Gaussian 09 GINC-KIMIK2021 CBGUSER 000189917 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.1478031999998 0 1 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32700.inp" -scrdir="/scratch/" chk=000189917.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189917 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 19 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 14 15 15 16 17 18 20 12 13 28 14 29 15 31 10 16 17 17 18 16 20 19 20 19 33 34 12 13 21 12 14 15 22 23 14 24 25 26 27 18 30 19 32 1.3695 1.4147 0.9945 1.4327 0.9874 1.4289 0.9794 1.4624 1.4004 1.4367 1.3364 1.4044 1.3743 1.3596 1.3809 1.3715 1.3686 1.0085 1.0079 1.5593 1.557 1.1338 1.5434 1.5419 1.535 1.1278 1.1113 1.5638 1.11 1.1068 1.111 1.1029 1.4385 1.0809 1.429 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 10 10 16 17 16 19 19 19 33 5 5 5 12 12 13 12 12 12 14 14 15 1 1 1 10 10 11 2 2 2 10 10 14 3 3 3 11 11 13 4 4 4 11 11 26 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 29 31 16 17 17 18 20 20 33 34 34 12 13 21 13 21 21 14 15 22 15 22 22 10 11 23 11 23 23 10 14 24 14 24 24 11 13 25 13 25 25 11 26 27 26 27 27 7 18 18 6 30 30 16 19 19 9 18 18 8 32 32 110.7657 110.0941 110.7668 124.7819 129.0437 106.1712 105.9585 113.3384 118.8026 120.3179 120.7959 118.8733 113.9997 113.7133 107.3443 105.4715 107.8181 108.2458 105.7138 115.608 108.0989 112.4255 107.936 106.7859 109.9175 109.9218 106.2905 104.6206 112.5494 113.5701 111.7344 109.5197 103.2368 105.7385 113.3758 113.335 105.2897 108.023 109.5604 107.69 113.776 112.1371 110.2252 102.7405 110.1621 110.3379 113.4256 109.4214 129.6744 105.6509 124.6745 112.059 121.9157 126.0249 110.158 133.0587 116.7833 118.6106 118.8729 122.5162 127.5268 116.8568 115.6163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 10 10 17 17 10 10 16 16 18 18 17 17 20 20 16 16 20 20 19 19 33 33 34 34 5 5 5 13 13 13 21 21 21 5 5 5 12 12 12 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 2 2 2 10 10 10 24 24 24 5 5 7 7 6 6 16 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 13 13 13 14 14 14 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 10 14 24 11 13 25 11 26 27 12 13 21 12 13 21 7 18 7 18 6 30 6 30 5 30 16 19 5 18 8 32 9 18 7 32 8 18 8 18 1 11 23 1 11 23 1 11 23 2 14 24 2 14 24 2 14 24 1 10 23 1 10 23 1 10 23 3 13 25 3 13 25 3 13 25 4 26 27 4 26 27 4 26 27 3 11 25 3 11 25 3 11 25 6 19 6 19 8 9 8 9 64.6879 -52.1285 -173.134 176.4414 -68.7103 53.7111 75.5308 -166.8854 -50.3866 106.3522 -132.6843 -12.9856 -72.9049 48.0586 167.7573 0.0024 -179.8417 179.4016 -0.4425 179.8783 0.0976 0.5136 -179.267 -0.3463 179.4235 0.0521 -179.9634 179.7502 -0.4323 0.2105 -179.8563 179.744 -0.0526 0.0227 -179.9113 179.4053 -0.8059 0.7289 -179.4822 39.896 157.8696 -78.366 -85.5546 32.419 156.1834 158.9652 -83.0611 40.7033 94.2204 -146.6979 -21.9377 -140.1516 -21.0699 103.6903 -24.9656 94.1161 -141.1237 86.824 -31.1467 -154.2529 -38.2271 -156.1978 80.6959 -157.8027 84.2266 -38.8796 133.2719 18.1931 -106.7472 -99.7267 145.1945 20.2542 17.7871 -97.2917 137.768 -66.8725 -179.6538 57.1798 171.6137 58.8324 -64.3339 53.4195 -59.3618 177.4718 9.1936 122.4498 -111.634 -111.3433 1.913 127.8291 123.8711 -122.8726 3.0435 0.2581 -179.7292 -179.596 0.4167 179.8691 0.0808 -0.1472 -179.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 57078 LenC2= 9629 LenP2D= 31312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.49D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00258 0.00375 0.00572 0.00856 0.01116 0.01254 0.01643 0.01672 0.01704 0.01864 0.01964 0.02088 0.02107 0.02133 0.02229 0.02393 0.03061 0.03622 0.03953 0.04116 0.04243 0.04471 0.04788 0.04900 0.04961 0.05522 0.05547 0.05707 0.05761 0.05958 0.06250 0.06843 0.07094 0.08191 0.09985 0.10773 0.11781 0.12042 0.14083 0.14498 0.15672 0.15895 0.15991 0.15999 0.16307 0.16469 0.16696 0.17630 0.19241 0.20638 0.22053 0.22531 0.23411 0.23921 0.24699 0.24942 0.24961 0.25759 0.26283 0.27644 0.27930 0.28951 0.29993 0.30487 0.30903 0.32112 0.32445 0.32500 0.32711 0.32950 0.33160 0.33460 0.33729 0.35357 0.35960 0.36138 0.38286 0.39736 0.40246 0.41691 0.42220 0.42857 0.45167 0.46257 0.46323 0.46479 0.48091 0.49066 0.50038 0.51156 0.51410 0.51844 0.52483 0.55492 0.98209 RFO step: Lambda=-4.47844121D-07. 1 2 0.00059291 0.00000029 0.00000062 0.00000059 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 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 D98 D99 D100 D101 2.82215 2.72736 1.96443 2.76434 1.89401 2.77125 1.87303 2.79341 2.64047 2.66436 2.54145 2.65663 2.58866 2.58526 2.60596 2.57204 2.57830 1.92436 1.92441 2.90495 2.95291 2.09951 2.92797 2.93668 2.92388 2.08818 2.08237 2.94655 2.09864 2.09467 2.08278 2.09522 2.68049 2.05193 2.69490 2.06583 1.89588 1.82551 1.87939 2.19048 2.24236 1.84619 1.81527 1.97157 2.07046 2.09292 2.07870 2.11155 2.00608 2.01504 1.90117 1.80572 1.86958 1.85512 1.85371 1.96823 1.88624 1.98435 1.87112 1.89559 1.88890 1.91543 1.82563 1.83182 2.01188 1.98848 2.00089 1.87999 1.96305 1.77479 1.90362 1.93226 1.89434 1.89305 1.92350 1.85392 1.96554 1.93084 1.96115 1.83878 1.93726 1.90355 1.92431 1.89567 2.25121 1.84738 2.18453 1.97945 2.12856 2.17468 1.93649 2.30711 2.03955 2.07243 2.07639 2.13436 2.22384 2.03043 2.02891 -0.94193 -2.90308 1.24609 -2.60003 -0.59292 1.52321 1.34101 -2.87155 -0.82284 -2.90188 -0.80096 1.28383 0.35176 2.45268 -1.74572 0.10223 -3.05162 -3.13045 -0.00111 3.04982 -0.12440 0.00295 3.11192 -0.00341 -3.11137 0.00260 3.13412 3.13398 0.00681 -0.00361 3.14014 -3.13484 0.00512 -0.00223 3.13721 3.13669 -0.00320 0.00128 -3.13861 0.81015 2.85459 -1.22623 -1.40247 0.64197 2.84434 2.92496 -1.31379 0.88858 1.32526 -2.93512 -0.89352 -2.75097 -0.72818 1.31343 -0.78466 1.23813 -3.00344 1.72771 -0.29851 -2.51531 -0.45681 -2.48303 1.58337 -2.55240 1.70456 -0.51223 1.87337 -0.15910 -2.27523 -2.23522 2.01549 -0.10063 -0.13998 -2.17246 1.99460 -0.89705 -2.92918 1.27398 -3.00867 1.24238 -0.83765 1.19316 -0.83897 -2.91900 0.61879 2.65213 -1.49282 -1.49076 0.54258 2.68082 2.77171 -1.47814 0.66010 -0.00090 -3.13413 3.12903 -0.00419 -3.13322 0.00667 -0.00218 3.13771 0.00010 0.00002 0.00002 -0.00009 0.00017 0.00006 0.00000 0.00002 0.00012 0.00005 -0.00009 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00009 -0.00004 -0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00002 -0.00001 -0.00006 0.00001 0.00001 0.00013 -0.00012 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00009 -0.00009 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00011 -0.00006 -0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00006 