Gaussian 09 GINC-KIMIK2080 CBGUSER 000266328 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,16,7,6,13,15,17,4,5,3,1,2/E:(3,4)(5,6)/CRV:7.2,11.3,12.3,13.1,16.1,17.1/rA:36O1O1NN1NCCCCCCCCCC3C2C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s10s11;s7;s7;s1s3s13;s4s13;s2s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32661.inp" -scrdir="/scratch/" chk=000266328.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266328 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 17 15 17 34 16 17 35 36 7 8 9 18 13 14 19 10 20 21 11 22 23 12 24 25 12 26 27 28 29 15 16 30 31 32 33 1.2054 1.2079 1.4204 1.4528 1.0242 1.1555 1.4031 1.0073 1.0135 1.5514 1.5446 1.5428 1.1173 1.5657 1.5283 1.1229 1.5342 1.1075 1.108 1.5353 1.1063 1.1066 1.5347 1.1061 1.1071 1.5345 1.1072 1.1062 1.1058 1.107 1.5388 1.4536 1.137 1.0982 1.0959 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 17 17 17 35 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 10 10 20 6 6 6 11 11 22 8 8 8 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 7 7 7 15 15 16 7 7 7 31 31 32 1 1 3 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 34 34 35 36 36 8 9 18 9 18 18 13 14 19 14 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 16 30 16 30 30 31 32 33 32 33 33 3 13 13 3 5 5 122.8017 120.0755 117.0638 122.0636 117.2084 115.087 110.8448 111.169 108.713 109.1192 108.7284 108.1948 110.1222 112.5659 108.8152 110.2578 106.6904 108.1858 111.0416 109.8523 110.4136 109.5584 109.7272 106.1261 111.0507 110.3251 109.9666 109.337 109.8438 106.1995 111.0543 109.864 109.9514 109.9635 109.8166 106.0698 111.5525 109.7791 109.6992 109.7477 109.9031 106.0076 111.0416 110.0164 109.7864 110.0134 109.7828 106.0796 110.0564 111.3062 107.3997 112.9713 106.4051 108.4157 111.2413 112.6689 111.2316 107.9559 106.2837 107.1486 121.9414 123.6911 114.3616 123.5173 123.0192 113.2452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 4 4 16 16 13 13 5 5 -1 -2 180.5438 estimate D2E/DX2|estimate D2E/DX2 180.3652 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 17 17 34 34 15 15 34 34 35 35 36 36 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 14 14 14 19 19 19 6 6 6 13 13 13 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 7 7 16 16 30 30 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 1 13 1 13 2 5 2 5 2 3 2 3 13 14 19 13 14 19 13 14 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 15 16 30 15 16 30 15 16 30 31 32 33 31 32 33 31 32 33 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 1 3 1 3 1 3 13.4136 -165.7356 -169.463 11.3878 41.1523 -144.0796 -136.0525 38.7157 -162.3541 22.8479 -10.1506 175.0514 60.0949 -176.4294 -56.5189 -178.3522 -54.8765 65.034 -59.3589 64.1168 -175.9727 -179.0482 59.6032 -57.106 58.2026 -63.146 -179.8552 -59.6036 179.0477 62.3386 179.9111 58.5168 -58.2978 -57.534 -178.9282 64.2572 60.6077 -60.7865 -177.6012 -162.101 71.8603 -46.666 73.0886 -52.9501 -171.4765 -44.1676 -170.2063 71.2673 -176.8857 -55.5 64.8362 -53.4855 67.9001 -171.7637 62.8404 -175.774 -55.4378 -57.4522 -179.3272 64.2966 64.0686 -57.8064 -174.1825 -179.7935 58.3315 -58.0447 56.4512 -65.4252 178.4694 178.4228 56.5464 -59.559 -65.4116 172.712 56.6066 54.9581 176.9911 -66.6284 176.775 -61.192 55.1886 -66.8694 55.1636 171.5441 -54.5771 -176.6118 67.0115 67.3175 -54.7172 -171.0939 -176.4776 61.4877 -54.889 14.0248 -166.8429 139.116 -41.7517 -102.0368 77.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 213 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8766 LenP2D= 28643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.24D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00156 0.00362 0.00440 0.00463 0.00500 0.00562 0.00633 0.01029 0.01330 0.01600 0.01811 0.01890 0.02678 0.03386 0.03574 0.03677 0.03863 0.03909 0.04144 0.04473 0.04675 0.04788 0.04836 0.04951 0.05185 0.05383 0.05413 0.05470 0.05548 0.05572 0.05626 0.05928 0.06226 0.06631 0.06892 0.07939 0.07974 0.08138 0.08149 0.08297 0.08374 0.08584 0.08946 0.09294 0.12013 0.12266 0.13063 0.14438 0.15209 0.15842 0.15921 0.16045 0.16140 0.16329 0.17113 0.18304 0.19435 0.21108 0.22628 0.23066 0.24033 0.24277 0.25276 0.25997 0.27014 0.27672 0.28051 0.28465 0.28802 0.28978 0.29055 0.29474 0.30099 0.31246 0.31711 0.31885 0.32330 0.32864 0.32893 0.32913 0.32921 0.32954 0.32992 0.33015 0.33051 0.33253 0.33610 0.34111 0.34174 0.34672 0.37643 0.39175 0.41288 0.44039 0.44849 0.46288 0.48501 0.60493 0.92443 0.98245 1.46093 RFO step: Lambda=-1.46653753D-07. 