Gaussian 09 GINC-KIMIK2025 CBGUSER 000029454 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.16319999999996 0 1 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8447.inp" -scrdir="/scratch/" chk=000029454.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029454 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 16 3 6 9 10 11 28 4 7 17 5 18 19 6 20 21 22 23 8 10 11 12 24 25 26 27 13 14 29 15 16 15 30 31 32 33 34 1.4767 1.4631 1.4573 1.3691 1.3766 1.0103 1.54 1.5142 1.0985 1.5222 1.0952 1.0971 1.5155 1.0941 1.0972 1.0974 1.0944 1.4228 1.3756 1.3965 1.4091 1.0956 1.096 1.0952 1.0814 1.3994 1.3997 1.0861 1.3979 1.4924 1.3934 1.0868 1.0879 1.0951 1.0935 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 6 10 10 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 1 1 1 24 24 25 2 2 7 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 13 13 13 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 9 9 11 28 28 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 10 10 11 12 12 24 25 26 25 26 26 7 27 27 8 13 13 14 29 29 15 16 16 15 30 30 14 31 31 32 33 34 33 34 34 106.364 113.2086 112.0953 110.1723 124.5668 125.2609 104.6895 112.6672 109.9666 112.6915 107.1344 109.4686 105.1582 114.5435 109.4342 110.8348 109.342 107.4598 103.6555 112.2292 109.839 112.5574 110.4098 108.1149 101.9344 111.8851 112.1075 110.2163 111.6102 108.971 126.5041 125.7534 107.7426 107.0505 134.1742 118.7753 110.3038 112.341 110.7454 108.2095 106.7717 108.2697 107.9152 120.4006 131.6842 107.1194 130.2192 122.6614 119.1951 121.1351 119.6697 117.5483 122.8238 119.6278 120.7768 119.5189 119.7043 121.043 120.0136 118.9434 110.0466 112.6418 110.0868 107.6687 108.7165 107.5591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 3 6 6 6 11 11 28 28 10 10 28 28 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 10 10 3 3 8 8 7 7 12 12 7 7 11 11 2 2 8 8 8 8 29 29 11 11 16 16 11 11 11 15 15 15 12 12 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 4 7 17 4 7 17 5 22 23 5 22 23 24 25 26 24 25 26 7 27 7 27 8 13 8 13 5 18 19 5 18 19 5 18 19 8 10 8 10 8 10 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 27 2 27 2 13 2 13 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 32 33 34 32 33 34 13 31 13 31 -28.3011 -151.0985 86.4886 -151.8363 85.3663 -37.0467 42.4849 -75.2599 161.9671 166.712 48.9673 -73.8057 -179.3647 59.8189 -61.3856 60.3099 -60.5065 178.2891 -0.0018 179.9929 179.993 -0.0123 -0.0055 179.9871 179.9998 -0.0077 2.8265 -119.0985 120.1788 125.6081 3.6831 -117.0396 -113.9317 124.1434 3.4207 -122.37 57.6031 119.4339 -60.593 0.3226 -179.7043 22.3164 144.0354 -95.6644 146.6191 -91.6619 28.6384 -95.0986 26.6204 146.9207 -39.3942 79.5414 -159.2269 -160.8935 -41.9579 79.2738 78.1895 -162.8749 -41.6432 179.9655 -0.0412 -0.0115 179.9817 -179.9691 0.0371 0.0082 -179.9856 0.0103 -179.9829 -179.9842 0.0226 179.995 0.0263 -0.0123 -179.981 179.9976 -0.0536 -0.0108 179.938 -0.0089 -179.9839 179.9603 -0.0148 -0.0111 179.9751 -179.9617 0.0245 -118.8663 1.284 121.3228 61.0815 -178.7682 -58.7294 0.021 -179.9653 179.996 0.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8089 LenP2D= 26984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.98D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00230 0.00461 0.00573 0.00858 0.00946 0.01355 0.01594 0.01910 0.01973 0.02033 0.02046 0.02098 0.02134 0.02145 0.02198 0.02299 0.02570 0.02666 0.03279 0.03498 0.04567 0.04719 0.05123 0.05244 0.05583 0.06128 0.06476 0.06906 0.07082 0.07119 0.07183 0.07275 0.07296 0.07541 0.08280 0.09375 0.10553 0.13706 0.15513 0.15698 0.15941 0.15968 0.15986 0.16001 0.16004 0.16005 0.16016 0.16134 0.16192 0.16590 0.18835 0.20810 0.22082 0.23448 0.24105 0.24672 0.24956 0.25110 0.25712 0.27429 0.27929 0.29997 0.31738 0.32471 0.33672 0.33832 0.33954 0.34021 0.34053 0.34140 0.34172 0.34215 0.34238 0.34290 0.34323 0.34376 0.34430 0.34945 0.35121 0.35226 0.35285 0.35369 0.36097 0.36852 0.38791 0.40189 0.41813 0.43949 0.45408 0.45930 0.46054 0.46504 0.47658 0.49917 0.50529 RFO step: Lambda=-1.35651812D-07. 1 2 3 0.00100956 0.00000136 0.00000000 0.00000188 0.00000131 0.00000131 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 A60 A61 A62 A63 A64 A65 A66 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 2.82376 2.80041 2.78193 2.65408 2.64798 1.92197 2.96937 2.85080 2.12214 2.95196 2.08301 2.08649 2.91964 2.08647 2.08548 2.12019 2.08837 2.74609 2.63528 2.72074 2.68665 2.08809 2.11709 2.08528 2.05550 2.68008 2.65887 2.07081 2.66788 2.86729 2.69761 2.07106 2.07297 2.09467 2.09440 2.08418 1.84688 1.99748 1.99743 1.90664 2.18706 2.18905 1.80968 1.96194 1.91812 2.00060 1.88323 1.88773 1.84115 1.92272 1.92384 1.94414 1.95561 1.87697 1.81655 1.96799 1.92337 1.95416 1.91709 1.88443 1.80185 1.94910 1.93170 1.92346 1.97774 1.88080 2.21437 2.20444 1.86361 1.87527 2.33448 2.07344 1.91766 1.96988 1.91330 1.88663 1.88982 1.88458 1.91141 2.13117 2.24058 1.86785 2.26120 2.15414 2.06977 2.10862 2.10480 2.02271 2.12017 2.14031 2.11669 2.09101 2.07549 2.12962 2.07354 2.08003 1.95032 1.94918 1.93722 1.87393 1.87444 1.87493 -0.63103 -2.80146 1.37829 -2.84690 1.26586 -0.83758 0.75825 -1.30788 2.87988 2.97415 0.90802 -1.18740 -3.08397 1.09220 -1.00914 1.06325 -1.04377 3.13807 -0.00001 -3.13476 3.11138 -0.02338 -0.00117 3.13943 -3.11251 0.02809 0.25698 -1.84314 2.37143 2.40211 0.30198 -1.76663 -1.77702 2.40604 0.33743 -2.68468 0.50479 1.53776 -1.55595 -0.56382 2.62566 0.18495 2.30658 -1.86965 2.27095 -1.89060 0.21635 -1.90869 0.21294 2.31990 -0.56535 1.51856 -2.65561 -2.69615 -0.61224 1.49677 1.49358 -2.70570 -0.59668 -3.10316 0.03918 -0.00187 3.14047 3.10276 -0.04622 0.00117 3.13537 0.00186 -3.13881 -3.14035 0.00216 