Gaussian 09 GINC-KIMIK2068 CBGUSER 000290157 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 282.23409999999984 0 1 AuxInfo=1/0/N:21,23,20,22,14,18,13,17,10,15,12,19,8,11,5,7,4,6,9,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:38NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s6;s4;s1s8;s5;s6;s9s10;s4;s5;s7;s2s11;s6;s7;s15s16;s13;s14s20;s17;s18s22;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16291.inp" -scrdir="/scratch/" chk=000290157.chk nprocshared=4 mem=3GB #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 000290157 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 14 14 14 12 12 12 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 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 3 9 38 3 16 5 8 13 10 14 7 11 17 15 18 9 24 12 12 25 16 26 27 20 28 21 29 19 30 19 22 31 23 32 33 21 34 35 23 36 37 1.3546 1.4307 1.03 1.2711 1.4373 1.4202 1.4267 1.4326 1.4316 1.4298 1.4198 1.4283 1.4318 1.4328 1.4302 1.3846 1.0872 1.4336 1.3697 1.0911 1.3809 1.0897 1.0909 1.3722 1.0885 1.3727 1.0893 1.3691 1.0901 1.4363 1.3725 1.0889 1.3729 1.089 1.0907 1.4258 1.0895 1.0883 1.4256 1.089 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 9 3 1 5 5 8 4 4 10 7 7 11 6 6 15 4 4 9 1 1 8 5 5 12 6 6 16 9 9 10 4 4 20 5 5 21 7 7 19 2 2 11 6 6 22 7 7 23 15 15 16 13 13 21 14 14 20 17 17 23 18 18 22 1 1 1 2 3 4 4 4 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 23 23 23 9 38 38 16 2 8 13 13 10 14 14 11 17 17 15 18 18 9 24 24 8 12 12 12 25 25 16 26 26 10 27 27 20 28 28 21 29 29 19 30 30 11 19 19 22 31 31 23 32 32 16 33 33 21 34 34 20 35 35 23 36 36 22 37 37 119.1269 122.1049 118.7214 118.0463 114.2938 119.6134 119.055 121.3316 119.0591 119.297 121.6439 119.4809 119.142 121.3771 119.2173 119.2185 121.5641 119.7151 118.4516 121.8332 117.5957 121.3846 121.0194 121.1449 118.5231 120.332 119.879 119.0187 121.1022 119.4481 119.3817 121.1702 120.3473 118.7001 120.9526 120.4631 118.6752 120.8617 120.8996 118.5228 120.5775 125.2627 113.7852 120.8822 120.3865 118.6472 120.9663 120.4313 118.685 120.8837 119.6403 121.7169 118.6426 120.573 120.7972 118.6298 120.2646 120.9663 118.7691 120.4497 120.8586 118.6917 120.3721 120.9001 118.7279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 38 3 3 38 38 16 3 3 8 8 13 13 5 5 13 13 5 5 8 8 4 4 14 14 4 4 10 10 11 11 17 17 7 7 17 17 7 7 11 11 6 6 18 18 6 6 15 15 4 4 24 24 1 1 8 8 5 5 25 25 6 6 26 26 4 4 28 28 5 5 29 29 7 7 30 30 2 2 11 11 6 6 31 31 7 7 32 32 13 13 34 34 17 17 36 36 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 3 3 9 9 9 9 3 16 16 5 5 5 5 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 7 7 7 7 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 2 2 8 12 8 12 1 11 19 10 14 10 14 9 24 9 24 20 28 20 28 12 25 12 25 21 29 21 29 15 18 15 18 16 26 16 26 22 31 22 31 19 30 19 30 23 32 23 32 1 12 1 12 10 27 10 27 9 27 9 27 2 19 2 19 21 34 21 34 20 35 20 35 16 33 16 33 15 33 15 33 23 36 23 36 22 37 22 37 14 35 14 35 18 37 18 37 177.0573 -0.4219 -179.9923 0.2292 -2.4271 177.7944 178.1025 -25.7403 157.2918 -0.0118 -179.9895 179.9812 0.0035 -0.0574 -179.9846 179.9498 0.0226 0.0005 179.9942 179.9934 -0.0129 0.0368 -179.9274 -179.9861 0.0498 -0.0048 179.9923 -179.9819 0.0152 0.1892 -179.8895 -179.8701 0.0511 -0.1718 179.9732 179.8889 0.0339 -0.0555 179.9404 179.884 -0.1201 0.01 179.9196 -179.9094 0.0002 -0.0161 179.9906 179.9032 -0.09 -179.6765 0.1029 0.2482 -179.9724 179.6928 -0.4 -0.0782 179.8291 0.0069 -179.8987 179.9704 0.0648 -176.8091 -0.0422 3.0429 179.8098 -0.0033 179.997 -179.9969 0.0035 0.0021 -179.9997 -179.9949 0.0033 -0.2232 179.6464 179.869 -0.2613 177.3577 -2.516 0.2423 -179.6314 0.0239 -179.9917 -179.9719 0.0125 -0.0159 179.9981 179.9772 -0.0088 0.002 -179.9962 -179.9983 0.0034 0.0122 179.9985 -179.9725 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 213 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 10878 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.88D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.01281 0.01478 0.01700 0.01707 0.01712 0.01723 0.01735 0.01736 0.01739 0.01822 0.01875 0.01884 0.01936 0.01941 0.01942 0.01949 0.01967 0.02004 0.02032 0.02053 0.02066 0.02070 0.02070 0.02097 0.02097 0.02100 0.02114 0.02168 0.02171 0.02212 0.02218 0.02270 0.02271 0.07574 0.13623 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16021 0.16135 0.21923 0.22000 0.22032 0.22290 0.22490 0.22555 0.22684 0.22936 0.23594 0.24145 0.24366 0.24615 0.24747 0.24860 0.25288 0.27226 0.34695 0.34722 0.34744 0.34815 0.34842 0.34877 0.34900 0.34925 0.34932 0.34952 0.34975 0.35001 0.35076 0.35270 0.35627 0.37010 0.37223 0.38270 0.38659 0.38745 0.39058 0.39135 0.39651 0.39834 0.40808 0.41021 0.41094 0.41237 0.41927 0.42206 0.42867 0.43730 0.47130 0.47586 0.48493 0.48532 0.49837 0.49882 0.49991 0.56594 0.57792 0.75001 RFO step: Lambda=-3.41844909D-07. 