Gaussian 09 GINC-KIMIK2025 CBGUSER 000247258 EM64L-G09RevD.01 28-Jan-2018 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 300.1848999999998 0 1 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10120.inp" -scrdir="/scratch/" chk=000247258.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 000247258 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 13 18 32 19 22 10 11 24 25 13 26 27 12 14 13 15 16 28 17 29 17 30 31 19 20 21 23 33 22 34 23 35 1.2158 1.2367 1.2206 1.2202 1.3849 1.3032 1.3773 1.0495 1.452 1.4676 1.5491 1.5041 1.1063 1.1063 1.521 1.1066 1.1067 1.42 1.3878 1.4768 1.3908 1.4056 1.0873 1.4039 1.09 1.397 1.0907 1.0894 1.4374 1.4368 1.4135 1.3678 1.0963 1.386 1.1059 1.4279 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 18 1 1 2 3 3 4 10 10 10 11 11 24 9 9 9 13 13 26 9 9 12 11 11 13 5 5 10 11 11 16 12 12 17 14 14 17 15 15 16 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 18 32 32 2 19 19 4 22 22 11 24 25 24 25 25 13 26 27 26 27 27 12 14 14 13 15 15 10 12 12 16 28 28 17 29 29 17 30 30 16 31 31 19 20 20 18 21 21 23 33 33 22 34 34 21 23 23 22 35 35 119.7481 118.5459 121.7102 119.744 123.1844 118.8458 117.9699 124.9204 117.4993 117.5803 105.1283 111.4046 111.4017 111.3713 111.3653 106.2788 106.0773 110.9533 110.9503 111.1509 111.1435 106.6385 111.2508 128.3292 120.42 109.2955 121.018 129.6865 130.688 121.0639 108.2481 118.4663 121.1506 120.3832 118.314 120.6841 121.0019 121.0856 119.2342 119.6802 120.696 119.4516 119.8523 119.9742 121.8089 118.2169 123.3779 116.9765 119.6456 121.2189 118.1944 120.5867 120.3738 119.2389 120.3873 120.3 119.1274 120.5726 119.9722 121.56 118.4678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 5 5 32 32 1 1 2 2 3 3 4 4 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 28 28 12 12 29 29 14 14 30 30 6 6 20 20 6 6 19 19 7 7 18 18 18 18 33 33 19 19 34 34 8 8 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 13 13 18 18 18 18 19 19 19 19 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 18 32 10 12 19 20 19 20 18 21 18 21 21 23 21 23 13 26 27 13 26 27 13 26 27 12 14 12 14 12 14 5 12 5 12 5 12 13 15 13 15 16 28 16 28 5 10 5 10 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 7 21 7 21 23 33 23 33 22 34 22 34 22 35 22 35 8 23 8 23 20 35 20 35 179.9897 -0.0186 0.0004 -179.9985 -179.9992 -0.0008 0.0089 -179.9926 179.9937 -0.0057 -0.0085 179.992 179.9887 -0.0113 -0.0097 179.9904 -0.025 -120.8531 120.7926 -120.7844 118.3875 0.0332 120.7255 -0.1026 -118.457 0.0179 -179.9822 120.7992 -59.2009 -120.7565 59.2435 -179.975 0.024 -59.2747 120.7243 59.3324 -120.6686 -0.0032 179.9989 179.9969 -0.001 -179.9992 0.0009 0.0007 -179.9992 179.9856 -0.0135 -0.0167 179.9842 0.0005 -179.9996 -179.9969 0.003 0.0 -179.9999 179.9999 0.0001 0.0002 179.9999 -179.9997 0.0 -0.0004 179.9999 179.9994 -0.0003 0.0 179.9994 -179.9986 0.0009 -179.9989 0.0009 -0.0004 179.9994 179.9989 -0.0011 -0.0006 179.9994 -0.0004 179.9998 179.9998 -0.0001 179.9998 -0.0002 -0.0002 179.9998 -179.9993 0.0006 0.0007 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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= 13203 NPrTT= 69154 LenC2= 10676 LenP2D= 34023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.08D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00797 0.00960 0.01003 0.01004 0.01381 0.01425 0.01495 0.01522 0.01604 0.01666 0.01727 0.01764 0.01806 0.01921 0.01992 0.02034 0.02057 0.02083 0.02085 0.02085 0.02127 0.02127 0.02144 0.02162 0.02238 0.02972 0.03883 0.03968 0.05556 0.05751 0.08305 0.08318 0.08390 0.09718 0.10786 0.13928 0.15943 0.16000 0.16000 0.16000 0.16000 0.16019 0.16090 0.20033 0.22003 0.22411 0.22462 0.22521 0.22848 0.23567 0.24482 0.24550 0.24821 0.24917 0.25000 0.25000 0.25001 0.25041 0.25211 0.26752 0.27324 0.29411 0.29931 0.31458 0.32957 0.32961 0.32995 0.33004 0.33081 0.33827 0.34011 0.34122 0.34744 0.34822 0.34898 0.35168 0.36397 0.37102 0.38504 0.38642 0.39984 0.40437 0.41794 0.42520 0.43761 0.45183 0.46343 0.46756 0.47534 0.48546 0.49713 0.50034 0.60155 0.69184 0.86709 0.93977 0.95137 0.97200 RFO step: Lambda=-9.39383421D-06 EMin= 4.17885391D-03 1 2 3 0.00173158 0.00000207 0.00000000 0.00000164 0.00000055 0.00000055 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 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 2.43358 2.49070 2.44766 2.44385 2.63003 2.50199 2.59663 1.96739 2.75962 2.78249 2.95248 2.87780 2.08905 2.08907 2.89518 2.09324 2.09325 2.68720 2.66191 2.76679 2.67768 2.67509 2.07044 2.66356 2.06784 2.68526 2.07043 2.06964 2.73331 2.71138 2.66859 2.62849 2.06256 2.64368 2.06536 2.69278 2.06539 2.01358 2.09867 2.17260 2.01191 2.12854 2.08592 2.06873 2.16560 2.05281 2.06477 1.82953 1.94515 1.94495 1.94276 1.94254 1.86083 1.83858 1.94813 1.94788 1.93647 1.93608 1.85849 1.93963 2.24897 2.09458 1.91155 2.11619 2.25545 2.24305 2.13465 1.90549 2.07632 2.10827 2.09859 2.06746 2.09641 2.11931 2.10916 2.08898 2.08504 2.10266 2.09402 2.08650 2.12265 2.10731 2.05322 2.13140 2.03812 2.11366 2.11539 2.04649 2.12131 2.07676 2.09493 2.11149 2.07900 2.08367 2.12051 2.08683 2.12062 2.07574 3.14146 -0.00042 -0.00018 3.14111 -3.14143 0.00014 0.00043 -3.14119 3.14131 -0.00021 0.00023 -3.14130 3.14111 -0.00043 -0.00031 3.14133 -0.00124 -2.10443 2.10133 -2.10481 2.07519 -0.00224 2.10195 -0.00124 -2.07867 0.00098 -3.14083 2.10613 -1.03568 -2.10380 1.03757 -3.14074 0.00113 -1.02991 2.11196 1.03214 -2.10918 -0.00029 3.14144 3.14150 0.00004 -3.14140 0.00017 -0.00004 3.14152 3.14130 -0.00055 -0.00045 3.14089 -0.00002 3.14150 -3.14145 0.00007 0.00002 -3.14155 -3.14155 0.00007 0.00000 3.14154 -3.14152 0.00002 0.00000 -3.14154 3.14157 0.00003 0.00023 -3.14143 -3.14134 0.00018 3.14155 -0.00003 -0.00007 3.14154 3.14137 -0.00015 -0.00016 3.14151 -0.00007 3.14155 3.14150 -0.00006 -3.14152 0.00002 0.00000 3.14154 -3.14155 0.00002 0.00010 -3.14152 -0.00037 0.00079 -0.00016 -0.00030 0.00041 0.00028 0.00031 0.00014 -0.00004 0.00019 0.00000 0.00021 -0.00005 -0.00004 0.00015 -0.00001 0.00000 0.00013 0.00011 0.00024 0.00005 0.00019 0.00010 0.00016 0.00008 0.00014 0.00005 0.00005 0.00038 0.00009 0.00015 -0.00009 -0.00010 -0.00003 -0.00007 0.00017 0.00003 0.00067 0.00041 -0.00004 -0.00037 -0.00019 0.00037 -0.00017 0.00008 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00008 0.00004 0.00004 0.00015 0.00017 -0.00032 0.00006 -0.00003 -0.00003 0.00032 -0.00018 -0.00014 0.00014 0.00004 -0.00018 0.00007 0.00002 -0.00009 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 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0.00209 0.00178 -0.00326 -0.00356 0.00058 0.00045 0.00014 0.00002 0.00022 0.00007 0.00045 0.00006 -0.00008 0.00030 0.00031 0.00016 0.00054 -0.00013 -0.00007 -0.00032 -0.00026 0.00009 0.00015 0.00006 -0.00024 0.00010 -0.00019 -0.00006 -0.00035 -0.00001 -0.00006 -0.00007 -0.00012 0.00002 0.00002 0.00009 0.00008 -0.00011 0.00016 -0.00006 0.00022 0.00007 0.00009 0.00001 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00005 0.00000 -0.00002 -0.00076 -0.00045 -0.00061 -0.00030 0.00032 0.00020 0.00017 0.00006 0.00049 0.00035 0.00019 0.00005 0.00005 -0.00003 0.00017 0.00010 -0.00008 0.00004 0.00006 0.00019 -0.00004 0.00004 -0.00016 -0.00009 2.43313 2.49185 2.44752 2.44351 2.63081 2.50235 2.59702 1.96802 2.75845 2.78216 2.95243 2.87836 2.08892 2.08895 2.89551 2.09320 2.09324 2.68750 2.66209 2.76737 2.67777 2.67541 2.07067 2.66381 2.06803 2.68552 2.07056 2.06977 2.73443 2.71158 2.66906 2.62814 2.06229 2.64361 2.06516 2.69335 2.06547 2.01599 2.10039 2.17319 2.00961 2.12728 2.08752 2.06837 2.16557 2.05280 2.06481 1.82937 1.94494 1.94473 1.94306 1.94279 1.86086 1.83884 1.94802 1.94780 1.93651 1.93617 1.85829 1.93978 2.24884 2.09457 1.91140 2.11630 2.25548 2.24309 2.13471 1.90539 2.07624 2.10828 2.09867 2.06739 2.09644 2.11935 2.10921 2.08900 2.08498 2.10266 2.09402 2.08651 2.12212 2.10756 2.05350 2.13204 2.03881 2.11233 2.11559 2.04645 2.12114 2.07819 2.09417 2.11083 2.07967 2.08390 2.11962 2.08713 2.12086 2.07519 3.14109 -0.00001 0.00009 -3.14147 3.14156 -0.00021 -0.00048 3.14094 -3.13979 0.00157 -0.00303 3.13832 -3.14150 0.00002 -0.00017 3.14135 -0.00102 -2.10436 2.10178 -2.10474 2.07511 -0.00194 2.10226 -0.00107 -2.07812 0.00085 -3.14090 2.10581 -1.03594 -2.10371 1.03772 -3.14068 0.00089 -1.02980 2.11177 1.03208 -2.10953 -0.00031 3.14137 3.14143 -0.00008 -3.14137 0.00019 0.00004 -3.14158 3.14118 -0.00039 -0.00051 3.14111 0.00005 3.14159 -3.14143 0.00010 0.00001 -3.14159 -3.14156 0.00004 0.00000 3.14155 -3.14154 0.00002 -0.00003 -3.14158 3.14157 0.00001 -0.00053 3.14131 3.14123 -0.00011 -3.14131 0.00018 0.00011 -3.14158 -3.14133 0.00019 0.00003 3.14155 -0.00002 3.14152 -3.14151 0.00003 3.14158 0.00006 0.00006 -3.14146 -3.14158 0.00006 -0.00006 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000789 0.000130 0.009220 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.696927e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 7 7 8 8 6 13 18 32 19 22 10 11 24 25 13 26 27 12 14 13 15 16 28 17 29 17 30 31 19 20 21 23 33 22 34 23 35 1.2878 1.318 1.2952 1.2932 1.3918 1.324 1.3741 1.0411 1.4603 1.4724 1.5624 1.5229 1.1055 1.1055 1.5321 1.1077 1.1077 1.422 1.4086 1.4641 1.417 1.4156 1.0956 1.4095 1.0943 1.421 1.0956 1.0952 1.4464 1.4348 1.4122 1.3909 1.0915 1.399 1.0929 1.425 1.093 -DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 6 5 5 18 1 1 2 3 3 4 10 10 10 11 11 24 9 9 9 13 13 26 9 9 12 11 11 13 5 5 10 11 11 16 12 12 17 14 14 17 15 15 16 6 6 19 7 7 18 18 18 23 19 19 22 8 8 21 20 20 22 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 13 18 32 32 2 19 19 4 22 22 11 24 25 24 25 25 13 26 27 26 27 27 12 14 14 13 15 15 10 12 12 16 28 28 17 29 29 17 30 30 16 31 31 19 20 20 18 21 21 23 33 33 22 34 34 21 23 23 22 35 35 115.3699 120.2451 124.481 115.2739 121.9564 119.5142 118.5294 124.0798 117.6175 118.3027 104.8244 111.4491 111.4374 111.312 111.2994 106.6175 105.3427 111.6197 111.6053 110.9516 110.9291 106.4836 111.1328 128.8565 120.0107 109.5236 121.2487 129.2277 128.5172 122.3064 109.1764 118.9645 120.795 120.2406 118.4568 120.1155 121.4277 120.8458 119.69 119.4642 120.4736 119.9785 119.5479 121.6191 120.74 117.6409 122.1205 116.7759 121.1037 121.2028 117.2553 121.5419 118.9897 120.0308 120.9795 119.1179 119.3856 121.4965 119.5664 121.5026 118.931 -DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 13 6 6 5 5 32 32 1 1 2 2 3 3 4 4 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 9 9 14 14 9 9 12 12 11 11 15 15 11 11 13 13 11 11 28 28 12 12 29 29 14 14 30 30 6 6 20 20 6 6 19 19 7 7 18 18 18 18 33 33 19 19 34 34 8 8 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 13 13 18 18 18 18 19 19 19 19 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 18 32 10 12 19 20 19 20 18 21 18 21 21 23 21 23 13 26 27 13 26 27 13 26 27 12 14 12 14 12 14 5 12 5 12 5 12 13 15 13 15 16 28 16 28 5 10 5 10 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 7 21 7 21 23 33 23 33 22 34 22 34 22 35 22 35 8 23 8 23 20 35 20 179.9923 -0.0243 -0.0103 -180.0279 180.0094 0.0081 0.0245 180.0233 -180.0161 -0.0122 0.013 180.0169 -180.0279 -0.0249 -0.0178 179.9852 -0.0712 -120.5749 120.3973 -120.5966 118.8998 -0.1281 120.4327 -0.071 -119.0988 0.0564 -179.9563 120.6725 -59.3402 -120.539 59.4483 -179.9509 0.0648 -59.0093 121.0064 59.1371 -120.8471 -0.0169 179.991 179.9946 0.0024 -179.9887 0.0097 -0.0024 -180.0039 179.983 -0.0316 -0.0257 179.9597 -0.0012 179.9946 -179.9916 0.0042 0.0012 -179.9974 -179.9973 