0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00007 0.00000 0.00014 0.00003 0.00003 -0.00002 0.00002 0.00011 -0.00007 0.00003 -0.00006 -0.00004 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00001 0.00011 -0.00001 0.00006 0.00002 0.00001 -0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00002 0.00009 0.00004 0.00001 -0.00005 -0.00001 0.00004 0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00013 0.00001 0.00012 0.00009 -0.00003 0.00007 0.00004 0.00018 -0.00009 0.00006 -0.00024 -0.00003 0.00028 0.00003 -0.00011 -0.00014 -0.00001 -0.00006 0.00002 -0.00010 -0.00002 0.00008 0.00009 0.00007 -0.00021 0.00000 0.00002 0.00005 0.00006 0.00011 0.00003 0.00005 -0.00019 -0.00003 0.00001 0.00001 -0.00005 0.00003 -0.00004 -0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00056 0.00061 0.00054 0.00030 0.00025 0.00020 0.00002 -0.00013 -0.00007 -0.00103 -0.00101 -0.00113 -0.00090 -0.00087 -0.00099 0.00005 0.00015 -0.00006 0.00004 -0.00010 -0.00032 0.00002 -0.00020 -0.00008 0.00015 0.00010 0.00009 0.00019 0.00008 -0.00019 0.00032 0.00009 -0.00008 0.00020 -0.00031 -0.00020 -0.00002 -0.00002 0.00016 -0.00044 -0.00019 -0.00038 -0.00034 -0.00009 -0.00028 -0.00039 -0.00014 -0.00032 0.00014 0.00012 0.00025 0.00009 0.00007 0.00020 0.00023 0.00021 0.00034 0.00008 0.00004 0.00030 0.00011 0.00008 0.00034 0.00027 0.00023 0.00049 -0.00017 0.00003 -0.00009 -0.00012 0.00008 -0.00004 -0.00043 -0.00024 -0.00035 -0.00038 -0.00037 -0.00026 -0.00044 -0.00043 -0.00031 -0.00030 -0.00029 -0.00017 -0.00016 -0.00017 -0.00007 -0.00009 -0.00010 0.00000 -0.00021 -0.00023 -0.00012 -0.00009 -0.00008 0.00001 0.00001 0.00000 -0.00018 -0.00001 -0.00019 0.00030 0.00014 0.00011 -0.00031 0.00030 0.00020 0.00002 0.00012 0.00024 0.00006 -0.00009 -0.00007 -0.00002 -0.00002 -0.00003 -0.00007 0.00006 0.00000 -0.00002 -0.00013 -0.00016 -0.00001 -0.00009 -0.00003 0.00008 0.00001 -0.00005 0.00008 -0.00012 0.00000 0.00001 -0.00002 0.00014 0.00000 -0.00002 -0.00001 -0.00007 -0.00016 0.00001 0.00039 -0.00022 -0.00009 0.00002 0.00017 -0.00004 0.00001 -0.00002 0.00001 0.00012 0.00020 0.00007 0.00010 -0.00017 -0.00039 0.00010 -0.00036 0.00018 -0.00015 0.00035 -0.00006 0.00000 -0.00027 0.00006 -0.00003 0.00010 0.00012 -0.00052 -0.00004 0.00010 -0.00005 0.00041 0.00009 0.00053 -0.00035 -0.00003 -0.00014 -0.00008 0.00007 -0.00020 0.00008 -0.00010 0.00001 0.00012 0.00009 0.00027 -0.00006 -0.00021 0.00010 -0.00007 -0.00001 0.00003 -0.00008 0.00005 -0.00005 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00102 -0.00066 -0.00081 -0.00093 -0.00100 -0.00117 0.00095 0.00091 0.00101 0.00126 0.00166 0.00134 0.00020 0.00060 0.00028 -0.00079 -0.00047 0.00006 0.00038 0.00067 0.00122 -0.00026 0.00029 0.00002 -0.00055 0.00023 0.00019 0.00083 0.00045 -0.00069 0.00056 -0.00064 0.00002 0.00047 -0.00077 0.00030 -0.00039 0.00046 -0.00022 0.00057 0.00025 0.00044 0.00016 -0.00017 0.00003 0.00062 0.00029 0.00048 -0.00015 -0.00046 -0.00021 0.00022 -0.00009 0.00015 -0.00007 -0.00039 -0.00014 0.00023 0.00037 0.00019 0.00058 0.00073 0.00055 0.00076 0.00091 0.00072 -0.00061 -0.00039 -0.00033 -0.00110 -0.00087 -0.00082 -0.00102 -0.00080 -0.00074 -0.00042 -0.00041 -0.00060 -0.00016 -0.00015 -0.00034 -0.00046 -0.00045 -0.00064 -0.00075 -0.00038 -0.00052 -0.00012 0.00026 0.00011 -0.00060 -0.00022 -0.00037 -0.00039 -0.00036 -0.00008 -0.00005 -0.00016 0.00052 -0.00020 0.00048 0.00025 0.00019 0.00004 -0.00031 0.00045 0.00024 0.00005 0.00011 0.00025 0.00017 -0.00016 -0.00004 -0.00008 -0.00005 -0.00005 -0.00006 0.00008 -0.00001 -0.00003 -0.00015 -0.00010 -0.00003 0.00001 -0.00004 0.00014 0.00003 -0.00004 0.00003 -0.00015 -0.00001 0.00001 -0.00003 0.00017 0.00002 -0.00003 -0.00003 0.00002 -0.00012 0.00002 0.00034 -0.00022 -0.00006 0.00005 0.00014 -0.00006 0.00003 -0.00003 0.00000 0.00008 0.00007 0.00008 0.00022 -0.00008 -0.00043 0.00017 -0.00031 0.00035 -0.00024 0.00041 -0.00030 -0.00004 0.00001 0.00009 -0.00014 -0.00004 0.00011 -0.00058 -0.00003 0.00000 -0.00006 0.00049 0.00018 0.00060 -0.00056 -0.00003 -0.00012 -0.00003 0.00013 -0.00009 0.00012 -0.00005 -0.00017 0.00010 0.00010 0.00029 -0.00010 -0.00018 0.00006 -0.00009 0.00004 0.00005 -0.00007 0.00002 -0.00008 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00046 -0.00005 -0.00027 -0.00063 -0.00075 -0.00097 0.00097 0.00078 0.00094 0.00023 0.00066 0.00021 -0.00070 -0.00027 -0.00071 -0.00074 -0.00032 0.00000 0.00041 0.00057 0.00090 -0.00023 0.00010 -0.00006 -0.00039 0.00033 0.00028 0.00102 0.00053 -0.00088 0.00087 -0.00055 -0.00006 0.00067 -0.00108 0.00010 -0.00040 0.00044 -0.00006 0.00013 0.00006 0.00006 -0.00018 -0.00026 -0.00025 0.00023 0.00015 0.00016 -0.00001 -0.00034 0.00004 0.00031 -0.00002 0.00036 0.00015 -0.00018 0.00020 0.00030 0.00042 0.00050 0.00070 0.00081 0.00089 0.00103 0.00114 0.00122 -0.00078 -0.00036 -0.00041 -0.00121 -0.00080 -0.00085 -0.00146 -0.00104 -0.00109 -0.00080 -0.00078 -0.00086 -0.00060 -0.00058 -0.00065 -0.00076 -0.00074 -0.00081 -0.00091 -0.00055 -0.00059 -0.00021 0.00015 0.00011 -0.00081 -0.00045 -0.00049 -0.00048 -0.00044 -0.00008 -0.00004 -0.00017 0.00034 -0.00022 0.00028 2.82239 2.72755 1.96447 2.76403 1.89446 2.77149 1.87308 2.79352 2.64072 2.66453 2.54129 2.65660 2.58858 2.58520 2.60591 2.57198 2.57838 1.92435 1.92438 2.90480 2.95281 2.09948 2.92798 2.93664 2.92402 2.08821 2.08233 2.94657 2.09849 2.09466 2.08279 2.09518 2.68066 2.05194 2.69487 2.06581 1.89590 1.82539 1.87941 2.19082 2.24214 1.84613 1.81532 1.97171 2.07040 2.09294 2.07867 2.11156 2.00616 2.01511 1.90125 1.80594 1.86951 1.85470 1.85388 1.96792 1.88659 1.98410 1.87154 1.89529 1.88886 1.91544 1.82572 1.83168 2.01184 1.98859 2.00031 1.87996 1.96305 1.77473 1.90411 1.93244 1.89493 1.89249 1.92347 1.85380 1.96551 1.93096 1.96106 1.83889 1.93721 1.90338 1.92440 1.89577 2.25150 1.84728 2.18435 1.97950 2.12847 2.17472 1.93654 2.30704 2.03957 2.07235 2.07646 2.13437 2.22386 2.03042 2.02891 -0.94238 -2.90313 1.24583 -2.60066 -0.59367 1.52224 1.34198 -2.87076 -0.82190 -2.90165 -0.80030 1.28404 0.35106 2.45241 -1.74643 0.10149 -3.05194 -3.13045 -0.00070 3.05039 -0.12350 0.00272 3.11202 -0.00347 -3.11176 0.00293 3.13440 3.13501 0.00734 -0.00449 3.14101 -3.13538 0.00506 -0.00156 3.13613 3.13679 -0.00361 0.00173 -3.13867 0.81028 2.85465 -1.22617 -1.40265 0.64171 2.84409 2.92519 -1.31364 0.88874 1.32526 -2.93546 -0.89348 -2.75066 -0.72820 1.31379 -0.78451 1.23795 -3.00325 1.72801 -0.29810 -2.51481 -0.45611 -2.48222 1.58425 -2.55138 1.70570 -0.51101 1.87259 -0.15946 -2.27564 -2.23644 2.01469 -0.10149 -0.14144 -2.17349 1.99351 -0.89785 -2.92997 1.27312 -3.00927 1.24180 -0.83830 1.19240 -0.83971 -2.91981 0.61789 2.65158 -1.49341 -1.49096 0.54273 2.68093 2.77090 -1.47859 0.65961 -0.00138 -3.13456 3.12896 -0.00422 -3.13339 0.00700 -0.00240 3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000034 0.002709 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.030794e-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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 13 13 14 15 15 16 17 18 20 12 13 28 14 29 15 31 10 16 17 17 18 16 20 19 20 19 33 34 12 13 21 12 14 15 22 23 14 24 25 26 27 18 30 19 32 1.4934 1.4433 1.0395 1.4628 1.0023 1.4665 0.9912 1.4782 1.3973 1.4099 1.3449 1.4058 1.3699 1.3681 1.379 1.3611 1.3644 1.0183 1.0184 1.5372 1.5626 1.111 1.5494 1.554 1.5473 1.105 1.1019 1.5592 1.1106 1.1085 1.1022 1.1087 1.4185 1.0858 1.4261 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 13 14 15 10 10 16 17 16 19 19 19 33 5 5 5 12 12 13 12 12 12 14 14 15 1 1 1 10 10 11 2 2 2 10 10 14 3 3 3 11 11 13 4 4 4 11 11 26 5 5 7 5 5 6 6 6 16 8 8 9 7 7 8 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 28 29 31 16 17 17 18 20 20 33 34 34 12 13 21 13 21 21 14 15 22 15 22 22 10 11 23 11 23 23 10 14 24 14 24 24 11 13 25 13 25 25 11 26 27 26 27 27 7 18 18 6 30 30 16 19 19 9 18 18 8 32 32 108.6258 104.5943 107.6811 125.5053 128.4779 105.7787 104.0073 112.9629 118.6284 119.9153 119.1006 120.9832 114.9397 115.4532 108.9288 103.4601 107.1193 106.2906 106.2098 112.7715 108.0736 113.6947 107.2075 108.6092 108.2259 109.7461 104.601 104.9557 115.2721 113.9314 114.6428 107.7152 112.4748 101.6882 109.0694 110.7101 108.5375 108.4639 110.2087 106.2219 112.617 110.6288 112.3654 105.3542 110.9966 109.0656 110.2546 108.6136 128.9847 105.8472 125.1642 113.414 121.9573 124.5998 110.9525 132.1876 116.8576 118.7417 118.9686 122.2897 127.4169 116.3349 116.2481 -DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D98 D99 D100 28 28 28 29 29 29 31 31 31 16 16 16 17 17 17 10 10 17 17 10 10 16 16 18 18 17 17 20 20 16 16 20 20 19 19 33 33 34 34 5 5 5 13 13 13 21 21 21 5 5 5 12 12 12 21 21 21 14 14 14 15 15 15 22 22 22 12 12 12 15 15 15 22 22 22 12 12 12 14 14 14 22 22 22 2 2 2 10 10 10 24 24 24 5 5 7 7 6 6 16 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 13 13 13 14 14 14 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 10 14 24 11 13 25 11 26 27 12 13 21 12 13 21 7 18 7 18 6 30 6 30 5 30 16 19 5 18 8 32 9 18 7 32 8 18 8 18 1 11 23 1 11 23 1 11 23 2 14 24 2 14 24 2 14 24 1 10 23 1 10 23 1 10 23 3 13 25 3 13 25 3 13 25 4 26 27 4 26 27 4 26 27 3 11 25 3 11 25 3 11 25 6 19 6 19 8 9 8 -53.9685 -166.3342 71.396 -148.9708 -33.9719 87.2735 76.8343 -164.5275 -47.1452 -166.2654 -45.8914 73.5579 20.1545 140.5285 -100.0222 5.8573 -174.845 -179.3616 -0.0639 174.7417 -7.1277 0.1693 178.2999 -0.1953 -178.2684 0.1491 179.5716 179.5639 0.3903 -0.2069 179.9168 -179.6128 0.2932 -0.1276 179.7488 179.7192 -0.1835 0.0734 -179.8293 46.4184 163.556 -70.2577 -80.3554 36.7822 162.9685 167.5879 -75.2745 50.9118 75.9321 -168.1702 -51.1947 -157.6193 -41.7215 75.254 -44.958 70.9398 -172.0847 98.9903 -17.1035 -144.1164 -26.1732 -142.267 90.7201 -146.2419 97.6643 -29.3486 107.3363 -9.1158 -130.3608 -128.0689 115.479 -5.7659 -8.0205 -124.4726 114.2824 -51.397 -167.8298 72.9936 -172.3842 71.183 -47.9936 68.3632 -48.0696 -167.2462 35.4542 151.9557 -85.5321 -85.4142 31.0874 153.5996 158.8073 -84.6912 37.821 -0.0518 -179.5722 179.2805 -0.2399 -179.5205 0.382 -0.125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 1.13090 0.86141 1.01764 0.91813 1.41361 1.21599 1.32161 0.48915 0.37807 0.42719 1.13227 0.85952 0.94193 0.89965 1.31122 1.00747 1.14923 0.50509 0.26547 0.34619 1.13231 0.85949 0.94334 0.90632 1.28277 1.02946 1.14667 0.48688 0.26261 0.38986 1.13229 0.85954 0.94416 0.89153 1.18462 1.16811 1.10959 0.41499 0.36134 0.36369 1.15922 0.83098 0.82672 0.72819 0.97138 1.09400 1.01238 0.09900 0.33207 0.14344 1.15979 0.83031 0.88543 0.76809 0.95814 0.93842 1.01662 0.00336 0.28919 0.23118 1.15971 0.83039 0.88264 0.72883 1.03737 0.93527 0.96556 0.09772 0.27727 0.13201 1.15972 0.83040 0.88352 0.73066 1.11565 0.89675 0.92318 0.25185 0.21435 0.06039 1.15904 0.83135 0.82166 0.73038 0.98110 1.13974 1.04414 0.19473 0.43760 0.26637 1.17434 0.81401 0.73003 0.61311 0.79246 0.90560 0.90691 -0.00623 0.14042 0.12980 1.17430 0.81400 0.72673 0.56488 0.85960 0.89559 0.88717 -0.01251 0.07892 0.13022 1.17445 0.81396 0.75396 0.55398 0.92034 0.74231 0.86830 0.07755 0.04820 0.14675 1.17440 0.81404 0.74272 0.53476 0.89452 0.73204 0.93848 0.04954 0.05716 0.21179 1.17440 0.81406 0.74067 0.57482 0.86617 0.77638 0.92082 0.12098 0.05576 0.16505 1.17437 0.81419 0.74332 0.63559 0.93894 0.87510 0.78732 0.18949 0.16660 0.10383 1.17429 0.81410 0.76672 0.27350 0.85165 0.85061 0.88078 0.02104 0.17268 0.05664 1.17444 0.81418 0.78174 0.42972 0.90763 0.81393 0.83549 0.11968 0.18595 0.14712 1.17421 0.81404 0.75163 0.38637 0.91718 0.86872 0.85122 -0.01958 0.21756 0.14084 1.17442 0.81409 0.77784 0.25350 0.89397 0.79590 0.85406 0.12284 0.11766 0.03303 1.17447 0.81425 0.78162 0.47550 0.84154 0.80142 0.90793 0.20159 0.19801 0.16403 0.49578 0.21557 0.49820 0.21000 0.51552 0.24439 0.51678 0.21683 0.51862 0.24427 0.51252 0.24528 0.51601 0.27059 0.47689 0.17114 0.48436 0.15399 0.51476 0.20736 0.49364 0.15311 0.51106 0.24985 0.49225 0.16662 0.49158 0.17626 -1.0774 -0.4714 2.3806 2.6552 -113.0168 -117.5377 -117.6557 -10.4695 -5.4049 -1.2332 3.0532 -1.4676 -1.5856 -10.4695 -5.4049 -1.2332 164.5223 7.8007 6.0481 -7.7910 -5.1204 110.4449 1.3525 1.6394 -10.8478 -4.6598 -6038.5059 -1001.8978 -859.2962 -404.3121 -38.5779 -17.3996 -23.0312 -79.7884 -44.3816 -1215.8723 -1263.9589 -319.8562 -81.7504 -26.0049 -10.9594 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 0 269.1478031999998 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440052 0.000000 4.540655 2.601445 0.000000 2.863325 6.052500 4.839877 0.000000 2.844585 3.238736 4.465667 5.394899 0.000000 4.170482 5.362219 6.755312 6.872394 2.302938 0.000000 4.972250 2.621179 4.929960 7.403627 2.497442 3.641789 0.000000 6.685899 5.035680 7.365090 9.391491 4.111599 3.779408 2.446803 0.000000 6.986059 6.755674 8.803130 9.797617 4.690120 3.101055 4.219300 2.360655 0.000000 2.455486 2.530899 3.065719 4.433433 1.478208 3.729552 3.122801 5.241511 6.121637 0.000000 2.488875 3.695269 2.449552 2.504260 3.800231 5.842331 5.362823 7.606204 8.472912 2.448084 0.000000 1.493415 3.734211 3.373034 2.963009 2.542541 4.373887 4.603102 6.596632 7.162367 1.537231 1.549412 0.000000 3.034291 1.443256 2.452725 4.694403 2.571440 4.806949 3.121325 5.471413 6.772162 1.562614 2.489992 