1 2 0.00046573 0.00000019 0.00000010 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.57900 2.66233 1.95068 2.48352 2.70059 2.73990 2.70200 2.71259 2.71317 2.70544 2.74413 2.69692 2.71649 2.71215 2.70744 2.65232 2.07439 2.71728 2.62775 2.07196 2.65927 2.06931 2.06394 2.64011 2.07239 2.64181 2.07235 2.63015 2.07164 2.71612 2.63739 2.07243 2.64053 2.07245 2.06854 2.70508 2.07043 2.06978 2.70756 2.07029 2.07024 2.12904 2.04559 2.10856 1.99981 1.93868 2.08110 2.07262 2.12947 2.06809 2.08111 2.13398 2.08662 2.07156 2.12501 2.07031 2.07949 2.13339 2.10607 2.07787 2.09925 2.07827 2.10458 2.10033 2.12379 2.07218 2.08722 2.10486 2.09145 2.08688 2.08699 2.07484 2.12135 2.10698 2.07739 2.09881 2.10804 2.07523 2.09991 2.11017 2.07626 2.09676 2.19621 1.99712 2.08985 2.10922 2.07353 2.10043 2.10836 2.07476 2.10007 2.10456 2.12360 2.05502 2.10240 2.09510 2.08568 2.09522 2.09957 2.08840 2.10010 2.09724 2.08584 2.09764 2.09847 2.08707 3.13825 -0.00320 3.13289 -0.00884 -0.00884 3.13261 3.13650 -0.01951 3.12478 0.00015 3.14146 -3.14102 0.00029 -0.00036 -3.14154 3.14079 -0.00039 0.00017 -3.14147 -3.14099 0.00056 0.00002 -3.14157 -3.14128 0.00032 -0.00046 3.14158 3.14083 -0.00031 0.00098 -3.14129 -3.14058 0.00035 -0.00002 -3.14099 3.14153 0.00056 -0.00054 3.14159 3.14109 0.00004 -0.00048 3.14041 -3.14138 -0.00049 0.00007 -3.14146 3.14097 -0.00056 -3.14133 0.00041 -0.00015 3.14158 3.14150 -0.00014 -0.00023 3.14131 0.00002 -3.14152 -3.14158 0.00007 -3.14019 -0.00143 0.00078 3.13954 -0.00046 3.14141 3.14118 -0.00014 0.00018 -3.14128 3.14132 -0.00014 -0.00098 3.14099 3.14133 0.00011 3.14102 -0.00094 0.00195 -3.14001 0.00032 -3.14129 3.14136 -0.00025 -0.00030 3.14135 3.14122 -0.00031 0.00028 -3.14144 -3.14159 -0.00012 0.00011 -3.14154 -3.14147 0.00007 -0.00012 -0.00006 0.00004 -0.00012 0.00001 0.00008 0.00001 0.00001 0.00000 0.00002 0.00007 0.00004 0.00000 0.00002 0.00002 0.00005 0.00003 -0.00001 0.00010 0.00001 0.00006 0.00002 0.00001 0.00007 0.00002 0.00007 0.00002 0.00008 0.00001 -0.00004 0.00010 0.00002 0.00009 0.00002 0.00001 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00016 -0.00031 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00010 0.00006 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00000 0.00005 -0.00007 0.00010 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00005 0.00005 0.00002 0.00009 0.00003 0.00012 0.00002 -0.00001 0.00008 0.00003 0.00009 0.00003 0.00006 0.00002 -0.00010 0.00009 0.00003 0.00009 0.00004 0.00003 0.00000 0.00003 0.00003 0.00000 0.00003 0.00003 0.00016 -0.00023 0.00007 -0.00043 -0.00049 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00003 -0.00006 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 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0.00002 0.00004 0.00006 -0.00003 0.00000 -0.00001 0.00003 -0.00009 -0.00007 0.00009 -0.00011 0.00020 0.00009 0.00001 0.00003 0.00000 0.00006 0.00009 0.00011 -0.00001 0.00002 0.00005 0.00005 0.00003 -0.00005 0.00010 0.00000 0.00002 0.00002 0.00003 0.00007 0.00002 0.00006 0.00002 0.00009 0.00002 -0.00001 0.00011 0.00002 0.00008 0.00002 0.00001 0.00006 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 0.00015 -0.00010 0.00011 -0.00017 -0.00004 0.00005 -0.00001 0.00005 -0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00008 0.00002 -0.00010 -0.00005 0.00004 0.00001 0.00002 -0.00013 0.00011 -0.00002 0.00002 0.00000 -0.00009 0.00007 0.00003 -0.00006 -0.00006 0.00012 -0.00003 -0.00004 0.00007 -0.00002 -0.00003 0.00005 -0.00005 -0.00005 0.00010 -0.00038 0.00024 0.00014 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00008 -0.00004 -0.00001 0.00008 -0.00007 0.00004 0.00004 -0.00007 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00031 -0.00067 -0.00013 -0.00014 0.00024 0.00023 0.00011 -0.00014 0.00040 0.00015 0.00004 -0.00002 -0.00013 -0.00024 -0.00015 -0.00006 0.00003 0.00013 0.00015 -0.00005 -0.00003 0.00002 -0.00008 0.00014 0.00004 0.00007 0.00012 -0.00005 -0.00001 0.00006 0.00004 -0.00005 -0.00007 -0.00013 0.00001 -0.00002 0.00011 0.00008 0.00006 -0.00003 -0.00005 0.00014 0.00007 0.00016 0.00008 0.00003 -0.00001 0.00001 -0.00002 0.00014 0.00015 0.00005 0.00006 0.00004 -0.00008 0.00003 -0.00009 -0.00011 0.00001 -0.00001 0.00011 0.00058 0.00001 0.00044 -0.00013 -0.00005 -0.00002 -0.00007 -0.00004 0.00001 0.00002 -0.00004 -0.00003 -0.00026 -0.00012 -0.00019 -0.00005 -0.00032 -0.00045 0.00019 0.00005 -0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00007 -0.00002 -0.00003 -0.00005 -0.00006 0.00002 -0.00002 -0.00001 -0.00005 -0.00014 -0.00016 0.00009 -0.00005 0.00013 0.00019 0.00000 0.00002 -0.00001 0.00006 0.00017 0.00008 -0.00002 0.00003 0.00004 0.00010 0.00007 -0.00002 0.00020 0.00003 0.00014 0.00004 0.00002 0.00015 0.00005 0.00015 0.00005 0.00015 0.00004 -0.00011 0.00020 0.00005 0.00017 0.00005 0.00004 0.00006 0.00004 0.00005 0.00003 0.00004 0.00005 0.00011 -0.00008 -0.00003 -0.00032 -0.00067 -0.00004 0.00004 0.00000 0.00004 -0.00003 -0.00001 -0.00007 0.00004 0.00003 0.00007 0.00001 -0.00008 -0.00002 0.00006 -0.00004 0.00002 -0.00011 0.00009 -0.00001 0.00003 -0.00002 -0.00006 0.00009 -0.00003 -0.00006 -0.00009 0.00015 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00003 -0.00003 -0.00003 0.00007 -0.00037 0.00024 0.00013 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00005 0.00013 -0.00008 -0.00001 0.00006 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00021 -0.00021 -0.00013 -0.00017 0.00030 0.00026 0.00004 0.00008 0.00025 -0.00001 -0.00003 -0.00005 -0.00008 -0.00008 -0.00004 -0.00004 0.00001 0.00007 0.00006 0.00003 0.00002 0.00006 0.00005 0.00008 0.00007 0.00003 0.00004 0.00000 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00005 0.00012 -0.00006 0.00011 0.00006 0.00001 0.00007 0.00002 0.00010 0.00011 0.00014 0.00015 0.00001 -0.00001 -0.00003 -0.00005 0.00007 0.00012 0.00003 0.00008 -0.00002 -0.00011 -0.00007 -0.00016 -0.00002 0.00007 -0.00001 0.00008 0.00023 0.00005 0.00005 -0.00013 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00010 -0.00010 -0.00012 -0.00012 -0.00013 -0.00013 0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 2.57886 2.66217 1.95077 2.48346 2.70072 2.74008 2.70200 2.71260 2.71316 2.70550 2.74431 2.69701 2.71646 2.71219 2.70748 2.65242 2.07446 2.71726 2.62795 2.07199 2.65941 2.06935 2.06396 2.64026 2.07245 2.64196 2.07240 2.63030 2.07168 2.71601 2.63759 2.07248 2.64070 2.07250 2.06858 2.70514 2.07047 2.06983 2.70759 2.07034 2.07029 2.12915 2.04551 2.10853 1.99950 1.93801 2.08106 2.07266 2.12947 2.06813 2.08108 2.13398 2.08655 2.07160 2.12504 2.07039 2.07949 2.13331 2.10605 2.07793 2.09920 2.07829 2.10447 2.10042 2.12378 2.07221 2.08719 2.10480 2.09154 2.08684 2.08693 2.07475 2.12151 2.10696 2.07736 2.09886 2.10803 2.07521 2.09995 2.11013 2.07622 2.09683 2.19583 1.99736 2.08998 2.10919 2.07356 2.10044 2.10832 2.07477 2.10009 2.10452 2.12373 2.05494 2.10239 2.09517 2.08563 2.09525 2.09959 2.08834 2.10011 2.09727 2.08580 2.09766 2.09849 2.08703 3.13846 -0.00341 3.13276 -0.00901 -0.00854 3.13287 3.13654 -0.01943 3.12503 0.00014 3.14142 -3.14107 0.00021 -0.00044 -3.14158 3.14076 -0.00038 0.00024 -3.14140 -3.14096 0.00058 0.00008 -3.14152 -3.14119 0.00039 -0.00043 -3.14157 3.14083 -0.00030 0.00096 -3.14134 -3.14059 0.00030 -0.00007 -3.14087 3.14147 0.00067 -0.00049 -3.14158 3.14116 0.00006 -0.00038 3.14052 -3.14124 -0.00034 0.00008 -3.14147 3.14094 -0.00061 -3.14125 0.00052 -0.00012 -3.14153 3.14148 -0.00025 -0.00030 3.14115 0.00000 -3.14145 -3.14159 0.00015 -3.13996 -0.00138 0.00083 3.13942 -0.00048 3.14137 3.14117 -0.00016 0.00020 -3.14127 3.14133 -0.00014 -0.00108 3.14089 3.14121 0.00000 3.14089 -0.00107 0.00198 -3.13998 0.00029 -3.14131 3.14138 -0.00023 -0.00029 3.14138 3.14127 -0.00026 0.00026 -3.14146 3.14159 -0.00012 0.00010 -3.14156 -3.14148 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000035 0.001488 0.000466 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.420851e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 22 22 23 3 9 38 3 16 5 8 13 10 14 7 11 17 15 18 9 24 12 12 25 16 26 27 20 28 21 29 19 30 19 22 31 23 32 33 21 34 35 23 36 37 1.3647 1.4088 1.0323 1.3142 1.4291 1.4499 1.4298 1.4354 1.4357 1.4317 1.4521 1.4272 1.4375 1.4352 1.4327 1.4035 1.0977 1.4379 1.3905 1.0964 1.4072 1.095 1.0922 1.3971 1.0967 1.398 1.0966 1.3918 1.0963 1.4373 1.3956 1.0967 1.3973 1.0967 1.0946 1.4315 1.0956 1.0953 1.4328 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 9 3 1 5 5 8 4 4 10 7 7 11 6 6 15 4 4 9 1 1 8 5 5 12 6 6 16 9 9 10 4 4 20 5 5 21 7 7 19 2 2 11 6 6 22 7 7 23 15 15 16 13 13 21 14 14 20 17 17 23 18 18 22 1 1 1 2 3 4 4 4 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 23 23 23 9 38 38 16 2 8 13 13 10 14 14 11 17 17 15 18 18 9 24 24 8 12 12 12 25 25 16 26 26 10 27 27 20 28 28 21 29 29 19 30 30 11 19 19 22 31 31 23 32 32 16 33 33 21 34 34 20 35 35 23 36 36 22 37 37 121.9847 117.2036 120.8117 114.5808 111.0781 119.2381 118.7522 122.0097 118.493 119.2388 122.2683 119.5545 118.6917 121.7538 118.6201 119.1457 122.2341 120.6689 119.0532 120.2779 119.0763 120.5837 120.3401 121.6841 118.7271 119.5887 120.5995 119.8313 119.5691 119.5758 118.8795 121.5446 120.7209 119.026 120.2531 120.7819 118.902 120.316 120.9037 118.9608 120.1356 125.8334 114.4268 119.7396 120.8496 118.8048 120.3456 120.7999 118.8749 120.3252 120.5825 121.6735 117.744 120.4588 120.0405 119.5008 120.0474 120.2963 119.6563 120.3271 120.1632 119.5097 120.1859 120.2337 119.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 38 3 3 38 38 16 3 3 8 8 13 13 5 5 13 13 5 5 8 8 4 4 14 14 4 4 10 10 11 11 17 17 7 7 17 17 7 7 11 11 6 6 18 18 6 6 15 15 4 4 24 24 1 1 8 8 5 5 25 25 6 6 26 26 4 4 28 28 5 5 29 29 7 7 30 30 2 2 11 11 6 6 31 31 7 7 32 32 13 13 34 34 17 17 36 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 3 3 9 9 9 9 3 16 16 5 5 5 5 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 7 7 7 7 11 11 11 11 17 17 17 17 15 15 15 15 18 18 18 18 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 2 2 8 12 8 12 1 11 19 10 14 10 14 9 24 9 24 20 28 20 28 12 25 12 25 21 29 21 29 15 18 15 18 16 26 16 26 22 31 22 31 19 30 19 30 23 32 23 32 1 12 1 12 10 27 10 27 9 27 9 27 2 19 2 19 21 34 21 34 20 35 20 35 16 33 16 33 15 33 15 33 23 36 23 36 22 37 22 37 14 35 14 35 18 37 18 179.8086 -0.1836 179.5016 -0.5064 -0.5065 179.4855 179.7081 -1.1178 179.0368 0.0086 179.9921 -179.9672 0.0164 -0.0208 -179.997 179.9541 -0.0221 0.0097 -179.9928 -179.9653 0.0322 0.0011 -179.9987 -179.9819 0.0183 -0.0266 -180.0006 179.9563 -0.0177 0.0559 -179.9824 -179.9419 0.0198 -0.0011 -179.9656 179.9967 0.0322 -0.031 -180.0 179.9712 0.0022 -0.0273 179.9324 -179.9877 -0.028 0.004 -179.9923 179.9643 -0.032 -179.9847 0.0232 -0.0088 -180.0009 179.9948 -0.008 -0.0132 179.9839 0.001 -179.996 -179.9992 0.0038 -179.9198 -0.0819 0.0448 179.8826 -0.0262 179.9897 179.9764 -0.0078 0.0106 -179.9819 179.9842 -0.0083 -0.0561 179.9656 179.9847 0.0064 179.9671 -0.0537 0.1115 -179.9093 0.0183 -179.9827 179.9868 -0.0142 -0.0173 179.986 179.9789 -0.0178 0.0161 -179.9913 180.0003 -0.0071 0.0063 -179.997 -179.9928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 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2.524183 3.951080 3.465605 5.425108 6.650217 3.442560 2.185748 2.171541 4.163297 1.092188 5.386325 4.679678 6.795784 4.429854 5.794966 7.902504 5.851395 6.202431 5.909630 7.176776 