Gaussian 09 GINC-KIMIK2072 CBGUSER 000290835 EM64L-G09RevD.01 11-Apr-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 298.1442999999998 0 1 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9995.inp" -scrdir="/scratch/" chk=000290835.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 000290835 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 21 21 21 22 22 22 13 14 11 29 12 30 15 32 17 20 21 20 13 16 17 17 19 19 33 34 12 13 23 14 24 25 15 26 27 28 18 31 19 20 22 35 36 37 38 39 1.4352 1.4556 1.4134 0.9856 1.4302 0.982 1.4286 0.9816 1.2052 1.3858 1.4649 1.213 1.4895 1.3632 1.5244 1.3692 1.365 1.3665 1.0125 1.0161 1.5533 1.5548 1.1142 1.5435 1.1123 1.1247 1.5391 1.1127 1.1039 1.1081 1.3975 1.1154 1.4495 1.4572 1.5133 1.1057 1.1046 1.0968 1.0971 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 13 11 12 15 20 13 13 16 17 19 19 33 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 8 8 11 1 1 1 12 12 15 4 4 4 14 14 27 8 8 18 5 5 8 16 16 19 9 9 10 6 6 7 6 6 6 22 22 35 21 21 21 37 37 38 1 2 3 4 6 8 8 8 9 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 21 21 21 21 21 21 22 22 22 22 22 22 14 29 30 32 21 16 17 17 19 33 34 34 12 13 23 13 23 23 11 14 24 14 24 24 8 11 25 11 25 25 12 15 26 15 26 26 14 27 28 27 28 28 18 31 31 8 9 9 19 20 20 10 18 18 7 18 18 22 35 36 35 36 36 37 38 39 38 39 39 111.7123 111.7556 111.1056 110.6225 117.6828 121.5631 117.6206 120.686 122.7154 120.0562 121.6671 118.1755 111.7309 111.192 103.0558 104.716 112.783 113.5895 109.001 104.629 110.8339 105.7687 112.788 113.3592 107.9684 107.3714 105.3288 112.7543 108.7172 114.2536 107.5633 104.7693 106.2437 113.2471 111.4295 112.958 110.0517 110.8329 103.756 111.5779 111.5938 108.762 121.1471 119.6107 119.2362 115.0435 129.0159 115.9365 117.8669 116.2068 125.9262 115.4125 121.6359 122.946 120.2493 112.3821 127.3616 109.4377 108.5148 100.9203 112.7145 113.5739 110.9283 111.4456 111.8821 111.1301 107.7795 107.2939 107.0729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 29 29 29 30 30 30 32 32 32 21 21 20 20 20 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 17 17 33 33 34 34 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 26 26 26 8 8 31 31 16 16 20 20 16 16 19 19 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 20 20 21 21 21 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 8 11 25 12 15 26 12 13 23 11 14 24 14 27 28 7 18 22 35 36 1 11 25 1 11 25 18 31 18 31 5 9 5 9 5 8 10 18 9 18 9 18 3 14 24 3 14 24 3 14 24 1 8 25 1 8 25 1 8 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 9 10 9 10 6 7 6 7 37 38 39 37 38 39 37 38 39 106.8042 -15.0324 -137.1754 6.3812 127.1508 -113.0495 -58.8551 57.7493 179.7888 87.3446 -159.892 -37.3596 -73.8665 50.0352 166.6157 -3.3748 177.5152 -81.5017 41.8657 158.4975 -61.4845 56.9651 -175.2699 114.3918 -127.1585 0.6064 177.1315 -3.7635 1.3803 -179.5146 3.8036 -176.8546 179.7179 -0.9403 179.4381 0.2056 -179.0803 0.0853 -1.7692 179.0773 -178.0434 2.8031 -140.7143 107.274 -17.164 98.8194 -13.1923 -137.6303 -25.1728 -137.1845 98.3775 -103.5802 137.6216 12.8272 17.2436 -101.5545 133.651 140.7184 21.9203 -102.8742 -110.1565 134.567 5.9102 4.8904 -110.3861 120.9571 128.9712 13.6947 -114.9621 -158.7024 77.8295 -44.0758 -41.7727 -165.2408 72.8539 86.0934 -37.3747 -159.28 -1.0523 179.0305 179.8393 -0.0778 0.3064 179.4083 -179.7854 -0.6834 173.1736 -5.8592 -6.736 174.2313 -171.5756 -50.8246 68.8061 67.5753 -171.6737 -52.043 -59.6643 61.0867 -179.2826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11835 LenP2D= 37394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.18D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00203 0.00290 0.00324 0.00408 0.00492 0.00553 0.00782 0.00914 0.01013 0.01100 0.01359 0.01661 0.01817 0.01876 0.02044 0.02129 0.02643 0.02738 0.03320 0.03499 0.03732 0.03932 0.04484 0.04977 0.05087 0.05276 0.05481 0.05553 0.05610 0.05791 0.05901 0.06045 0.06197 0.06221 0.06581 0.06851 0.07350 0.08190 0.08498 0.10346 0.11500 0.11658 0.12003 0.13427 0.13743 0.14085 0.14680 0.15893 0.15960 0.15999 0.16007 0.16025 0.16047 0.16688 0.16747 0.17157 0.18761 0.20374 0.21384 0.21871 0.23419 0.23508 0.24811 0.24863 0.24968 0.25085 0.25203 0.25258 0.25966 0.26512 0.27987 0.28502 0.29346 0.30743 0.31117 0.32026 0.32141 0.32257 0.32392 0.32486 0.32968 0.33070 0.33198 0.33321 0.33534 0.33965 0.34050 0.34509 0.35239 0.35577 0.37038 0.37225 0.38883 0.41202 0.42654 0.43488 0.45003 0.45545 0.47112 0.48332 0.49221 0.50282 0.50684 0.51179 0.51357 0.51727 0.55297 0.72599 0.87381 1.00074 RFO step: Lambda=-3.13976547D-08. 