0.0041 -0.0001 179.9967 -179.9958 0.001 0.0001 -179.9968 179.9987 0.0018 0.0132 180.0093 180.0145 0.0105 -180.0025 -0.0015 -0.0037 -180.0028 -180.0129 -0.0087 -0.0091 179.995 -0.0041 179.9974 -180.0052 -0.0036 180.004 0.0009 -0.0002 -180.0033 -179.9973 0.0012 0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157203 0.000000 6.159030 7.028846 0.000000 4.774872 6.206938 2.164279 0.000000 5.520977 3.886519 6.892903 7.283469 0.000000 4.137105 2.579868 6.317849 6.338127 1.384851 0.000000 1.215846 1.236655 5.986508 5.005600 4.309110 2.924416 0.000000 4.986303 6.024574 1.220615 1.220237 6.453878 5.670530 4.916574 0.000000 7.817161 5.681010 10.607418 10.782981 3.737886 4.444858 6.703943 10.078395 0.000000 6.286092 4.166901 9.257665 9.301047 2.568345 2.982383 5.159692 8.651912 1.549062 0.000000 8.517253 6.473461 10.395775 10.872861 3.590403 4.680060 7.334902 10.032372 1.504124 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85892 0.98259 0.90920 1.03829 1.25957 1.05410 0.22545 0.35696 0.34839 1.13254 0.85901 0.97183 0.91918 0.99842 1.28518 1.08320 0.20573 0.40229 0.39301 1.13259 0.85894 0.98140 0.90446 1.37840 0.92295 1.05103 0.43365 0.16714 0.35805 1.13259 0.85894 0.98168 0.90593 1.08947 1.21159 1.05035 0.26330 0.33654 0.35518 1.15976 0.83017 0.88989 0.75596 0.88165 1.12273 0.90489 -0.04629 0.22464 0.28155 1.15916 0.83101 0.82939 0.76427 0.93057 1.00724 1.15136 0.10189 0.20974 0.44644 1.15946 0.83055 0.89788 0.55838 0.96543 1.02875 0.99781 0.03643 0.18785 0.29390 1.15948 0.83053 0.90016 0.55432 1.02038 0.98068 0.98926 0.16303 0.07780 0.29530 1.17422 0.81418 0.72163 0.65998 0.85823 0.89598 0.93659 0.12342 0.12776 0.24772 1.17422 0.81420 0.72108 0.64809 0.87618 0.88440 0.93269 0.13036 0.12121 0.24189 1.17438 0.81379 0.75982 0.39055 0.93940 0.90186 0.75439 -0.15343 -0.11217 0.20941 1.17433 0.81375 0.75625 0.44813 0.89921 0.93453 0.79017 -0.09446 -0.09626 0.22162 1.17440 0.81389 0.76935 0.37268 0.89685 0.90544 0.76596 -0.00722 0.14606 0.20156 1.17433 0.81404 0.75072 0.54060 0.94186 0.92869 0.77084 0.14128 0.10180 0.23619 1.17435 0.81400 0.75468 0.53404 0.94726 0.92971 0.75014 0.15891 0.08928 0.22055 1.17441 0.81413 0.75887 0.50795 0.94425 0.92255 0.74609 0.11738 -0.00230 0.23765 1.17438 0.81413 0.75575 0.51457 0.91557 0.94708 0.75822 -0.04824 0.15515 0.24235 1.17438 0.81397 0.77163 0.31530 0.85598 0.93892 0.78114 -0.03661 -0.09687 0.17372 1.17423 0.81396 0.75348 0.36575 0.93915 0.77911 0.90168 -0.13882 -0.03694 0.24554 1.17430 0.81408 0.75078 0.54355 0.96594 0.89404 0.78497 0.06752 0.04568 0.23301 1.17435 0.81397 0.75296 0.61729 0.95465 0.94413 0.72594 0.17383 0.17434 0.18929 1.17430 0.81398 0.76273 0.35678 0.81577 0.92271 0.86910 -0.09040 -0.27341 0.23349 1.17439 0.81398 0.75683 0.57156 0.91891 0.97060 0.72583 0.07582 0.14943 0.20930 0.51038 0.24544 0.51037 0.24544 0.50820 0.23776 0.50819 0.23774 0.51907 0.22860 0.51516 0.21843 0.51791 0.24750 0.51805 0.24461 0.46217 0.15161 0.50512 0.20309 0.49276 0.18045 0.50389 0.20755 9.2724 0.1971 0.0012 9.2745 -151.1882 -137.8609 -132.3640 0.0775 -0.0013 -0.0087 -10.7172 2.6101 8.1071 0.0775 -0.0013 -0.0087 400.6470 -48.2999 -0.1879 104.1205 58.4381 0.0110 -25.9300 10.2741 -0.0988 0.0987 -12290.7745 -2542.3245 -144.7651 -516.6583 -1.0462 -99.0086 -1.0393 -0.6524 -0.7681 -2467.6826 -1984.5110 -411.5042 -0.4810 -0.2608 11.9478 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 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278667 0.000000 6.277883 7.175400 0.000000 4.802235 6.318424 2.286335 0.000000 5.621222 3.894281 6.972366 7.380467 0.000000 4.229723 2.599001 6.381658 6.405633 1.391754 0.000000 1.287796 1.318023 6.062749 5.032937 4.335759 2.944007 0.000000 5.026407 6.105616 1.295246 1.293231 6.492051 5.683869 4.921082 0.000000 7.639896 5.370823 10.659800 10.754819 3.760016 4.363040 6.495411 10.040016 0.000000 6.123831 3.876671 9.242011 9.224575 2.574221 2.875002 4.951486 8.555454 1.562386 0.000000 8.447809 6.256322 10.551011 10.968196 3.613099 4.634506 7.216954 10.105060 1.522869 2.444935 0.000000 7.780574 5.742109 9.239090 9.808481 2.443087 3.678350 6.503891 8.873396 2.429547 2.442235 1.422003 0.000000 6.320683 4.284901 8.292052 8.614081 1.323997 2.295425 5.047799 7.776959 2.460682 1.532063 2.357400 1.464124 0.000000 9.855439 7.663763 11.681699 12.241591 4.861310 5.983101 8.620905 11.323290 2.644799 3.830615 1.408623 2.451534 3.687976 0.000000 8.676800 6.803779 9.177036 10.066525 3.067900 4.451809 7.389143 9.009179 3.774868 3.830783 2.473943 1.416968 2.602969 2.861610 0.000000 10.573051 8.481737 11.630829 12.447582 5.191636 6.478515 9.301658 11.427823 3.895845 4.820434 2.432988 2.805389 4.253860 1.415596 2.457097 0.000000 10.047583 8.110084 10.456880 11.439392 4.461588 5.835222 8.760131 10.355830 4.335225 4.821914 2.826352 2.428537 3.836675 2.466950 1.409494 1.420980 0.000000 3.701842 2.859671 5.037768 5.057682 2.398250 1.374078 2.543776 4.309811 5.734563 4.247139 5.922338 4.837554 3.564967 7.228742 5.364256 7.584787 6.773691 0.000000 2.375690 2.389206 4.791117 4.179268 3.735312 2.462544 1.460329 3.767971 6.664318 5.109597 7.085656 6.127146 4.757467 8.444123 6.767794 8.914810 8.174566 1.446405 0.000000 4.840396 4.289541 4.164160 4.808657 2.808665 2.441765 3.825285 3.774177 6.526206 5.174792 6.394977 5.115879 4.130193 7.567309 5.259294 7.659083 6.631347 1.434801 2.465021 0.000000 2.734516 3.644355 3.632978 2.767602 4.887437 3.748240 2.446387 2.475862 8.042547 6.496192 8.377150 7.326273 6.024660 9.705163 7.807692 10.069834 9.214802 2.489296 1.412158 2.842230 0.000000 4.133415 4.808472 2.369368 2.376166 5.054937 4.211480 3.733596 1.472430 8.568890 7.083191 8.663618 7.462406 6.324429 9.905952 7.690363 10.075484 9.064694 2.837408 2.422033 