1 2 3 0.00100363 0.00000117 0.00000000 0.00000098 0.00000020 0.00000020 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 A67 A68 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 2.36584 2.36545 2.64431 2.72015 1.93798 2.25907 2.63068 1.92515 1.92360 2.95281 2.93920 2.94024 2.10363 2.98338 2.92259 2.09648 2.92477 2.09978 2.09328 2.92359 2.08909 2.09983 2.91851 2.09231 2.09716 2.91824 2.09735 2.09245 2.09201 2.09715 2.95917 2.77908 2.09102 2.08803 2.09132 2.08281 2.20624 2.02942 2.04694 2.16260 2.03697 2.07387 1.96438 1.93223 1.88798 1.91200 1.88515 1.87941 1.95220 1.97678 1.89087 1.92121 1.81619 1.89865 1.96681 1.89931 1.93327 1.90837 1.88614 1.86725 1.96525 1.92529 1.89810 1.90137 1.90597 1.86512 1.94871 1.91321 1.90365 1.92843 1.90465 1.86303 1.94748 1.90628 1.91255 1.90450 1.92801 1.86296 1.92595 1.92574 1.90872 1.92773 1.90850 1.86614 1.91518 1.95913 1.88126 1.98875 1.82405 1.88732 1.94237 1.94169 1.93887 1.89106 1.86329 1.88355 2.19378 2.07869 2.01069 2.17600 2.15941 1.94741 3.10595 3.13754 -0.08172 3.06792 3.09815 -0.03540 -0.29205 2.87777 2.81093 -0.30244 2.95809 -0.21141 -0.03178 3.08191 0.93666 3.12003 -1.05516 3.08305 -1.01677 1.09123 -1.14473 1.03864 -3.13654 3.09019 0.97046 -1.07759 0.93251 -1.18722 3.04791 -1.10997 3.05349 1.00543 -3.11215 1.04285 -0.99732 -0.93569 -3.06387 1.17915 1.11039 -1.01779 -3.05796 -2.96270 1.09029 -0.98624 1.10668 -1.12351 3.08315 -0.92525 3.12775 1.05121 -3.09355 -0.98284 1.11596 -0.89358 1.21714 -2.96726 1.08603 -3.08644 -0.98764 -0.96929 -3.11214 1.13703 1.14528 -0.99757 -3.03159 -3.11132 1.02901 -1.00500 0.97567 -1.13142 3.11670 3.11733 1.01024 -1.02483 -1.13467 3.04142 1.00636 0.96755 3.10272 -1.13249 3.10168 -1.04633 1.00164 -1.13818 0.99699 3.04496 -0.97090 -3.10491 1.12927 1.13723 -0.99678 -3.04579 -3.10305 1.04613 -1.00288 1.04611 -2.10295 -3.02346 0.11066 -0.96705 2.16707 0.00006 -0.00002 -0.00006 0.00003 0.00005 0.00002 -0.00008 -0.00001 0.00004 -0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00007 0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00009 -0.00006 -0.00011 0.00026 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 0.00005 -0.00006 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00005 -0.00002 0.00009 0.00003 -0.00005 0.00002 -0.00017 0.00000 0.00008 0.00000 0.00006 0.00008 -0.00015 -0.00006 0.00012 -0.00002 0.00004 0.00000 0.00001 -0.00008 -0.00001 0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 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0.00034 0.00061 0.00034 0.00053 0.00025 0.00099 0.00127 -0.00062 -0.00035 0.00071 0.00065 0.00074 0.00060 0.00054 0.00064 0.00070 0.00064 0.00073 0.00020 0.00025 0.00022 0.00028 0.00033 0.00030 0.00026 0.00031 0.00028 -0.00015 -0.00022 -0.00024 -0.00024 -0.00031 -0.00034 -0.00027 -0.00033 -0.00036 0.00052 0.00061 0.00062 0.00061 0.00070 0.00071 0.00057 0.00066 0.00067 -0.00059 -0.00067 -0.00062 -0.00065 -0.00073 -0.00068 -0.00068 -0.00076 -0.00071 -0.00011 -0.00016 -0.00015 -0.00018 -0.00022 -0.00021 -0.00007 -0.00012 -0.00011 0.00005 0.00009 0.00010 0.00015 0.00019 0.00020 0.00009 0.00013 0.00013 -0.00007 -0.00011 -0.00006 -0.00006 -0.00009 -0.00005 -0.00006 -0.00009 -0.00005 0.00011 0.00011 0.00011 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00029 -0.00008 0.00002 -0.00035 0.00043 0.00006 0.00004 -0.00007 -0.00009 0.00019 0.00006 0.00003 -0.00010 -0.00004 0.00003 -0.00011 0.00001 -0.00003 -0.00001 0.00022 0.00000 -0.00004 -0.00009 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00019 -0.00005 0.00000 0.00001 0.00000 0.00004 -0.00011 0.00008 0.00017 0.00007 0.00004 -0.00001 -0.00018 0.00008 0.00002 -0.00001 0.00011 0.00008 -0.00022 0.00000 0.00012 -0.00009 0.00011 -0.00007 0.00000 -0.00012 0.00000 0.00011 0.00010 -0.00005 0.00010 0.00004 0.00003 -0.00007 -0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00003 0.00004 -0.00002 -0.00006 -0.00002 0.00003 -0.00023 -0.00019 -0.00024 0.00012 0.00024 0.00033 0.00007 -0.00013 0.00026 -0.00005 -0.00013 -0.00003 -0.00006 -0.00002 0.00008 0.00007 -0.00004 -0.00002 -0.00035 -0.00038 0.00032 0.00049 0.00005 0.00022 0.00193 0.00148 0.00220 0.00175 0.00177 0.00222 -0.00039 0.00006 0.00051 0.00056 0.00056 0.00040 0.00045 0.00045 0.00048 0.00053 0.00053 -0.00004 0.00001 -0.00004 0.00018 0.00022 0.00018 0.00004 0.00009 0.00004 0.00001 -0.00007 -0.00008 -0.00011 -0.00019 -0.00020 -0.00005 -0.00013 -0.00014 0.00029 0.00046 0.00033 0.00042 0.00059 0.00046 0.00029 0.00046 0.00032 -0.00019 -0.00029 -0.00025 -0.00015 -0.00025 -0.00021 -0.00013 -0.00023 -0.00019 -0.00007 -0.00012 -0.00010 -0.00012 -0.00017 -0.00015 0.00005 0.00001 0.00003 -0.00006 -0.00002 0.00000 0.00005 0.00009 0.00011 -0.00003 0.00001 0.00003 -0.00004 -0.00007 -0.00002 -0.00004 -0.00007 -0.00002 -0.00005 -0.00008 -0.00003 0.00011 0.00008 0.00010 0.00009 0.00006 0.00007 0.00008 0.00005 0.00006 0.00007 -0.00009 -0.00029 -0.00044 0.00032 0.00017 2.36587 2.36539 