8.129392 4.350001 2.503430 3.238462 0.000000 5.050240 7.177052 6.378504 2.188783 3.474943 10.590248 11.392183 2.737215 4.134504 4.664765 9.163243 4.935871 1.096664 3.936338 10.869573 8.553068 11.397491 12.814071 9.518788 2.167571 3.451763 12.785480 13.446471 2.507847 5.620061 8.655579 6.007672 0.000000 6.313046 8.264292 6.979153 3.475603 2.184005 10.230148 11.489713 4.664671 4.922030 2.739997 9.003831 4.125652 3.936313 1.096640 11.594884 9.171263 10.407554 12.716735 10.543943 3.449260 2.169031 11.730018 12.827954 5.621895 2.509176 8.045274 4.841706 5.032976 0.000000 6.778695 4.570928 5.719369 10.516589 10.842045 3.474820 2.187535 9.186879 8.096460 9.883586 3.939867 8.505676 11.682572 12.243675 1.096266 3.453071 4.669147 2.741888 2.161250 12.955568 13.217203 4.926938 4.132824 9.139499 10.351522 5.034843 7.850244 11.647054 12.623057 0.000000 6.338023 5.167461 5.035005 9.073310 8.607434 2.188222 3.476551 8.278486 6.875419 7.224845 2.728694 6.247216 10.502638 9.696458 4.667158 4.130010 1.096683 3.936752 4.922296 11.372064 11.008328 2.167276 3.451369 8.896610 7.085181 2.509946 5.170837 10.997428 9.591347 5.623672 0.000000 8.448474 6.311935 7.191454 12.073207 12.137628 3.477527 2.184701 10.860252 9.611454 10.983990 4.668493 9.685345 13.359064 13.464730 2.739589 4.930954 3.936761 1.096692 4.125204 14.534610 14.586768 3.451291 2.168560 11.007757 11.226060 5.627793 8.826179 13.480792 13.661378 2.512516 5.033443 0.000000 4.628711 2.559527 3.866589 8.335174 8.864443 3.940687 3.462473 6.945505 6.023256 8.111705 3.434344 6.725877 9.395795 10.293926 2.176071 2.174599 5.378063 4.683000 1.094624 10.719605 11.130605 6.198621 5.908722 6.762062 8.770254 4.332677 6.317043 9.262802 10.819311 2.517011 5.993874 4.851187 0.000000 7.090652 9.293420 8.312803 3.455349 3.943001 12.395957 13.356525 4.667226 5.901512 5.378405 10.990389 6.202981 2.164439 3.437398 12.995109 10.592022 13.011036 14.747126 11.691109 1.095624 2.189545 14.405362 15.227082 4.832007 5.999272 10.313927 7.280511 2.498091 4.347266 13.846988 12.448346 15.503948 11.550472 0.000000 7.584007 9.739101 8.555557 3.951230 3.454433 12.249489 13.403616 5.380885 6.200831 4.675335 10.929819 5.905307 3.440898 2.167691 13.309784 10.852496 12.595510 14.710480 12.127583 2.190952 1.095281 13.955202 14.963773 6.003015 4.838622 10.069606 6.838277 4.348229 2.504074 14.272965 11.858970 15.588143 12.212467 2.512931 0.000000 8.669028 7.183372 7.321517 11.564143 11.104288 3.458043 3.946807 10.725831 9.323669 9.714270 4.663790 8.745770 12.990408 12.171240 5.381720 5.903382 2.164394 3.438986 6.194283 13.872115 13.495465 1.095553 2.190766 11.284174 9.523294 4.837555 7.670652 13.456151 12.017768 6.004756 2.500182 4.348351 7.276233 14.947712 14.328104 0.000000 9.527039 7.628004 8.172818 12.862460 12.645386 3.951687 3.454857 11.821699 10.463552 11.339011 5.378752 10.191526 14.241747 13.847489 4.674387 6.204354 3.439128 2.166614 5.898201 15.277097 15.096368 2.191510 1.095523 12.180101 11.339235 6.007156 9.187424 14.541930 13.846044 4.840848 4.348139 2.502661 6.839617 16.313494 16.013839 2.513215 0.000000 1.032254 2.329773 2.053321 4.066741 4.869497 6.056977 6.613345 2.641669 2.130776 4.570515 4.679216 3.411418 5.042272 6.277628 5.956873 3.756583 7.146051 8.045979 4.590801 6.383125 6.916238 8.453723 8.853719 2.427806 5.530517 4.567469 3.723587 4.935321 7.006943 6.711752 7.076850 8.620562 4.357517 7.193468 8.010841 9.307113 9.937597 0.000000 0.9274651 0.0794933 0.0732202 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14196 NPrTT= 73681 LenC2= 10860 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.769032206908 -933.667919010329 0.101113196579 -933.880147027237 -0.212228016908 -933.786875368616 0.093271658622 -934.084440962186 -0.297565593570 -934.087891937883 -0.003450975697 -934.097640438861 -0.009748500978 -934.099346954512 -0.001706515651 -934.099526376061 -0.000179421550 -934.099544940023 -0.000018563961 -934.099686501459 -0.000141561437 -934.099694321820 -0.000007820360 -934.099690538148 0.000003783672 -934.099697316418 -0.000006778270 -934.099697560024 -0.000000243606 -934.099697573816 -0.000000013792 -934.099697574135 -0.000000000319 -934.099697574175 -0.000000000040 -934.099697574164 0.000000000011 -934.099697574 19 9.302102304570e+02 -5.309435750856e+03 1.875902599054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. 3.57672156e-01 -5.71192972e-03 -3.69586070e-02 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 7 7 7 6 6 6 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 1 1 1 1 0.016600487 -0.013061865 -0.000865526 -0.026172257 0.032210840 0.006761368 0.012399573 -0.029808608 -0.004040193 0.001509959 0.016695444 0.000079427 0.000299008 -0.017121318 -0.000043759 0.013065839 -0.009217252 -0.006613675 -0.012333817 0.009999988 0.007570565 0.011119610 -0.003170852 -0.000665129 -0.019674419 0.010360158 0.000499471 0.013439672 -0.007062095 -0.000836355 -0.006149859 -0.012932752 -0.004532167 -0.017504110 0.006179633 0.000921142 -0.013703298 0.007699625 0.000855868 -0.015036660 -0.006597874 0.000906484 -0.015529276 -0.003785076 0.001467048 0.018371943 0.015618459 0.005306133 0.014553303 0.004145647 -0.000686013 0.005644847 0.014094301 0.006090059 0.013578286 0.003311762 -0.002443687 0.015863528 -0.006276956 -0.000971940 0.016491592 0.004318567 -0.000988727 -0.014568815 -0.007337963 -0.001150900 -0.008460955 -0.013436377 -0.005469022 -0.001151427 