Gaussian 09 GINC-KIMIK2077 CBGUSER 000149346 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6753.inp" -scrdir="/scratch/" chk=000149346.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149346 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 16 16 16 16 14 12 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 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 12.0000000 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 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 15 16 16 17 17 18 18 20 21 22 22 22 12 19 20 22 5 5 19 7 8 11 13 14 12 16 10 11 18 13 17 23 15 24 15 25 26 19 27 20 28 21 29 21 30 31 32 33 1.3624 1.3571 1.3609 1.4268 1.2664 1.2665 1.3962 1.417 1.4219 1.4095 1.4041 1.4053 1.3915 1.4246 1.4138 1.4036 1.4046 1.4066 1.4046 1.089 1.3918 1.0902 1.3982 1.0892 1.0837 1.3748 1.0814 1.395 1.0887 1.3949 1.0883 1.3912 1.0847 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 20 3 3 4 7 7 8 6 6 13 6 6 12 10 10 11 9 9 13 6 6 9 1 1 8 7 7 10 7 7 15 12 12 14 8 8 19 10 10 20 9 9 21 1 1 5 2 2 17 18 18 20 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 22 4 19 19 8 11 11 13 14 14 12 16 16 11 18 18 13 17 17 9 23 23 8 15 15 10 24 24 15 25 25 14 26 26 19 27 27 20 28 28 21 29 29 5 16 16 17 21 21 20 30 30 31 32 33 32 33 33 106.9292 117.0826 120.1433 119.9275 119.9292 118.8135 120.0981 121.0884 118.635 119.9819 121.3831 118.3516 136.3444 105.304 119.4061 119.2946 121.2993 119.5503 119.1854 121.2643 120.7774 119.8941 119.3285 110.501 125.1989 124.3001 121.5331 119.2608 119.2061 121.9157 120.023 118.0613 116.6372 121.8667 121.4961 106.6122 127.2757 126.1121 120.7818 120.1767 119.0415 120.7421 120.4634 118.7946 115.494 110.6535 133.8524 119.9864 120.005 120.0086 119.9875 116.1096 123.9029 111.5644 111.5563 107.1708 112.2744 106.9565 106.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 22 22 20 20 20 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 13 13 6 6 16 16 6 6 12 12 11 11 18 18 10 10 18 18 10 10 11 11 9 9 17 17 9 9 13 13 1 1 8 8 7 7 25 25 8 8 27 27 10 10 28 28 9 9 29 29 2 2 17 17 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 19 19 20 20 22 22 22 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 15 5 16 17 21 31 32 33 1 16 1 16 13 14 13 14 12 16 12 16 9 23 9 23 10 24 10 24 15 25 15 25 1 15 1 15 19 27 19 27 13 17 13 17 6 23 6 23 21 29 21 29 7 24 7 24 20 28 20 28 14 26 14 26 12 26 12 26 1 5 1 5 2 21 2 21 20 30 20 30 18 30 18 30 -0.0048 -179.9856 179.9334 0.0108 -179.9666 0.0085 63.2235 -63.2427 179.9891 -179.9144 -0.0148 0.076 179.9755 -179.9771 0.0135 0.0047 179.9953 0.0017 -179.9996 -179.9799 0.0188 -0.0143 -179.9879 179.9671 -0.0065 0.0 179.9939 -179.9904 0.0035 -0.0095 179.9939 179.9808 -0.0158 179.9964 -0.0226 -0.0026 179.9783 -179.9899 0.0261 0.0089 -179.9751 -0.0139 -179.9907 179.9766 -0.0002 0.0188 179.9926 -179.9715 0.0023 0.0094 -179.999 179.9998 -0.0086 0.0047 -179.9893 179.9809 -0.013 0.0004 179.9835 -179.976 0.0071 -179.9954 -0.0159 0.0265 -179.994 -0.0098 -179.9894 179.9869 0.0073 -0.0124 -179.9155 179.9718 0.0687 179.9653 -0.0098 -0.018 -179.9931 -0.0189 179.9991 179.9894 0.0074 -179.9561 0.0244 0.019 179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 198 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 9808 LenP2D= 32000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.42D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01337 0.01742 0.01881 0.01891 0.01926 0.01964 0.01980 0.01991 0.01996 0.01999 0.02007 0.02014 0.02019 0.02057 0.02066 0.02089 0.02090 0.02092 0.02106 0.02144 0.02160 0.02168 0.02170 0.02177 0.02189 0.02208 0.02303 0.09785 0.09986 0.10727 0.13544 0.14658 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16059 0.16172 0.21604 0.22308 0.22629 0.22925 0.23611 0.23800 0.23961 0.24219 0.24642 0.24693 0.24984 0.25000 0.25000 0.25039 0.27266 0.28920 0.33952 0.34208 0.34290 0.34797 0.34906 0.34918 0.34977 0.34996 0.35377 0.35567 0.35838 0.37053 0.37592 0.39231 0.40028 0.40277 0.41047 0.41807 0.42179 0.43724 0.44147 0.44395 0.44532 0.44813 0.45055 0.45423 0.45767 0.46087 0.46466 0.46672 0.47728 0.50154 0.51993 0.55807 0.74740 0.76736 RFO step: Lambda=-6.17967945D-08. 