2.433744 0.000000 3.323718 2.425645 1.462825 3.891201 3.797573 6.054051 4.606432 6.998822 8.261325 2.420786 1.554023 2.481930 1.559245 0.000000 2.729329 4.868667 3.650816 1.466480 4.913866 6.738161 6.554468 8.713560 9.449386 3.750929 1.547250 2.578850 3.590719 2.596440 0.000000 4.092464 3.239353 5.119022 6.707560 1.397274 2.326913 1.369858 2.735438 3.696888 2.556682 4.954464 3.866317 3.133642 4.595229 6.092289 0.000000 2.959891 4.641897 5.659652 5.578474 1.409918 1.344875 3.584210 4.521042 4.349100 2.601258 4.547229 3.048713 3.844005 4.913624 5.452769 2.238670 0.000000 4.713864 4.650894 6.468676 7.470996 2.246514 1.405831 2.475205 2.416680 2.444184 3.683329 6.035012 4.743645 4.451679 5.883042 7.065356 1.418453 2.168018 0.000000 6.065056 5.399912 7.497334 8.848262 3.580511 2.588975 2.855724 1.379015 1.364379 4.939489 7.324917 6.110872 5.490107 6.995336 8.368229 2.423519 3.578797 1.426081 0.000000 6.178129 3.797053 6.206050 8.717228 3.639450 4.107489 1.368060 1.361065 3.596903 4.463660 6.726071 5.922329 4.442795 5.932779 7.884349 2.282622 4.454030 2.722355 2.356429 0.000000 3.393614 2.647458 2.758872 4.934617 2.117772 4.221124 3.336899 5.474651 6.460461 1.111013 2.772446 2.145438 2.156407 2.683642 4.267895 2.957147 3.178440 4.095049 5.266173 4.638270 0.000000 3.358432 4.216835 2.375318 2.815984 4.386455 6.403132 5.931525 8.194624 9.064888 2.994106 1.105017 2.164273 3.242055 2.156867 2.169387 5.545604 5.094061 6.624618 7.919574 7.296375 2.916657 0.000000 2.067428 4.622811 4.030922 3.054918 2.968040 4.422512 5.235413 7.057720 7.371224 2.241362 2.236094 1.101942 3.438285 3.403342 3.133913 4.345417 3.091994 5.022652 6.429962 6.507018 2.497398 2.396967 0.000000 2.799104 2.131136 3.394930 4.714017 2.772129 4.736378 3.316601 5.437529 6.627165 2.192947 2.951659 2.784099 1.110550 2.211177 3.643309 3.248224 3.869431 4.413109 5.407627 4.515903 3.075839 3.913742 3.855945 0.000000 3.825833 2.907071 2.118671 4.083795 4.633640 6.830303 5.228919 7.587607 8.929475 3.376045 2.229023 3.324759 2.208563 1.108453 2.634469 5.333708 5.731692 6.615546 7.661910 6.485419 3.761713 2.893551 4.294036 2.437225 0.000000 3.825796 5.329405 3.693326 2.054572 5.844403 7.770082 7.301740 9.559283 10.431912 4.566000 2.173207 3.510082 4.223439 2.926389 1.102160 6.972118 6.477367 8.028679 9.304855 8.639608 4.923858 2.414753 4.001457 4.370639 2.734017 0.000000 2.626951 4.772179 4.069637 2.131918 4.902628 6.649518 6.377333 8.453449 9.209768 3.908052 2.193418 2.942563 3.480155 2.767107 1.108742 5.962907 5.457366 6.907692 8.142815 7.644070 4.635908 3.085277 3.705021 3.203767 2.513480 1.795595 0.000000 4.701681 1.039532 3.531620 6.687316 2.899370 4.765493 1.625114 4.011986 5.823226 2.689065 4.412623 4.111132 2.030265 3.328853 5.615909 2.491627 4.274474 3.863689 4.460076 2.759900 2.823670 4.953923 4.920574 2.493517 3.862253 6.192212 5.473385 0.000000 4.991723 1.951821 1.002269 5.692576 4.402703 6.672782 4.351165 6.772024 8.406649 3.179965 3.231476 3.889534 2.372631 1.970599 4.463454 4.784486 5.717473 6.183062 7.066152 5.538928 2.828460 3.294097 4.608012 3.339616 2.515866 4.577077 4.720984 2.857814 0.000000 2.567528 5.261777 5.844790 4.929565 2.188038 2.155497 4.582571 5.601227 5.255881 2.916790 4.337687 2.792091 4.248602 5.038261 5.069598 3.274818 1.085832 3.224064 4.610323 5.523068 3.492099 4.824933 2.559064 4.269404 5.849762 6.115859 5.169723 5.065585 6.081179 0.000000 2.237927 6.065478 5.249975 0.991163 4.952343 6.188586 7.092645 8.911318 9.135982 4.229751 2.806347 2.754464 4.642179 4.160494 2.003969 6.270260 4.948130 6.889528 8.268323 8.354142 4.876200 3.314596 2.815880 4.522022 4.421231 2.863020 2.306490 6.571747 6.008292 4.235829 0.000000 6.995622 3.984184 6.453466 9.412173 4.562423 5.199605 2.096082 2.088934 4.448122 5.179262 7.296527 6.671931 4.906641 6.314859 8.460028 3.274474 5.492290 3.815356 3.328113 1.093192 5.270739 7.841041 7.321858 5.011070 6.770580 9.125501 8.197706 2.997449 5.664518 6.546393 9.122046 0.000000 6.855721 7.244080 9.115030 9.635046 4.790984 2.812771 4.830321 3.286862 1.018327 6.263953 8.533152 7.128320 7.075121 8.504298 9.438470 4.050519 4.150696 2.653769 2.069865 4.421099 6.643454 9.113620 7.222397 6.906586 9.202934 10.462949 9.226860 6.379848 8.819748 4.911920 8.912269 5.349420 0.000000 7.933299 7.373285 9.541320 10.755738 5.591487 4.116177 4.775647 2.542893 1.018354 6.986298 9.359341 8.096122 7.529047 9.047145 10.351730 4.485002 5.345997 3.355973 2.061564 3.896696 7.288926 9.954957 8.341240 7.374170 9.679961 11.315098 10.079579 6.392607 9.070433 6.269625 10.105521 4.557406 1.772489 0.000000 0.7205072 0.2034467 0.1655857 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= 221 221 221 221 221 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 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= 11026 NPrTT= 57078 LenC2= 9717 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.23D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1025.31020646360 -1025.29961281634 0.010593647259 -1025.53349764539 -0.233884829049 -1025.54300749362 -0.009509848226 -1025.57740821993 -0.034400726312 -1025.58055582791 -0.003147607975 -1025.58087566158 -0.000319833676 -1025.58090931172 -0.000033650133 -1025.58091286297 -0.000003551256 -1025.58082184651 0.000091016463 -1025.58082204750 -0.000000200996 -1025.58082218065 -0.000000133146 -1025.58082240048 -0.000000219834 -1025.58082240779 -0.000000007310 -1025.58082240831 -0.000000000515 -1025.58082240843 -0.000000000126 -1025.58082240847 -0.000000000037 -1025.58082240846 0.000000000008 -1025.58082241 18 1.021470216354e+03 -5.642236214687e+03 1.974618652935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23895874e-01 -1.85459423e-01 9.36600089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 9 8 8 8 7 7 7 7 7 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 0.007205052 -0.054101833 0.041127060 0.013185740 0.032178960 0.005985384 -0.020835843 0.017271554 -0.009548032 -0.007677466 -0.011624282 -0.023253136 0.005727896 -0.004128168 0.003189678 0.005985734 -0.004416422 0.005956688 -0.014778595 -0.000895277 0.005803814 0.000337223 -0.000942163 0.001532859 -0.004944961 0.000829077 0.000364153 -0.000284058 0.002274207 -0.007151737 -0.003100349 0.006576534 -0.001598666 -0.004093398 0.042989962 -0.040024081 0.003742678 -0.013091761 0.003423643 0.000954235 -0.006848482 -0.001299364 -0.006890372 0.007481507 0.002421171 0.018035256 -0.002084884 -0.001112363 -0.000149427 0.012244892 -0.019962566 -0.012475554 0.005123657 -0.005847369 -0.001068569 0.002529564 -0.004580728 0.005572858 -0.001410356 0.001187004 -0.000110902 -0.010999637 0.011128970 0.002925992 -0.005597181 0.011337752 -0.000964076 0.005284952 0.001800860 -0.001432514 -0.003993745 -0.006399205 0.002681003 -0.004822134 0.000722931 0.006716630 0.001763554 0.005426153 0.002657063 0.002169802 0.006750262 -0.000858714 -0.003600489 0.001962933 -0.000836233 0.002018632 0.002624235 -0.002167606 -0.001980499 0.002493055 0.006141982 -0.006212172 -0.000894573 -0.002064605 -0.002968998 0.005675516 -0.003797739 -0.003818736 0.007435671 0.006661639 0.002800365 -0.006677974 0.054101833 0.011722735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1025.61627598526 -1025.61633615017 -0.000060164909 -1025.61633351327 0.000002636898 -1025.61633704169 -0.000003528426 -1025.61637639206 -0.000039350370 -1025.61637633479 0.000000057274 -1025.61637664577 -0.000000310982 -1025.61637678575 -0.000000139976 -1025.61637682058 -0.000000034830 -1025.61637682079 -0.000000000213 -1025.61637682079 -0.000000000001 -1025.61637682082 -0.000000000029 -1025.61637682 12 1.021126950307e+03 -5.681900900549e+03 1.994490674465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.275430 -18.760849 -18.749454 -18.748102 -14.092579 -14.045280 -14.036213 -14.024005 -14.018781 -10.017616 -10.009294 -10.000471 -9.989084 -9.988000 -9.980839 -9.968614 -9.959870 -9.958505 -9.953606 -9.925354 -1.090930 -0.980153 -0.941778 -0.929223 -0.927459 -0.907177 -0.884803 -0.850851 -0.818254 -0.780960 -0.725791 -0.698304 -0.659348 -0.630133 -0.623632 -0.616969 -0.576615 -0.556399 -0.535375 -0.528677 -0.511649 -0.498055 -0.489146 -0.480530 -0.472306 -0.450874 -0.448796 -0.439412 -0.438797 -0.423301 -0.418782 -0.413375 -0.407934 -0.393571 -0.384756 -0.360857 -0.360510 -0.352139 -0.345797 -0.341113 -0.328489 -0.315505 -0.311314 -0.283163 -0.276383 -0.274012 -0.271102 -0.261074 -0.251289 -0.229551 -0.226798 -0.223241 -0.220075 -0.210874 -0.084706 -0.060045 -0.031881 -0.015197 0.041877 0.046266 0.052451 0.067050 0.076323 0.078806 0.082306 0.084693 0.092469 0.102571 0.117188 0.121930 0.125410 0.127961 0.132889 0.142843 0.147030 0.150966 0.155374 0.168089 0.173921 0.186904 0.191691 0.193885 0.196777 0.206358 0.210281 0.225394 0.236824 0.237684 0.241433 0.244623 0.259541 0.261860 0.266411 0.289051 0.292109 0.295464 0.308547 0.310940 0.316689 0.320298 0.335585 0.342535 0.349326 0.356516 0.358265 0.371374 0.373719 0.377264 0.388265 0.398003 0.398056 0.405963 0.416894 0.423634 0.427887 0.438899 0.460277 0.463172 0.476921 0.485316 0.494483 0.501584 0.510119 0.519246 0.545425 0.554466 0.563352 0.566138 0.591373 0.594184 0.616466 0.623915 0.630408 0.656045 0.659315 0.678174 0.683065 0.713854 0.727193 0.744031 0.765649 0.787810 0.799924 0.802212 0.812242 0.827384 0.837889 0.852442 0.868118 0.895352 0.905147 0.912724 0.927825 0.930304 0.948847 0.958183 0.973555 1.001450 1.003433 1.005921 1.021304 1.036236 1.042290 1.060260 1.071327 1.092350 1.099816 1.135361 1.140018 1.157324 1.162418 1.183566 1.193756 1.217857 1.248494 1.267151 1.312104 1.343119 1.357385 1.425310 1.442360 1.457585 1.501181 1.562366 1.668072 1.721085 1.820690 1.987370 22.327919 22.423967 22.445597 22.483651 22.514259 22.547300 22.556214 22.612358 22.626616 22.669309 22.694297 31.429636 31.469829 31.500292 31.524765 31.544547 41.488052 41.532915 41.595133 52.979397 37.168736 29.118880 29.117920 29.117292 22.044726 22.045709 22.045586 22.047074 22.046182 15.956407 15.959008 15.952770 15.955122 15.956277 15.956632 15.958818 15.958732 15.950806 15.959618 15.955333 3.650590 1.791000 2.312314 2.543330 1.857171 2.597525 2.002068 2.024203 2.105778 1.751984 1.842312 1.670507 1.760286 1.759581 1.700702 1.726515 1.681768 1.635284 1.492662 1.617658 1.553902 1.401632 1.542153 1.724718 1.391265 1.632992 1.627235 1.266868 1.858460 1.678129 1.549681 1.710898 1.544936 1.628104 1.434436 1.877648 1.693349 1.567345 1.374576 1.771449 2.267887 2.241609 2.364747 2.107219 2.219228 1.684132 2.000257 1.645986 1.933275 2.089816 2.155624 2.198911 1.743525 2.286619 1.783940 1.892797 1.984881 2.297782 1.871532 1.588968 1.966606 1.793913 2.063723 1.403202 1.601085 1.685206 1.412446 1.536974 1.525172 1.869116 1.624750 1.480937 1.637033 2.157813 1.580283 1.777581 1.824798 1.776271 1.827805 1.939342 1.901228 1.904376 1.489181 1.935329 1.379047 1.674224 1.546642 1.816668 1.612530 1.784988 1.569340 1.542332 1.606494 1.968761 1.658498 1.429705 1.799037 1.862582 2.063843 2.109263 1.758722 2.028404 1.830975 2.052542 2.039576 2.232278 2.131260 2.295934 1.756477 2.212054 2.165638 2.138548 2.376837 2.301289 2.371648 2.470683 2.269152 2.389698 2.173332 2.013584 1.897044 2.048084 2.016465 2.805711 3.198552 2.060159 2.178986 2.216140 2.540593 2.412757 2.539116 2.249195 2.230341 2.374320 2.245418 2.119334 2.185109 2.517135 2.341633 2.492141 2.579988 2.676205 2.676939 2.656883 2.691760 2.703813 2.793601 2.638051 2.854833 2.692445 2.778886 2.806597 2.874524 3.008475 2.820796 2.971764 2.875275 3.005558 2.964016 2.826470 2.790244 3.028646 2.891453 2.962620 2.842963 2.752550 3.007641 2.878946 2.905907 2.900424 2.958514 3.047745 2.965631 2.987361 3.255934 2.956172 3.340049 3.314170 3.526730 3.755833 3.600015 4.012034 3.735595 4.044250 4.728426 4.968600 5.091415 6.205893 57.407839 57.417413 57.401668 57.398397 57.405657 57.409291 57.403225 57.382929 57.395174 57.380219 57.395354 80.071337 80.071586 80.071249 80.070000 80.068725 105.850944 105.849376 105.842538 135.436756 1.021126950307D+03 PT9163.600S 2017-10-24T00:48:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 F O O O N N N N N 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 -0.173707 -0.418033 -0.439726 -0.429865 -0.197383 -0.080520 -0.046768 -0.066468 -0.606106 -0.200447 -0.118893 -0.099799 -0.149450 -0.209106 -0.428750 0.137983 -0.209874 -0.102177 0.162681 -0.360352 0.288649 0.291799 0.240091 0.266391 0.237110 0.242209 0.213399 0.351963 0.361650 0.277876 0.353252 0.239087 0.341132 0.332152 0.00000 -14.04528 -14.03621 -14.02401 -14.01878 -10.01762 -10.00929 -10.00047 -9.98908 -9.98800 -9.98084 -9.96861 -9.95987 -9.95850 -9.95361 -9.92535 -1.09093 -0.98015 -0.94178 -0.92922 -0.92746 -0.90718 -0.88480 -0.85085 -0.81825 -0.78096 -0.72579 -0.69830 -0.65935 -0.63013 -0.62363 -0.61697 -0.57662 -0.55640 -0.53537 -0.52868 -0.51165 -0.49805 -0.48915 -0.48053 -0.47231 -0.45087 -0.44880 -0.43941 -0.43880 -0.42330 -0.41878 -0.41338 -0.40793 -0.39357 -0.38476 -0.36086 -0.36051 -0.35214 -0.34580 -0.34111 -0.32849 -0.31551 -0.31131 -0.28316 -0.27638 -0.27401 -0.27110 -0.26107 -0.25129 -0.22955 -0.22680 -0.22324 -0.22008 -0.21087 -0.08471 -0.06005 -0.03188 -0.01520 0.04188 0.04627 