0.006801449 -0.000003065 -0.000707607 -0.003361130 0.000069717 0.004034444 -0.000841730 -0.001736373 -0.001336073 0.001386527 0.000225231 0.000785943 0.005456721 -0.000030994 -0.000228147 -0.004873091 0.000018597 -0.002723999 0.002574888 0.001969793 0.003208502 -0.003283151 -0.002296023 -0.003481642 0.003000897 0.002178654 0.002238549 0.001639478 0.000021025 0.003467146 0.002649108 -0.000218262 0.003580953 -0.003406773 -0.000217941 -0.000610483 -0.004116270 -0.002012404 -0.004756677 -0.000516497 0.000603793 -0.006123665 0.002064136 0.000277782 0.032210840 0.009104705 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.109526971777 -934.109606287773 -0.000079315996 -934.109607211809 -0.000000924037 -934.109659096095 -0.000051884285 -934.109661238756 -0.000002142662 -934.109645178788 0.000016059968 -934.109666180117 -0.000021001329 -934.109666970695 -0.000000790579 -934.109666971147 -0.000000000452 -934.109666971349 -0.000000000202 -934.109666971384 -0.000000000035 -934.109666971 11 9.293899000329e+02 -5.287539730881e+03 1.865423775158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224546 IEndB= 224546 NGot= 402653184 MDV= 402513139 LenX= 402513139 LenY= 402445098 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 V V V V V V V V V -14.080171 -14.071736 -14.029371 -9.964749 -9.938900 -9.925055 -9.920291 -9.919249 -9.917660 -9.915672 -9.915413 -9.913598 -9.911588 -9.910729 -9.910241 -9.909749 -9.908297 -9.908015 -9.907872 -9.907232 -9.906961 -9.906431 -9.905261 -0.993386 -0.863997 -0.800810 -0.792920 -0.758401 -0.741263 -0.712377 -0.702581 -0.693244 -0.671623 -0.662279 -0.648830 -0.618342 -0.586662 -0.570229 -0.553310 -0.549807 -0.540012 -0.538271 -0.504946 -0.479240 -0.467347 -0.461443 -0.453091 -0.449867 -0.414379 -0.407523 -0.407391 -0.405022 -0.397022 -0.389930 -0.386253 -0.377722 -0.373547 -0.371041 -0.363814 -0.359784 -0.348117 -0.345255 -0.331900 -0.329697 -0.320185 -0.310788 -0.304016 -0.297627 -0.291720 -0.291514 -0.268910 -0.259381 -0.251084 -0.226657 -0.210523 -0.204112 -0.199115 -0.178440 -0.101900 -0.073406 -0.061031 -0.036610 -0.027946 -0.015543 -0.004923 0.050978 0.056724 0.058953 0.091336 0.102859 0.105265 0.110675 0.113720 0.117733 0.123636 0.124926 0.128926 0.131448 0.131829 0.136228 0.137756 0.148864 0.156679 0.171235 0.176986 0.183397 0.185705 0.192726 0.207027 0.213011 0.216609 0.224289 0.227246 0.234177 0.240538 0.251930 0.254528 0.258340 0.258684 0.264422 0.266535 0.280375 0.286158 0.291470 0.298882 0.299696 0.303612 0.305178 0.326473 0.331629 0.338315 0.341079 0.345561 0.348369 0.349677 0.351290 0.354731 0.355959 0.361236 0.362537 0.364766 0.369082 0.372315 0.376166 0.381141 0.389719 0.395855 0.398746 0.400757 0.402020 0.402159 0.407303 0.409601 0.412900 0.417836 0.419960 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192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.15919 0.83097 0.83398 0.74898 0.92901 0.99777 1.16079 0.08864 0.22643 0.42985 1.15988 0.83010 0.89403 0.83861 0.89882 1.08197 0.88722 0.05673 0.22636 0.29554 1.16004 0.82996 0.91005 0.87572 0.83856 1.10976 0.86001 -0.01874 0.18536 0.25782 1.17436 0.81384 0.75628 0.44053 0.92367 0.90576 0.77488 -0.10408 -0.28347 0.17885 1.17434 0.81387 0.75499 0.44450 0.92330 0.90221 0.78536 -0.06224 -0.30291 0.18359 1.17436 0.81381 0.75493 0.45338 0.91844 0.90941 0.77677 -0.21675 -0.16665 0.18330 1.17436 0.81385 0.75656 0.44693 0.91918 0.90760 0.77768 -0.19168 -0.16762 0.17988 1.17428 0.81403 0.74082 0.59054 0.90794 0.92151 0.81186 0.19176 0.21638 0.26892 1.17437 0.81409 0.76650 0.29176 0.86263 0.90609 0.81251 -0.10036 -0.20536 0.17725 1.17439 0.81399 0.75232 0.56152 0.91764 0.93367 0.75933 0.05078 0.18305 0.24652 1.17432 0.81396 0.74725 0.58319 0.93016 0.91944 0.77753 0.11471 0.19546 0.23883 1.17433 0.81409 0.74857 0.55994 0.96036 0.88614 0.78296 0.13413 0.10728 0.23468 1.17437 0.81404 0.75232 0.54737 0.91298 0.92919 0.77264 0.06325 0.19757 0.25179 1.17439 0.81402 0.75360 0.54729 0.91857 0.92869 0.76415 0.07055 0.19153 0.24726 1.17437 0.81402 0.75212 0.54826 0.93667 0.90966 0.76951 0.16714 0.08734 0.24326 1.17439 0.81403 0.76676 0.36646 0.84467 0.92578 0.80901 -0.01290 -0.04664 0.20373 1.17438 0.81402 0.75334 0.54718 0.93603 0.90730 0.76766 0.14349 0.12030 0.24389 1.17438 0.81402 0.75304 0.54792 0.91829 0.92489 0.76920 0.10252 0.15931 0.24678 1.17439 0.81404 0.75269 0.56348 0.92207 0.92563 0.76361 0.05167 0.17281 0.23494 1.17442 0.81415 0.75504 0.53078 0.93909 0.90552 0.75824 0.12201 0.00706 0.23316 1.17441 0.81416 0.75382 0.53105 0.93530 0.90553 0.76540 0.09778 0.02844 0.23972 1.17441 0.81415 0.75440 0.53056 0.91692 0.92322 0.76447 -0.01652 0.14216 0.23998 1.17441 0.81416 0.75478 0.53031 0.93475 0.90559 0.76307 0.13800 -0.00534 0.23064 0.51386 0.25285 0.51524 0.24683 0.51191 0.22405 0.51176 0.22029 0.51603 0.24724 0.51594 0.24312 0.51552 0.24758 0.51579 0.24601 0.51580 0.24570 0.51262 0.23979 0.51603 0.25555 0.51590 0.25491 0.51607 0.25599 0.51600 0.25604 0.48501 0.20811 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C 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 H H H H -0.405606 -0.169235 -0.008519 0.419382 0.382992 0.398991 0.383268 -0.638031 0.500524 -0.393197 -0.494837 -0.402485 -0.415526 -0.410049 -0.402352 0.154711 -0.407603 -0.410369 -0.375332 -0.239475 -0.245600 -0.243742 -0.240361 0.233297 0.237926 0.264040 0.267952 0.236730 0.240934 0.236894 0.238199 