1 2 0.00007385 0.00000001 0.00000029 0.00000029 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 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 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 2.65763 2.65876 2.64754 2.77106 2.46051 2.44428 2.70758 2.76609 2.73524 2.65938 2.66969 2.74233 2.67848 2.71709 2.75717 2.68510 2.71216 2.68784 2.70442 2.07237 2.68040 2.07278 2.63147 2.07064 2.06429 2.62727 2.05367 2.64127 2.06848 2.63145 2.07147 2.72150 2.06694 2.09199 2.09199 2.07793 1.82614 2.06627 2.18328 2.02366 2.07625 2.03685 2.08399 2.16234 2.07922 2.09917 2.10480 2.08291 2.34298 1.85730 2.08694 2.06522 2.13102 2.07095 2.08242 2.12982 2.11942 2.09073 2.07304 1.93116 2.17210 2.17992 2.12585 2.07945 2.07788 2.13902 2.05869 2.08547 2.02851 2.11365 2.14103 1.85356 2.25237 2.17726 2.10545 2.10178 2.07596 2.11992 2.07424 2.08903 2.05556 1.95661 2.27101 2.02490 2.15668 2.10160 2.09176 2.08916 2.10227 1.94530 1.94531 1.83022 1.91683 1.91210 1.91210 0.00001 -3.14159 -3.14159 -0.00002 -3.14150 0.00009 1.07415 -1.07431 3.14151 3.14158 0.00001 0.00003 -3.14154 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 3.14158 0.00000 -0.00002 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00002 3.14159 -3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00002 0.00000 -0.00001 0.00006 0.00005 -0.00006 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00005 0.00005 0.00000 0.00000 0.00005 -0.00002 0.00005 0.00004 0.00003 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00007 0.00000 -0.00005 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-0.00011 0.00003 -0.00003 -0.00003 0.00003 -0.00006 -0.00021 0.00016 -0.00019 0.00003 0.00003 0.00007 -0.00010 -0.00001 0.00004 -0.00002 -0.00009 0.00007 0.00002 0.00000 0.00001 -0.00001 0.00005 0.00001 -0.00006 -0.00006 -0.00002 0.00008 -0.00001 -0.00005 0.00006 -0.00004 -0.00001 0.00005 -0.00001 0.00014 -0.00013 -0.00001 0.00004 -0.00003 -0.00005 -0.00014 0.00019 -0.00003 0.00005 -0.00003 -0.00004 0.00012 -0.00009 -0.00013 0.00009 0.00004 -0.00008 0.00006 0.00001 0.00003 -0.00024 0.00021 -0.00006 -0.00006 -0.00015 0.00023 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00011 -0.00009 0.00001 0.00004 0.00001 -0.00003 -0.00005 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -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 2.65770 2.65875 2.64753 2.77126 2.46058 2.44418 2.70761 2.76604 2.73534 2.65939 2.66972 2.74232 2.67855 2.71708 2.75714 2.68515 2.71217 2.68786 2.70447 2.07235 2.68041 2.07277 2.63150 2.07064 2.06429 2.62727 2.05367 2.64131 2.06848 2.63154 2.07146 2.72139 2.06697 2.09196 2.09196 2.07796 1.82608 2.06606 2.18344 2.02347 2.07627 2.03688 2.08406 2.16224 2.07921 2.09920 2.10477 2.08282 2.34305 1.85732 2.08694 2.06523 2.13102 2.07100 2.08243 2.12976 2.11935 2.09072 2.07311 1.93116 2.17205 2.17997 2.12580 2.07945 2.07793 2.13900 2.05883 2.08535 2.02849 2.11369 2.14101 1.85352 2.25222 2.17745 2.10543 2.10183 2.07593 2.11988 2.07436 2.08894 2.05543 1.95670 2.27105 2.02483 2.15674 2.10162 2.09179 2.08892 2.10248 1.94524 1.94524 1.83006 1.91706 1.91212 1.91211 0.00000 3.14159 -3.14158 0.00001 -3.14152 0.00008 1.07426 -1.07440 3.14152 -3.14157 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14158 0.00000 0.00002 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14157 3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.000356 0.000074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.121556e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 14 15 16 16 17 17 18 18 20 21 22 22 22 12 19 20 22 5 5 19 7 8 11 13 14 12 16 10 11 18 13 17 23 15 24 15 25 26 19 27 20 28 21 29 21 30 31 32 33 1.4064 1.407 1.401 1.4664 1.302 1.2935 1.4328 1.4638 1.4474 1.4073 1.4127 1.4512 1.4174 1.4378 1.459 1.4209 1.4352 1.4223 1.4311 1.0967 1.4184 1.0969 1.3925 1.0957 1.0924 1.3903 1.0868 1.3977 1.0946 1.3925 1.0962 1.4402 1.0938 1.107 1.107 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 12 20 3 3 4 7 7 8 6 6 13 6 6 12 10 10 11 9 9 13 6 6 9 1 1 8 7 7 10 7 7 15 12 12 14 8 8 19 10 10 20 9 9 21 1 1 5 2 2 17 18 18 20 2 2 2 31 31 32 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 19 22 4 19 19 8 11 11 13 14 14 12 16 16 11 18 18 13 17 17 9 23 23 8 15 15 10 24 24 15 25 25 14 26 26 19 27 27 20 28 28 21 29 29 5 16 16 17 21 21 20 30 30 31 32 33 32 33 33 104.6304 118.3885 125.0929 115.947 118.9602 116.7029 119.404 123.8931 119.1306 120.2735 120.5959 119.342 134.2427 106.4153 119.5731 118.3284 122.0986 118.6566 119.3139 122.0295 121.4337 119.7901 118.7762 110.6474 124.4524 124.9002 121.8021 119.1439 119.054 122.5567 117.9545 119.4888 116.2248 121.103 122.6722 106.2014 129.0511 124.7476 120.6335 120.423 118.9435 121.4623 118.8451 119.6926 117.7749 112.1055 130.1196 116.0184 123.5685 120.413 119.8489 119.7 120.4512 111.4577 111.4578 104.8636 109.8265 109.5552 109.555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 22 22 20 20 20 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 13 13 6 6 16 16 6 6 12 12 11 11 18 18 10 10 18 18 10 10 11 11 9 9 17 17 9 9 13 13 1 1 8 8 7 7 25 25 8 8 27 27 10 10 28 28 9 9 29 29 2 2 17 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 19 19 20 20 22 22 22 19 19 19 19 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 10 10 10 10 11 11 11 11 18 18 18 18 13 13 13 13 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 15 5 16 17 21 31 32 33 1 