2.64423 2.72034 1.93804 2.25910 2.63058 1.92511 1.92363 2.95270 2.93921 2.94021 2.10361 2.98360 2.92259 2.09644 2.92468 2.09982 2.09327 2.92361 2.08910 2.09982 2.91852 2.09231 2.09717 2.91831 2.09736 2.09244 2.09201 2.09715 2.95910 2.77888 2.09098 2.08803 2.09133 2.08281 2.20628 2.02931 2.04701 2.16276 2.03704 2.07392 1.96437 1.93206 1.88806 1.91202 1.88513 1.87953 1.95228 1.97656 1.89088 1.92133 1.81611 1.89875 1.96674 1.89930 1.93315 1.90837 1.88625 1.86734 1.96520 1.92538 1.89814 1.90140 1.90590 1.86507 1.94872 1.91318 1.90367 1.92848 1.90462 1.86301 1.94749 1.90627 1.91255 1.90447 1.92805 1.86294 1.92598 1.92578 1.90870 1.92767 1.90847 1.86618 1.91495 1.95894 1.88102 1.98887 1.82429 1.88765 1.94245 1.94156 1.93913 1.89101 1.86316 1.88352 2.19372 2.07867 2.01077 2.17607 2.15937 1.94739 3.10560 3.13716 -0.08139 3.06840 3.09820 -0.03519 -0.29012 2.87925 2.81313 -0.30069 2.95986 -0.20919 -0.03216 3.08197 0.93716 3.12059 -1.05459 3.08344 -1.01632 1.09169 -1.14425 1.03918 -3.13600 3.09014 0.97047 -1.07763 0.93268 -1.18700 3.04809 -1.10993 3.05358 1.00548 -3.11214 1.04279 -0.99740 -0.93580 -3.06405 1.17895 1.11034 -1.01791 -3.05810 -2.96241 1.09075 -0.98591 1.10711 -1.12291 3.08360 -0.92496 3.12820 1.05154 -3.09374 -0.98313 1.11571 -0.89373 1.21688 -2.96746 1.08590 -3.08667 -0.98783 -0.96936 -3.11226 1.13693 1.14516 -0.99774 -3.03173 -3.11127 1.02902 -1.00498 0.97562 -1.13144 3.11670 3.11739 1.01033 -1.02472 -1.13469 3.04143 1.00639 0.96751 3.10265 -1.13251 3.10164 -1.04639 1.00163 -1.13823 0.99692 3.04494 -0.97079 -3.10483 1.12936 1.13732 -0.99672 -3.04571 -3.10297 1.04618 -1.00282 1.04618 -2.10304 -3.02375 0.11021 -0.96673 2.16723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.007103 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000418e-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 3 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 17 15 17 34 16 17 35 36 7 8 9 18 13 14 19 10 20 21 11 22 23 12 24 25 12 26 27 28 29 15 16 30 31 32 33 1.2519 1.2517 1.3993 1.4394 1.0255 1.1954 1.3921 1.0187 1.0179 1.5626 1.5554 1.5559 1.1132 1.5787 1.5466 1.1094 1.5477 1.1112 1.1077 1.5471 1.1055 1.1112 1.5444 1.1072 1.1098 1.5443 1.1099 1.1073 1.107 1.1098 1.5659 1.4706 1.1065 1.1049 1.1067 1.1022 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 17 17 17 35 7 7 7 8 8 9 6 6 6 13 13 14 6 6 6 10 10 20 6 6 6 11 11 22 8 8 8 12 12 24 9 9 9 12 12 26 10 10 10 11 11 28 7 7 7 15 15 16 7 7 7 31 31 32 1 1 3 2 2 3 3 3 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 17 34 34 35 36 36 8 9 18 9 18 18 13 14 19 14 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 16 30 16 30 30 31 32 33 32 33 33 3 13 13 3 5 5 126.4081 116.277 117.2808 123.9076 116.7098 118.8241 112.5508 110.7088 108.1731 109.5494 108.011 107.6825 111.8527 113.2609 108.339 110.0771 104.0602 108.7844 112.6899 108.8222 110.7685 109.3414 108.068 106.9854 112.6006 110.3109 108.7531 108.9403 109.2038 106.8634 111.6531 109.6186 109.0709 110.4911 109.1284 106.7435 111.5826 109.2216 109.581 109.1197 110.4671 106.7395 110.3488 110.3366 109.3613 110.4507 109.3487 106.9222 109.7317 112.2499 107.7882 113.947 104.5105 108.1357 111.2899 111.2508 111.0889 108.3495 106.7586 107.9196 125.6946 119.1 115.2039 124.6753 123.7253 111.5784 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 4 16 13 5 -1 177.9579 -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 17 17 34 34 15 15 34 34 35 35 36 36 8 8 8 9 9 9 18 18 18 7 7 7 9 9 9 18 18 18 7 7 7 8 8 8 18 18 18 6 6 6 14 14 14 19 19 19 6 6 6 13 13 13 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 7 7 16 16 30 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 1 13 1 13 2 5 2 5 2 3 2 3 13 14 19 13 14 19 13 14 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 15 16 30 15 16 30 15 16 30 31 32 33 31 32 33 31 32 33 12 24 25 12 24 25 12 24 25 12 26 27 12 26 27 12 26 27 11 28 29 11 28 29 11 28 29 10 28 29 10 28 29 10 28 29 1 3 1 3 1 -4.682 175.7786 177.511 -2.0284 -16.733 164.8841 161.0546 -17.3283 169.486 -12.113 -1.8206 176.5804 53.6664 178.7643 -60.456 176.6456 -58.2565 62.5232 -65.588 59.5099 -179.7104 177.0546 55.6033 -61.7416 53.4286 -68.0227 174.6323 -63.5966 174.9521 57.6071 -178.3133 59.7511 -57.1421 -53.611 -175.5465 67.5602 63.6207 -58.3149 -175.2081 -169.7504 62.4691 -56.5075 63.4084 -64.3722 176.6512 -53.0128 179.2067 60.2301 -177.2475 -56.3125 63.9395 -51.1983 69.7367 -170.0113 62.2252 -176.8398 -56.5878 -55.5362 -178.3125 65.1468 65.6198 -57.1566 -173.6972 -178.2655 58.9581 -57.5825 55.902 -64.8256 178.5738 178.61 57.8825 -58.7182 -65.0116 174.2608 57.6601 55.4363 177.7729 -64.887 177.7132 -59.9502 57.3899 -65.2132 57.1234 174.4635 -55.6286 -177.8981 64.7022 65.1584 -57.111 -174.5107 -177.7919 59.9386 -57.461 59.9377 -120.4904 -173.2318 6.3401 -55.4081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 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10.694457 8.900628 7.228414 11.187881 4.035298 5.521605 3.518836 3.518364 2.190693 2.192025 1.107046 6.420423 6.424695 7.812749 6.727168 10.259855 4.240423 5.690324 3.853033 4.334812 4.343719 3.845364 2.538159 2.500441 2.501898 2.539358 0.000000 6.819569 9.594747 8.063065 7.079148 10.401644 3.431076 4.637645 2.838035 2.834465 2.180184 2.179896 1.109764 5.640281 5.666694 6.831174 6.317528 9.329638 4.087621 4.490536 2.674438 3.833195 3.831691 2.662118 2.508202 3.092082 3.091899 2.507997 1.781104 0.000000 2.650682 5.083140 3.197309 3.196057 5.424993 2.787287 2.187271 2.613325 4.212985 4.073507 5.241774 5.149866 1.106523 3.502434 2.131858 2.097658 4.513287 3.187767 2.433553 2.743130 2.040435 4.778121 4.359283 4.449622 4.388434 5.526168 6.205034 6.128497 5.298845 0.000000 3.111095 4.069803 3.006178 4.129745 4.826105 3.556910 2.203110 4.790581 4.084347 6.112049 5.575410 6.422616 2.746651 1.104937 2.628776 3.330077 3.818972 3.819834 2.543288 4.928194 4.979531 3.726478 4.212741 6.962177 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7.181584 5.984587 7.742027 8.436948 9.100066 9.694194 10.105261 4.775738 5.808364 3.909383 4.387787 2.134962 7.035082 6.432726 8.023430 7.130413 8.363988 8.732697 9.613149 9.037060 9.655794 10.564580 11.054842 10.410328 5.356832 5.134382 5.695782 6.812522 2.290751 0.000000 5.014797 2.548204 3.272351 5.910676 1.017926 8.179077 6.795553 8.807481 9.286120 10.258806 10.669457 11.142646 5.769594 6.464900 4.542616 5.719064 2.061055 8.192482 7.031817 8.921625 8.307376 9.144838 9.422555 10.783087 10.325494 10.747670 11.448127 12.155056 11.321683 6.375708 5.567923 6.540052 7.334135 3.479169 1.753266 0.000000 1.0970182 0.1993149 0.1912047 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8766 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.19D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -781.887057167249 -781.653493375143 0.233563792106 -782.192382507576 -0.538889132433 -782.271059173341 -0.078676665765 -782.355721066605 -0.084661893264 -782.364903150574 -0.009182083970 -782.365517395458 -0.000614244884 -782.365642293197 -0.000124897739 -782.365647783276 -0.000005490079 -782.365627533475 0.000020249801 -782.365627418595 0.000000114879 -782.365627898852 -0.000000480257 -782.365628096163 -0.000000197310 -782.365628116029 -0.000000019866 -782.365628121067 -0.000000005038 -782.365628121336 -0.000000000270 -782.365628121350 -0.000000000014 -782.365628121350 0.000000000000 -782.365628121 18 7.791239719761e+02 -4.259786101461e+03 1.480265367159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41753899e-02 -5.72988795e-01 -5.11963064e-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 35 36 8 8 7 7 7 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 1 -0.003155979 0.027478243 0.064798756 -0.003032796 0.060362833 0.027415311 -0.000096780 -0.003942758 -0.000479436 -0.008145595 -0.073423618 -0.047714978 0.008037858 0.000363762 0.005398234 -0.004275714 0.003309656 0.002430022 0.002335703 0.004269586 0.000337680 -0.000374758 -0.001331607 -0.003943429 -0.000067690 -0.007176528 0.001240679 0.002230656 0.006481049 -0.006125956 0.005955803 -0.001893069 0.004923127 0.006946865 0.000527476 -0.001589482 0.013345319 0.015633873 0.000510736 -0.003701898 -0.002431944 0.008759758 -0.015403241 -0.020887454 -0.064008971 0.006067235 0.066808291 0.038015216 -0.002241968 -0.052836147 -0.027692194 0.000146909 0.002135059 0.001719547 -0.000479523 -0.006207513 -0.006910807 -0.000165014 0.000267199 0.002358522 0.003305138 0.000989716 -0.002189845 0.000914282 0.000016397 -0.000767888 -0.000767808 0.002900010 0.000409927 0.000445678 0.001091905 -0.000709432 -0.000481632 -0.001989992 0.000083016 -0.001041342 -0.000686304 -0.001614248 0.000867615 -0.000189513 0.000904771 0.001166898 -0.000096870 -0.000675358 -0.001460715 0.001098305 0.001247980 -0.008936525 -0.011578748 0.008165800 -0.003895331 0.000538897 0.001080741 0.001378402 -0.004664404 -0.004912786 0.001498410 0.000654773 0.002747485 0.001981453 -0.001412327 0.000788028 0.004553980 -0.012009236 -0.002599487 -0.003453895 0.007831000 -0.001401039 0.073423618 0.017504880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -782.383075292173 -782.383186885425 -0.000111593252 -782.383185910480 0.000000974945 -782.383523873373 -0.000337962893 -782.383520778933 0.000003094440 -782.383524792870 -0.000004013937 -782.383524702549 0.000000090321 -782.383524814679 -0.000000112130 -782.383524815699 -0.000000001020 -782.383524816191 -0.000000000492 -782.383524816262 -0.000000000071 -782.383524816287 -0.000000000025 -782.383524816 12 7.784476409426e+02 -4.245832502258e+03 1.473624164584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|35 H 1S|2S|36 H 1S|2S 1.13255 0.85911 0.98090 0.85518 1.31612 1.02620 1.02714 0.42727 0.25221 0.29730 1.13255 0.85915 0.98004 0.84628 1.28629 1.04851 1.04038 0.41676 0.33212 0.26899 1.15917 0.83109 0.82826 0.72365 0.96808 1.05616 1.09326 0.13619 0.28977 0.36215 1.16043 0.82961 0.95118 0.76040 0.81869 0.95809 0.93289 0.22532 0.18938 0.19276 1.15910 0.83136 0.82279 0.72647 0.98314 1.14492 1.01953 0.23801 0.46152 0.25941 1.17434 0.81407 0.72027 0.58134 0.84679 0.88657 0.87479 -0.00532 0.06916 0.03205 1.17439 0.81400 0.72200 0.64021 0.84600 0.90890 0.83682 0.04406 0.09323 0.03120 1.17429 0.81419 0.72073 0.64705 0.87603 0.88057 0.90102 0.09931 0.16198 0.18781 1.17429 0.81419 0.72068 0.64706 0.86360 0.91739 0.87571 0.07141 0.22739 0.15283 1.17430 0.81423 0.72166 0.63620 0.85366 0.91721 0.88326 0.07606 0.19402 0.14267 1.17430 0.81423 0.72188 0.63353 0.86607 0.88433 0.90377 0.10348 0.14806 0.15924 1.17430 0.81428 0.72361 0.62220 0.89615 0.88401 0.87412 0.15043 0.13813 0.10483 1.17429 0.81391 0.72529 0.65424 0.89686 0.88430 0.87171 0.07114 0.10618 0.06178 1.17421 0.81428 0.71959 0.73389 0.91967 0.88549 0.91279 0.22939 0.17163 0.21414 1.17455 0.81397 0.78756 0.26897 0.87010 0.81478 0.78461 0.06308 0.09824 0.11491 1.17465 0.81363 0.78615 0.37002 0.78061 0.86975 0.85432 0.23341 0.16233 0.17756 1.17452 0.81442 0.79488 0.12678 0.83368 0.80581 0.83966 0.14666 0.11414 0.06737 0.51490 0.25748 0.51110 0.22655 0.51225 0.28225 0.51860 0.28541 0.51738 0.27050 0.51246 0.29006 0.51483 0.28439 0.51304 0.29108 0.51328 0.29198 0.51482 0.28470 0.51512 0.28147 0.51317 0.29666 0.50309 0.19875 0.51133 0.24687 0.50924 0.26450 0.51200 0.24895 0.48921 0.17548 0.49106 0.18807 0.48609 0.16153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N 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 H -0.173984 -0.211067 -0.447768 -0.018748 -0.646245 0.005944 -0.110804 -0.462986 -0.464545 -0.413295 -0.408906 -0.382056 -0.259699 -0.775063 0.209229 -0.222438 0.282086 0.227618 0.262354 0.205499 0.195991 0.212126 0.197487 0.200776 0.195881 0.194741 0.200479 0.203406 0.190173 0.298159 0.241797 0.226263 0.239048 0.335312 0.320862 0.352373 0.00000 3.61060091e-01 -8.96340998e-01 -9.22317539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9177 -2.2783 -2.3443 3.3954 -87.4132 -114.5434 -109.3211 14.4749 18.0066 -10.8211 16.3461 -10.7842 -5.5619 14.4749 18.0066 -10.8211 -139.1676 -154.2517 11.4460 20.7500 -99.2050 -83.0706 -5.0491 -41.5867 -8.4718 19.1593 -5338.8811 -808.3469 -868.2894 314.2977 314.5483 142.3908 -67.6526 -38.6598 -65.6566 -1265.3892 -1171.8383 -289.5559 -61.7073 8.3050 55.6086 0 -782.3835248 4.272E-9 3.212E-5 12.1528954,-8.0177812,-4.1351142,10.7617577,13.3874351,-8.0452563 C01 [X(C12H19N3O2)] 0.3610601 -0.896341 -0.9223175 @ -0.000023087 0.000052371 0.000033710 0.000009677 -0.000014014 -0.000014163 0.000034316 0.000080886 -0.000006496 -0.000012063 -0.000028323 0.000006919 0.000071162 0.000096928 -0.000010734 0.000011414 -0.000046479 -0.000002729 0.000002997 0.000018634 0.000009287 0.000019197 0.000040113 -0.000046701 -0.000058761 0.000010306 0.000005178 -0.000022716 0.000003560 0.000020455 0.000009756 -0.000003520 0.000015129 0.000007431 0.000018697 -0.000023313 -0.000072375 0.000024918 -0.000133161 0.000063105 0.000016270 0.000012121 0.000007048 -0.000130033 -0.000030062 0.000026926 0.000045903 0.000047557 -0.000072305 -0.000049450 0.000020487 0.000003083 0.000009260 -0.000002040 -0.000004882 -0.000002125 -0.000014498 0.000006620 0.000002349 0.000016479 -0.000007676 -0.000017700 0.000009739 -0.000014072 0.000004298 0.000020020 0.000011871 -0.000002377 0.000001247 -0.000010213 -0.000000953 -0.000006507 0.000004313 -0.000002966 0.000001850 0.000002656 0.000001852 0.000000243 -0.000007306 0.000000531 0.000002147 -0.000003023 -0.000009923 0.000005845 -0.000003864 0.000002015 0.000000801 0.000025532 -0.000016444 0.000030402 0.000006267 -0.000003881 0.000015826 -0.000002332 0.000003074 -0.000008725 -0.000002189 -0.000019722 0.000010174 0.000016526 -0.000042493 -0.000029488 0.000010756 -0.000030549 0.000030987 -0.000033790 -0.000011011 0.000012017 218.14729999999992 AuxInfo=1/0/N:14,12,10,11,8,9,16,7,6,13,15,17,4,5,3,1,2/E:(3,4)(5,6)/CRV:7.2,11.3,12.3,13.1,16.1,17.1/rA:36O1O1NN1NCCCCCCCCCC3C2C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s10s11;s7;s7;s1s3s13;s4s13;s2s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000266328 