2.433352 1.398973 0.000000 5.018569 5.080600 2.773659 3.663422 4.199600 3.713106 4.287235 2.501522 7.906758 6.525989 7.780121 6.482881 5.520762 8.931640 6.523690 8.957135 7.858978 2.461951 2.827915 1.390938 2.463858 1.424957 0.000000 7.993718 5.734606 11.276659 11.293661 4.475445 4.980736 6.907528 10.622312 1.105478 2.219528 2.182873 3.186558 3.227301 2.999790 4.459131 4.307884 4.896640 6.337622 7.184330 7.182569 8.569914 9.155814 8.546933 0.000000 7.992816 5.733856 11.274519 11.291999 4.473837 4.979409 6.906567 10.620442 1.105489 2.219388 2.182723 3.185580 3.226038 3.000210 4.458174 4.307912 4.896105 6.336054 7.182966 7.180656 8.568410 9.154015 8.544940 1.772901 0.000000 5.672547 3.447432 9.179013 9.003357 2.935452 2.905127 4.566105 8.417674 2.223360 1.107694 3.215633 3.203120 2.188120 4.548492 4.532544 5.552282 5.546998 4.194817 4.877233 5.248709 6.266041 6.962185 6.538330 2.963555 2.374549 0.000000 5.674688 3.449798 9.180303 9.004795 2.935799 2.906241 4.568115 8.419026 2.223181 1.107699 3.214243 3.201838 2.187839 4.546770 4.530961 5.550318 5.545090 4.196091 4.878881 5.249660 6.267613 6.963527 6.539404 2.374498 2.964372 1.774902 0.000000 10.489254 8.245703 12.685308 13.150591 5.786192 6.808118 9.293716 12.276225 2.935176 4.369487 2.182864 3.450563 4.539935 1.095630 3.957195 2.183244 3.458619 8.104876 9.249011 8.545214 10.554636 10.840609 9.922422 3.038689 3.039773 5.017878 5.016276 0.000000 8.423548 6.753761 8.269652 9.319148 2.863055 4.228622 7.150219 8.202785 4.610236 4.344263 3.461962 2.182000 2.898001 3.955753 1.094255 3.457245 2.189177 4.894375 6.337065 4.531386 7.234966 6.954242 5.701453 5.316909 5.315731 4.966030 4.964621 5.051367 0.000000 11.666091 9.563729 12.606488 13.493371 6.277431 7.572667 10.395983 12.451055 4.809061 5.856190 3.426752 3.900974 5.348321 2.177318 3.443454 1.095625 2.179714 8.666208 10.005236 8.692816 11.147842 11.118291 9.967141 5.116767 5.117042 6.571165 6.569093 2.510066 4.357363 0.000000 10.817256 8.977665 10.643795 11.818746 5.196035 6.587648 9.531524 10.673749 5.429711 5.857460 3.921427 3.426749 4.760073 3.452566 2.174589 2.180277 1.095207 7.389239 8.822271 7.050910 9.759487 9.463832 8.175758 5.975533 5.974970 6.562416 6.560421 4.354055 2.527356 2.499998 0.000000 3.761617 1.762370 7.043393 6.756169 2.159041 1.041097 2.507459 6.204388 4.101812 2.539569 4.712913 4.034836 2.570766 6.114798 5.045545 6.815316 6.366766 2.047805 2.593171 3.352846 3.998620 4.752327 4.508231 4.627221 4.626506 2.376366 2.377631 6.812699 5.003877 7.906921 7.218249 0.000000 5.805013 4.942954 4.841924 5.788205 2.426494 2.645402 4.700266 4.669641 6.166649 4.983866 5.798696 4.435147 3.706729 6.858031 4.358229 6.801408 5.687737 2.164322 3.443731 1.091461 3.933370 3.436506 2.171258 6.861145 6.859118 5.198564 5.199149 7.884468 3.536239 7.800757 6.031027 3.675051 0.000000 2.379118 3.954488 3.985340 2.449060 5.861414 4.634251 2.641326 2.700724 8.804469 7.243287 9.261306 8.281069 6.929604 10.617341 8.836558 11.052983 10.245837 3.478083 2.175671 3.935165 1.092939 2.173863 3.457428 9.284009 9.282654 6.935636 6.937327 11.423843 8.299996 12.138318 10.820073 4.705047 5.026300 0.000000 6.075910 6.160150 2.424849 3.980650 4.862444 4.610373 5.378957 2.696013 8.620899 7.323825 8.329608 6.967403 6.179256 9.382078 6.791219 9.248304 8.045954 3.461332 3.920313 2.172100 3.439031 2.175286 1.092956 9.282504 9.280348 7.397099 7.398024 10.415423 5.856906 10.205202 8.219055 5.482405 2.533017 4.341307 0.000000 0.5490219 0.1083565 0.0905989 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= 239 239 240 240 240 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 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= 13203 NPrTT= 69154 LenC2= 10653 LenP2D= 33883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.27D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1096.58238304245 -1096.11541115923 0.466971883217 -1093.98044235784 2.134968801386 -1096.87065790866 -2.890215550812 -1097.06576586299 -0.195107954336 -1096.97679249079 0.088973372201 -1097.11122672521 -0.134434234415 -1097.13569721733 -0.024470492126 -1097.13607517001 -0.000377952681 -1097.13754939931 -0.001474229303 -1097.13770805797 -0.000158658659 -1097.13770951684 -0.000001458865 -1097.13790358801 -0.000194071175 -1097.13790102920 0.000002558810 -1097.13790436633 -0.000003337126 -1097.13790436832 -0.000000001990 -1097.13790451472 -0.000000146403 -1097.13790455195 -0.000000037230 -1097.13790455550 -0.000000003547 -1097.13790455571 -0.000000000213 -1097.13790455574 -0.000000000030 -1097.13790455574 0.000000000006 -1097.13790456 22 1.093545818632e+03 -6.074159782818e+03 2.127013790427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64804679e+00 7.75643536e-02 4.72766499e-04 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 8 8 8 7 7 7 7 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 -0.086774662 0.049111419 0.000012264 0.085125019 0.042710384 0.000057574 -0.001242156 -0.098824978 -0.000093245 -0.078143240 0.060165624 0.000050375 -0.012316197 -0.015439440 -0.000014128 0.015731381 0.005299669 0.000013257 0.001615272 -0.070591037 -0.000050749 0.062650808 0.033334776 0.000034564 0.003654597 0.009105752 -0.000006448 -0.006423327 0.008733195 0.000012454 -0.009815203 0.001964923 0.000007425 -0.005458121 0.019166858 0.000011538 0.015877083 -0.001223679 -0.000002791 0.008021076 -0.000932935 -0.000001772 -0.004012916 -0.014250794 -0.000008207 0.015146576 0.000503490 -0.000001310 -0.007549236 -0.011662782 -0.000005384 0.002060903 0.010809712 0.000009833 -0.007574086 -0.024156108 -0.000021778 0.023507806 0.006756986 0.000008769 -0.010361128 0.016044177 0.000012046 0.018967945 -0.004459190 0.000000252 -0.022253431 -0.011130576 -0.000013401 -0.000054120 0.000041497 -0.000297955 -0.000057675 0.000039875 0.000303951 -0.001503451 0.000341540 -0.000121947 -0.001499670 0.000338761 0.000117678 0.004611156 0.003299445 0.000001076 -0.002691439 -0.001260114 0.000000408 0.003062273 -0.002001704 -0.000000896 0.000896137 -0.004039170 -0.000001420 -0.008885396 -0.011031243 -0.000015605 -0.001330028 0.004426830 0.000003244 0.006396632 -0.004557116 -0.000002659 0.000620818 0.003365952 0.000002990 0.098824978 0.022669793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.16873191039 -1097.16873220632 -0.000000295929 -1097.16877969029 -0.000047483962 -1097.16877454351 0.000005146780 -1097.16878009083 -0.000005547328 -1097.16878024412 -0.000000153283 -1097.16878032223 -0.000000078117 -1097.16878034646 -0.000000024230 -1097.16878034772 -0.000000001256 -1097.16878034816 -0.000000000440 -1097.16878034821 -0.000000000050 -1097.16878034819 0.000000000015 -1097.16878035 12 1.092255122069e+03 -6.040937794932e+03 2.111297385255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813903 -18.812413 -18.799111 -18.798753 -14.224398 -14.210995 -14.093187 -14.061466 -10.009674 -9.998845 -9.984830 -9.977603 -9.960206 -9.955008 -9.945679 -9.940794 -9.939311 -9.937568 -9.933340 -9.932392 -9.930643 -9.929325 -9.929004 -1.119027 -1.107619 -0.975414 -0.960592 -0.952298 -0.857939 -0.828860 -0.802249 -0.773796 -0.757857 -0.735263 -0.705884 -0.681347 -0.673181 -0.652615 -0.634367 -0.596277 -0.584986 -0.561955 -0.556296 -0.538763 -0.518965 -0.503285 -0.492926 -0.482694 -0.480012 -0.474637 -0.468614 -0.452228 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15.952905 15.954153 15.953979 15.953650 15.956488 15.952051 15.956838 15.956254 15.954727 15.954764 15.956073 2.473220 2.488617 2.109674 2.689636 2.813144 1.720867 1.600035 1.733305 1.914534 1.546467 1.794979 1.666454 1.581344 2.053460 1.888875 1.666771 1.581209 1.494037 1.957368 1.463727 1.790424 1.856616 1.812036 1.874015 1.634424 1.794456 2.146097 1.705462 0.916759 2.297830 1.367154 1.520605 1.591740 1.843949 1.307429 1.530530 1.472202 1.420320 1.352840 1.116493 1.472441 1.056509 1.416945 1.166769 1.471924 1.426107 1.321599 2.235222 1.942762 1.835458 2.388411 2.311402 1.327207 2.382861 2.377754 1.174972 2.584296 1.676029 2.445410 2.359670 1.704943 1.748861 1.431031 1.983006 1.721356 2.921815 1.753066 1.987913 1.994423 1.990629 2.317602 1.618781 1.541310 1.417543 1.761140 1.331042 1.265236 1.785555 1.869148 1.490597 2.294916 1.631230 1.813256 1.673503 1.974442 2.007439 1.275254 1.268985 2.422099 1.962117 1.681250 1.266545 1.960075 1.612724 1.385337 1.578707 1.221264 2.635056 1.538151 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57.413649 57.413339 57.403877 57.403392 57.410122 57.413098 57.399057 57.390148 57.399443 57.390375 57.389532 57.383806 57.383683 80.066170 80.066917 80.088086 80.047392 105.850733 105.851365 105.838427 105.837269 1.092255122069D+03 PT3135.600S 2018-01-28T14:35:59.000+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 O O O O N N N N 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 -0.166063 -0.250392 -0.188611 -0.185560 -0.004944 -0.431085 0.043554 0.029069 -0.559714 -0.544322 0.321997 0.152725 -0.038968 -0.400356 -0.372915 -0.220970 -0.228951 0.308441 0.202855 -0.273871 -0.520760 0.414966 -0.366641 0.244180 0.244189 0.254044 0.254069 0.252328 0.266419 0.234585 0.237342 0.386219 0.291794 0.326790 0.288559 0.00000 -14.21100 -14.09319 -14.06147 -10.00967 -9.99884 -9.98483 -9.97760 -9.96021 -9.95501 -9.94568 -9.94079 -9.93931 -9.93757 -9.93334 -9.93239 -9.93064 -9.92933 -9.92900 -1.11903 -1.10762 -0.97541 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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-0.14444 -0.07011 0.24124 1.17432 0.81409 0.75118 0.55565 0.95834 0.89743 0.77856 0.07403 0.05014 0.23620 1.17436 0.81397 0.75581 0.61393 0.95219 0.94426 0.72496 0.16400 0.16824 0.18657 1.17433 0.81401 0.76365 0.36258 0.80398 0.92523 0.86324 -0.10945 -0.27496 0.23100 1.17441 0.81400 0.75767 0.57632 0.91326 0.97019 0.72293 0.08737 0.14378 0.20939 0.51012 0.24403 0.51011 0.24399 0.50733 0.23456 0.50732 0.23454 0.51510 0.23722 0.51292 0.22182 0.51514 0.25153 0.51500 0.24931 0.46484 0.15029 0.50700 0.19634 0.49624 0.16788 0.50515 0.20248 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 O O O N N N N 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 -0.189873 -0.275083 -0.213195 -0.207943 -0.027212 -0.423666 0.022442 0.015270 -0.558020 -0.547426 0.304858 0.156409 -0.009406 -0.386373 -0.362352 -0.218168 -0.224625 0.294418 0.261334 -0.289950 -0.498293 0.446384 -0.369305 0.245854 0.245906 0.258109 0.258141 0.247683 0.265258 0.233339 0.235694 0.384867 0.296662 0.335883 0.292375 0.00000 4.03468592e+00 -1.40017562e-01 9.39509142e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.2551 -0.3559 0.0024 10.2613 -152.6660 -139.3346 -133.1105 -0.5213 0.0006 -0.0104 -10.9623 2.3691 8.5931 -0.5213 0.0006 -0.0104 452.1582 -59.4680 -0.1851 105.7944 59.3247 0.0239 -25.6640 9.8782 -0.0936 0.0945 -12682.6218 -2508.5299 -145.8912 -567.7209 -0.9273 -65.3805 -1.0439 -0.6934 -0.7695 -2487.1701 -2045.5435 -408.9776 -0.5955 -0.2469 18.9312 0 -1097.1687803 3.742E-9 2.168E-4 -8.1501863,1.7613952,6.3887911,-0.3875661,0.0004433,-0.007765 C01 [X(C15H12N4O4)] 4.0346859 -0.1400176 0.0009395 @ 0.000430331 -0.000015902 0.000017805 0.000715536 0.000326367 0.000031519 0.000065236 0.000148706 0.000010066 0.000261289 -0.000158060 0.000006209 0.000217362 0.000203083 0.000015279 -0.000046613 -0.000362710 0.000004686 -0.001343356 -0.000343824 -0.000053933 -0.000488436 -0.000110357 -0.000022631 0.000057270 0.000216053 0.000001261 0.000065082 0.000046498 0.000003391 -0.000019841 -0.000073429 -0.000010302 0.000150336 -0.000186959 -0.000002791 0.000096451 -0.000124606 0.000005212 0.000012334 0.000110990 0.000000152 -0.000121560 0.000056797 -0.000000858 0.000067429 -0.000075757 0.000000346 0.000059167 -0.000085266 0.000001995 -0.000159924 -0.000197097 -0.000001455 0.000014026 0.000828391 0.000016708 -0.000046964 -0.000160147 -0.000002639 0.000219800 -0.000439963 0.000002426 -0.000349920 0.000166402 0.000001964 0.000374719 0.000039779 0.000001908 -0.000042972 0.000020315 -0.000050678 -0.000038676 0.000020865 0.000049657 0.000004987 0.000023071 0.000019258 -0.000001148 0.000033385 -0.000015903 0.000078495 0.000063489 0.000001918 -0.000046807 -0.000059433 -0.000001947 0.000051843 -0.000009763 -0.000000646 -0.000005693 -0.000054263 -0.000001150 -0.000156805 0.000150260 -0.000025578 -0.000082801 0.000058340 -0.000001695 0.000068111 -0.000031989 -0.000001073 -0.000058289 -0.000023266 0.000001518 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000247258 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1848999999998 0 1 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10720.inp" -scrdir="/scratch/" chk=000247258-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 000247258 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 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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| 0.001324 0.000216 0.006705 0.002012 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.768305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.2165393088 254 600 254 81 81 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 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278666 0.000000 6.277883 7.175400 0.000000 4.802235 6.318424 2.286336 0.000000 5.621221 3.894281 6.972366 7.380467 0.000000 4.229723 2.599001 6.381657 6.405633 1.391753 0.000000 1.287796 1.318023 6.062749 5.032937 4.335760 2.944007 0.000000 5.026406 6.105616 1.295247 1.293231 6.492051 5.683869 4.921082 0.000000 7.639897 5.370824 10.659800 10.754819 3.760016 4.363040 6.495411 10.040016 0.000000 6.123831 3.876671 9.242011 9.224575 2.574221 2.875003 4.951486 8.555455 1.562386 0.000000 8.447809 6.256322 10.551011 10.968196 3.613099 4.634506 7.216954 10.105060 1.522869 2.444935 0.000000 7.780573 5.742109 9.239089 9.808481 2.443087 3.678349 6.503891 8.873395 2.429547 2.442235 1.422003 0.000000 6.320683 4.284902 8.292052 8.614082 1.323997 2.295426 5.047799 7.776960 2.460682 1.532063 2.357400 1.464124 0.000000 9.855439 7.663763 11.681698 12.241590 4.861309 5.983101 8.620905 11.323289 2.644798 3.830615 1.408623 2.451534 3.687975 0.000000 8.676800 6.803779 9.177035 10.066526 3.067901 4.451809 7.389143 9.009180 3.774867 3.830783 2.473943 1.416968 2.602969 2.861610 0.000000 10.573051 8.481737 11.630829 12.447582 5.191636 6.478515 9.301659 11.427823 3.895844 4.820434 2.432987 2.805389 4.253859 1.415596 2.457097 0.000000 10.047582 8.110084 10.456879 11.439391 4.461587 5.835221 8.760131 10.355829 4.335224 4.821913 2.826352 2.428537 3.836674 2.466949 1.409493 1.420980 0.000000 3.701841 2.859671 5.037769 5.057683 2.398250 1.374078 2.543776 4.309812 5.734563 4.247139 5.922337 4.837554 3.564967 7.228741 5.364256 7.584786 6.773690 0.000000 2.375690 2.389206 4.791117 4.179268 3.735312 2.462544 1.460330 3.767971 6.664318 5.109597 7.085656 6.127145 4.757467 8.444122 6.767794 8.914809 8.174565 1.446405 0.000000 4.840396 4.289540 4.164160 4.808658 2.808665 2.441764 3.825285 3.774177 6.526205 5.174792 6.394976 5.115878 4.130193 7.567308 5.259294 7.659083 6.631346 1.434801 2.465021 0.000000 2.734515 3.644355 3.632979 2.767602 4.887436 3.748240 2.446387 2.475862 8.042546 6.496192 8.377150 7.326272 6.024660 9.705162 7.807692 10.069834 9.214801 2.489296 1.412157 2.842230 0.000000 4.133415 4.808472 2.369368 2.376167 5.054937 4.211480 3.733596 1.472430 8.568890 7.083191 8.663617 7.462405 6.324429 9.905951 7.690363 10.075484 9.064693 2.837409 2.422033 2.433352 1.398973 0.000000 5.018569 5.080600 2.773658 3.663422 4.199600 3.713106 4.287235 2.501521 7.906759 6.525989 7.780121 6.482881 5.520763 8.931640 6.523690 8.957135 7.858978 2.461952 2.827915 1.390939 2.463858 1.424956 0.000000 7.993718 5.734606 11.276659 11.293661 4.475445 4.980736 6.907528 10.622312 1.105478 2.219528 2.182874 3.186558 3.227300 2.999791 4.459131 4.307884 4.896640 6.337621 7.184330 7.182568 8.569914 9.155814 8.546933 0.000000 7.992816 5.733857 11.274519 11.292000 4.473837 4.979409 6.906568 10.620442 1.105488 2.219388 2.182723 3.185580 3.226038 3.000209 4.458174 4.307911 4.896104 6.336054 7.182966 7.180655 8.568410 9.154015 8.544940 1.772901 0.000000 5.672547 3.447432 9.179012 9.003357 2.935452 2.905127 4.566106 8.417674 2.223360 1.107694 3.215633 3.203120 2.188120 4.548492 4.532544 5.552282 5.546997 4.194816 4.877233 5.248709 6.266041 6.962185 6.538331 2.963555 2.374549 0.000000 5.674687 3.449799 9.180303 9.004796 2.935799 2.906242 4.568116 8.419026 2.223182 1.107699 3.214244 3.201838 2.187839 4.546770 4.530961 5.550318 5.545090 4.196091 4.878881 5.249660 6.267613 6.963527 6.539405 2.374498 2.964373 1.774902 0.000000 10.489254 8.245703 12.685308 13.150591 5.786192 6.808118 9.293717 12.276225 2.935176 4.369488 2.182864 3.450563 4.539935 1.095631 3.957195 2.183243 3.458619 8.104876 9.249012 8.545214 10.554636 10.840609 9.922422 3.038690 3.039772 5.017878 5.016277 0.000000 8.423548 6.753761 8.269652 9.319148 2.863055 4.228622 7.150219 8.202785 4.610236 4.344262 3.461961 2.182000 2.898001 3.955752 1.094254 3.457244 2.189176 4.894375 6.337064 4.531386 7.234966 6.954242 5.701453 5.316908 5.315731 4.966030 4.964621 5.051366 0.000000 11.666091 9.563729 12.606488 13.493372 6.277431 7.572668 10.395984 12.451055 4.809061 5.856190 