16 1 16 13 14 13 14 12 16 12 16 9 23 9 23 10 24 10 24 15 25 15 25 1 15 1 15 19 27 19 27 13 17 13 17 6 23 6 23 21 29 21 29 7 24 7 24 20 28 20 28 14 26 14 26 12 26 12 26 1 5 1 5 2 21 2 21 20 30 20 30 18 30 18 0.0004 180.0004 -179.9999 -0.001 -179.9949 0.0052 61.5441 -61.5536 179.9953 -180.0008 0.0005 0.0018 -179.9969 -179.9999 0.0001 0.0 -180.0 -0.0001 -180.0004 -180.0 -0.0003 0.0 180.0 179.9998 -0.0001 0.0001 -180.0 -179.9999 0.0 0.0 180.0001 180.0 0.0001 180.0002 0.0001 0.0003 180.0003 -180.0007 0.0001 -0.0009 -180.0001 0.0 -179.9998 179.9999 0.0001 0.0 179.9999 -179.9998 0.0001 -0.0002 179.9999 179.9997 -0.0002 -0.0001 180.0 179.9997 -0.0002 0.0001 179.9998 -179.9997 0.0 -180.0001 -0.0001 0.0 180.0 -0.0001 -180.0001 179.9998 -0.0001 0.0012 179.9999 180.0005 -0.0008 -180.0 -0.0002 0.0002 180.0 0.0001 180.0 180.0 -0.0001 179.9999 0.0001 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.972789 0.000000 3.495353 11.608545 0.000000 2.615299 12.272868 2.195176 0.000000 2.328556 11.294414 1.266443 1.266501 0.000000 3.585928 6.402079 5.622318 5.904666 5.034032 0.000000 4.120187 6.100450 6.754137 6.670219 5.990626 1.416971 0.000000 2.262760 7.805409 4.314239 4.483634 3.631138 1.421885 2.443693 0.000000 5.996905 4.169142 7.448652 8.150648 7.134845 2.445732 2.838409 3.750281 0.000000 6.331039 3.673861 8.335047 8.722037 7.838826 2.819129 2.452714 4.240937 1.413823 0.000000 4.727456 5.572710 6.052424 6.772959 5.736277 1.409519 2.449024 2.465411 1.403614 2.432644 0.000000 1.362351 8.709382 4.490985 3.960073 3.480897 2.416018 2.765651 1.391490 4.861531 5.043635 3.716427 0.000000 5.522822 4.836559 8.019423 8.058860 7.332135 2.426130 1.404074 3.720588 2.437023 1.406618 2.796719 4.169685 0.000000 3.666959 7.286290 6.821022 6.279693 5.853743 2.443910 1.405263 2.804655 4.243634 3.741511 3.731500 2.374301 2.449734 0.000000 2.445230 8.538874 5.830154 5.009089 4.745034 2.852858 2.451001 2.460940 5.116263 4.903686 4.262307 1.391830 3.736326 1.398239 0.000000 2.246774 8.754071 2.982350 3.639702 2.549297 2.642427 3.844747 1.424621 4.589100 5.369164 3.188273 2.238802 5.053613 4.188054 3.589138 0.000000 7.720857 2.386600 9.706229 10.126469 9.238417 4.223696 3.739509 5.645537 2.430773 1.404625 3.710875 6.416829 2.449968 4.899694 6.162943 6.753840 0.000000 7.175047 3.655602 8.162591 9.139447 8.035029 3.736586 4.242841 4.913106 1.404554 2.432069 2.447708 6.132781 3.715703 5.648096 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0.81394 0.77728 0.26709 0.78869 0.97007 0.81559 -0.04248 -0.12303 0.19321 1.17427 0.81401 0.74803 0.53858 0.94369 0.92980 0.78790 0.08670 0.10854 0.27639 1.17427 0.81430 0.74879 0.68143 0.88363 0.81170 0.97417 0.18142 0.11476 0.18048 0.52016 0.23263 0.51844 0.22572 0.51778 0.22413 0.51399 0.21352 0.50947 0.20024 0.51459 0.21677 0.51983 0.23124 0.51908 0.21960 0.51667 0.25763 0.51666 0.25765 0.51569 0.22801 9.4519 0.4429 -0.0031 9.4623 -152.4643 -112.7197 -128.4002 -24.4842 -0.0093 0.0104 -21.2695 18.4750 2.7945 -24.4842 -0.0093 0.0104 482.1652 46.4340 0.0032 43.3525 -13.2621 -0.1117 -26.1502 -2.2182 -0.0185 -0.0159 -11610.3586 -1446.0594 -138.6675 -946.7344 -0.6056 -113.7065 0.0294 0.0624 -0.0083 -2091.5966 -1806.1868 -307.7139 0.3756 0.1283 27.2523 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.138818 0.000000 3.591798 11.639468 0.000000 2.717082 12.476310 2.303214 0.000000 2.431297 11.456924 1.302045 1.293458 0.000000 3.677323 6.493168 5.558346 6.010687 5.089551 0.000000 4.199593 6.149228 6.747078 6.813047 6.083766 1.463754 0.000000 2.322202 7.932418 4.268942 4.563484 3.674534 1.447427 2.478252 0.000000 6.119251 4.258024 7.387754 8.276836 7.214696 2.466783 2.867637 3.815931 0.000000 6.455260 3.703784 8.323630 8.883821 7.953519 2.875698 2.477245 4.320987 1.459034 0.000000 4.841174 5.678136 5.976850 6.879453 5.798176 1.407285 2.479057 2.519380 1.420893 2.488782 0.000000 1.406359 8.819441 4.540307 4.089463 3.579533 2.472784 2.800663 1.417390 4.937508 5.118894 3.787302 0.000000 5.611988 4.869296 8.012243 8.209968 7.434141 2.480266 1.412738 3.773178 2.478356 1.422343 2.842416 4.213272 0.000000 3.715897 7.356208 6.861184 6.432941 5.962565 2.527883 1.451177 2.846032 4.318792 3.802215 3.804906 2.386757 2.487709 0.000000 2.499344 8.620165 5.922205 5.186108 4.882426 2.939848 2.493977 2.514243 5.197915 4.970369 4.346128 1.418409 3.772920 1.392516 0.000000 2.320480 8.902974 2.900364 3.680937 2.559884 2.658269 3.889295 1.437821 4.655583 5.458352 3.238306 2.286518 5.116339 4.243184 3.661828 0.000000 7.869955 2.373689 9.715476 10.314915 9.378521 4.306437 3.793090 5.752088 2.494289 1.431120 3.788618 6.516855 2.496055 4.983564 6.250403 6.869612 0.000000 7.340362 3.754618 8.119770 9.291962 8.143818 3.788315 4.302311 5.018403 1.435211 2.485144 2.499204 6.249295 