0.05245 0.06705 0.07632 0.07881 0.08231 0.08469 0.09247 0.10257 0.11719 0.12193 0.12541 0.12796 0.13289 0.14284 0.14703 0.15097 0.15537 0.16809 0.17392 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-0.01060 -0.00837 0.22371 -0.10153 0.11692 -0.20126 0.34333 -0.31958 -0.06473 0.03600 0.01998 -0.03962 0.00477 -0.01758 -0.01709 -0.03403 -0.02029 0.00306 0.03328 0.06017 0.01437 -0.00151 0.00236 -0.02455 -0.01824 0.01052 0.00252 -0.00413 0.01193 -0.00022 0.00099 0.00069 -0.00191 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 1.13099 0.86137 1.01947 0.93484 1.40218 1.34660 1.15989 0.50651 0.48310 0.39270 1.13226 0.85954 0.93227 0.91425 1.10390 1.05937 1.29709 0.32102 0.35868 0.51586 1.13234 0.85945 0.94367 0.91966 1.22919 1.12325 1.08838 0.44533 0.34254 0.38005 1.13236 0.85949 0.94697 0.90653 1.17365 0.96894 1.29357 0.41066 0.25448 0.49902 1.15921 0.83096 0.82940 0.71526 0.98243 0.98041 1.11919 0.11960 0.06892 0.39663 1.15983 0.83024 0.88858 0.78283 0.97547 1.04058 0.88444 0.04264 0.17983 0.28840 1.15961 0.83050 0.86384 0.77470 1.05517 0.97713 0.94171 0.21917 0.06334 0.34106 1.15971 0.83040 0.88440 0.72871 1.09351 0.94525 0.90262 0.21226 -0.00917 0.31118 1.15906 0.83134 0.82209 0.74042 0.98000 0.99880 1.17653 0.20092 0.19154 0.50234 1.17433 0.81402 0.73301 0.57586 0.76431 0.89890 0.94826 -0.00396 0.03020 0.15485 1.17430 0.81399 0.72765 0.56344 0.85365 0.85522 0.93038 0.00214 0.00369 0.19550 1.17460 0.81384 0.75337 0.64310 0.91498 0.89407 0.67251 0.08285 0.15536 0.04618 1.17442 0.81406 0.73751 0.55827 0.86691 0.75710 0.92681 0.06998 0.06121 0.22606 1.17443 0.81401 0.73718 0.59886 0.89498 0.85394 0.79697 0.11438 0.10342 0.04958 1.17441 0.81422 0.74260 0.63651 0.93700 0.71688 0.92750 0.19316 0.07260 0.19172 1.17425 0.81407 0.76591 0.24775 0.86959 0.88942 0.84304 -0.00260 -0.05550 0.19560 1.17442 0.81415 0.78224 0.44221 0.88904 0.86141 0.81225 0.08825 0.12139 0.20448 1.17419 0.81398 0.75136 0.39108 0.91932 0.85257 0.87662 -0.00332 0.10116 0.23780 1.17442 0.81406 0.77940 0.25002 0.89095 0.88431 0.77219 0.09881 -0.00726 0.17375 1.17446 0.81420 0.78211 0.46313 0.83369 0.96870 0.75443 0.18347 0.14761 0.19991 0.50428 0.21290 0.50768 0.20215 0.51702 0.23115 0.51266 0.25472 0.51722 0.26182 0.51627 0.24336 0.51393 0.27928 0.43583 0.15147 0.46441 0.15858 0.51179 0.20627 0.48421 0.15866 0.51450 0.23037 0.48533 0.16379 0.48541 0.17475 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 F O O O N N N N N 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 -0.237652 -0.494249 -0.463862 -0.445667 -0.202018 -0.072839 -0.226210 -0.058850 -0.603046 -0.089789 -0.119978 -0.150858 -0.192352 -0.137736 -0.406599 0.258473 -0.189837 -0.114777 0.169359 -0.321723 0.282816 0.290170 0.251837 0.232625 0.220963 0.240373 0.206793 0.412697 0.377009 0.281940 0.357124 0.255138 0.350885 0.339838 0.00000 1.64415024e+00 -6.08498525e-01 2.14831585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1790 -1.5466 0.5460 4.4894 -117.2662 -123.9425 -117.4075 -6.4413 -2.4360 3.2192 2.2725 -4.4037 2.1312 -6.4413 -2.4360 3.2192 253.2202 0.1294 -3.8796 42.9076 -2.6163 45.9555 11.1559 -5.5905 -2.9927 -18.0224 -5672.6178 -1569.2047 -332.0351 -772.3852 -112.3698 -197.7966 56.5427 -195.3027 81.1375 -1474.9061 -1094.6532 -327.2548 29.1328 -71.2846 -57.1302 0 -1025.6163768 7.088E-9 4.885E-5 1.6895507,-3.2740518,1.5845011,-4.7889561,-1.8110904,2.3933907 C01 [X(C11H14F1N5O3)] 1.6441502 -0.6084985 0.2148316 @ 0.000043786 -0.000037611 0.000086748 -0.000038055 0.000035793 -0.000080907 0.000015071 -0.000105279 0.000091772 0.000003859 -0.000059522 -0.000032055 -0.000041598 0.000024132 -0.000030622 -0.000083885 0.000020176 0.000011573 0.000103158 -0.000024927 0.000079664 -0.000007936 -0.000002972 0.000034692 0.000043722 -0.000014273 -0.000007284 -0.000056996 -0.000034655 -0.000018933 0.000090025 0.000047793 -0.000071713 0.000003425 0.000004889 -0.000073494 -0.000064796 -0.000087829 0.000064252 -0.000070798 -0.000023644 -0.000050448 -0.000012497 0.000051419 0.000064079 -0.000042701 0.000154877 0.000018700 0.000092433 -0.000057190 0.000022540 0.000058642 -0.000024807 -0.000007400 -0.000065051 0.000023330 0.000020200 0.000009370 -0.000034950 -0.000139367 -0.000013466 0.000019380 0.000011284 -0.000043781 -0.000021534 0.000016097 0.000010006 0.000015549 -0.000002861 -0.000010219 0.000035668 -0.000028991 -0.000001216 0.000008029 -0.000015508 0.000003779 0.000013099 -0.000016836 0.000002647 -0.000014066 -0.000012922 0.000022302 -0.000034328 -0.000007419 0.000094217 0.000143091 0.000018496 -0.000010929 -0.000006143 -0.000012301 -0.000009380 -0.000005274 0.000012069 -0.000014274 -0.000004778 0.000047439 0.000003909 0.000000220 0.000004526 -0.000012775 -0.000003665 0.000004934 269.1478031999998 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189917 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H14FN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1478031999998 0 1 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18823.inp" -scrdir="/scratch/" chk=000189917-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 000189917 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 19 16 16 16 14 14 14 14 14 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 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 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 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| 0.000452 0.000093 0.033143 0.011279 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.755164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.6669030952 228 536 228 74 74 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 0 269.1478031999998 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.440052 0.000000 4.540655 2.601446 0.000000 2.863324 6.052500 4.839877 0.000000 2.844586 3.238736 4.465667 5.394899 0.000000 4.170482 5.362219 6.755312 6.872394 2.302938 0.000000 4.972250 2.621180 4.929961 7.403627 2.497442 3.641789 0.000000 6.685899 5.035680 7.365090 9.391491 4.111599 3.779408 2.446803 0.000000 6.986059 6.755674 8.803130 9.797616 4.690119 3.101055 4.219299 2.360655 0.000000 2.455487 2.530898 3.065719 4.433433 1.478208 3.729552 3.122801 5.241510 6.121637 0.000000 2.488874 3.695269 2.449552 2.504260 3.800231 5.842330 5.362824 7.606204 8.472911 2.448084 0.000000 1.493415 3.734211 3.373034 2.963009 2.542542 4.373887 4.603103 6.596632 7.162367 1.537232 1.549412 0.000000 3.034291 1.443256 2.452725 4.694404 2.571440 4.806949 3.121325 5.471413 6.772161 1.562613 2.489992 2.433744 0.000000 3.323718 2.425646 1.462826 3.891201 3.797573 6.054051 4.606433 