3.13711 -0.00567 -0.00367 3.13673 -3.14006 0.00272 0.00039 -3.14001 0.00278 -3.14000 -3.13763 0.00278 -0.00140 3.14112 3.13899 -0.00168 -1.03654 1.06294 -3.12846 2.10633 -2.07738 0.01440 -0.00017 3.14049 -3.14059 0.00008 0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00006 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00030 -0.00018 -0.00013 0.00002 -0.00001 -0.00001 0.00009 0.00008 0.00006 0.00005 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00008 0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00004 0.00035 0.00014 0.00027 0.00004 -0.00001 0.00005 0.00002 -0.00002 0.00019 0.00007 -0.00002 -0.00022 0.00000 0.00005 -0.00009 0.00008 -0.00015 0.00010 0.00002 -0.00013 0.00008 0.00001 0.00000 0.00001 -0.00002 0.00013 -0.00009 0.00011 -0.00009 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00007 0.00003 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00008 0.00010 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00008 -0.00006 0.00001 0.00003 -0.00004 0.00000 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0.00000 -0.00003 0.00010 0.00018 0.00015 0.00029 -0.00091 -0.00094 -0.00082 -0.00084 -0.00100 -0.00103 -0.00011 -0.00014 -0.00015 -0.00009 -0.00012 -0.00013 -0.00025 -0.00028 -0.00029 0.00007 0.00010 0.00004 0.00006 0.00009 0.00003 0.00008 0.00011 0.00005 0.00032 0.00020 0.00034 0.00022 0.00035 0.00006 0.00034 0.00005 -0.00089 -0.00032 -0.00079 -0.00022 0.00059 0.00027 0.00046 0.00014 0.00052 -0.00016 -0.00019 -0.00088 -0.00030 -0.00023 0.00002 0.00009 0.00036 0.00038 0.00105 0.00107 -0.00162 -0.00144 -0.00149 -0.00235 -0.00217 -0.00223 -0.00012 -0.00014 -0.00020 -0.00021 -0.00014 -0.00012 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00010 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00002 0.00010 -0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00006 0.00012 -0.00003 0.00000 0.00001 -0.00008 -0.00001 0.00006 0.00030 0.00022 0.00004 0.00004 0.00000 0.00010 -0.00002 -0.00006 0.00008 0.00005 0.00008 -0.00013 0.00007 0.00004 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-0.00086 0.00013 -0.00107 -0.00008 0.00006 -0.00011 0.00033 0.00017 0.00099 0.00071 -0.00024 -0.00051 -0.00027 -0.00008 -0.00010 0.00008 0.00031 0.00017 0.00059 0.00045 -0.00317 -0.00303 -0.00307 -0.00346 -0.00332 -0.00336 -0.00007 0.00007 -0.00025 -0.00011 2.82362 2.80029 2.78188 2.65409 2.64798 1.92195 2.96939 2.85090 2.12217 2.95199 2.08304 2.08649 2.91965 2.08648 2.08549 2.12018 2.08842 2.74612 2.63526 2.72084 2.68661 2.08810 2.11711 2.08527 2.05550 2.68005 2.65889 2.07081 2.66794 2.86741 2.69758 2.07106 2.07298 2.09458 2.09439 2.08424 1.84718 1.99770 1.99747 1.90669 2.18707 2.18915 1.80966 1.96188 1.91820 2.00065 1.88332 1.88760 1.84122 1.92275 1.92382 1.94421 1.95549 1.87694 1.81655 1.96790 1.92345 1.95415 1.91713 1.88441 1.80188 1.94924 1.93160 1.92353 1.97766 1.88074 2.21434 2.20450 1.86360 1.87528 2.33445 2.07345 1.91760 1.96990 1.91332 1.88660 1.88985 1.88459 1.91142 2.13111 2.24063 1.86779 2.26128 2.15412 2.06978 2.10859 2.10482 2.02271 2.12031 2.14017 2.11668 2.09103 2.07548 2.12964 2.07352 2.08003 1.95016 1.94941 1.93727 1.87399 1.87442 1.87474 -0.63053 -2.80097 1.37892 -2.84683 1.26591 -0.83738 0.75786 -1.30844 2.87937 2.97430 0.90801 -1.18737 -3.08359 1.09264 -1.00874 1.06300 -1.04395 3.13784 -0.00102 -3.13518 3.11603 -0.01813 -0.00002 3.13951 -3.11704 0.02249 0.25654 -1.84374 2.37087 2.40161 0.30134 -1.76725 -1.77758 2.40532 0.33674 -2.68378 0.50482 1.53869 -1.55590 -0.56293 2.62567 0.18511 2.30667 -1.86958 2.27124 -1.89038 0.21655 -1.90848 0.21309 2.32002 -0.56516 1.51896 -2.65528 -2.69584 -0.61172 1.49722 1.49389 -2.70517 -0.59624 -3.10364 0.03896 -0.00160 3.14099 3.10393 -0.04569 0.00161 3.13518 0.00100 -3.13869 -3.14142 0.00208 3.13716 -0.00578 -0.00334 3.13690 -3.13907 0.00343 0.00015 -3.14053 0.00251 -3.14008 -3.13773 0.00285 -0.00109 3.14129 3.13958 -0.00123 -1.03971 1.05992 -3.13153 2.10286 -2.08070 0.01104 -0.00024 3.14056 -3.14084 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.006174 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.935912e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 15 16 16 16 3 6 9 10 11 28 4 7 17 5 18 19 6 20 21 22 23 8 10 11 12 24 25 26 27 13 14 29 15 16 15 30 31 32 33 34 1.4943 1.4819 1.4721 1.4045 1.4013 1.0171 1.5713 1.5086 1.123 1.5621 1.1023 1.1041 1.545 1.1041 1.1036 1.122 1.1051 1.4532 1.3945 1.4398 1.4217 1.105 1.1203 1.1035 1.0877 1.4182 1.407 1.0958 1.4118 1.5173 1.4275 1.096 1.097 1.1084 1.1083 1.1029 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 3 3 6 10 10 11 1 1 1 4 4 7 3 3 3 5 5 18 4 4 4 6 6 20 1 1 1 5 5 22 3 3 8 7 7 11 1 1 1 24 24 25 2 2 7 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 13 13 13 32 32 33 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 6 9 9 11 28 28 4 7 17 7 17 17 5 18 19 18 19 19 6 20 21 20 21 21 5 22 23 22 23 23 8 10 10 11 12 12 24 25 26 25 26 26 7 27 27 8 13 13 14 29 29 15 16 16 15 30 30 14 31 31 32 33 34 33 34 34 105.8184 114.4472 114.4445 109.2427 125.3095 125.4232 103.6868 112.4106 109.9002 114.626 107.9014 108.1589 105.4901 110.1637 110.2279 111.3908 112.0485 107.5426 104.0805 112.7575 110.2007 111.9651 109.8411 107.9697 103.2382 111.6751 110.6781 110.2061 113.3162 107.7621 126.8741 126.3049 106.7768 107.4449 133.7556 118.7996 109.8739 112.8658 109.6238 108.0961 108.2789 107.9786 109.5159 122.1071 128.3757 107.0197 129.557 123.4233 118.5889 120.8152 120.5959 115.8925 121.4769 122.6305 121.2772 119.8058 118.9169 122.0181 118.8051 119.1768 111.7449 111.6795 110.9943 107.3681 107.3977 107.