3.777839 5.753477 6.611299 5.612121 2.840786 0.000000 1.406957 10.133336 2.319637 2.349600 1.432790 3.696892 4.651038 2.261797 5.927240 6.571578 4.532126 2.226418 6.005682 4.580256 3.602862 1.390289 8.001337 6.963952 0.000000 8.808164 1.401018 10.238475 11.098733 10.064870 5.141650 4.934895 6.570503 2.858491 2.457669 4.279198 7.517261 3.767913 6.233632 7.427898 7.508505 1.397702 2.451403 8.752285 0.000000 8.575477 2.503636 9.509842 10.632817 9.506498 4.933588 5.145190 6.260874 2.466806 2.855991 3.772040 7.403617 4.277960 6.563685 7.587018 6.960945 2.462846 1.392506 8.292745 1.440156 0.000000 11.229278 1.466382 12.397079 13.434169 12.346090 7.552420 7.396780 8.958138 5.160277 4.919716 6.556896 9.962060 6.194064 8.675599 9.888707 9.788545 3.719388 4.287887 11.085036 2.463062 2.895919 0.000000 4.974904 6.304760 5.399792 6.636141 5.449566 2.171772 3.477391 2.770558 2.172972 3.478031 1.096651 4.174457 3.939031 4.695412 5.008205 2.968982 4.664210 2.723374 4.354327 4.913326 4.110829 6.997716 0.000000 6.236743 4.976599 8.915000 8.912605 8.240801 3.474942 2.169851 4.646277 3.472939 2.177491 3.939279 4.833896 1.096866 2.701272 4.091289 6.044477 2.725921 4.658791 6.808558 4.117211 4.920825 6.398211 5.035896 0.000000 4.636754 7.390149 7.913726 7.337926 6.965310 3.505248 2.190283 3.941490 4.932202 4.115317 4.666698 3.391576 2.695330 1.095735 2.154513 5.336709 5.068452 6.338503 5.613086 6.415316 6.966611 8.784296 5.634559 2.443599 0.000000 2.787356 9.540171 6.374363 5.243908 5.208996 4.031792 3.496566 3.493614 6.268109 5.949270 5.438361 2.192252 4.670897 2.185110 1.092373 4.469802 7.166886 7.688612 4.109688 8.397855 8.630843 10.848767 6.081666 4.808074 2.521825 0.000000 3.357360 8.874937 2.778980 4.202237 2.939960 3.138297 4.534854 2.284124 4.637612 5.679897 3.247818 3.349845 5.602332 5.125438 4.690781 1.086753 7.029567 5.345168 2.199147 7.474851 6.733430 9.618531 2.622601 6.613222 6.219271 5.540725 0.000000 8.351303 2.559775 10.490718 10.905103 10.050855 4.966882 4.160379 6.380400 3.492790 2.198344 4.681773 6.959034 2.752242 5.121417 6.474875 7.605260 1.094592 3.935135 8.641727 2.152324 3.449096 4.023425 5.632021 2.524833 4.968267 7.285230 7.874882 0.000000 7.426016 4.653994 7.702050 9.109758 7.896211 4.132523 4.944224 5.146851 2.186191 3.477661 2.729966 6.488435 4.659427 6.375494 7.061493 5.458728 3.936956 1.096176 6.846552 3.446813 2.157058 4.942605 2.493841 5.616693 7.079628 8.153351 4.988122 5.031263 0.000000 9.491925 2.778238 10.144558 11.423675 10.253102 5.901852 6.212066 7.169737 3.453815 3.949763 4.652085 8.373477 5.371718 7.640239 8.630363 7.743116 3.451977 2.155150 9.106400 2.206136 1.093776 2.575229 4.804269 5.998860 8.059590 9.685109 7.396287 4.348217 2.477414 0.000000 11.285108 2.136230 12.265876 13.399033 12.280706 7.630517 7.597633 8.997140 5.214809 5.156234 6.558027 10.061156 6.474947 8.916624 10.076992 9.742428 4.094391 4.215889 11.062017 2.794501 2.886646 1.107034 6.900219 6.772284 9.097175 11.062443 9.504366 4.525016 4.738057 2.376577 0.000000 11.285250 2.136231 12.266005 13.399179 12.280842 7.630647 7.597765 8.997276 5.214920 5.156346 6.558146 10.061296 6.475069 8.916761 10.077133 9.742562 4.094484 4.215976 11.062153 2.794567 2.886708 1.107034 6.900332 6.772401 9.097308 11.062586 9.504492 4.525101 4.738133 2.376585 1.811733 0.000000 12.138748 2.046124 13.440419 14.411491 13.349088 8.472897 8.191909 9.898680 6.138424 5.735107 7.551064 10.838173 6.914127 9.400093 10.665941 10.789217 4.419368 5.353742 12.062352 3.331469 3.967140 1.099596 8.046593 6.972089 9.403775 11.584632 10.661665 4.481101 6.038808 3.669450 1.802643 1.802642 0.000000 0.8705727 0.1114064 0.0988312 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 62623 LenC2= 9731 LenP2D= 31628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 229 229 229 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1008.23731706704 -1008.32303619556 -0.085719128520 -1002.50675921986 5.816276975705 -1008.37586189798 -5.869102678123 -1008.11822407279 0.257637825188 -1008.64128232549 -0.523058252698 -1008.64805972184 -0.006777396347 -1008.65916484036 -0.011105118521 -1008.66722316467 -0.008058324310 -1008.66913703327 -0.001913868604 -1008.66933457851 -0.000197545240 -1008.66938611958 -0.000051541066 -1008.66940834104 -0.000022221464 -1008.66941400033 -0.000005659288 -1008.66934041635 0.000073583980 -1008.66934646375 -0.000006047401 -1008.66934552198 0.000000941772 -1008.66934666704 -0.000001145059 -1008.66934668774 -0.000000020700 -1008.66934669183 -0.000000004092 -1008.66934669262 -0.000000000789 -1008.66934669274 -0.000000000115 -1008.66934669276 -0.000000000023 -1008.66934669 23 1.005670918588e+03 -5.565364781568e+03 1.945184437475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.71865864e+00 