6.998822 8.261326 2.420786 1.554023 2.481931 1.559245 0.000000 2.729329 4.868666 3.650816 1.466481 4.913866 6.738161 6.554468 8.713560 9.449385 3.750929 1.547250 2.578850 3.590719 2.596439 0.000000 4.092465 3.239353 5.119023 6.707560 1.397274 2.326913 1.369858 2.735437 3.696888 2.556683 4.954464 3.866317 3.133642 4.595229 6.092289 0.000000 2.959891 4.641896 5.659652 5.578474 1.409918 1.344875 3.584210 4.521042 4.349100 2.601258 4.547229 3.048713 3.844005 4.913624 5.452768 2.238670 0.000000 4.713864 4.650894 6.468677 7.470996 2.246514 1.405831 2.475205 2.416679 2.444184 3.683330 6.035012 4.743646 4.451680 5.883042 7.065356 1.418453 2.168018 0.000000 6.065057 5.399912 7.497335 8.848262 3.580511 2.588976 2.855724 1.379014 1.364378 4.939490 7.324918 6.110873 5.490108 6.995337 8.368229 2.423519 3.578797 1.426081 0.000000 6.178128 3.797053 6.206050 8.717227 3.639449 4.107489 1.368059 1.361065 3.596903 4.463659 6.726071 5.922329 4.442795 5.932779 7.884348 2.282621 4.454029 2.722354 2.356429 0.000000 3.393614 2.647458 2.758872 4.934617 2.117771 4.221123 3.336898 5.474650 6.460460 1.111013 2.772446 2.145438 2.156406 2.683642 4.267895 2.957147 3.178440 4.095049 5.266173 4.638269 0.000000 3.358432 4.216835 2.375317 2.815984 4.386455 6.403132 5.931525 8.194624 9.064887 2.994106 1.105017 2.164273 3.242055 2.156866 2.169387 5.545604 5.094060 6.624618 7.919574 7.296374 2.916657 0.000000 2.067428 4.622811 4.030922 3.054918 2.968039 4.422511 5.235412 7.057719 7.371223 2.241362 2.236094 1.101942 3.438284 3.403342 3.133913 4.345417 3.091994 5.022652 6.429961 6.507017 2.497398 2.396968 0.000000 2.799104 2.131136 3.394930 4.714017 2.772129 4.736378 3.316601 5.437529 6.627164 2.192947 2.951659 2.784099 1.110551 2.211178 3.643309 3.248224 3.869430 4.413110 5.407627 4.515902 3.075839 3.913742 3.855945 0.000000 3.825833 2.907071 2.118671 4.083796 4.633641 6.830303 5.228920 7.587607 8.929475 3.376045 2.229023 3.324759 2.208563 1.108452 2.634469 5.333709 5.731692 6.615547 7.661911 6.485419 3.761713 2.893551 4.294036 2.437225 0.000000 3.825796 5.329405 3.693326 2.054572 5.844403 7.770082 7.301740 9.559283 10.431911 4.566000 2.173207 3.510082 4.223439 2.926389 1.102160 6.972119 6.477367 8.028679 9.304856 8.639608 4.923858 2.414753 4.001458 4.370639 2.734017 0.000000 2.626951 4.772178 4.069637 2.131918 4.902628 6.649517 6.377333 8.453449 9.209767 3.908052 2.193418 2.942562 3.480155 2.767106 1.108743 5.962907 5.457366 6.907693 8.142816 7.644070 4.635907 3.085277 3.705021 3.203767 2.513480 1.795595 0.000000 4.701680 1.039532 3.531620 6.687316 2.899370 4.765493 1.625115 4.011986 5.823226 2.689065 4.412623 4.111132 2.030264 3.328853 5.615909 2.491627 4.274474 3.863689 4.460076 2.759900 2.823670 4.953923 4.920574 2.493517 3.862252 6.192212 5.473384 0.000000 4.991723 1.951821 1.002270 5.692577 4.402703 6.672783 4.351166 6.772025 8.406649 3.179965 3.231476 3.889535 2.372631 1.970599 4.463454 4.784486 5.717473 6.183062 7.066153 5.538928 2.828461 3.294097 4.608013 3.339616 2.515866 4.577077 4.720984 2.857814 0.000000 2.567529 5.261777 5.844789 4.929565 2.188038 2.155497 4.582571 5.601227 5.255880 2.916790 4.337686 2.792090 4.248602 5.038261 5.069597 3.274819 1.085833 3.224065 4.610324 5.523067 3.492099 4.824932 2.559063 4.269404 5.849762 6.115858 5.169723 5.065585 6.081179 0.000000 2.237926 6.065478 5.249975 0.991163 4.952344 6.188585 7.092645 8.911318 9.135981 4.229751 2.806347 2.754463 4.642179 4.160494 2.003969 6.270260 4.948130 6.889529 8.268323 8.354142 4.876201 3.314597 2.815881 4.522021 4.421230 2.863020 2.306489 6.571747 6.008293 4.235829 0.000000 6.995623 3.984185 6.453467 9.412174 4.562423 5.199606 2.096082 2.088935 4.448123 5.179262 7.296527 6.671932 4.906641 6.314860 8.460028 3.274474 5.492290 3.815356 3.328113 1.093193 5.270739 7.841041 7.321858 5.011071 6.770580 9.125502 8.197707 2.997450 5.664518 6.546393 9.122046 0.000000 6.855722 7.244081 9.115031 9.635046 4.790984 2.812772 4.830321 3.286862 1.018326 6.263954 8.533153 7.128320 7.075121 8.504299 9.438471 4.050519 4.150697 2.653769 2.069865 4.421099 6.643454 9.113620 7.222397 6.906586 9.202935 10.462949 9.226860 6.379848 8.819749 4.911920 8.912269 5.349421 0.000000 7.933299 7.373285 9.541320 10.755738 5.591487 4.116177 4.775646 2.542892 1.018354 6.986298 9.359341 8.096122 7.529047 9.047145 10.351730 4.485002 5.345997 3.355973 2.061564 3.896695 7.288926 9.954957 8.341239 7.374169 9.679960 11.315098 10.079578 6.392607 9.070433 6.269625 10.105520 4.557406 1.772489 0.000000 C11H14FN5O3 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 0 269.1478031999998 AuxInfo=1/0/N:15,20,17,11,12,18,10,14,13,19,16,1,9,8,7,6,5,4,3,2/CRV:2.3,3.3,6.3,10.3,11.3,14.2,15.2,16.2/rA:34FOOONN2N2N2NCCCCCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s5;;s1s10s11;s2s10;s3s11s13;s4s11;s5s7;s5s6;s6s16;s8s9s18;s7s8;s10;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s20;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7205072 0.2034467 0.1655857 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= 11026 NPrTT= 57078 LenC2= 9717 LenP2D= 31719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.23D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1025.35838456494 -1025.32631303160 0.032071533344 -1025.56109565682 -0.234782625219 -1025.56145899180 -0.000363334979 -1025.61279540367 -0.051336411871 -1025.61600459637 -0.003209192707 -1025.61617600237 -0.000171405994 -1025.61621622482 -0.000040222458 -1025.61622246191 -0.000006237083 -1025.61635277129 -0.000130309381 -1025.61635297286 -0.000000201568 -1025.61635303294 -0.000000060080 -1025.61635321347 -0.000000180531 -1025.61635322079 -0.000000007323 -1025.61635322127 -0.000000000476 -1025.61635322135 -0.000000000080 -1025.61635322132 0.000000000028 -1025.61635322 17 1.021127103559e+03 -5.681901205902e+03 1.994490846027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789221. 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= 26106 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= 1.14D-14 1.00D-09 XBig12= 4.04D+02 1.41D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.75D+02 2.79D+00. 102 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.16D-01 7.00D-02. 102 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.69D-04 1.74D-03. 84 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 9.06D-08 2.06D-05. 12 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 9.77D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.01D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.873 3.006 165.527 8.992 -6.610 93.757 385.951 13.839 334.348 29.638 -14.641 162.