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 3 6 6 6 11 11 28 28 10 10 28 28 1 1 1 7 7 7 17 17 17 1 1 4 4 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 3 3 10 10 3 3 8 8 7 7 12 12 7 7 11 11 2 2 8 8 8 8 29 29 11 11 16 16 11 11 11 15 15 15 12 12 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 4 7 17 4 7 17 5 22 23 5 22 23 24 25 26 24 25 26 7 27 7 27 8 13 8 13 5 18 19 5 18 19 5 18 19 8 10 8 10 8 10 6 20 21 6 20 21 6 20 21 1 22 23 1 22 23 1 22 23 11 12 11 12 2 27 2 27 2 13 2 13 14 29 14 29 15 16 15 16 15 30 15 30 14 31 14 31 32 33 34 32 33 34 13 31 13 -36.1556 -160.5118 78.9704 -163.1156 72.5282 -47.9896 43.4444 -74.9361 165.005 170.4061 52.0256 -68.0333 -176.6982 62.5787 -57.8194 60.9195 -59.8037 179.7982 -0.0004 -179.6087 178.2687 -1.3395 -0.067 179.8761 -178.3337 1.6093 14.7239 -105.6043 135.8728 137.6306 17.3024 -101.2205 -101.8159 137.8559 19.3331 -153.821 28.9226 88.1069 -89.1495 -32.3043 150.4393 10.5967 132.1572 -107.1232 130.116 -108.3235 12.3961 -109.3598 12.2008 132.9203 -32.3924 87.0069 -152.1552 -154.4783 -35.079 85.7589 85.5756 -155.0251 -34.1873 -177.7978 2.2449 -0.1069 179.9359 177.7749 -2.6484 0.0669 179.6436 0.1067 -179.8407 -179.9286 0.124 179.7429 -0.325 -0.2105 179.7215 -179.9124 0.1558 0.0224 -179.9094 0.1591 -179.9088 -179.773 0.159 -0.0801 179.9727 179.8508 -0.0964 -59.3893 60.9023 -179.2478 120.6836 -119.0249 0.8251 -0.0099 179.937 -179.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 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186 187 188 189 190 191 192 193 194 195 196 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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15942 0.83079 0.83779 0.74972 0.90524 1.15066 0.96140 0.06806 0.31525 0.10583 1.15907 0.83114 0.82800 0.70082 0.99483 1.00746 1.14957 0.10352 0.16511 0.44101 1.17430 0.81392 0.72613 0.65170 0.86936 0.93244 0.81864 0.01817 0.21991 0.01429 1.17425 0.81415 0.72647 0.61653 0.87074 0.91611 0.89681 0.09900 0.22618 0.16239 1.17424 0.81420 0.72798 0.59571 0.88838 0.91166 0.88583 0.14740 0.17403 0.13845 1.17430 0.81416 0.73640 0.58966 0.83176 0.92755 0.89675 0.09991 0.16465 0.15502 1.17424 0.81385 0.74647 0.36221 0.90857 0.89043 0.84506 -0.25693 -0.16915 0.22232 1.17422 0.81372 0.75091 0.44612 0.91974 0.92949 0.81915 -0.10596 -0.04599 0.20729 1.17423 0.81429 0.73617 0.68248 0.95826 0.86445 0.88418 0.23836 0.15431 0.15796 1.17428 0.81404 0.74946 0.53798 0.82180 0.96605 0.84031 0.14619 0.18103 0.23530 1.17422 0.81376 0.75677 0.29783 0.95632 0.83552 0.85033 -0.01116 0.07714 0.20344 1.17432 0.81402 0.74734 0.54804 0.92927 0.91827 0.78743 0.15119 0.13539 0.25222 1.17429 0.81397 0.75108 0.35001 0.90393 0.91660 0.80246 -0.13951 -0.12345 0.19844 1.17435 0.81411 0.75169 0.50306 0.91898 0.92949 0.78348 -0.01875 0.14924 0.24902 1.17432 0.81404 0.74769 0.54195 0.93479 0.91067 0.79833 0.18474 0.02026 0.24398 1.17415 0.81428 0.72486 0.71208 0.91403 0.90770 0.93308 0.19591 0.19364 0.23346 0.52618 0.25154 0.51935 0.23703 0.52030 0.26147 0.51916 0.26609 0.51824 0.25897 0.52163 0.30024 0.52154 0.24472 0.51749 0.25702 0.51813 0.29457 0.51587 0.23932 0.51696 0.21058 0.49951 0.20174 0.52127 0.24757 0.52128 0.25616 0.52058 0.24967 0.51187 0.24835 0.51937 0.28594 0.51192 0.24913 -0.0592 1.6113 0.0697 1.6139 -86.6487 -85.4339 -99.0027 -5.8817 -2.8953 1.9036 3.7130 4.9279 -8.6410 -5.8817 -2.8953 1.9036 -37.2921 21.8753 1.7401 -17.4556 3.6454 0.7405 2.7048 0.1192 0.3669 -6.5731 -4124.3761 -792.7113 -489.8395 26.0037 2.8108 26.0951 40.7290 4.9745 -2.5900 -841.8497 -804.4216 -238.2580 9.2745 1.4655 -6.3528 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336061 0.000000 1.494268 3.747980 0.000000 2.411019 4.599522 1.571321 0.000000 2.373131 5.672466 2.494062 1.562112 0.000000 1.481915 5.680915 2.374056 2.449811 1.545009 0.000000 2.495487 2.286017 1.508579 2.592368 3.747883 3.720824 0.000000 3.853026 2.284169 2.649229 3.534848 4.924589 5.009633 1.453166 0.000000 1.472132 4.679677 2.494148 3.764252 3.743027 2.483700 3.129519 4.283998 0.000000 2.981014 1.404476 2.590700 3.491400 4.381283 4.308848 1.394531 2.286105 3.493123 0.000000 4.763583 1.401253 3.799986 4.646292 5.965973 6.049763 2.332171 1.439756 5.089024 2.287634 0.000000 4.710938 3.620956 3.346757 4.044469 5.514928 5.663634 2.643966 1.421712 5.086112 3.693083 2.462997 0.000000 6.144213 2.550711 5.106244 5.881136 7.281072 7.412885 3.696281 2.516696 6.388416 3.675848 1.418238 2.906522 0.000000 6.066416 4.168449 4.731662 5.375051 6.880221 7.065577 3.851166 2.432159 6.350596 4.646513 2.788724 1.407015 2.483534 0.000000 6.662791 3.753996 5.445230 6.148208 7.641034 7.816877 4.250697 2.828616 6.900698 4.635050 2.398587 2.470439 1.411781 1.427515 0.000000 7.239920 3.110237 6.358328 7.118769 8.445828 8.567901 4.874102 3.905096 7.427369 4.475294 2.561416 4.423743 1.517302 3.887410 2.570108 0.000000 2.153207 4.389909 1.122990 2.194299 3.084326 2.787895 2.143099 2.801601 2.682507 3.419491 4.140441 3.048681 5.294964 4.439337 5.373454 6.666517 0.000000 3.049425 4.193733 2.208655 1.102283 2.216136 3.279779 2.626331 3.469767 4.432648 3.229349 4.332824 4.134918 5.528737 5.335293 5.919143 6.645706 3.020940 0.000000 3.265134 5.245864 2.210850 1.104121 2.225802 3.137506 3.189366 3.763281 4.466165 4.299063 5.013976 3.874586 6.095363 5.150548 6.112507 7.437344 2.325495 1.779829 0.000000 3.327642 6.677316 3.346909 2.234645 1.104114 2.209581 4.675330 5.721062 4.579188 5.426716 6.853748 6.109316 8.111242 7.456495 8.338462 9.336635 3.680926 2.909497 2.413472 0.000000 2.833777 5.709487 3.142005 2.201974 1.103591 2.182293 4.116494 5.368411 4.229984 4.425808 6.209400 6.138671 7.546573 7.457161 8.063276 8.573003 3.953953 2.355787 3.020290 1.785728 0.000000 2.164032 6.353270 2.771557 2.930145 2.200747 1.121957 4.230771 