1.74253921e-01 -1.23211055e-03 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 8 8 8 8 7 6 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 -0.029652349 0.033676423 -0.000039468 0.016835547 0.028139961 0.000004409 0.016076263 -0.046157760 0.000046349 -0.024497762 0.035908368 -0.000051921 -0.015164050 -0.005229815 -0.000006725 0.006176089 -0.041915091 0.000005392 0.022975757 0.003940787 -0.000001632 -0.002389341 -0.005437090 -0.000004686 -0.018164459 -0.017250038 0.000009359 0.004444529 0.020428688 -0.000012165 -0.010880762 0.005217694 -0.000023103 0.004905482 0.008203559 0.000020307 -0.001011413 0.008221723 0.000018310 -0.028261832 0.022812562 -0.000003758 0.012500926 0.019923872 -0.000027650 0.012662607 -0.022735445 0.000010297 0.022244019 0.007388529 -0.000001499 0.018519514 -0.011304702 0.000031035 0.009773243 -0.009701595 0.000049655 -0.007505210 0.015741056 -0.000014022 -0.030577209 -0.036954769 -0.000011207 0.021212238 -0.004696577 0.000003924 -0.001745275 -0.004213082 0.000004033 0.001387523 0.003935705 0.000003027 0.003270840 0.003194917 0.000002928 -0.004542260 0.004023722 0.000004205 -0.001056243 -0.004404041 -0.000006055 0.002252722 0.003599509 -0.000000340 -0.003552927 -0.003857226 0.000000379 0.006276506 -0.001145523 -0.000000014 -0.002769988 -0.007440934 -0.003846104 -0.002741114 -0.007440769 0.003831468 0.002998388 0.005527384 0.000005272 0.046157760 0.013707694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.69473555356 -1008.69480919389 -0.000073640325 -1008.69480185066 0.000007343224 -1008.69481160458 -0.000009753910 -1008.69481159548 0.000000009091 -1008.69481177650 -0.000000181017 -1008.69481183895 -0.000000062454 -1008.69481184356 -0.000000004606 -1008.69481184384 -0.000000000281 -1008.69481184384 -0.000000000001 -1008.69481184388 -0.000000000036 -1008.69481184 11 1.004078472722e+03 -5.508392138518e+03 1.917815920752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197212 IEndB= 197212 NGot= 402653184 MDV= 402531419 LenX= 402531419 LenY= 402472414 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. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.862842 -18.808829 -18.793290 -18.790919 -14.210203 -10.023515 -9.994944 -9.984530 -9.965763 -9.951259 -9.948950 -9.944741 -9.942374 -9.940106 -9.939645 -9.938771 -9.936987 -9.931732 -9.930494 -9.928494 -9.926671 -9.917867 -1.104519 -1.054130 -0.984676 -0.945286 -0.827111 -0.801012 -0.779010 -0.757940 -0.742047 -0.722009 -0.698723 -0.687295 -0.656932 -0.637527 -0.609995 -0.581987 -0.566375 -0.557286 -0.543720 -0.518451 -0.497461 -0.492813 -0.478975 -0.474340 -0.465211 -0.448138 -0.440731 -0.432604 -0.428184 -0.423631 -0.420555 -0.410484 -0.406583 -0.398287 -0.387083 -0.385077 -0.377752 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85920 0.96217 0.89260 1.12088 1.05496 1.23788 0.26890 0.22650 0.44294 1.13233 0.85936 0.94529 0.90083 0.97459 1.14568 1.30947 0.17623 0.34047 0.47850 1.13278 0.85882 0.99126 0.93437 1.36198 0.85407 1.06374 0.45814 0.18324 0.38362 1.13279 0.85879 0.99391 0.93471 1.02144 1.21034 1.04479 0.26796 0.36171 0.37232 1.15960 0.83054 0.88902 0.63460 0.97974 0.96129 0.98931 0.14047 0.05594 0.31315 1.17430 0.81375 0.74742 0.47677 0.90612 0.91882 0.79394 -0.12976 -0.25009 0.20913 1.17434 0.81378 0.75077 0.46837 0.92949 0.90245 0.77766 -0.10940 -0.36075 0.21172 1.17427 0.81384 0.74893 0.45935 0.93018 0.89400 0.81452 -0.11499 -0.09544 0.24520 1.17433 0.81380 0.75228 0.45139 0.92597 0.90974 0.77730 -0.13065 -0.31186 0.20783 1.17435 0.81379 0.75334 0.45014 0.92494 0.91417 0.76860 -0.12127 -0.30942 0.20883 1.17432 0.81388 0.74582 0.60179 0.92189 0.93860 0.76530 0.18475 0.22012 0.24901 1.17440 0.81380 0.77211 0.36266 0.73651 0.97561 0.83558 0.02920 -0.05064 0.19902 1.17434 0.81386 0.74607 0.62629 0.92166 0.93703 0.76079 0.22675 0.23510 0.25417 1.17440 0.81399 0.75459 0.58025 0.92268 0.93517 0.74275 0.13578 0.13935 0.24277 1.17432 0.81411 0.74799 0.55888 0.93820 0.91866 0.78023 0.07870 0.11231 0.23792 1.17431 0.81404 0.74893 0.56656 0.88310 0.97097 0.77952 0.07953 0.18885 0.21862 1.17428 0.81398 0.74374 0.58600 0.91020 0.93453 0.79740 0.14068 0.21817 0.25103 1.17437 0.81396 0.75083 0.57430 0.92278 0.93565 0.75457 0.11713 0.15403 0.24244 1.17434 0.81400 0.77551 0.27547 0.88082 0.73440 0.92300 -0.02612 -0.01234 0.20612 1.17447 0.81397 0.77497 0.33025 0.77020 0.95284 0.80421 -0.04843 -0.10910 0.20290 1.17433 0.81406 0.74770 0.54929 0.93562 0.91005 0.78386 0.07086 0.09713 0.27407 1.17435 0.81431 0.74861 0.68893 0.84431 0.82504 0.96567 0.15869 0.13081 0.18586 0.51584 0.23797 0.51503 0.23162 0.51453 0.23120 0.50956 0.22248 0.50539 0.20093 0.51093 0.22024 0.51544 0.23946 0.51514 0.23742 0.51177 0.26484 0.51177 0.26484 0.51242 0.23688 