3.426752 3.900975 5.348321 2.177318 3.443454 1.095626 2.179715 8.666208 10.005236 8.692816 11.147842 11.118291 9.967142 5.116768 5.117042 6.571165 6.569093 2.510066 4.357363 0.000000 10.817256 8.977665 10.643795 11.818747 5.196035 6.587648 9.531525 10.673749 5.429711 5.857460 3.921427 3.426749 4.760073 3.452566 2.174589 2.180277 1.095207 7.389239 8.822271 7.050909 9.759487 9.463832 8.175758 5.975533 5.974970 6.562416 6.560421 4.354055 2.527356 2.499998 0.000000 3.761617 1.762370 7.043393 6.756169 2.159041 1.041097 2.507459 6.204388 4.101813 2.539570 4.712913 4.034836 2.570767 6.114798 5.045545 6.815316 6.366765 2.047804 2.593170 3.352845 3.998619 4.752327 4.508231 4.627221 4.626507 2.376367 2.377631 6.812700 5.003877 7.906922 7.218249 0.000000 5.805013 4.942954 4.841924 5.788206 2.426494 2.645401 4.700266 4.669641 6.166649 4.983865 5.798696 4.435147 3.706729 6.858030 4.358229 6.801408 5.687737 2.164322 3.443730 1.091461 3.933370 3.436505 2.171258 6.861145 6.859118 5.198564 5.199149 7.884468 3.536239 7.800757 6.031027 3.675050 0.000000 2.379117 3.954487 3.985341 2.449060 5.861414 4.634251 2.641325 2.700724 8.804469 7.243287 9.261306 8.281069 6.929604 10.617341 8.836558 11.052983 10.245837 3.478084 2.175671 3.935166 1.092940 2.173864 3.457428 9.284009 9.282654 6.935636 6.937327 11.423843 8.299996 12.138318 10.820073 4.705046 5.026300 0.000000 6.075910 6.160150 2.424849 3.980650 4.862444 4.610373 5.378957 2.696013 8.620899 7.323825 8.329608 6.967403 6.179256 9.382078 6.791219 9.248304 8.045953 3.461332 3.920312 2.172101 3.439030 2.175285 1.092955 9.282504 9.280348 7.397099 7.398024 10.415423 5.856906 10.205202 8.219055 5.482404 2.533017 4.341308 0.000000 C15H12N4O4 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 0 300.1848999999998 AuxInfo=1/0/N:16,17,14,15,9,23,10,20,21,11,22,12,13,18,19,5,6,8,7,3,4,1,2/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.1,21.1,22.1,23.1/rA:35O1O1O1O1N2NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s11;s5s10s12;s11;s12;s14;s15s16;s6;s7s18;s18;s19;s8s21;s20s22;s9;s9;s10;s10;s14;s15;s16;s17;s6;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5490220 0.1083565 0.0905989 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= 13203 NPrTT= 69154 LenC2= 10653 LenP2D= 33883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.27D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1096.58098592035 -1096.69232684213 -0.111340921781 -1090.88253674258 5.809790099554 -1096.67218109863 -5.789644356050 -1096.87272267264 -0.200541574014 -1097.02233121227 -0.149608539630 -1096.72255413255 0.299777079720 -1097.14559840824 -0.423044275693 -1097.15953216605 -0.013933757802 -1097.16350588699 -0.003973720949 -1097.16835985197 -0.004853964973 -1097.16859159461 -0.000231742644 -1097.16869341997 -0.000101825354 -1097.16870272166 -0.000009301695 -1097.16870812141 -0.000005399744 -1097.16877162964 -0.000063508238 -1097.16876613381 0.000005495837 -1097.16877206708 -0.000005933272 -1097.16877251605 -0.000000448974 -1097.16877259587 -0.000000079821 -1097.16877261689 -0.000000021019 -1097.16877263431 -0.000000017413 -1097.16877263527 -0.000000000967 -1097.16877263546 -0.000000000183 -1097.16877263550 -0.000000000049 -1097.16877264 25 1.092255175018e+03 -6.040937950530e+03 2.111297463567e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711476. 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= 32385 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= 1.40D-14 1.00D-09 XBig12= 2.78D+03 4.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.47D+03 1.03D+01. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 3.82D+00 1.64D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 3.95D-03 4.72D-03. 94 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.02D-06 8.22D-05. 26 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 1.17D-10 1.69D-06. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.67D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 542 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 519.853 3.945 257.073 -0.001 0.000 83.252 1127.597 25.929 663.573 -0.027 -0.052 130.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3111.500S 2018-01-28T14:49:12.000+01:00 -18.81390 -18.81241 -18.79911 -18.79875 -14.22440 -14.21100 -14.09319 -14.06146 -10.00968 -9.99885 -9.98483 -9.97760 -9.96021 -9.95501 -9.94568 -9.94079 -9.93931 -9.93757 -9.93334 -9.93239 -9.93064 -9.92932 -9.92900 -1.11903 -1.10762 -0.97541 -0.96059 -0.95230 -0.85794 -0.82886 -0.80225 -0.77380 -0.75786 -0.73526 -0.70588 -0.68135 -0.67318 -0.65262 -0.63437 -0.59628 -0.58499 -0.56196 -0.55630 -0.53876 -0.51896 -0.50329 -0.49293 -0.48269 -0.48001 -0.47464 -0.46861 -0.45223 -0.44660 -0.44504 -0.43328 -0.42698 -0.42447 -0.41313 -0.41180 -0.40517 -0.39834 -0.37812 -0.36785 -0.36071 -0.35824 -0.35490 -0.33938 -0.33325 -0.31985 -0.29780 -0.28413 -0.28310 -0.27827 -0.26588 -0.26376 -0.25813 -0.25691 -0.24721 -0.24554 -0.23796 -0.21130 -0.15188 -0.13835 -0.09837 -0.06608 -0.05967 -0.04342 -0.01341 0.03151 0.04324 0.06120 0.06823 0.07254 0.07566 0.07745 0.08362 0.10190 0.11073 0.11366 0.11777 0.12829 0.13294 0.13672 0.13940 0.14062 0.14612 0.15620 0.16127 0.16159 0.17339 0.18930 0.19316 0.19935 0.21100 0.21483 0.22633 0.22918 0.23452 0.23707 0.24129 0.24667 0.25836 0.26536 0.27732 0.27770 0.28875 0.28915 0.29614 0.29857 0.30256 0.30646 0.31069 0.31561 0.31788 0.33260 0.33775 0.34321 0.34701 0.35246 0.35464 0.36048 0.36519 0.36947 0.37599 0.37638 0.38234 0.38635 0.39791 0.40315 0.40444 0.41698 0.41888 0.43564 0.43805 0.44199 0.44652 0.46540 0.47391 0.47922 0.48691 0.49237 0.49689 0.51492 0.53002 0.53320 0.54661 0.54924 0.55525 0.57240 0.58706 0.59241 0.59807 0.60034 0.60850 0.61317 0.62085 