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:14,12,10,11,8,9,16,7,6,13,15,17,4,5,3,1,2/E:(3,4)(5,6)/CRV:7.2,11.3,12.3,13.1,16.1,17.1/rA:36O1O1NN1NCCCCCCCCCC3C2C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s10s11;s7;s7;s1s3s13;s4s13;s2s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1997.inp" -scrdir="/scratch/" chk=000266328-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266328 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 16 16 14 14 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000064 0.087478 0.028139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.891234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.3771912641 208 484 208 64 64 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,12,10,11,8,9,16,7,6,13,15,17,4,5,3,1,2/E:(3,4)(5,6)/CRV:7.2,11.3,12.3,13.1,16.1,17.1/rA:36O1O1NN1NCCCCCCCCCC3C2C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s10s11;s7;s7;s1s3s13;s4s13;s2s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944935 0.000000 2.360030 2.385174 0.000000 4.785331 5.788331 3.422870 0.000000 4.305312 2.332328 2.341763 4.914822 0.000000 4.418480 6.779905 4.956326 3.888240 7.232163 0.000000 3.018023 5.251565 3.603141 3.583916 5.893802 1.562557 0.000000 4.713817 7.380843 5.543266 4.428005 7.842572 1.555359 2.593224 0.000000 5.375661 7.702898 6.145243 5.272384 8.391781 1.555908 2.565516 2.541565 0.000000 6.258619 8.915592 7.010584 5.389978 9.275991 2.582975 3.976025 1.547722 2.973033 0.000000 6.769646 9.182219 7.492624 6.097533 9.741437 2.581573 3.956761 2.972906 1.547098 2.535479 0.000000 6.951026 9.615850 7.881637 6.460333 10.188837 3.028780 4.463055 2.558247 2.556545 1.544410 1.544269 0.000000 2.434413 4.522089 2.505277 2.665647 4.807826 2.602006 1.578735 3.043119 3.976829 4.508540 5.181574 5.413016 0.000000 3.600759 5.051041 3.642721 3.849120 5.644218 2.596573 1.546570 3.979327 3.062460 5.179257 4.512845 5.422377 2.561371 0.000000 1.251946 3.000105 1.399311 3.581077 3.673994 3.964086 2.571736 4.418330 5.125330 5.943794 6.484149 6.760150 1.565926 3.053946 0.000000 3.688558 5.108951 2.763592 1.195447 4.706555 3.084521 2.532464 3.615259 4.531267 4.813550 5.530215 5.844704 1.470624 3.059826 2.546430 0.000000 2.988812 1.251744 1.439443 4.712355 1.392096 6.296416 4.854537 6.901256 7.379144 8.396497 8.790867 9.218433 3.892650 4.689504 2.533986 4.179780 0.000000 5.037856 7.109829 5.075132 3.270648 7.219045 1.113192 2.183070 2.174636 2.170766 2.836936 2.830519 3.411705 2.867342 2.822323 4.334149 2.778926 6.460353 0.000000 2.605738 5.149286 3.912202 4.557841 6.198189 2.182486 1.109411 2.823319 2.805953 4.242086 4.230620 4.586667 2.138738 2.174319 2.659304 3.424130 4.998405 3.091503 0.000000 4.392636 7.242841 5.681574 5.199867 8.004461 2.183803 2.790968 1.111158 2.833458 2.183867 3.399377 2.845245 3.304581 4.247183 4.401150 4.233253 6.935084 3.089316 2.564787 0.000000 4.527836 7.088781 5.113347 3.835510 7.324222 2.206363 2.868653 1.107717 3.513027 2.164700 3.970702 3.499796 2.701766 4.298743 4.096717 3.083667 6.492656 2.504699 3.219325 1.783491 0.000000 5.638209 7.637889 6.169247 5.359798 8.290530 2.199338 2.809885 3.507877 1.105499 3.973605 2.173918 3.504025 4.296284 2.698914 5.311946 4.717357 7.324922 2.496566 3.175822 3.848276 4.366913 0.000000 5.132689 7.591806 6.302604 5.972194 8.574171 2.183398 2.766631 2.828503 1.111182 3.391116 2.181553 2.836146 4.221972 3.359706 5.147228 5.077511 7.438599 3.086144 2.547297 2.667560 3.852107 1.780324 0.000000 6.681600 9.429312 7.563479 6.030790 9.804703 3.533605 4.772096 2.184510 3.979366 1.107205 3.502712 2.192784 5.096662 6.099654 6.459243 5.451260 8.927184 3.838952 4.907283 2.496692 2.487024 5.023320 4.219681 0.000000 6.754712 9.224383 7.148423 5.009772 9.320625 2.862816 4.313754 2.179325 3.383014 1.109770 2.810901 2.177169 4.713783 5.363202 6.245712 4.672365 8.575082 2.666180 4.821836 3.094548 2.470795 4.202986 4.070838 1.779175 0.000000 7.247187 9.491030 7.637990 5.789524 9.799951 2.860632 4.294518 3.380561 2.180810 2.810312 1.109871 2.177007 5.382911 4.696410 6.779674 5.432377 8.974861 2.658084 4.810680 4.075757 4.194407 2.487037 3.094690 3.823444 2.629802 0.000000 7.489803 9.860177 8.320498 7.094918 10.552552 3.532525 4.745470 3.980325 2.183530 3.502637 1.107275 2.192406 6.098259 5.110865 7.298759 6.515934 9.558096 3.831162 4.891393 4.230498 5.022255 2.496733 2.496699 4.355291 3.823563 1.779266 0.000000 8.036583 10.694456 8.900628 7.228415 11.187881 4.035298 5.521605 3.518835 3.518363 2.190693 2.192026 1.107047 6.420424 6.424695 7.812750 6.727168 10.259855 4.240424 5.690324 3.853033 4.334812 4.343719 3.845365 2.538159 2.500441 2.501898 2.539359 0.000000 6.819568 9.594746 8.063064 7.079148 10.401644 3.431075 4.637645 2.838034 2.834464 2.180184 2.179897 1.109764 5.640281 5.666693 6.831173 6.317528 9.329638 