5.347381 2.727830 5.043413 6.531999 5.757846 7.827512 7.155830 8.060072 9.082171 2.725236 3.942015 3.270439 2.427744 3.080672 0.000000 2.138681 6.282874 3.347180 3.409733 2.227096 1.105120 4.545561 5.914628 2.825854 4.880717 6.831090 6.677413 8.227063 8.068623 8.739986 9.285397 3.829956 4.085997 4.163348 2.768164 2.433114 1.799049 0.000000 2.119929 5.391246 3.440164 4.516542 4.160420 2.755654 4.072707 5.298795 1.104968 4.184095 5.982964 6.172329 7.297899 7.423465 7.905638 8.227407 3.723988 5.144477 5.296953 4.963498 4.478323 3.065870 2.646693 0.000000 2.168869 5.382269 2.828897 4.084576 4.103464 2.799752 3.636820 4.564655 1.120316 4.293404 5.541293 5.075482 6.742893 6.326792 7.047006 7.895078 2.551193 4.924857 4.544690 4.745767 4.805816 2.572495 3.265773 1.801411 0.000000 2.115652 3.931642 2.735309 4.195868 4.481394 3.425861 2.799435 3.791921 1.103482 2.943532 4.372979 4.709124 5.613938 5.844582 6.220882 6.554741 2.961208 4.686721 4.909223 5.404623 4.886062 3.747681 3.804748 1.789829 1.798874 0.000000 2.858896 2.186239 2.985533 3.752903 4.275321 4.106478 2.238582 3.351429 3.381485 1.087725 3.318454 4.738753 4.662171 5.732272 5.696970 5.282181 3.949545 3.483908 4.724900 5.372165 4.111139 4.991328 4.446013 3.806863 4.368252 2.942078 0.000000 5.101519 1.017065 4.678088 5.482586 6.458782 6.451239 3.261921 3.268308 5.370838 2.158294 2.156389 4.549463 2.906151 4.925486 4.266377 2.941824 5.367849 4.992593 6.184107 7.492657 6.370930 7.191515 6.944917 5.953433 6.150792 4.558940 2.572167 0.000000 4.566594 4.479220 3.174055 3.736536 5.139340 5.290875 2.990030 2.195058 4.977158 4.263170 3.466530 1.095825 4.002267 2.179462 3.464362 5.519521 2.586807 4.060941 3.333896 5.577165 5.912441 5.204070 6.360408 6.078898 4.780658 4.814605 5.219946 5.457809 0.000000 6.848958 5.263671 5.479239 6.025839 7.522756 7.733846 4.788770 3.430021 7.110432 5.690774 3.884311 2.171123 3.460060 1.095956 2.179888 4.749232 5.023947 6.064324 5.624457 7.980277 8.181776 7.697616 8.777346 8.203095 6.948180 6.674877 6.770625 6.016126 2.509539 0.000000 7.755852 4.687372 6.534224 7.201418 8.710405 8.906342 5.346116 3.925303 7.954627 5.673998 3.399481 3.452252 2.165379 2.183562 1.096968 2.776601 6.421915 6.945740 7.109718 9.380674 9.129836 9.124991 9.835124 8.954493 8.067607 7.243840 6.717793 5.060972 4.354741 2.492233 0.000000 7.240422 3.117636 6.548134 7.479091 8.699235 8.646096 5.054530 4.265966 7.244567 4.479635 2.894073 4.940102 2.185643 4.541282 3.309809 1.108450 6.874196 7.074684 7.904048 9.652930 8.805375 9.176378 9.279315 7.954413 7.749206 6.279543 5.166824 2.747987 6.017679 5.432640 3.554943 0.000000 7.395853 3.137533 6.546602 7.124155 8.408599 8.669892 5.066723 4.270976 7.746277 4.498341 2.902835 4.936763 2.184721 4.532361 3.299676 1.108311 7.007793 6.499371 7.503052 9.306405 8.405030 9.289840 9.340821 8.496324 8.325330 6.930056 5.190929 2.790066 6.012888 5.420280 3.539521 1.786184 0.000000 8.211632 4.187337 7.252014 7.985811 9.372582 9.521112 5.803142 4.688185 8.370459 5.527151 3.471636 4.935307 2.172024 4.103703 2.678489 1.102899 7.459429 7.526021 8.201033 10.218251 9.546068 9.975082 10.281861 9.205288 8.757740 7.494013 6.368522 4.041875 6.009686 4.769374 2.424856 1.782166 1.782372 0.000000 1.1907248 0.2930919 0.2681003 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8055 LenP2D= 26766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.570519632875 -652.660477293672 -0.089957660797 -652.836162095832 -0.175684802161 -652.522791794939 0.313370300893 -652.847257453292 -0.324465658353 -652.882313390215 -0.035055936923 -652.882484386781 -0.000170996567 -652.882495432034 -0.000011045253 -652.882500467206 -0.000005035172 -652.882553568787 -0.000053101581 -652.882553789903 -0.000000221115 -652.882553742499 0.000000047403 -652.882553898078 -0.000000155579 -652.882553903250 -0.000000005171 -652.882553903465 -0.000000000216 -652.882553903480 -0.000000000015 -652.882553903508 -0.000000000028 -652.882553904 17 6.506297351110e+02 -3.686588153738e+03 1.298604380354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32853958e-02 6.33926715e-01 2.74407955e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002734966 -0.000014911 0.011198895 -0.020384884 0.025652480 0.006741275 -0.017743278 0.014243138 -0.002659260 0.002780640 -0.001227894 -0.014755868 0.012161852 0.009797039 -0.006081394 0.004384943 0.010887654 0.001017840 0.033408039 -0.019605744 -0.001745711 0.008816396 -0.021936728 -0.005895311 -0.005969687 0.007836636 0.010709603 0.013503586 0.007795403 0.000940304 -0.024707778 0.006796602 0.002698524 0.002658008 -0.008728501 -0.002161925 -0.007597634 0.001768507 0.000851368 0.014083451 -0.014485176 -0.003971790 -0.009745462 0.005323273 0.001774204 -0.002721060 0.005834341 0.001319501 -0.004660030 -0.012181156 -0.000553219 -0.005863592 0.000996776 -0.000464317 -0.001342016 -0.002811843 -0.005389385 0.006222081 0.000551506 -0.003795010 0.001875890 0.004232372 0.003172942 0.006011940 -0.013439213 -0.003454268 0.003630710 -0.000387693 0.006951579 0.004729568 0.001062100 0.004202952 0.002143162 -0.014265022 -0.004897304 -0.006381870 0.000280982 0.000648288 0.005524583 0.000515476 0.001023508 -0.003406641 0.004858936 0.001503327 0.005163786 -0.004192458 -0.001375126 -0.001582465 -0.005902790 -0.001273477 -0.006547268 0.000776089 0.000479380 -0.005891245 0.000551260 0.004641397 0.001035830 0.007405143 0.001591861 -0.006324520 0.002013412 -0.002993385 0.033408039 0.008679451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.900276610413 -652.900296794118 -0.000020183705 -652.900296581084 0.000000213035 -652.900296898219 -0.000000317135 -652.900296909227 -0.000000011008 -652.900296913846 -0.000000004619 -652.900296913960 -0.000000000114 -652.900296913967 -0.000000000006 -652.900296913984 -0.000000000018 -652.900296914 9 6.494888475305e+02 -3.653328248506e+03 1.282658822254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.034455 -13.979555 -9.924830 -9.921563 -9.918947 -9.908804 -9.906825 -9.899702 -9.894558 -9.892461 -9.889988 -9.888877 -9.887299 -9.886817 -9.886500 -9.884131 -0.886972 -0.838719 -0.755837 -0.719093 -0.696191 -0.677845 -0.653462 -0.632163 -0.614373 -0.597663 -0.545364 -0.538616 -0.523589 -0.509897 -0.477269 -0.468895 -0.429889 -0.423440 -0.416678 -0.408649 -0.387886 -0.380528 -0.379643 -0.367976 -0.364617 -0.358280 -0.347638 -0.344490 -0.334158 -0.323128 -0.314523 -0.309218 -0.301324 -0.296644 -0.287171 -0.282738 -0.281898 -0.269580 -0.225804 -0.189631 -0.167886 -0.156850 -0.033132 -0.002292 0.031658 0.049719 0.081736 0.091586 0.096611 0.103179 0.112439 0.120314 0.120818 0.129290 0.135398 0.141251 0.143006 0.148140 0.154553 0.158466 0.159936 0.165072 0.170796 0.179227 0.184366 0.188678 0.199115 0.203970 0.205548 0.216382 0.220940 0.238609 0.241800 0.245496 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15.958363 15.955182 15.958217 15.955548 15.957514 15.956206 15.952264 15.954948 15.955552 15.956260 15.953280 15.957995 15.957368 1.815935 1.680266 1.544638 1.574272 1.445272 1.538916 1.623922 1.587445 1.510065 1.484321 1.448543 1.524308 1.460791 1.410043 1.435118 1.330713 1.215350 1.303368 1.170975 1.198357 1.269631 1.151632 1.076513 0.993147 1.304870 1.084753 1.156326 1.252465 1.251938 1.294429 1.420869 1.366513 1.332063 1.390129 1.309718 1.501917 1.135765 1.157456 1.219251 1.270419 1.382914 1.643045 1.442527 1.545259 1.594932 1.220622 1.168906 1.080274 1.115733 1.094945 1.252352 1.214518 1.437850 1.387677 1.289570 1.203264 1.166894 1.237610 1.084106 1.176941 1.284325 1.259710 1.161500 1.233379 1.044888 1.113702 1.333192 1.205753 1.555146 1.293161 1.530759 1.396764 1.410951 1.441148 1.385811 1.256514 1.388394 1.402442 1.357431 1.394992 1.426868 1.424135 1.615672 1.609949 1.432499 1.503691 1.413757 1.661898 2.255487 1.981555 2.084321 2.079561 2.100464 1.584420 1.591843 1.632888 1.760000 1.717285 1.896795 1.871125 2.479641 1.979622 1.762303 2.112099 1.898289 2.200549 2.090313 2.218703 2.406046 1.786676 2.260427 2.020997 1.995590 1.961841 2.001997 2.056301 2.041795 1.919736 2.506589 2.224760 3.043999 2.459887 2.832497 2.404713 2.409565 2.193520 2.773935 2.640260 2.669807 2.808116 2.819314 2.651798 2.985995 2.936479 2.985124 3.013513 3.037438 2.723349 2.942024 2.840757 2.586662 2.672999 2.544109 2.822348 2.649383 2.758386 2.538601 2.828993 2.642714 2.824655 2.677148 2.849867 2.676965 2.671944 2.879313 2.746902 2.708378 2.844447 2.905892 3.230499 3.002569 3.484372 3.343172 3.710720 57.409463 57.407548 57.404057 57.413912 57.400923 57.401263 57.400504 57.401259 57.399363 57.389387 57.385967 57.399349 57.395140 57.383087 80.072161 80.072718 6.494888475305D+02 PT4618.600S Wed May 3 06:05:38 2017 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.084149 -0.380541 -0.238853 -0.502640 -0.457865 -0.390167 0.462932 0.091304 -0.664695 -0.466434 0.045833 -0.457498 0.352168 -0.254670 -0.370775 -0.803198 0.222281 0.243623 0.218232 0.214750 0.222792 0.178125 0.233743 0.225490 0.187303 0.244814 0.272466 0.298748 0.231153 0.222557 0.229749 0.239782 0.194683 0.238958 0.00000 -9.90880 -9.90682 -9.89970 -9.89456 -9.89246 -9.88999 -9.88888 -9.88730 -9.88682 -9.88650 -9.88413 -0.88697 -0.83872 -0.75584 -0.71909 -0.69619 -0.67785 -0.65346 -0.63216 -0.61437 -0.59766 -0.54536 -0.53862 -0.52359 -0.50990 -0.47727 -0.46890 -0.42989 -0.42344 -0.41668 -0.40865 -0.38789 -0.38053 -0.37964 -0.36798 -0.36462 -0.35828 -0.34764 -0.34449 -0.33416 -0.32313 -0.31452 -0.30922 -0.30132 -0.29664 -0.28717 -0.28274 -0.28190 -0.26958 -0.22580 -0.18963 -0.16789 -0.15685 -0.03313 -0.00229 0.03166 0.04972 0.08174 0.09159 0.09661 0.10318 0.11244 0.12031 0.12082 0.12929 0.13540 0.14125 0.14301 0.14814 0.15455 0.15847 0.15994 0.16507 0.17080 0.17923 0.18437 0.18868 0.19911 0.20397 0.20555 0.21638 0.22094 0.23861 0.24180 0.24550 0.24986 0.25379 0.25802 0.26561 0.27537 0.27889 0.28483 0.29061 0.30433 0.30796 0.31310 0.32097 0.33527 0.34731 0.35478 0.36259 0.36394 0.36754 0.37622 0.37999 0.38804 0.39098 0.39866 0.40594 0.41020 0.41387 0.42185 0.43541 0.43704 0.45744 0.46361 0.46810 0.47903 0.48750 0.50124 0.51319 0.52049 0.54425 0.55614 0.56986 0.57592 0.59463 0.60764 0.61685 0.62770 0.64660 0.65049 0.67527 0.71358 0.73690 0.75265 0.79112 0.83386 0.84563 0.85559 0.87988 0.89621 0.91218 0.92120 0.94131 0.94763 0.96359 0.96889 0.98538 1.00837 1.02023 1.03234 1.05478 1.06323 1.08291 1.08606 1.09728 1.11234 1.14318 1.15527 1.16176 1.17226 1.19854 1.20470 1.21069 1.24162 1.25676 1.28209 1.28806 1.31259 1.38515 1.44647 1.49654 1.51207 1.58953 22.33820 22.51863 22.54944 22.58170 22.58648 22.62187 22.63086 22.63788 22.66594 22.68696 22.70213 22.71790 22.78242 22.82190 31.51293 31.55698 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03446 -13.97955 -9.92483 -9.92156 -9.91895 -9.90880 -9.90682 -9.89970 -9.89456 -9.89246 -9.88999 -9.88888 -9.88730 -9.88682 -9.88650 -9.88413 -0.88697 -0.83872 -0.75584 -0.71909 -0.69619 -0.67785 -0.65346 -0.63216 -0.61437 -0.59766 -0.54536 -0.53862 -0.52359 -0.50990 -0.47727 -0.46890 -0.42989 -0.42344 -0.41668 -0.40865 -0.38789 -0.38053 -0.37964 -0.36798 -0.36462 -0.35828 -0.34764 -0.34449 -0.33416 -0.32313 -0.31452 -0.30922 -0.30132 -0.29664 -0.28717 -0.28274 -0.28190 -0.26958 -0.22580 -0.18963 -0.16789 -0.15685 -0.03313 -0.00229 0.03166 0.04972 0.08174 0.09159 0.09661 0.10318 0.11244 0.12031 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15945 