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 O O O O N C 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 -0.198431 -0.262756 -0.222027 -0.198756 0.046330 0.339594 0.441565 0.130141 0.429865 0.422525 -0.615486 0.151752 -0.696038 -0.441735 -0.361320 -0.424424 -0.570020 -0.440060 0.254808 0.333714 -0.356964 -0.536582 0.246193 0.253352 0.254268 0.267962 0.293679 0.268826 0.245096 0.247441 0.223393 0.223392 0.250702 0.00000 3.73495141e+00 1.99635866e-01 -3.59758782e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.4933 0.5074 -0.0009 9.5069 -149.6584 -112.4051 -129.7106 -24.1248 -0.0009 0.0023 -19.0671 18.1863 0.8808 -24.1248 -0.0009 0.0023 511.7992 49.3430 0.0341 45.4617 -13.5847 -0.0428 -24.2885 -1.6034 0.0051 0.0045 -11709.8455 -1493.9017 -141.2412 -922.7792 0.3896 -103.5259 -0.0049 0.4756 -0.0214 -2153.0237 -1876.8921 -319.9728 0.0828 0.1521 33.8985 0 -1008.6948118 6.967E-9 3.176E-5 -14.1758888,13.5210678,0.654821,-17.936176,-0.0006979,0.0017203 C01 [X(C17H11N1O4)] 3.7349514 0.1996359 -0.0003598 @ -0.000041980 0.000001053 0.000001241 -0.000037059 0.000081689 -0.000000586 0.000036385 -0.000049251 0.000002031 0.000055798 -0.000010000 0.000002183 -0.000122461 0.000087786 -0.000005875 0.000059973 0.000046820 -0.000000346 -0.000033126 -0.000021756 0.000000016 -0.000022469 -0.000069293 -0.000000863 0.000027480 0.000022790 -0.000000022 -0.000030110 -0.000031731 0.000000154 -0.000028698 -0.000029231 0.000000053 0.000017027 0.000032895 0.000000231 0.000025710 0.000020507 -0.000000060 0.000037147 -0.000003886 -0.000000113 -0.000018567 0.000006764 -0.000000064 -0.000029366 -0.000014285 0.000002236 0.000012391 0.000029239 0.000000070 -0.000047065 -0.000026311 -0.000000084 0.000052464 0.000015554 -0.000000784 0.000002914 -0.000081545 0.000000043 0.000061321 0.000076957 -0.000000034 0.000019257 -0.000106243 0.000000429 -0.000005633 0.000006728 -0.000000001 -0.000002470 -0.000000850 0.000000032 -0.000013172 0.000009287 0.000000115 0.000004761 0.000008345 -0.000000038 0.000021485 0.000005085 0.000000044 0.000006828 -0.000004217 0.000000024 0.000012234 -0.000004200 0.000000015 -0.000016384 -0.000028557 0.000000024 -0.000002416 0.000010029 -0.000004721 -0.000002406 0.000009911 0.000004583 0.000000207 0.000009920 0.000000067 282.1861999999998 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000149346 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C17H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30982.inp" -scrdir="/scratch/" chk=000149346-Freq.chk nprocshared=4 mem=3GB #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 000149346 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 16 16 16 16 14 12 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 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 12.0000000 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 0 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 (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| 0.000124 0.000033 0.000811 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.810785e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1577.8029584130 242 572 242 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 33 33 33 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.138818 0.000000 3.591799 11.639468 0.000000 2.717082 12.476311 2.303214 0.000000 2.431298 11.456925 1.302046 1.293458 0.000000 3.677323 6.493168 5.558346 6.010688 5.089551 0.000000 4.199593 6.149228 6.747078 6.813047 6.083766 1.463753 0.000000 2.322202 7.932418 4.268943 4.563484 3.674534 1.447427 2.478251 0.000000 6.119250 4.258025 7.387754 8.276835 7.214696 2.466782 2.867636 3.815930 0.000000 6.455259 3.703784 8.323630 8.883821 7.953519 2.875697 2.477245 4.320986 1.459033 0.000000 4.841174 5.678136 5.976850 6.879453 5.798176 1.407284 2.479056 2.519379 1.420893 2.488781 0.000000 1.406359 8.819441 4.540308 4.089463 3.579533 2.472784 2.800663 1.417390 4.937507 5.118894 3.787302 0.000000 5.611988 4.869296 8.012243 8.209968 7.434141 2.480265 1.412738 3.773177 2.478355 1.422343 2.842415 4.213272 0.000000 3.715897 7.356208 6.861184 6.432942 5.962566 2.527883 1.451177 2.846032 4.318792 3.802215 3.804906 2.386757 2.487710 0.000000 2.499344 8.620165 5.922205 5.186107 4.882426 2.939848 2.493977 2.514242 5.197915 4.970369 4.346128 1.418408 3.772920 1.392517 0.000000 2.320480 8.902974 2.900364 3.680937 2.559884 2.658270 3.889295 1.437822 4.655582 5.458351 3.238306 2.286518 5.116338 4.243184 3.661828 0.000000 7.869955 2.373689 9.715476 10.314915 9.378520 4.306436 3.793090 5.752087 2.494289 1.431120 3.788618 6.516855 2.496054 4.983564 6.250402 6.869611 0.000000 7.340362 3.754618 8.119770 9.291962 8.143818 3.788315 4.302311 5.018403 1.435211 2.485143 2.499205 6.249295 3.777838 5.753477 6.611299 5.612121 2.840786 