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2764.600S 2017-10-24T01:00:02.000+02:00 -24.27542 -18.76085 -18.74945 -18.74811 -14.09258 -14.04527 -14.03622 -14.02400 -14.01878 -10.01762 -10.00929 -10.00048 -9.98908 -9.98800 -9.98083 -9.96861 -9.95987 -9.95850 -9.95360 -9.92534 -1.09093 -0.98015 -0.94178 -0.92922 -0.92746 -0.90718 -0.88480 -0.85085 -0.81825 -0.78096 -0.72579 -0.69830 -0.65934 -0.63013 -0.62363 -0.61697 -0.57661 -0.55640 -0.53538 -0.52867 -0.51165 -0.49805 -0.48915 -0.48053 -0.47230 -0.45087 -0.44880 -0.43941 -0.43880 -0.42330 -0.41878 -0.41337 -0.40793 -0.39357 -0.38475 -0.36085 -0.36051 -0.35214 -0.34580 -0.34111 -0.32849 -0.31550 -0.31131 -0.28316 -0.27638 -0.27401 -0.27110 -0.26108 -0.25129 -0.22955 -0.22680 -0.22324 -0.22007 -0.21087 -0.08471 -0.06005 -0.03187 -0.01519 0.04188 0.04627 0.05245 0.06705 0.07632 0.07881 0.08232 0.08470 0.09247 0.10258 0.11721 0.12194 0.12541 0.12796 0.13290 0.14285 0.14703 0.15097 0.15538 0.16810 0.17394 0.18693 0.19169 0.19388 0.19679 0.20636 0.21027 0.22545 0.23684 0.23771 0.24146 0.24466 0.25954 0.26189 0.26642 0.28909 0.29214 0.29547 0.30855 0.31092 0.31670 0.32029 0.33557 0.34257 0.34933 0.35653 0.35828 0.37138 0.37374 0.37724 0.38825 0.39801 0.39806 0.40601 0.41691 0.42368 0.42789 0.43890 0.46023 0.46316 0.47697 0.48536 0.49449 0.50156 0.51012 0.51926 0.54543 0.55445 0.56338 0.56613 0.59138 0.59418 0.61649 0.62392 0.63039 0.65603 0.65933 0.67817 0.68308 0.71385 0.72716 0.74405 0.76564 0.78780 0.79993 0.80220 0.81225 0.82738 0.83790 0.85246 0.86813 0.89538 0.90516 0.91272 0.92784 0.93029 0.94886 0.95820 0.97357 1.00146 1.00345 1.00592 1.02130 1.03624 1.04229 1.06027 1.07134 1.09237 1.09981 1.13539 1.14003 1.15732 1.16246 1.18361 1.19380 1.21788 1.24848 1.26718 1.31209 1.34313 1.35742 1.42533 1.44238 1.45762 1.50118 1.56234 1.66808 1.72109 1.82070 1.98735 22.32792 22.42397 22.44560 22.48365 22.51426 22.54730 22.55621 22.61237 22.62662 22.66931 22.69430 31.42964 31.46983 31.50029 31.52477 31.54455 41.48805 41.53292 41.59513 52.97941 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 F O O O N N N N N 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 -0.237696 -0.494215 -0.463878 -0.445687 -0.202010 -0.072853 -0.226167 -0.058886 -0.603030 -0.089380 -0.119531 -0.151159 -0.192481 -0.137726 -0.406680 0.258309 -0.189844 -0.114893 0.169420 -0.321589 0.282722 0.290080 0.251902 0.232605 0.220942 0.240366 0.206771 0.412706 0.377013 0.281924 0.357133 0.255107 0.350875 0.339833 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 F O O O N N N N N C C C C C C C C C C C -0.237696 -0.081509 -0.086864 -0.088554 -0.202010 -0.072853 -0.226167 -0.058886 0.087678 0.193342 0.170549 0.100743 0.040123 0.083216 0.040457 0.258309 0.092080 -0.114893 0.169420 -0.066483 0.00000 -1.57996602e+00 -7.89831605e-01 -6.70032241e-04 2.24872695e+02 3.00639425e+00 1.65527115e+02 8.99247442e+00 -6.61046989e+00 9.37572468e+01 -5.9016 -0.0007 -0.0006 0.0005 6.1276 10.1651 24.7931 53.3739 54.5033 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 24.5821 53.3484 54.4929 93.8950 101.1059 127.9363 162.8113 176.3918 197.1846 219.5801 243.7245 252.6987 284.2262 290.0680 309.8288 326.1250 347.3249 363.0210 402.5477 483.5258 526.5700 541.8265 543.3605 554.6329 559.2039 574.0727 582.0218 599.3911 637.6919 639.7035 661.8796 666.9205 708.1133 729.6243 779.7173 788.1694 815.0858 836.1820 872.9419 880.5027 882.9784 926.0275 942.0163 951.8410 969.1788 981.4719 1001.1761 1018.2387 1040.0749 1055.8521 1071.7960 1098.2294 1116.9095 1139.4707 1181.4931 1184.5016 1196.1860 1227.3350 1231.5227 1252.4882 1256.7810 1273.5594 1284.1965 1300.5345 1304.2546 1310.8058 1318.4979 1328.9633 1338.1896 1347.6711 1352.9711 1373.8160 1377.2785 1383.5118 1388.8101 1435.7852 1469.1672 1477.4067 1527.9125 1544.6891 1583.9195 1639.3948 2692.5846 2970.0653 2980.2588 2985.4193 2993.2006 3038.0636 3077.0372 3088.0314 3175.2118 3257.2717 3390.4804 3535.3736 3562.8354 3689.1689 6.5606 6.8003 5.8111 6.0325 6.8440 4.2650 5.7550 6.9770 6.2999 5.1336 5.1586 4.1528 5.4118 4.4460 5.4520 7.0605 6.3177 7.0993 4.2928 1.0706 8.8179 2.5151 1.8929 2.1442 1.1738 5.2751 1.4280 2.4189 4.2279 4.5100 6.9532 6.5898 4.9244 5.9521 4.8100 4.1903 1.8599 5.4552 6.9076 3.3900 2.4724 1.3744 2.4487 1.3671 1.7972 2.9248 3.3803 4.1621 2.5942 2.9971 3.6414 4.1564 2.8516 3.3409 1.3831 1.4409 1.9700 1.4068 1.9653 1.4859 1.5968 1.4923 1.9974 1.4138 2.3925 1.2812 1.5033 1.8592 1.8922 1.2586 1.3950 1.3352 1.9041 1.5232 7.2300 3.3024 1.0783 3.9067 1.2247 8.1737 1.7594 2.9456 1.0755 1.0826 1.0777 1.0748 1.0842 1.0833 1.0900 1.0992 1.0928 1.0989 1.0635 1.0445 1.0656 1.1056 0.0023 0.0114 0.0102 0.0313 0.0412 0.0411 0.0899 0.1279 0.1443 0.1458 0.1805 0.1562 0.2576 0.2204 0.3084 0.4424 0.4490 0.5512 0.4099 0.1475 1.4406 0.4350 0.3293 0.3886 0.2163 1.0243 0.2850 0.5120 1.0130 1.0874 1.7947 1.7269 1.4548 1.8669 1.7229 1.5337 0.7280 2.2473 3.1013 1.5485 1.1357 0.6944 1.2803 0.7298 0.9946 1.6600 1.9963 2.5425 1.6534 1.9686 2.4646 2.9536 2.0959 2.5557 1.1375 1.1911 1.6608 1.2485 1.7561 1.3733 1.4860 1.4261 1.9408 1.4089 2.3979 1.2970 1.5398 1.9347 1.9964 1.3468 1.5046 1.4847 2.1280 1.7177 8.2162 4.0110 1.3713 5.0241 1.6845 11.4909 2.6007 4.6644 4.5940 5.6267 5.6398 5.6438 5.7229 5.8913 6.0804 6.1756 6.4916 6.8692 7.2032 7.6921 7.9698 8.8659 0.4127 0.7959 0.0446 4.8745 1.5723 12.1569 1.1010 10.5975 2.4628 1.6441 4.1116 20.6554 5.9408 16.3699 4.2874 5.3900 9.1561 8.6473 1.3141 196.6504 11.1918 68.1972 134.1655 38.7971 22.8187 11.5904 204.1507 53.4815 18.4212 24.4357 19.8918 6.7269 2.9086 28.0539 13.8318 16.3845 6.8915 5.0389 0.6745 25.7022 20.9020 45.8002 42.3509 45.5491 41.2277 59.1783 25.8253 22.8339 15.0784 107.6349 11.3336 1.1595 38.0114 10.9570 19.9138 22.1065 36.8174 8.0890 9.2408 24.6093 35.5800 4.2784 100.2008 9.5937 39.9766 28.7885 40.9590 13.2017 7.8757 15.5126 4.3579 65.6653 33.6553 51.0094 29.7508 56.2628 3.6859 23.9214 252.4916 34.0899 24.1339 640.0935 1635.0843 12.5430 10.8563 30.2914 89.2091 2.3771 24.5747 20.7232 8.6282 0.6765 52.9182 147.7974 9.8509 55.2069 9 8 8 8 7 7 7 7 7 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 0.07 0.00 -0.06 -0.01 -0.03 -0.12 -0.01 0.06 -0.15 0.06 0.00 0.28 -0.01 -0.03 -0.11 -0.01 -0.03 -0.19 -0.02 0.01 0.12 -0.04 0.05 0.21 -0.04 0.03 0.05 -0.02 -0.02 -0.09 -0.01 0.01 0.04 -0.01 -0.01 -0.03 0.00 -0.03 -0.09 0.00 -0.02 -0.07 0.10 -0.02 0.19 -0.02 -0.01 0.00 0.00 -0.05 -0.23 -0.02 -0.01 -0.04 -0.03 0.02 0.07 -0.03 0.04 0.22 -0.05 -0.01 -0.10 -0.12 0.07 0.08 -0.04 -0.01 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