0.83082 0.83405 0.76880 0.89227 1.20225 0.90496 0.08042 0.40915 0.04872 1.15912 0.83116 0.82430 0.73160 0.97929 1.03049 1.11097 0.12460 0.23549 0.39071 1.17437 0.81395 0.72566 0.65225 0.84833 0.91382 0.82755 0.00194 0.17079 0.01508 1.17433 0.81416 0.72640 0.63444 0.85325 0.92068 0.87455 0.10365 0.22395 0.15147 1.17431 0.81423 0.72644 0.61458 0.86529 0.91997 0.86948 0.12473 0.20269 0.11871 1.17437 0.81418 0.73429 0.61374 0.83211 0.92191 0.86675 0.11617 0.19406 0.11356 1.17429 0.81389 0.74445 0.40217 0.90006 0.87365 0.84734 -0.22416 -0.07389 0.17363 1.17430 0.81379 0.74683 0.49366 0.89752 0.89328 0.83621 -0.11751 0.00305 0.15158 1.17428 0.81434 0.73346 0.69810 0.95460 0.90174 0.82538 0.22689 0.20271 0.11696 1.17435 0.81409 0.74885 0.54557 0.80824 0.92237 0.86438 0.12684 0.19410 0.24078 1.17431 0.81382 0.75343 0.37678 0.94238 0.82374 0.83232 -0.06982 0.08928 0.17611 1.17436 0.81403 0.74775 0.56246 0.92586 0.88453 0.80821 0.14574 0.15597 0.22345 1.17434 0.81401 0.74991 0.37718 0.89100 0.88416 0.82199 -0.17179 -0.04929 0.12882 1.17439 0.81415 0.75145 0.51580 0.90833 0.88958 0.81072 -0.02788 0.16976 0.23592 1.17439 0.81408 0.74904 0.56093 0.92659 0.87401 0.80918 0.18984 0.11257 0.22092 1.17419 0.81431 0.72183 0.73159 0.90525 0.90792 0.91678 0.22025 0.21510 0.22062 0.51460 0.28567 0.51487 0.25044 0.51619 0.27269 0.51458 0.28100 0.51535 0.26100 0.51206 0.31795 0.51721 0.25693 0.51362 0.26534 0.50847 0.30583 0.51194 0.24345 0.51159 0.20248 0.49502 0.19575 0.51649 0.25315 0.51673 0.26689 0.51669 0.26075 0.50816 0.26890 0.50798 0.26641 0.51046 0.25374 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.130880 -0.417735 -0.143748 -0.476879 -0.430445 -0.381132 0.368557 0.107312 -0.648456 -0.439550 0.087642 -0.442336 0.379664 -0.242228 -0.431557 -0.827850 0.199729 0.234690 0.211118 0.204426 0.223654 0.169987 0.225868 0.221034 0.185700 0.244605 0.285931 0.309229 0.230366 0.216385 0.222559 0.222936 0.225610 0.235794 0.00000 1.79977889e-03 5.19950262e-01 3.56816160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0046 1.3216 0.9069 1.6029 -87.0731 -89.4056 -95.8587 -6.4148 -2.5480 5.9292 3.7061 1.3735 -5.0795 -6.4148 -2.5480 5.9292 -35.2073 18.9301 9.6867 -15.9685 7.2959 2.2745 2.3391 4.5879 1.9046 -11.6058 -4256.0356 -657.4801 -725.4545 38.9631 -43.0766 32.4583 -60.7330 -67.9445 -95.5605 -847.2616 -863.6281 -217.2704 -1.9884 -20.7845 10.1444 0 -652.9002969 4.453E-9 3.633E-5 2.7553611,1.0211518,-3.7765129,-4.769252,-1.8943573,4.4082116 C01 [X(C14H18N2)] 0.0017998 0.5199503 0.3568162 @ 0.000008112 0.000066131 0.000026541 0.000013569 -0.000098675 0.000171608 -0.000053555 -0.000054371 -0.000103084 0.000024987 -0.000002080 0.000067497 -0.000012512 -0.000003797 -0.000011541 0.000020251 -0.000008361 -0.000020627 0.000037790 0.000059671 0.000005079 0.000003397 -0.000057021 -0.000040825 -0.000006389 -0.000036581 0.000040456 -0.000010702 0.000006274 -0.000037640 -0.000070608 0.000052922 -0.000062420 0.000032580 0.000022355 0.000028395 0.000092220 -0.000003244 0.000045317 -0.000048070 0.000033027 -0.000009538 0.000017015 -0.000080666 -0.000015192 -0.000006316 0.000033399 0.000030838 0.000009273 0.000015519 0.000011808 -0.000010686 0.000006962 -0.000009835 -0.000003378 0.000003668 -0.000010866 0.000000381 0.000003349 0.000001857 0.000002538 0.000007067 -0.000000041 -0.000000596 0.000005009 -0.000000057 0.000001566 0.000007506 0.000008295 0.000006396 0.000007868 -0.000005417 0.000002696 0.000004887 -0.000004542 0.000002907 0.000002972 -0.000005801 -0.000003554 -0.000009421 0.000012633 0.000008392 0.000041653 -0.000085684 0.000002326 -0.000003855 0.000006239 0.000005013 -0.000005754 0.000005075 -0.000004067 0.000008072 -0.000005351 -0.000003614 -0.000030141 -0.000040557 -0.000030155 -0.000001639 0.000013496 -0.000027206 0.000007293 -0.000006118 196.16319999999996 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029454 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9473.inp" -scrdir="/scratch/" chk=000029454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029454 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000174 0.000050 0.112120 0.029680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.789689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.2802487106 196 456 196 58 58 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 34 34 34 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.336061 0.000000 1.494268 3.747980 0.000000 2.411019 4.599522 1.571322 0.000000 2.373131 5.672466 2.494061 1.562112 0.000000 1.481915 5.680915 2.374056 2.449812 1.545009 0.000000 2.495487 2.286018 1.508579 2.592368 3.747883 3.720824 0.000000 3.853026 2.284169 2.649230 3.534849 4.924589 5.009633 1.453166 0.000000 1.472132 4.679677 2.494147 3.764252 3.743026 2.483699 3.129519 4.283998 0.000000 2.981015 1.404476 2.590700 3.491400 4.381283 4.308849 1.394532 2.286105 3.493124 0.000000 4.763584 1.401253 3.799986 4.646292 5.965973 6.049763 2.332171 1.439756 5.089024 2.287633 0.000000 4.710939 3.620957 3.346758 4.044470 5.514929 5.663635 2.643966 1.421712 5.086112 3.693083 2.462997 0.000000 6.144214 2.550712 5.106245 5.881137 7.281073 7.412886 3.696281 2.516696 6.388416 3.675848 1.418239 2.906522 0.000000 6.066416 4.168450 4.731662 5.375052 6.880221 7.065578 3.851166 2.432159 6.350596 4.646513 2.788725 1.407014 2.483534 0.000000 6.662792 3.753996 5.445231 6.148209 7.641034 7.816878 4.250697 2.828616 6.900699 4.635050 2.398588 2.470439 1.411781 1.427516 0.000000 7.239920 3.110237 6.358328 7.118769 8.445828 8.567901 4.874103 3.905095 7.427370 4.475294 2.561416 4.423743 1.517302 3.887410 2.570107 0.000000 2.153208 4.389910 1.122990 2.194299 3.084325 