0.000000 1.406957 10.133336 2.319638 2.349600 1.432790 3.696892 4.651038 2.261797 5.927239 6.571578 4.532125 2.226417 6.005681 4.580256 3.602861 1.390289 8.001337 6.963952 0.000000 8.808164 1.401019 10.238475 11.098733 10.064870 5.141649 4.934895 6.570502 2.858491 2.457669 4.279198 7.517261 3.767913 6.233632 7.427898 7.508504 1.397703 2.451403 8.752284 0.000000 8.575477 2.503636 9.509841 10.632817 9.506497 4.933588 5.145190 6.260874 2.466806 2.855991 3.772040 7.403617 4.277960 6.563686 7.587018 6.960945 2.462846 1.392506 8.292745 1.440155 0.000000 11.229278 1.466382 12.397078 13.434169 12.346090 7.552419 7.396780 8.958137 5.160277 4.919716 6.556896 9.962060 6.194064 8.675599 9.888707 9.788544 3.719388 4.287887 11.085036 2.463062 2.895919 0.000000 4.974904 6.304760 5.399792 6.636142 5.449567 2.171773 3.477391 2.770559 2.172972 3.478030 1.096652 4.174458 3.939031 4.695413 5.008206 2.968983 4.664210 2.723374 4.354328 4.913326 4.110829 6.997715 0.000000 6.236742 4.976599 8.914999 8.912605 8.240801 3.474941 2.169850 4.646276 3.472938 2.177491 3.939278 4.833896 1.096865 2.701272 4.091289 6.044476 2.725921 4.658791 6.808557 4.117211 4.920824 6.398211 5.035896 0.000000 4.636754 7.390149 7.913726 7.337926 6.965310 3.505247 2.190282 3.941489 4.932201 4.115317 4.666698 3.391576 2.695330 1.095734 2.154513 5.336708 5.068452 6.338502 5.613085 6.415316 6.966610 8.784296 5.634560 2.443599 0.000000 2.787355 9.540171 6.374363 5.243908 5.208996 4.031792 3.496565 3.493613 6.268108 5.949270 5.438360 2.192251 4.670897 2.185109 1.092372 4.469801 7.166885 7.688611 4.109687 8.397854 8.630842 10.848766 6.081666 4.808074 2.521825 0.000000 3.357359 8.874936 2.778980 4.202237 2.939961 3.138297 4.534853 2.284124 4.637612 5.679896 3.247817 3.349844 5.602331 5.125438 4.690780 1.086753 7.029566 5.345168 2.199146 7.474850 6.733429 9.618531 2.622601 6.613221 6.219270 5.540724 0.000000 8.351303 2.559775 10.490718 10.905103 10.050855 4.966882 4.160380 6.380400 3.492791 2.198344 4.681773 6.959034 2.752242 5.121417 6.474875 7.605260 1.094592 3.935135 8.641727 2.152324 3.449096 4.023425 5.632021 2.524833 4.968267 7.285230 7.874881 0.000000 7.426015 4.653994 7.702049 9.109758 7.896210 4.132523 4.944223 5.146851 2.186191 3.477660 2.729966 6.488434 4.659427 6.375494 7.061493 5.458728 3.936956 1.096176 6.846551 3.446813 2.157058 4.942605 2.493840 5.616693 7.079627 8.153350 4.988121 5.031263 0.000000 9.491925 2.778238 10.144558 11.423675 10.253102 5.901851 6.212066 7.169736 3.453816 3.949763 4.652085 8.373476 5.371718 7.640239 8.630363 7.743116 3.451977 2.155150 9.106399 2.206135 1.093776 2.575229 4.804268 5.998859 8.059590 9.685109 7.396287 4.348217 2.477414 0.000000 11.285108 2.136230 12.265876 13.399033 12.280706 7.630516 7.597633 8.997140 5.214809 5.156234 6.558027 10.061155 6.474947 8.916625 10.076992 9.742428 4.094391 4.215889 11.062017 2.794501 2.886647 1.107034 6.900219 6.772283 9.097175 11.062442 9.504366 4.525016 4.738057 2.376578 0.000000 11.285250 2.136231 12.266005 13.399179 12.280841 7.630646 7.597764 8.997275 5.214920 5.156346 6.558146 10.061296 6.475069 8.916761 10.077133 9.742561 4.094484 4.215975 11.062152 2.794567 2.886708 1.107034 6.900331 6.772400 9.097308 11.062585 9.504492 4.525101 4.738132 2.376585 1.811733 0.000000 12.138748 2.046123 13.440418 14.411491 13.349087 8.472896 8.191908 9.898679 6.138424 5.735106 7.551063 10.838172 6.914127 9.400093 10.665940 10.789217 4.419368 5.353742 12.062351 3.331469 3.967140 1.099595 8.046593 6.972089 9.403775 11.584631 10.661665 4.481100 6.038808 3.669449 1.802642 1.802642 0.000000 C17H11NO4 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 0 282.1861999999998 AuxInfo=1/0/N:22,18,14,21,15,13,17,11,16,9,7,10,20,6,8,12,19,5,3,4,2,1/E:(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:33OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;;s9;s6s9;s1s8;s7s10;s7;s12s14;s8;s10;s9;s1s5s16;s2s17;s18s20;s2;s11;s13;s14;s15;s16;s17;s18;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8705727 0.1114064 0.0988312 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= 11935 NPrTT= 62623 LenC2= 9731 LenP2D= 31628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1008.26998001978 -1008.34790766384 -0.077927644055 -1003.08429970496 5.263607958879 -1008.35666667715 -5.272366972192 -1007.97635316496 0.380313512193 -1008.67332601637 -0.696972851408 -1008.68160236406 -0.008276347691 -1008.68824132338 -0.006638959318 -1008.69343785007 -0.005196526693 -1008.69462823487 -0.001190384804 -1008.69471606439 -0.000087829520 -1008.69474529608 -0.000029231689 -1008.69475602407 -0.000010727984 -1008.69476311215 -0.000007088082 -1008.69480194243 -0.000038830277 -1008.69480667412 -0.000004731698 -1008.69480479949 0.000001874637 -1008.69480674452 -0.000001945031 -1008.69480701436 -0.000000269838 -1008.69480702556 -0.000000011205 -1008.69480702652 -0.000000000961 -1008.69480702667 -0.000000000145 -1008.69480702668 -0.000000000010 -1008.69480703 23 1.004078485765e+03 -5.508392191893e+03 1.917815940688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197608 IEndB= 197608 NGot= 402653184 MDV= 402531023 LenX= 402531023 LenY= 402472018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.01D+03 3.87D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 7.87D+02 8.13D+00. 