0.238494 0.247583 0.228422 0.229197 0.227945 0.227965 0.306876 0.00000 4.01661391e-01 -2.94365393e-02 -2.22954221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0209 -0.0748 -0.0567 1.0252 -108.3597 -115.9796 -141.9556 2.5851 -0.4665 6.5199 13.7386 6.1187 -19.8573 2.5851 -0.4665 6.5199 -8.2918 -3.9877 -11.7676 8.9445 1.9989 -3.4792 -2.2827 3.5402 -7.0635 0.5945 -14893.9822 -1403.7824 -268.7340 100.5707 146.5616 116.8107 -113.3838 281.4088 -190.5114 -2751.7846 -3227.3131 -315.6346 120.3935 76.2431 28.9024 0 -934.109667 9.598E-9 4.254E-5 10.2143202,4.5490911,-14.7634113,1.921968,-0.3467981,4.8474151 C01 [X(C20H15N3)] 0.4016614 -0.0294365 -0.0222954 @ -0.000124635 -0.000030099 0.000007915 0.000225943 0.000055127 -0.000001195 -0.000056814 -0.000108153 -0.000021379 0.000011568 0.000061961 0.000013028 -0.000042461 -0.000060762 -0.000013107 -0.000003272 -0.000071935 -0.000015642 -0.000011866 0.000032716 0.000010697 0.000040935 0.000003874 0.000001891 -0.000061883 0.000010352 -0.000005423 0.000099404 -0.000034516 -0.000014291 0.000052556 -0.000057700 -0.000009636 -0.000096469 0.000036479 0.000006716 -0.000050485 0.000026976 0.000008321 -0.000036681 -0.000030026 -0.000009454 -0.000064959 -0.000007487 0.000000410 -0.000071998 0.000096313 0.000031414 0.000089386 0.000039709 0.000006301 0.000012496 0.000076191 0.000015040 0.000081215 -0.000012707 -0.000002261 0.000052186 -0.000011441 -0.000004631 0.000038194 0.000010637 -0.000001283 -0.000076652 -0.000019232 -0.000004828 -0.000014487 -0.000059525 -0.000014477 -0.000004883 0.000025471 0.000010024 -0.000005401 -0.000011370 -0.000005567 0.000019821 -0.000003225 -0.000005847 -0.000014641 0.000013596 0.000006557 -0.000003435 0.000018138 0.000006959 -0.000006717 -0.000018126 -0.000008092 -0.000013011 0.000003653 0.000011073 0.000011965 -0.000011439 -0.000006313 -0.000012149 0.000015215 0.000008540 0.000020263 0.000007572 0.000002941 0.000015856 -0.000002442 -0.000002113 0.000018657 -0.000006615 -0.000006035 -0.000009887 -0.000011458 -0.000005121 -0.000016985 -0.000006133 -0.000002939 0.000009325 0.000040408 0.000011809 282.23409999999984 AuxInfo=1/0/N:21,23,20,22,14,18,13,17,10,15,12,19,8,11,5,7,4,6,9,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:38NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s6;s4;s1s8;s5;s6;s9s10;s4;s5;s7;s2s11;s6;s7;s15s16;s13;s14s20;s17;s18s22;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290157 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:21,23,20,22,14,18,13,17,10,15,12,19,8,11,5,7,4,6,9,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:38NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s6;s4;s1s8;s5;s6;s9s10;s4;s5;s7;s2s11;s6;s7;s15s16;s13;s14s20;s17;s18s22;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16927.inp" -scrdir="/scratch/" chk=000290157-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 000290157 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 14 14 14 12 12 12 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 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000056 0.093434 0.028130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.455106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1558.6164204277 260 612 260 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:21,23,20,22,14,18,13,17,10,15,12,19,8,11,5,7,4,6,9,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:38NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s6;s4;s1s8;s5;s6;s9s10;s4;s5;s7;s2s11;s6;s7;s15s16;s13;s14s20;s17;s18s22;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.209027 0.000000 1.364748 1.314221 0.000000 3.741078 5.945801 4.886662 0.000000 4.263340 6.345230 5.123669 1.449889 0.000000 5.583931 3.810599 4.224901 8.940848 8.825388 0.000000 6.343034 4.283594 5.049216 9.915147 9.953623 1.452133 0.000000 2.424186 4.626658 3.688094 1.429837 2.484309 7.871623 8.734090 0.000000 1.408843 3.540860 2.425751 2.462043 2.854524 6.521507 7.456365 1.403545 0.000000 3.733479 5.552517 4.254062 2.479856 1.435749 7.596137 8.803114 2.833241 2.444394 0.000000 4.161923 2.525322 2.800228 7.535632 7.486236 1.427151 2.487949 6.446463 5.103717 6.316054 0.000000 2.472632 4.166835 2.864496 2.859233 2.468247 6.357281 7.500764 2.465050 1.437925 1.390548 5.024753 0.000000 4.930319 7.130328 6.173190 1.435438 2.482920 10.304804 11.222117 2.506145 3.785007 3.786055 8.888484 4.294315 0.000000 5.694719 7.768571 6.531990 2.485884 1.431657 10.100047 11.280636 3.787255 4.285985 2.511138 8.798653 3.783920 2.839675 0.000000 5.904589 3.706057 4.761481 9.617854 9.864816 2.482961 1.435210 8.328036 7.172151 8.859136 2.843601 7.491429 10.833569 11.252348 0.000000 3.518239 1.429093 2.309115 7.186005 7.408368 2.462041 2.860213 5.935321 4.730069 6.431449 1.407224 5.052896 8.438842 8.799989 2.457357 0.000000 6.532371 5.026262 5.176296 9.584091 9.260073 1.437503 2.485851 8.660617 7.266544 7.925452 2.502498 6.830993 10.994008 10.427997 3.789735 3.785808 0.000000 7.763933 5.716242 6.455217 11.298114 11.272506 2.487549 1.432716 10.143230 8.846114 10.071437 3.789248 8.807361 12.622395 12.569305 2.511180 4.292624 2.840069 0.000000 4.617519 2.409767 3.588051 8.355533 8.708708 2.846751 2.459441 7.028114 5.940634 7.806069 2.460245 6.418294 9.526750 10.119907 1.391817 1.437308 4.283905 3.779171 0.000000 6.177668 8.386668 7.348524 2.461973 2.847441 11.375301 12.374179 3.778332 4.923954 4.282784 9.979786 5.131696 