.281483 12.154129 9.460841 9.924613 11.830765 10.504318 5.762976 13.465349 8.116167 7.034780 4.005739 4.095320 2.500871 3.096123 2.486743 3.674799 1.808903 0.000000 5.044064 7.394142 8.973756 3.390743 2.734446 2.697953 4.207517 3.906772 5.042291 2.253305 1.095587 6.678483 7.737922 5.215877 5.327982 7.708781 6.530104 2.136566 8.809761 4.118397 2.746856 3.306213 1.931332 4.598377 4.675913 3.887358 4.442179 6.089915 5.060746 0.000000 9.532039 2.812545 4.486056 7.042910 7.286105 7.222129 8.724809 8.237893 9.550582 6.398350 4.922453 2.161744 3.446392 2.216661 1.092441 3.984200 3.473602 4.224302 4.203985 2.815284 2.825380 7.716850 6.246889 8.896043 9.202024 7.968295 8.534245 10.616585 9.360444 4.606057 0.000000 13.460225 4.499626 2.839005 9.612318 10.881922 11.347957 12.084285 12.378279 13.036389 9.607853 8.434156 3.449768 2.176827 3.488308 3.984455 1.092469 2.198963 7.150507 4.229999 4.682060 5.977797 11.942829 10.575513 11.828464 12.673416 11.948641 12.937123 14.000695 12.653534 8.692514 5.076583 0.000000 11.314034 5.272646 4.671512 7.194669 8.665120 9.314947 9.768510 10.358606 10.753758 7.327380 6.309591 3.870315 3.390434 2.176259 3.456968 2.169279 1.095695 4.954282 5.687363 2.668114 4.045753 9.945057 8.674591 9.425503 10.385825 9.944033 11.039588 11.671025 10.371625 6.775189 4.376805 2.521147 0.000000 6.745399 7.614706 8.399958 2.455021 4.021101 4.973844 5.005890 6.030917 6.051740 2.627542 2.111440 6.442868 6.998515 4.188276 5.113743 6.417735 5.016516 1.099908 8.759016 2.723881 2.196128 5.647965 4.680451 4.667051 5.670725 5.760051 6.896683 6.932404 5.786756 3.088703 5.009616 7.162357 4.774931 0.000000 14.084762 2.121735 2.121755 11.626940 12.007195 11.872080 13.444727 12.719243 14.163007 11.092621 9.637486 3.037215 3.032646 5.349103 4.333662 4.338932 5.320987 8.795872 1.103609 6.729962 7.360348 12.386782 10.841985 13.578371 13.971425 12.317197 12.891852 15.246849 13.849120 9.334862 4.785182 4.809866 6.336736 9.371867 0.000000 14.282747 2.121177 2.121423 11.646428 12.044090 11.931443 13.471627 12.950739 14.347246 11.121174 9.665475 3.052562 3.048066 5.372771 4.353082 4.358216 5.344401 8.824401 1.103102 6.756488 7.385202 12.308654 10.926697 13.600669 13.875482 12.691327 13.127284 15.408693 14.158043 9.357188 4.802565 4.826878 6.361422 9.402957 1.840667 0.000000 9.020591 5.939636 6.228457 4.889369 6.341989 7.067335 7.431841 8.128258 8.434770 4.993178 4.045739 4.592406 4.817434 2.176063 3.492165 4.043888 2.626656 2.672077 6.837706 1.100241 2.119305 7.716685 6.518124 7.112109 8.062020 7.763915 8.869719 9.349747 8.098109 4.651318 3.894058 4.725533 2.336994 2.447651 7.485071 7.514760 0.000000 7.507335 4.995731 6.451435 4.914588 5.128736 5.210896 6.551479 6.303882 7.422657 4.214188 2.737286 4.168366 5.217267 2.831084 2.805507 5.279624 4.232080 2.180337 6.357367 2.152130 1.099665 5.769203 4.333178 6.712283 7.057361 6.077668 6.749664 8.473191 7.267179 2.524633 2.185332 6.309874 4.715491 3.146671 6.928202 6.948031 3.104800 0.000000 C16H17NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,18,20,11,17,16,6,7,8,9,15,19,14,13,12,10,5,4,1,3,2/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:38OOOO1NCCCCC3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1s7;s4s5;s10;s2;s3s12;;s12s14;s13;s14s16;s11;s2s3;s14;s18s20;s6;s6;s7;s7;s8;s8;s9;s9;s11;s15;s16;s17;s18;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9743978 0.0749116 0.0703638 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= 12880 NPrTT= 66195 LenC2= 9579 LenP2D= 30400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.00D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -973.946041517055 -973.613345657973 0.332695859081 -974.006154520225 -0.392808862252 -974.221956549882 -0.215802029657 -974.223986514385 -0.002029964503 -974.252248468689 -0.028261954304 -974.253641908781 -0.001393440092 -974.253877175227 -0.000235266446 -974.253905486732 -0.000028311505 -974.253912633424 -0.000007146692 -974.253787287199 0.000125346225 -974.253787281631 0.000000005568 -974.253787529606 -0.000000247975 -974.253787603090 -0.000000073484 -974.253787635609 -0.000000032519 -974.253787637251 -0.000000001642 -974.253787637387 -0.000000000136 -974.253787637408 -0.000000000021 -974.253787637422 -0.000000000014 -974.253787637 19 9.696387852994e+02 -5.207210651752e+03 1.796556363628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085350. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.20D+03 4.40D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.54D+02 4.60D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.99D+00 1.28D-01. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.02D-03 2.97D-03. 82 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.35D-07 3.51D-05. 12 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.21D-11 4.67D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.52D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 501.447 -2.252 191.881 13.704 -9.806 101.557 956.518 -48.427 400.791 51.702 -36.204 160.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2553S 2017-11-17T07:16:46.000+01:00 -18.82477 -18.82208 -18.76674 -18.71746 -14.03093 -10.02900 -9.99247 -9.98357 -9.98282 -9.95125 -9.94532 -9.94525 -9.93254 -9.92801 -9.92696 -9.92500 -9.92155 -9.92035 -9.91588 -9.91498 -9.90951 -1.04115 -0.95819 -0.94310 -0.92900 -0.84715 -0.80245 -0.74932 -0.71961 -0.71097 -0.70163 -0.67877 -0.65510 -0.63166 -0.60330 -0.58876 -0.57768 -0.56417 -0.53761 -0.51048 -0.49170 -0.48154 -0.47327 -0.47259 -0.46718 -0.44820 -0.43236 -0.42763 -0.42629 -0.41383 -0.41277 -0.40538 -0.39590 -0.37856 -0.37183 -0.36990 -0.36148 -0.35692 -0.34737 -0.33942 -0.33697 -0.32971 -0.32830 -0.32741 -0.32568 -0.31844 -0.31429 -0.30748 -0.27852 -0.26724 -0.24058 -0.22221 -0.21374 -0.19547 -0.19163 -0.18350 -0.09971 -0.04934 -0.03332 0.01462 0.01542 0.04007 0.04336 0.05098 0.05925 0.07632 0.08698 0.09110 0.09497 0.09763 0.10069 0.11137 0.11522 0.11939 0.12148 0.12308 0.13083 0.14599 0.14949 0.15852 0.16723 0.16851 0.17263 0.17582 0.17998 0.18911 0.19330 0.19759 0.20393 0.21455 0.22250 0.22258 0.22711 0.23319 0.23742 0.24087 0.25816 0.26150 0.26470 0.27032 0.27740 0.28233 0.28347 0.29059 0.29630 0.30196 0.30905 0.31403 0.31805 0.32768 0.33516 0.34245 0.34494 0.34818 0.35241 0.35426 0.36121 0.37225 0.37443 0.37693 0.38689 0.38899 0.39526 0.40059 0.40771 0.41533 0.42311 0.42388 0.42902 0.44277 0.44523 0.45380 0.46680 0.47311 0.48437 0.48790 0.50396 0.50774 0.51375 0.51807 0.54268 0.54932 0.56147 0.58992 0.59186 0.60998 0.62915 0.64914 0.67924 0.68501 0.69084 0.73232 0.74074 0.74750 0.76778 0.79341 0.80045 0.80517 0.81984 0.83493 0.84782 0.85243 0.86560 0.88145 0.89369 0.91139 0.91461 0.93427 0.93922 0.94677 0.95702 0.96238 0.98051 1.00030 1.00820 1.01624 1.03370 1.04485 1.06449 1.06504 1.08771 1.10125 1.10957 1.11565 1.12964 1.14293 1.16699 1.17318 1.17763 1.19990 1.24126 1.26460 1.30386 1.35283 1.38473 1.41472 1.43731 1.45569 1.48417 1.68636 1.70739 1.73330 1.74102 22.25353 22.41575 22.44453 22.45722 22.48201 22.51204 22.53692 22.54867 22.58068 22.59043 22.63079 22.64029 22.70143 22.73981 22.75924 22.77956 31.51383 41.51268 41.51738 41.52905 41.57596 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O 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 H -0.244248 -0.267312 -0.256074 -0.312285 -0.173786 -0.354878 -0.370322 -0.290597 -0.302605 0.241142 -0.354413 0.196023 0.164369 0.565395 -0.505216 -0.339322 -0.409315 -0.147347 -0.202854 -0.337097 -0.209623 0.228258 0.203488 0.270021 0.223698 0.194750 0.220409 0.221862 0.203220 0.203428 0.249427 0.254557 0.237808 0.267141 0.240608 0.241481 0.233987 0.216221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.244248 -0.267312 -0.256074 -0.312285 -0.173786 0.076868 0.123397 0.124562 0.122477 0.241142 -0.150985 0.196023 0.164369 0.565395 -0.255789 -0.084764 -0.171507 0.119794 0.279235 -0.103111 0.006598 0.00000 1.29736524e+00 1.15112196e+00 -2.03969386e-02 5.01446873e+02 -2.25242872e+00 1.91881372e+02 1.37035117e+01 -9.80569071e+00 1.01557290e+02 -34.5719 -17.3604 -5.7634 -2.6623 -0.0009 -0.0008 0.0008 8.4135 18.3427 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.5613 4.6057 16.2606 29.9776 43.3881 74.0581 87.6344 107.4106 148.2885 163.3106 196.1102 216.7182 241.4390 269.4602 278.8681 289.3626 340.0486 366.4717 370.6410 397.6215 401.4957 433.4076 444.5155 474.8564 508.3532 557.5439 559.6060 607.5064 612.9260 622.8851 676.4943 680.3990 720.2867 764.2305 788.4593 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