99 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.19D+00 1.80D-01. 99 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.94D-03 7.43D-03. 88 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.02D-06 1.30D-04. 26 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.62D-10 2.15D-06. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.67D-14 2.01D-08. 1 vectors produced by pass 7 Test12= 1.26D-14 1.00D-09 XBig12= 1.12D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.714 -6.642 231.683 -0.036 -0.001 81.372 1157.682 -61.884 633.370 -0.084 0.000 123.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3375.600S 2017-07-30T18:28:54.000+02:00 -18.86284 -18.80883 -18.79329 -18.79092 -14.21020 -10.02351 -9.99494 -9.98453 -9.96576 -9.95126 -9.94895 -9.94474 -9.94237 -9.94011 -9.93964 -9.93877 -9.93699 -9.93173 -9.93049 -9.92849 -9.92667 -9.91787 -1.10452 -1.05413 -0.98468 -0.94529 -0.82711 -0.80101 -0.77901 -0.75794 -0.74205 -0.72201 -0.69872 -0.68730 -0.65693 -0.63753 -0.60999 -0.58199 -0.56637 -0.55729 -0.54372 -0.51845 -0.49746 -0.49281 -0.47897 -0.47434 -0.46521 -0.44814 -0.44073 -0.43260 -0.42818 -0.42363 -0.42055 -0.41048 -0.40658 -0.39829 -0.38708 -0.38508 -0.37775 -0.37620 -0.36328 -0.34711 -0.34426 -0.32999 -0.31653 -0.31235 -0.30157 -0.29473 -0.28198 -0.26096 -0.25559 -0.25109 -0.24551 -0.23188 -0.22162 -0.19133 -0.13813 -0.10688 -0.05986 -0.05326 -0.02936 -0.00201 0.00978 0.02801 0.03896 0.07286 0.07643 0.07852 0.08179 0.08324 0.08912 0.09464 0.11379 0.11834 0.12226 0.13087 0.13421 0.14080 0.14785 0.15520 0.16066 0.17089 0.17347 0.18227 0.19857 0.20341 0.21003 0.21227 0.21618 0.21950 0.23049 0.23365 0.24978 0.25765 0.25936 0.26865 0.26895 0.27310 0.27961 0.28715 0.28960 0.29194 0.29829 0.30394 0.31103 0.32040 0.33020 0.33393 0.33616 0.33668 0.34436 0.35354 0.35453 0.35989 0.36453 0.37656 0.37755 0.38583 0.38647 0.38731 0.39654 0.40542 0.40828 0.41774 0.42244 0.42501 0.43658 0.44512 0.45712 0.45930 0.46635 0.49040 0.49397 0.50014 0.52626 0.53227 0.53838 0.54187 0.55300 0.55517 0.55895 0.57661 0.57736 0.58631 0.60119 0.64042 0.64739 0.65431 0.65766 0.67523 0.68607 0.70432 0.71899 0.72647 0.74429 0.75555 0.76446 0.76944 0.77903 0.79410 0.80788 0.81674 0.82279 0.84626 0.84869 0.87909 0.88448 0.93270 0.94558 0.95673 0.96583 0.97442 0.98476 0.99204 1.00801 1.02677 1.03148 1.05903 1.06290 1.08347 1.08803 1.09544 1.12694 1.14314 1.16123 1.16666 1.19123 1.21509 1.25547 1.29826 1.34322 1.36742 1.37982 1.39007 1.41129 1.43830 1.57122 1.73689 1.73983 1.77377 22.22228 22.40388 22.43204 22.48610 22.49767 22.54038 22.54890 22.57250 22.61236 22.63627 22.69401 22.70332 22.72273 22.73583 22.76267 22.77004 22.79177 31.34721 41.45688 41.49443 41.54252 41.55560 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 O O O O N C 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 -0.198429 -0.262751 -0.222026 -0.198755 0.046330 0.339603 0.441580 0.130128 0.429878 0.422536 -0.615511 0.151771 -0.696048 -0.441737 -0.361336 -0.424436 -0.570029 -0.440068 0.254808 0.333716 -0.356952 -0.536599 0.246197 0.253354 0.254269 0.267963 0.293682 0.268829 0.245097 0.247438 0.223397 0.223397 0.250704 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 O O O O N C C C C C C C C C C C C C C C C C -0.198429 -0.262751 -0.222026 -0.198755 0.046330 0.339603 0.441580 0.130128 0.429878 0.422536 -0.369313 0.151771 -0.442694 -0.187468 -0.093373 -0.130754 -0.301200 -0.194971 0.254808 0.333716 -0.109514 0.160899 0.00000 -3.73349586e+00 2.25541266e-01 3.59488031e-04 5.15714020e+02 -6.64204049e+00 2.31683070e+02 -3.64250707e-02 -1.33694930e-03 8.13724193e+01 -7.7304 -6.1992 -3.0382 0.0005 0.0008 0.0011 35.0884 60.0353 63.9108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0457 60.0242 63.8948 82.3917 102.1469 111.0243 161.4783 171.1951 199.8433 215.2716 232.6727 252.9850 279.6397 297.0706 355.7296 357.5989 397.0048 413.9295 424.8719 464.2806 470.3788 508.0847 521.8606 549.2330 559.0571 569.0092 605.8934 627.5414 641.3328 666.3591 677.0537 707.2237 732.6543 749.3606 763.5583 783.6980 786.6520 805.9948 811.3494 828.8650 866.7046 879.1814 907.1722 907.8360 928.1735 931.2347 959.6172 961.1206 970.6219 998.9295 1073.5521 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