0.63992 0.64413 0.65581 0.66986 0.67075 0.68130 0.68390 0.68811 0.71439 0.72179 0.73261 0.74029 0.77275 0.79804 0.81479 0.83459 0.86461 0.88183 0.89632 0.90199 0.91598 0.92581 0.93609 0.94942 0.96011 0.96904 0.97456 0.99163 1.01758 1.02443 1.05588 1.07011 1.08783 1.09784 1.10797 1.11508 1.14623 1.14866 1.16068 1.19798 1.23121 1.26939 1.27078 1.32837 1.33967 1.37711 1.40869 1.43850 1.44238 1.51000 1.53398 1.56672 1.60583 1.74182 1.77637 22.21276 22.28247 22.48968 22.52551 22.54589 22.55675 22.56482 22.59511 22.61532 22.64645 22.66873 22.67732 22.68839 22.72998 22.77031 31.32584 31.35434 31.47164 31.53381 41.44645 41.45000 41.54133 41.56657 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 O O O N N N N 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 -0.189876 -0.275085 -0.213194 -0.207944 -0.027211 -0.423659 0.022450 0.015266 -0.558024 -0.547445 0.304869 0.156429 -0.009396 -0.386373 -0.362362 -0.218163 -0.224637 0.294395 0.261324 -0.289935 -0.498288 0.446387 -0.369286 0.245850 0.245902 0.258110 0.258142 0.247687 0.265255 0.233338 0.235696 0.384868 0.296657 0.335881 0.292370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N N C C C C C C C C C C C C C C C -0.189876 -0.275085 -0.213194 -0.207944 -0.027211 -0.038791 0.022450 0.015266 -0.066271 -0.031194 0.304869 0.156429 -0.009396 -0.138686 -0.097106 0.015176 0.011059 0.294395 0.261324 0.006722 -0.162407 0.446387 -0.076917 0.00000 -4.03229345e+00 -1.96709240e-01 -5.97908587e-04 5.19852939e+02 3.94477733e+00 2.57072600e+02 -1.05398467e-03 5.21428065e-05 8.32524554e+01 -7.9898 -7.0331 -1.7481 -0.0010 -0.0007 0.0007 22.8641 33.6628 40.2093 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 22.8306 33.6302 40.1970 59.1335 73.7537 83.4550 97.4908 145.7937 149.4954 153.1011 164.4748 198.4792 206.1129 293.8574 305.4504 352.6474 359.7111 376.9025 396.0755 427.2221 445.1106 467.7245 476.3583 501.8344 514.2297 546.5540 550.1739 593.5582 605.1274 633.1208 650.2122 670.0420 686.4526 705.0430 708.1537 722.8292 750.9110 756.1625 772.7185 817.1786 822.4042 833.0767 856.0234 861.2569 887.0436 888.8809 957.9706 963.5295 994.0274 997.5128 1007.9571 1010.2890 1014.3883 1021.6251 1048.2277 1073.2250 1098.4459 1100.5390 1137.3178 1154.9441 1164.9350 1168.9797 1187.9960 1211.3324 1216.9026 1223.9449 1233.5584 1279.0801 1299.7998 1307.5792 1310.5178 1341.3060 1359.2918 1387.4958 1400.1950 1438.7690 1448.9095 1457.0182 1461.1231 1472.2599 1480.6253 1517.4942 1565.3632 1584.3723 1592.6185 1616.3877 1622.5332 2982.1963 3003.9348 3027.8769 3055.1974 3130.2827 3142.5749 3156.4801 3170.9245 3180.6118 3189.0891 3200.1475 3220.7458 4.5782 6.9017 6.7812 11.4304 5.1916 5.7994 2.3452 7.4018 9.3082 5.4660 5.3876 8.4778 3.6023 6.7856 8.7343 4.9154 8.9943 8.2946 7.8409 3.0107 3.8387 3.9200 5.3898 9.0703 3.6206 6.4320 2.7705 5.7122 6.4480 7.3585 7.9137 8.6682 7.0098 7.2739 2.1795 4.9106 8.6958 7.5364 1.3651 1.3007 4.9822 1.3951 5.4586 1.4096 1.4022 7.0163 1.4109 1.4044 3.2179 1.3382 1.9794 1.3156 4.4254 2.3396 2.2403 4.3396 2.1579 3.6130 1.3399 1.1610 7.5091 1.2055 1.8914 5.1550 1.1028 1.4871 1.7886 1.5163 2.0759 2.1837 2.2510 4.2380 7.1253 4.8662 5.2103 1.1727 5.6400 2.3973 1.5220 1.6272 3.0470 3.7211 8.3188 5.2322 7.0947 7.2987 7.2838 1.0595 1.0616 1.1019 1.1022 1.0863 1.0901 1.0949 1.1000 1.0891 1.0920 1.0965 1.0792 0.0014 0.0046 0.0065 0.0235 0.0166 0.0238 0.0131 0.0927 0.1226 0.0755 0.0859 0.1968 0.0902 0.3452 0.4801 0.3602 0.6857 0.6942 0.7247 0.3238 0.4481 0.5053 0.7206 1.3458 0.5641 1.1320 0.4941 1.1857 1.3911 1.7379 1.9713 2.2929 1.9462 2.1303 0.6440 1.5117 2.8889 2.5389 0.4802 0.5118 1.9854 0.5705 2.3567 0.6160 0.6501 3.2662 0.7629 0.7682 1.8733 0.7845 1.1849 0.7912 2.6829 1.4387 1.4503 2.9450 1.5340 2.5783 1.0211 0.9124 6.0040 0.9706 1.5728 4.4566 0.9622 1.3125 1.6035 1.4616 2.0664 2.1998 2.2778 4.4922 7.7567 5.5195 6.0185 1.4302 6.9761 2.9984 1.9144 2.0781 3.9356 5.0486 12.0099 7.7383 10.6025 11.2354 11.2979 5.5519 5.6440 5.9521 6.0617 6.2713 6.3431 6.4273 6.5165 6.4917 6.5433 6.6158 6.5955 0.4575 0.8369 0.3120 0.0814 0.4296 0.1247 4.0918 0.4449 2.0661 1.1286 5.1378 3.7777 4.3811 0.2694 1.1690 0.8160 3.9070 4.2704 1.9111 5.0785 1.1695 4.7012 21.9302 1.3035 12.4869 2.6013 0.5161 4.7269 1.2181 14.4428 15.3687 12.6657 0.9158 6.1490 6.3732 1.6266 14.0406 0.1902 83.0521 78.1440 0.1755 22.3889 13.1328 21.0370 0.0003 4.0893 1.2403 24.5637 6.1075 0.0041 2.4182 0.0209 7.3754 0.6217 8.6827 69.8657 31.5639 37.6799 48.6987 0.0005 338.6296 33.8288 3.6483 608.9258 0.2133 32.0208 141.5952 1.6767 82.6144 15.7081 59.1111 254.4069 60.8107 20.4170 31.1486 5.3056 2.9299 28.1378 5.2957 1.5680 68.1437 81.8477 60.1883 220.5487 1.7370 42.5114 519.2380 6.3917 24.7352 1.5668 17.7005 2.8628 9.9881 24.9116 28.7631 3.5235 21.2526 0.1410 61.7784 8 8 8 8 7 7 7 7 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 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 0.00 -0.29 0.00 0.00 -0.15 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 0.19 0.00 0.00 0.06 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 0.08 -0.13 -0.40 -0.08 0.13 -0.40 -0.08 0.06 -0.15 0.08 -0.06 -0.15 0.00 0.00 -0.22 0.00 0.00 0.31 0.00 0.00 0.08 0.00 0.00 0.34 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.20 0.00 0.00 -0.21 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.16 -0.07 0.00 0.05 0.07 0.00 0.05 0.07 0.00 -0.14 -0.07 0.00 -0.14 0.00 0.00 0.31 0.00 0.00 -0.12 0.00 0.00 0.35 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.33 0.00 0.00 0.15 0.00 0.00 -0.20 -0.14 -0.01 0.00 -0.13 -0.12 0.00 0.17 0.11 0.00 0.05 0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 -0.10 -0.06 0.00 0.10 0.10 0.00 0.13 0.04 0.00 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