2.787895 2.143099 2.801602 2.682507 3.419491 4.140442 3.048681 5.294965 4.439337 5.373455 6.666518 0.000000 3.049424 4.193733 2.208655 1.102282 2.216136 3.279780 2.626331 3.469768 4.432647 3.229349 4.332825 4.134918 5.528737 5.335292 5.919144 6.645706 3.020939 0.000000 3.265134 5.245864 2.210850 1.104122 2.225803 3.137507 3.189366 3.763282 4.466165 4.299064 5.013976 3.874587 6.095363 5.150547 6.112507 7.437344 2.325495 1.779829 0.000000 3.327642 6.677316 3.346909 2.234645 1.104114 2.209581 4.675330 5.721063 4.579188 5.426716 6.853749 6.109316 8.111243 7.456495 8.338462 9.336635 3.680926 2.909497 2.413472 0.000000 2.833775 5.709487 3.142004 2.201973 1.103590 2.182293 4.116494 5.368411 4.229984 4.425808 6.209400 6.138671 7.546573 7.457160 8.063276 8.573002 3.953953 2.355786 3.020290 1.785728 0.000000 2.164032 6.353270 2.771557 2.930146 2.200747 1.121957 4.230770 5.347382 2.727830 5.043413 6.531999 5.757847 7.827513 7.155830 8.060073 9.082171 2.725236 3.942015 3.270439 2.427744 3.080672 0.000000 2.138681 6.282874 3.347179 3.409733 2.227096 1.105119 4.545561 5.914628 2.825854 4.880717 6.831089 6.677413 8.227063 8.068623 8.739986 9.285396 3.829956 4.085996 4.163349 2.768165 2.433114 1.799049 0.000000 2.119929 5.391246 3.440164 4.516542 4.160420 2.755653 4.072707 5.298795 1.104969 4.184095 5.982964 6.172329 7.297900 7.423465 7.905638 8.227407 3.723988 5.144477 5.296953 4.963498 4.478322 3.065869 2.646693 0.000000 2.168870 5.382269 2.828896 4.084576 4.103464 2.799752 3.636820 4.564655 1.120316 4.293404 5.541293 5.075481 6.742893 6.326792 7.047006 7.895078 2.551193 4.924857 4.544689 4.745767 4.805816 2.572495 3.265773 1.801412 0.000000 2.115652 3.931642 2.735309 4.195868 4.481394 3.425861 2.799435 3.791922 1.103483 2.943532 4.372979 4.709124 5.613938 5.844583 6.220883 6.554742 2.961209 4.686721 4.909224 5.404624 4.886061 3.747681 3.804748 1.789829 1.798874 0.000000 2.858897 2.186238 2.985533 3.752903 4.275321 4.106478 2.238583 3.351430 3.381486 1.087726 3.318454 4.738753 4.662171 5.732272 5.696970 5.282181 3.949546 3.483908 4.724901 5.372166 4.111138 4.991328 4.446013 3.806863 4.368252 2.942078 0.000000 5.101520 1.017065 4.678088 5.482587 6.458782 6.451239 3.261922 3.268308 5.370838 2.158294 2.156389 4.549464 2.906152 4.925486 4.266377 2.941824 5.367849 4.992593 6.184108 7.492658 6.370930 7.191515 6.944916 5.953433 6.150792 4.558940 2.572167 0.000000 4.566594 4.479221 3.174055 3.736536 5.139340 5.290876 2.990030 2.195058 4.977157 4.263170 3.466529 1.095824 4.002267 2.179461 3.464362 5.519520 2.586807 4.060941 3.333896 5.577166 5.912441 5.204070 6.360408 6.078898 4.780658 4.814606 5.219946 5.457809 0.000000 6.848959 5.263671 5.479240 6.025840 7.522756 7.733846 4.788769 3.430021 7.110432 5.690774 3.884311 2.171123 3.460060 1.095956 2.179888 4.749232 5.023947 6.064324 5.624457 7.980277 8.181776 7.697616 8.777346 8.203095 6.948179 6.674878 6.770625 6.016127 2.509538 0.000000 7.755852 4.687373 6.534224 7.201419 8.710405 8.906343 5.346117 3.925303 7.954627 5.673997 3.399481 3.452251 2.165379 2.183563 1.096968 2.776602 6.421915 6.945741 7.109718 9.380675 9.129836 9.124991 9.835125 8.954494 8.067607 7.243840 6.717794 5.060972 4.354741 2.492233 0.000000 7.240423 3.117636 6.548134 7.479091 8.699235 8.646096 5.054530 4.265966 7.244567 4.479634 2.894072 4.940101 2.185643 4.541282 3.309809 1.108450 6.874196 7.074683 7.904048 9.652930 8.805375 9.176378 9.279315 7.954413 7.749206 6.279543 5.166824 2.747987 6.017679 5.432640 3.554943 0.000000 7.395853 3.137534 6.546602 7.124156 8.408599 8.669893 5.066724 4.270976 7.746278 4.498341 2.902835 4.936764 2.184722 4.532362 3.299676 1.108311 7.007794 6.499372 7.503053 9.306406 8.405030 9.289841 9.340821 8.496325 8.325330 6.930056 5.190929 2.790067 6.012888 5.420281 3.539522 1.786184 0.000000 8.211632 4.187337 7.252014 7.985811 9.372582 9.521112 5.803142 4.688185 8.370459 5.527151 3.471636 4.935307 2.172023 4.103704 2.678489 1.102899 7.459429 7.526021 8.201033 10.218251 9.546068 9.975082 10.281860 9.205288 8.757739 7.494013 6.368521 4.041875 6.009685 4.769374 2.424856 1.782166 1.782372 0.000000 C14H18N2 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 0 196.16319999999996 AuxInfo=1/0/N:16,9,14,5,15,12,4,6,10,13,8,7,3,11,2,1/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3/rA:34NNCCCCC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s7;s1;s2s7;s2s8;s8;s11;s12;s13s14;s13;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;s10;s2;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1907247 0.2930919 0.2681003 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= 8778 NPrTT= 44346 LenC2= 8055 LenP2D= 26766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -652.621017051950 -652.698614994415 -0.077597942465 -652.852036653313 -0.153421658898 -652.508733607975 0.343303045338 -652.860843204731 -0.352109596756 -652.900037728956 -0.039194524225 -652.900225823875 -0.000188094919 -652.900238458814 -0.000012634939 -652.900244430803 -0.000005971989 -652.900306322219 -0.000061891415 -652.900306419515 -0.000000097296 -652.900306461952 -0.000000042437 -652.900306561387 -0.000000099435 -652.900306567370 -0.000000005983 -652.900306567626 -0.000000000256 -652.900306567669 -0.000000000043 -652.900306567673 -0.000000000005 -652.900306568 17 6.494888411467e+02 -3.653328154863e+03 1.282658758438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.00D-15 1.00D-09 XBig12= 3.45D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.00D-15 1.00D-09 XBig12= 8.21D+01 1.74D+00. 102 vectors produced by pass 2 Test12= 8.00D-15 1.00D-09 XBig12= 4.63D-01 6.10D-02. 102 vectors produced by pass 3 Test12= 8.00D-15 1.00D-09 XBig12= 1.09D-04 9.61D-04. 