1.397087 2.451019 12.071975 9.645932 11.953582 13.751922 10.794711 0.000000 6.503728 8.670834 7.506441 2.856026 2.460196 11.285495 12.404092 4.285623 5.130028 3.784402 9.942750 4.928439 2.455301 1.397985 12.266640 9.810388 11.698244 13.730496 11.066522 1.431466 0.000000 7.886814 6.258098 6.524447 10.979703 10.640880 2.464100 2.851338 10.048500 8.657068 9.292886 3.775046 8.220614 12.389406 11.788085 4.286179 4.926122 1.395645 2.453282 5.123089 13.346276 13.071922 0.000000 8.432524 6.551506 7.077585 11.774558 11.580153 2.856241 2.460750 10.726848 9.370629 10.288985 4.283259 9.120934 13.150363 12.799573 3.783945 5.132947 2.453584 1.397306 4.920148 14.194323 14.034853 1.432779 0.000000 2.656819 4.695913 4.020125 2.184913 3.476253 8.240084 8.949676 1.097719 2.174524 3.930959 6.818546 3.462941 2.735939 4.667145 8.372706 6.094495 9.165962 10.378992 7.015054 4.126722 4.925779 10.531563 11.086276 0.000000 4.623025 6.228607 4.914519 3.470520 2.185590 7.770207 9.071344 3.929677 3.440360 1.096437 6.600726 2.154402 4.664165 2.738429 9.292046 6.932420 7.900540 10.256751 8.350053 4.921089 4.130080 9.221126 10.326248 5.027396 0.000000 3.845124 2.791851 2.525995 6.870417 6.659488 2.188755 3.481953 5.918674 4.525696 5.409511 1.095030 4.194983 8.268639 7.915838 3.938580 2.167996 2.741952 4.672677 3.452609 9.271480 9.118129 4.131453 4.929709 6.446664 5.599122 0.000000 2.694468 3.816303 2.524183 3.951080 3.465605 5.425109 6.650218 3.442559 2.185748 2.171541 4.163297 1.092188 5.386324 4.679678 6.795784 4.429854 5.794966 7.902504 5.851395 6.202430 5.909630 7.176776 8.129392 4.350001 2.503430 3.238462 0.000000 5.050240 7.177052 6.378504 2.188783 3.474943 10.590248 11.392183 2.737216 4.134504 4.664764 9.163243 4.935871 1.096663 3.936338 10.869574 8.553069 11.397491 12.814071 9.518788 2.167571 3.451762 12.785480 13.446470 2.507847 5.620061 8.655579 6.007671 0.000000 6.313047 8.264292 6.979153 3.475603 2.184006 10.230148 11.489713 4.664672 4.922031 2.739997 9.003831 4.125652 3.936314 1.096641 11.594884 9.171264 10.407554 12.716735 10.543942 3.449261 2.169031 11.730018 12.827954 5.621895 2.509176 8.045274 4.841705 5.032977 0.000000 6.778694 4.570928 5.719370 10.516589 10.842045 3.474820 2.187536 9.186879 8.096461 9.883586 3.939867 8.505676 11.682572 12.243675 1.096266 3.453071 4.669147 2.741888 2.161250 12.955568 13.217204 4.926938 4.132824 9.139499 10.351522 5.034843 7.850245 11.647055 12.623057 0.000000 6.338023 5.167462 5.035005 9.073310 8.607435 2.188221 3.476551 8.278486 6.875419 7.224846 2.728693 6.247217 10.502638 9.696459 4.667157 4.130010 1.096683 3.936751 4.922296 11.372063 11.008329 2.167275 3.451368 8.896610 7.085181 2.509946 5.170837 10.997428 9.591347 5.623672 0.000000 8.448474 6.311936 7.191454 12.073207 12.137629 3.477528 2.184701 10.860252 9.611455 10.983991 4.668493 9.685345 13.359064 13.464731 2.739589 4.930954 3.936761 1.096693 4.125205 14.534610 14.586768 3.451291 2.168560 11.007758 11.226060 5.627793 8.826179 13.480793 13.661378 2.512517 5.033442 0.000000 4.628710 2.559528 3.866589 8.335175 8.864443 3.940687 3.462474 6.945504 6.023256 8.111705 3.434345 6.725877 9.395795 10.293926 2.176071 2.174599 5.378064 4.683000 1.094624 10.719605 11.130606 6.198621 5.908722 6.762062 8.770254 4.332677 6.317043 9.262803 10.819312 2.517011 5.993874 4.851188 0.000000 7.090652 9.293420 8.312802 3.455348 3.943001 12.395957 13.356525 4.667226 5.901512 5.378404 10.990389 6.202981 2.164439 3.437397 12.995108 10.592022 13.011035 14.747125 11.691108 1.095624 2.189545 14.405362 15.227081 4.832006 5.999272 10.313926 7.280510 2.498090 4.347267 13.846988 12.448345 15.503948 11.550472 0.000000 7.584007 9.739100 8.555556 3.951229 3.454433 12.249489 13.403616 5.380885 6.200831 4.675335 10.929820 5.905306 3.440898 2.167691 13.309783 10.852496 12.595510 14.710480 12.127583 2.190952 1.095280 13.955201 14.963772 6.003015 4.838622 10.069606 6.838277 4.348229 2.504074 14.272965 11.858970 15.588143 12.212467 2.512931 0.000000 8.669028 7.183373 7.321517 11.564143 11.104289 3.458042 3.946807 10.725831 9.323670 9.714270 4.663789 8.745770 12.990407 12.171241 5.381720 5.903382 2.164393 3.438985 6.194282 13.872115 13.495465 1.095553 2.190766 11.284174 9.523293 4.837555 7.670653 13.456151 12.017768 6.004755 2.500181 4.348350 7.276234 14.947712 14.328104 0.000000 9.527039 7.628004 8.172818 12.862459 12.645386 3.951687 3.454857 11.821699 10.463552 11.339011 5.378751 10.191526 14.241746 13.847489 4.674387 6.204354 3.439127 2.166614 5.898201 15.277097 15.096368 2.191510 1.095523 12.180101 11.339234 6.007155 9.187424 14.541930 13.846044 4.840847 4.348138 2.502661 6.839617 16.313493 16.013838 2.513215 0.000000 1.032253 2.329773 2.053321 4.066741 4.869497 6.056976 6.613345 2.641668 2.130775 4.570515 4.679216 3.411417 5.042271 6.277628 5.956872 3.756583 7.146051 8.045978 4.590800 6.383125 6.916238 8.453722 8.853718 2.427807 5.530516 4.567469 3.723586 4.935322 7.006944 6.711752 7.076850 8.620562 4.357517 7.193467 8.010841 9.307112 9.937596 0.000000 C20H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:21,23,20,22,14,18,13,17,10,15,12,19,8,11,5,7,4,6,9,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2/rA:38NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;;s4;;s6;s4;s1s8;s5;s6;s9s10;s4;s5;s7;s2s11;s6;s7;s15s16;s13;s14s20;s17;s18s22;s8;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9274651 0.0794933 0.0732202 