4.087621 4.490536 2.674437 3.833194 3.831691 2.662118 2.508201 3.092081 3.091899 2.507997 1.781104 0.000000 2.650682 5.083140 3.197309 3.196057 5.424993 2.787287 2.187270 2.613325 4.212984 4.073506 5.241773 5.149865 1.106523 3.502434 2.131858 2.097658 4.513287 3.187766 2.433554 2.743131 2.040435 4.778121 4.359283 4.449621 4.388434 5.526167 6.205034 6.128497 5.298844 0.000000 3.111095 4.069803 3.006178 4.129746 4.826105 3.556910 2.203110 4.790581 4.084347 6.112048 5.575410 6.422615 2.746651 1.104937 2.628776 3.330078 3.818973 3.819834 2.543288 4.928193 4.979531 3.726478 4.212741 6.962177 6.335814 5.798908 6.140951 7.454457 6.580045 3.754165 0.000000 4.387519 5.534183 3.872477 3.300680 5.690815 2.839040 2.203936 4.285925 3.392145 5.325077 4.634858 5.637653 2.898531 1.106681 3.584693 2.831997 4.967332 2.612680 3.105330 4.798943 4.503401 2.900078 3.981701 6.302201 5.278037 4.551769 5.283642 6.545366 6.077780 3.891499 1.793194 0.000000 4.294700 5.766469 4.642405 4.863860 6.576086 2.894134 2.198487 4.333210 2.758658 5.370152 4.205525 5.294352 3.526386 1.102173 3.980972 4.105714 5.571206 3.243648 2.502587 4.498770 4.884734 2.139443 2.922034 6.336691 5.633568 4.490265 4.583342 6.268720 5.457924 4.348242 1.771431 1.786091 0.000000 3.228551 3.246294 1.025535 2.603651 2.473336 4.893037 3.730826 5.536861 6.157623 6.903284 7.406776 7.838948 2.569075 3.692059 2.068917 2.246478 2.115882 4.784784 4.298182 5.870113 5.035289 6.138146 6.491076 7.498305 6.881167 7.403457 8.283364 8.800384 8.158741 3.331670 3.233126 3.624186 4.761165 0.000000 4.741903 3.252804 2.548059 4.379974 1.018746 7.181584 5.984587 7.742027 8.436948 9.100065 9.694194 10.105260 4.775737 5.808364 3.909383 4.387786 2.134962 7.035081 6.432726 8.023430 7.130413 8.363988 8.732696 9.613149 9.037059 9.655794 10.564580 11.054842 10.410328 5.356831 5.134382 5.695782 6.812522 2.290751 0.000000 5.014797 2.548204 3.272352 5.910676 1.017926 8.179078 6.795553 8.807481 9.286120 10.258806 10.669457 11.142646 5.769593 6.464900 4.542616 5.719064 2.061056 8.192482 7.031817 8.921625 8.307376 9.144838 9.422555 10.783087 10.325494 10.747670 11.448127 12.155056 11.321683 6.375708 5.567923 6.540052 7.334135 3.479170 1.753267 0.000000 C12H19N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:14,12,10,11,8,9,16,7,6,13,15,17,4,5,3,1,2/E:(3,4)(5,6)/CRV:7.2,11.3,12.3,13.1,16.1,17.1/rA:36O1O1NN1NCCCCCCCCCC3C2C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s8;s9;s10s11;s7;s7;s1s3s13;s4s13;s2s3s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0970181 0.1993149 0.1912047 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= 9870 NPrTT= 49869 LenC2= 8766 LenP2D= 28617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.19D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -781.903238380467 -781.497758094997 0.405480285470 -782.178641482343 -0.680883387346 -782.339393996575 -0.160752514232 -782.353776873478 -0.014382876903 -782.380601953531 -0.026825080052 -782.383044140860 -0.002442187330 -782.383176685165 -0.000132544305 -782.383183509744 -0.000006824579 -782.383185709521 -0.000002199777 -782.383397052855 -0.000211343334 -782.383396752817 0.000000300038 -782.383397284743 -0.000000531926 -782.383397383219 -0.000000098476 -782.383397405755 -0.000000022536 -782.383397407512 -0.000000001757 -782.383397407660 -0.000000000148 -782.383397407722 -0.000000000063 -782.383397407689 0.000000000034 -782.383397408 19 7.784482282322e+02 -4.245833275386e+03 1.473624458482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.23D+02 4.46D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.30D+02 1.62D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 5.85D-01 8.84D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 3.67D-04 2.07D-03. 62 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 4.92D-08 5.90D-05. 6 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 4.43D-12 2.20D-07. 1 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 1.33D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.268 2.788 145.056 6.035 10.176 119.549 247.647 6.436 306.810 11.907 60.463 214.