56 vectors produced by pass 4 Test12= 8.00D-15 1.00D-09 XBig12= 1.40D-08 9.97D-06. 5 vectors produced by pass 5 Test12= 8.00D-15 1.00D-09 XBig12= 8.66D-13 7.54D-08. 2 vectors produced by pass 6 Test12= 8.00D-15 1.00D-09 XBig12= 5.64D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 471 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.645 7.489 162.367 2.196 11.689 108.385 349.415 22.794 345.139 5.012 48.337 174.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2179.100S Wed May 3 06:14:53 2017 -14.03446 -13.97956 -9.92483 -9.92157 -9.91895 -9.90881 -9.90683 -9.89969 -9.89456 -9.89246 -9.88998 -9.88887 -9.88729 -9.88682 -9.88651 -9.88414 -0.88697 -0.83872 -0.75584 -0.71909 -0.69620 -0.67784 -0.65346 -0.63216 -0.61437 -0.59766 -0.54536 -0.53862 -0.52359 -0.50990 -0.47727 -0.46890 -0.42989 -0.42345 -0.41668 -0.40865 -0.38788 -0.38053 -0.37964 -0.36797 -0.36461 -0.35828 -0.34764 -0.34449 -0.33416 -0.32313 -0.31452 -0.30922 -0.30133 -0.29665 -0.28717 -0.28274 -0.28189 -0.26958 -0.22580 -0.18963 -0.16788 -0.15685 -0.03313 -0.00230 0.03166 0.04972 0.08174 0.09158 0.09660 0.10318 0.11243 0.12032 0.12081 0.12929 0.13540 0.14124 0.14300 0.14814 0.15455 0.15846 0.15993 0.16507 0.17078 0.17923 0.18435 0.18867 0.19910 0.20397 0.20555 0.21637 0.22094 0.23861 0.24179 0.24550 0.24984 0.25379 0.25799 0.26561 0.27539 0.27888 0.28480 0.29061 0.30433 0.30795 0.31309 0.32097 0.33527 0.34732 0.35477 0.36257 0.36392 0.36754 0.37622 0.37999 0.38804 0.39099 0.39864 0.40593 0.41021 0.41383 0.42185 0.43539 0.43705 0.45747 0.46357 0.46808 0.47901 0.48749 0.50124 0.51319 0.52049 0.54426 0.55614 0.56981 0.57592 0.59466 0.60768 0.61684 0.62772 0.64659 0.65049 0.67527 0.71360 0.73688 0.75261 0.79114 0.83386 0.84564 0.85561 0.87991 0.89619 0.91218 0.92120 0.94130 0.94764 0.96357 0.96888 0.98538 1.00836 1.02022 1.03235 1.05477 1.06322 1.08291 1.08605 1.09726 1.11233 1.14318 1.15527 1.16175 1.17226 1.19855 1.20470 1.21066 1.24161 1.25674 1.28209 1.28805 1.31259 1.38516 1.44648 1.49653 1.51207 1.58954 22.33821 22.51863 22.54944 22.58170 22.58648 22.62187 22.63087 22.63788 22.66594 22.68696 22.70213 22.71790 22.78242 22.82190 31.51293 31.55698 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 N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.130863 -0.417625 -0.143774 -0.476833 -0.430490 -0.381231 0.368614 0.107549 -0.648377 -0.439492 0.087350 -0.442378 0.379551 -0.242270 -0.431466 -0.827841 0.199753 0.234673 0.211095 0.204436 0.223663 0.170010 0.225896 0.221017 0.185672 0.244570 0.285886 0.309216 0.230400 0.216410 0.222544 0.222930 0.225608 0.235796 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 N N C C C C C C C C C C C C C C -0.130863 -0.108409 0.055979 -0.031065 -0.002390 0.014675 0.368614 0.107549 0.002882 -0.153606 0.087350 -0.211977 0.379551 -0.025860 -0.208922 -0.143507 0.00000 2.96265285e-03 -6.19952878e-01 -1.15180806e-01 2.16645429e+02 7.48869659e+00 1.62367127e+02 2.19603989e+00 1.16888631e+01 1.08385192e+02 -20.3195 -9.7902 -0.0006 -0.0006 -0.0003 5.1272 8.1490 35.2288 66.8633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.0828 34.9144 66.8366 103.4040 106.8534 158.0867 171.0806 207.3070 220.5100 227.7974 247.3476 255.0712 313.8718 355.6935 408.3110 479.8128 489.2087 508.6502 512.7871 556.7397 578.2950 611.1574 617.4861 653.1334 659.3307 718.2092 749.6974 788.1935 804.7687 827.5196 843.2231 866.2177 885.3363 888.3128 922.6007 936.8597 958.0916 962.2478 1002.8200 1039.1129 1042.6323 1046.9141 1066.5974 1077.7289 1088.3381 1107.2751 1125.1566 1141.2430 1175.2367 1182.4864 1196.2021 1218.1320 1234.1808 1235.7161 1259.7336 1270.9291 1287.5216 1290.5010 1304.2531 1309.1640 1337.0714 1361.2711 1391.2236 1400.3735 1402.8561 1427.1572 1447.7852 1463.1742 1467.0565 1470.5729 1476.7213 1478.3378 1478.8627 1490.1930 1494.9701 1561.6672 1599.3320 1625.7980 2805.4740 2833.0440 2856.0997 2958.6473 3010.9884 3021.4494 3023.7576 3028.1238 3034.7779 3068.1400 3082.7419 3084.5359 3092.2037 3117.6036 3130.7846 3153.8277 3233.9042 3614.7897 2.2833 3.4908 3.3192 2.0272 1.3196 2.6701 2.3229 3.7059 3.6759 1.2287 2.7271 2.7730 2.7429 3.5679 3.9793 2.2081 2.7716 2.8599 2.4332 3.2639 2.9481 5.7018 3.0858 3.2520 4.3046 2.4432 1.7924 2.2541 2.2587 1.4558 3.4011 2.9247 1.4214 1.9260 2.6075 2.3221 1.4053 1.8513 2.2244 2.2247 1.5099 2.1164 1.9267 1.7016 1.7396 1.2701 1.9524 1.5230 1.2749 1.7692 2.0466 1.6721 2.4442 1.5881 1.7280 1.2751 1.7077 1.5240 1.7606 1.5354 1.5016 1.9803 1.6092 2.8199 1.9978 1.2004 3.2489 1.0796 1.0561 1.0456 1.0535 1.3870 1.0853 1.1339 2.4215 6.6954 6.5979 6.9229 1.0800 1.0708 1.0579 1.0386 1.0599 1.0686 1.0722 1.0977 1.0818 1.1042 1.1005 1.0961 1.1051 1.0859 1.0908 1.0988 1.0982 1.0806 0.0004 0.0025 0.0087 0.0128 0.0089 0.0393 0.0401 0.0938 0.1053 0.0376 0.0983 0.1063 0.1592 0.2660 0.3909 0.2995 0.3908 0.4360 0.3770 0.5961 0.5809 1.2548 0.6932 0.8173 1.1025 0.7425 0.5935 0.8251 0.8619 0.5873 1.4248 1.2929 0.6564 0.8954 1.3077 1.2008 0.7600 1.0099 1.3180 1.4153 0.9671 1.3667 1.2914 1.1645 1.2140 0.9175 1.4563 1.1687 1.0375 1.4575 1.7254 1.4618 2.1936 1.4288 1.6157 1.2135 1.6679 1.4954 1.7646 1.5504 1.5816 2.1621 1.8351 3.2581 2.3165 1.4405 4.0124 1.3618 1.3392 1.3322 1.3536 1.7859 1.3985 1.4835 3.1886 9.6207 9.9433 10.7813 5.0081 5.0636 5.0846 5.3567 5.6616 5.7480 5.7759 5.9302 5.8700 6.1240 6.1621 6.1444 6.2256 6.2186 6.2997 6.4392 6.7666 8.3192 0.5289 0.3286 1.3446 0.5309 0.5440 0.2871 0.7746 2.6676 2.1295 1.0269 3.7226 5.4118 4.4076 2.9403 1.3830 35.7837 25.7743 19.1159 18.1847 1.9507 6.9463 4.6085 0.8520 1.5934 2.2877 1.9696 38.5773 33.8997 5.7712 20.6327 3.5895 11.8217 2.4939 20.4279 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