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= 14196 NPrTT= 73681 LenC2= 10860 LenP2D= 34375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -933.788022792076 -933.616892607156 0.171130184920 -933.895695564060 -0.278802956904 -934.072764654461 -0.177069090401 -934.094512194064 -0.021747539603 -934.109048595808 -0.014536401744 -934.109350441075 -0.000301845267 -934.109710419949 -0.000359978873 -934.109747079724 -0.000036659776 -934.109749346394 -0.000002266670 -934.109716694143 0.000032652251 -934.109726400832 -0.000009706689 -934.109724301556 0.000002099276 -934.109726500950 -0.000002199394 -934.109726600381 -0.000000099431 -934.109726601233 -0.000000000852 -934.109726601229 0.000000000004 -934.109726601288 -0.000000000059 -934.109726601 18 9.293894818009e+02 -5.287538614380e+03 1.865422985550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224974 IEndB= 224974 NGot= 402653184 MDV= 402512711 LenX= 402512711 LenY= 402444670 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652540 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= 640000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.75D+03 4.20D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.50D+02 4.48D+00. 114 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.12D+00 1.20D-01. 114 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 9.35D-04 3.09D-03. 93 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.39D-07 4.26D-05. 17 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.43D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.42D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 652.720 17.182 254.254 0.811 0.197 88.822 1227.970 51.308 587.539 2.550 0.568 132.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3709.100S 2018-04-12T16:08:41.000+02:00 -14.08017 -14.07174 -14.02937 -9.96474 -9.93893 -9.92505 -9.92028 -9.91927 -9.91768 -9.91567 -9.91542 -9.91359 -9.91158 -9.91073 -9.91024 -9.90974 -9.90832 -9.90804 -9.90789 -9.90725 -9.90698 -9.90646 -9.90529 -0.99339 -0.86400 -0.80081 -0.79293 -0.75841 -0.74127 -0.71238 -0.70259 -0.69325 -0.67162 -0.66228 -0.64884 -0.61835 -0.58666 -0.57024 -0.55331 -0.54981 -0.54002 -0.53827 -0.50495 -0.47924 -0.46734 -0.46146 -0.45310 -0.44987 -0.41438 -0.40753 -0.40739 -0.40503 -0.39703 -0.38994 -0.38625 -0.37772 -0.37356 -0.37104 -0.36382 -0.35979 -0.34813 -0.34526 -0.33190 -0.32971 -0.32019 -0.31079 -0.30402 -0.29763 -0.29173 -0.29153 -0.26892 -0.25939 -0.25109 -0.22666 -0.21053 -0.20412 -0.19912 -0.17844 -0.10191 -0.07341 -0.06104 -0.03662 -0.02796 -0.01554 -0.00493 0.05098 0.05672 0.05895 0.09134 0.10290 0.10520 0.11067 0.11372 0.11772 0.12362 0.12492 0.12893 0.13143 0.13182 0.13621 0.13775 0.14886 0.15667 0.17122 0.17696 0.18336 0.18570 0.19270 0.20699 0.21301 0.21660 0.22423 0.22723 0.23416 0.24051 0.25190 0.25451 0.25846 0.25869 0.26417 0.26652 0.28033 0.28615 0.29158 0.29882 0.29953 0.30357 0.30514 0.32644 0.33160 0.33833 0.34103 0.34555 0.34833 0.34966 0.35127 0.35473 0.35592 0.36120 0.36245 0.36471 0.36905 0.37234 0.37613 0.38114 0.38983 0.39568 0.39873 0.40078 0.40204 0.40217 0.40728 0.40955 0.41289 0.41782 0.41997 0.42196 0.42400 0.42919 0.42931 0.44281 0.44836 0.46104 0.46931 0.47903 0.48404 0.48584 0.49928 0.50331 0.51189 0.53887 0.54283 0.55188 0.56499 0.57114 0.57437 0.57838 0.58667 0.60381 0.61240 0.62467 0.62781 0.63372 0.64570 0.64993 0.65807 0.66783 0.68538 0.70455 0.72235 0.72599 0.75473 0.76534 0.77340 0.78458 0.80298 0.81522 0.82787 0.84954 0.89684 0.89920 0.91346 0.92473 0.95633 0.96020 0.96368 0.96680 0.97131 0.98646 0.99201 1.00879 1.01805 1.02607 1.04691 1.06360 1.08320 1.11858 1.12588 1.13027 1.14860 1.15951 1.16993 1.20277 1.22046 1.22657 1.26025 1.28364 1.28958 1.30612 1.33151 1.33886 1.41879 1.43001 1.46440 1.47045 1.50728 1.53698 22.24777 22.25982 22.46117 22.47230 22.55145 22.56433 22.56561 22.56786 22.57879 22.58886 22.67014 22.67273 22.68713 22.69069 22.73242 22.73791 22.75367 22.76189 22.78108 22.79095 31.38127 31.51746 31.57598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 N N N C C C 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 H H H H -0.405619 -0.169238 -0.008477 0.419277 0.382953 0.398839 0.383135 -0.637907 0.500603 -0.393215 -0.494941 -0.402579 -0.415518 -0.409998 -0.402266 0.154720 -0.407552 -0.410322 -0.375354 -0.239400 -0.245644 -0.243734 -0.240346 0.233294 0.237928 0.264068 0.267952 0.236734 0.240939 0.236901 0.238201 0.238495 0.247611 0.228398 0.229219 0.227977 0.227983 0.306881 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 N N N C C C C C C C C C C C C C C C C C C C C -0.098738 -0.169238 -0.008477 0.419277 0.382953 0.398839 0.383135 -0.404613 0.500603 -0.155287 -0.230872 -0.134627 -0.178784 -0.169059 -0.165364 0.154720 -0.169351 -0.171828 -0.127743 -0.011002 -0.016424 -0.015757 -0.012363 0.00000 -4.02752520e-01 2.54919406e-02 -4.26225188e-03 6.52720142e+02 1.71824191e+01 2.54253570e+02 8.11064249e-01 1.96912551e-01 8.88221570e+01 -0.0009 -0.0004 0.0007 2.3770 6.5812 7.5947 17.9387 26.7669 36.0137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8229 26.7555 35.9096 70.9739 125.0503 132.3844 176.4052 182.8468 195.7387 203.4139 209.8121 290.2708 305.3745 342.8045 358.2255 400.6816 406.8753 415.9714 462.9383 475.1461 477.1704 510.2716 514.1160 533.1487 540.8660 558.0934 608.8419 624.5671 635.7364 652.6784 663.5783 717.8711 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