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.100S Sun Mar 4 04:33:42 2018 -18.76433 -18.75138 -14.06399 -14.04109 -14.03865 -10.05494 -10.03802 -9.97185 -9.96886 -9.93054 -9.91058 -9.89785 -9.89489 -9.89391 -9.89380 -9.89267 -9.89110 -0.99118 -0.96871 -0.88134 -0.86186 -0.83913 -0.77834 -0.74566 -0.69279 -0.67184 -0.65323 -0.62636 -0.57306 -0.54910 -0.54642 -0.53752 -0.53258 -0.50697 -0.49510 -0.47495 -0.45536 -0.42888 -0.41678 -0.40830 -0.39513 -0.38858 -0.38273 -0.37944 -0.37405 -0.36756 -0.35229 -0.34650 -0.33495 -0.33127 -0.32975 -0.32462 -0.31595 -0.31049 -0.30244 -0.30060 -0.29334 -0.27601 -0.26441 -0.25974 -0.25792 -0.25061 -0.24068 -0.21701 -0.07084 -0.04363 -0.03404 -0.00040 0.01901 0.05612 0.07011 0.08320 0.08813 0.09255 0.09862 0.09954 0.10552 0.11058 0.12404 0.12513 0.13227 0.13961 0.14026 0.14392 0.15184 0.16330 0.16715 0.17935 0.18349 0.18678 0.19240 0.19592 0.19831 0.20477 0.21108 0.21485 0.21802 0.22314 0.22701 0.23247 0.25191 0.25478 0.26430 0.26999 0.28503 0.29828 0.30267 0.30457 0.31114 0.31581 0.32009 0.32682 0.33625 0.34264 0.35460 0.36427 0.37242 0.38940 0.39628 0.39985 0.41385 0.42649 0.43383 0.43701 0.44910 0.45402 0.46229 0.46749 0.47578 0.48152 0.49438 0.50380 0.50917 0.51187 0.52303 0.53837 0.54281 0.55356 0.56465 0.57697 0.60010 0.63803 0.66423 0.68058 0.69935 0.71026 0.73732 0.74245 0.75913 0.76974 0.78509 0.80051 0.81663 0.83277 0.84563 0.86397 0.88353 0.91519 0.92887 0.94264 0.95392 0.96629 0.97252 0.98683 1.00073 1.02727 1.04613 1.07739 1.08045 1.09648 1.10309 1.10692 1.12924 1.13236 1.14958 1.16160 1.16817 1.18945 1.21767 1.23699 1.25913 1.28164 1.31002 1.34322 1.37757 1.39492 1.42000 1.46438 1.55932 1.64242 1.70154 22.36047 22.39770 22.49775 22.52222 22.58323 22.60639 22.63451 22.64725 22.66659 22.67587 22.69453 22.69807 31.41681 31.45834 31.47599 41.52340 41.54240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N N 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 H -0.173946 -0.211071 -0.447740 -0.018731 -0.646223 0.005867 -0.110749 -0.462990 -0.464341 -0.413050 -0.408846 -0.382275 -0.259728 -0.774921 0.209163 -0.222470 0.282080 0.227632 0.262344 0.205472 0.195981 0.212082 0.197406 0.200748 0.195819 0.194723 0.200484 0.203413 0.190198 0.298166 0.241771 0.226207 0.239002 0.335292 0.320864 0.352369 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 O O N N N C C C C C C C C C C C C -0.173946 -0.211071 -0.112448 -0.018731 0.027010 0.233499 0.151595 -0.061537 -0.054853 -0.016483 -0.013640 0.011335 0.038438 -0.067941 0.209163 -0.222470 0.282080 0.00000 -3.75686589e-01 1.16591786e+00 5.32976720e-01 1.90267618e+02 2.78764599e+00 1.45055843e+02 6.03543280e+00 1.01755334e+01 1.19548635e+02 -8.6740 -6.8919 -0.0003 0.0006 0.0010 2.9224 22.9476 25.7223 30.3003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8900 25.4356 30.0933 35.4635 94.3093 106.0376 111.0805 125.7714 144.9071 179.1908 185.2619 204.2702 214.6325 278.1408 300.8560 332.4611 357.8583 375.9730 389.9006 418.0223 424.2021 430.2423 455.0168 498.4254 526.8861 537.7605 556.7370 598.1992 655.2447 657.6233 720.6436 750.8978 784.0658 789.6371 820.1715 847.3447 877.8304 886.5550 893.9969 917.0579 924.2234 960.1210 969.0968 993.5284 1049.5037 1054.4025 1059.9756 1061.3202 1071.7700 1097.7419 1113.0633 1120.6247 1159.0449 1169.8410 1194.2353 1217.4605 1229.6169 1255.2773 1261.9356 1265.4205 1284.8174 1298.2364 1310.7244 1321.3261 1326.5462 1332.4520 1339.4051 1341.3491 1344.9257 1367.5925 1400.8419 1456.6503 1460.0756 1462.5123 1464.6333 1468.6180 1473.3050 1477.7636 1492.8015 1614.3030 1649.1493 1705.4044 2168.0101 2938.6835 2952.2525 2960.7636 2967.2743 2968.1063 2968.9825 2982.6701 2995.4874 3017.4083 3020.3445 3029.3381 3029.5509 3038.1655 3045.0690 3072.5183 3095.1985 3482.1720 3530.7132 3684.7159 5.4999 4.2878 5.0810 4.0557 4.8898 6.5867 2.8498 5.0127 5.1195 3.1565 1.7527 4.5877 1.7917 2.3464 2.1510 4.8841 3.6145 2.5618 1.9998 1.8812 2.4819 2.9082 3.0803 3.5869 2.1683 4.2475 1.2160 4.8057 1.4382 2.3414 7.7075 3.9245 1.5599 2.3967 4.0733 2.1031 1.7353 4.2946 1.4359 2.2461 2.1716 2.3563 4.3085 1.7330 1.9261 1.5646 1.9593 1.7683 1.3887 2.4314 2.2836 1.8445 2.1793 2.5844 1.5848 1.4006 1.3723 1.2899 1.2181 1.2637 1.3128 3.3058 1.2163 1.3391 1.3750 1.4008 1.4199 1.5170 1.5130 1.4422 1.2033 1.9250 1.0967 1.0929 1.0876 1.0751 1.0708 1.0889 1.0446 1.1787 5.4327 7.2363 12.5207 1.0801 1.0616 1.0664 1.0613 1.0622 1.0649 1.0396 1.0824 1.0953 1.0829 1.0979 1.0980 1.0986 1.1015 1.0993 1.0968 1.0768 1.0461 1.1041 0.0017 0.0016 0.0027 0.0030 0.0256 0.0436 0.0207 0.0467 0.0633 0.0597 0.0354 0.1128 0.0486 0.1070 0.1147 0.3181 0.2727 0.2134 0.1791 0.1937 0.2631 0.3172 0.3757 0.5250 0.3546 0.7237 0.2221 1.0132 0.3638 0.5966 2.3583 1.3038 0.5650 0.8805 1.6144 0.8897 0.7879 1.9888 0.6762 1.1129 1.0929 1.2798 2.3840 1.0079 1.2499 1.0248 1.2970 1.1736 0.9399 1.7262 1.6669 1.3648 1.7249 2.0838 1.3317 1.2231 1.2225 1.1975 1.1429 1.1923 1.2768 3.2827 1.2312 1.3775 1.4256 1.4654 1.5008 1.6081 1.6125 1.5892 1.3912 2.4065 1.3775 1.3772 1.3746 1.3662 1.3694 1.4011 1.3715 1.8098 8.7054 12.4000 34.6738 5.4957 5.4517 5.5078 5.5055 5.5133 5.5306 5.4489 5.7224 5.8755 5.8201 5.9361 5.9376 5.9748 6.0177 6.1142 6.1909 7.6929 7.6833 8.8324 3.2243 4.4823 7.4943 3.9002 3.6282 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