1 2 3 0.00252195 0.00000500 0.00000000 0.00001005 0.00000987 0.00000987 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A69 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 2.78769 2.81888 2.76958 1.87602 2.78065 1.86954 2.77312 1.87235 2.37867 2.67470 2.82951 2.37674 2.80061 2.57863 2.83855 2.59600 2.55684 2.57759 1.92595 1.93237 2.95670 2.93026 2.08096 2.92614 2.08893 2.08269 2.90556 2.09641 2.09385 2.08350 2.64023 2.07849 2.76958 2.78873 2.89234 2.08480 2.08269 2.08969 2.08580 2.08347 1.90378 1.90641 1.92875 1.91013 2.02788 2.15393 2.02402 2.10469 2.13650 2.04826 2.08163 2.15329 1.93723 1.92429 1.82642 1.83500 1.96486 1.97842 1.97403 1.85404 1.93155 1.83117 1.91049 1.96066 1.96604 1.81579 1.85556 2.03432 1.82263 1.96523 1.86509 1.86855 1.91140 2.00321 1.88528 1.92808 1.93594 1.95456 1.83353 1.91585 1.92942 1.89277 2.13084 2.06582 2.08652 2.05589 2.19642 2.03087 2.02792 2.02869 2.22658 2.03043 2.13425 2.11849 2.12303 1.97047 2.18968 1.93472 1.88643 1.80852 1.94571 1.95960 1.92300 1.91233 1.94010 1.93243 1.88796 1.88737 1.90235 1.67416 -0.54473 -2.62294 0.34312 2.49755 -1.69483 -1.19448 0.83164 2.96479 1.36836 -2.91535 -0.78255 -1.09305 1.05399 3.10502 -0.02737 3.11783 -1.49465 0.64255 2.68293 -1.34850 0.74861 2.92861 1.75764 -2.42843 -0.24843 3.08933 -0.05694 -0.01523 3.12167 0.08311 -3.06238 -3.09286 0.04483 3.10726 -0.03007 3.13274 -0.01298 -0.00275 -3.14025 -3.14152 0.00416 -2.51241 1.75760 -0.34991 1.69025 -0.32293 -2.43044 -0.47163 -2.48481 1.69087 -1.56150 2.54600 0.44025 0.52765 -1.64804 2.52939 2.68088 0.50519 -1.60056 -2.09231 2.12225 -0.03714 0.00264 -2.06599 2.05781 2.07667 0.00805 -2.15134 -3.07950 1.03446 -1.05283 -1.01282 3.10114 1.01385 1.12362 -1.04561 -3.13290 -0.02714 3.11191 3.11920 -0.02494 0.04290 -3.10303 -3.09582 0.04144 3.08853 -0.04930 -0.05594 3.08942 -3.06500 -0.97924 1.13793 1.11585 -3.08157 -0.96441 -1.05154 1.03423 -3.13179 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00015 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00000 0.00013 0.00000 -0.00005 -0.00008 0.00006 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00007 0.00001 0.00000 -0.00003 0.00009 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 -0.00009 0.00004 0.00010 0.00013 0.00001 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0.00131 0.00137 0.00128 0.00124 0.00131 0.00122 0.00110 0.00116 0.00107 0.00001 -0.00001 -0.00016 -0.00018 0.00014 0.00008 0.00016 0.00010 0.00001 -0.00006 -0.00002 -0.00008 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00011 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00003 0.00007 -0.00001 0.00002 0.00005 -0.00002 0.00002 -0.00006 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00010 -0.00003 -0.00002 -0.00001 -0.00010 0.00006 0.00010 0.00000 0.00007 0.00001 0.00004 -0.00010 -0.00003 0.00001 0.00005 -0.00006 -0.00004 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00008 0.00005 0.00003 0.00007 -0.00002 -0.00005 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00004 -0.00011 -0.00003 -0.00014 0.00001 -0.00014 -0.00004 -0.00059 -0.00060 -0.00064 0.00076 0.00079 0.00083 -0.00112 -0.00102 -0.00101 0.00004 -0.00001 0.00029 0.00033 0.00031 -0.00024 -0.00032 -0.00021 -0.00025 -0.00033 -0.00023 -0.00004 0.00001 -0.00002 0.00003 -0.00003 -0.00009 -0.00004 -0.00011 0.00009 0.00016 0.00005 -0.00009 -0.00009 0.00005 -0.00008 0.00007 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00010 0.00006 0.00005 0.00003 0.00013 0.00008 0.00002 0.00012 0.00008 0.00000 0.00010 0.00005 0.00001 0.00012 0.00002 0.00001 0.00012 0.00002 -0.00002 0.00009 -0.00001 0.00052 0.00041 0.00048 0.00041 0.00029 0.00036 0.00049 0.00037 0.00044 0.00010 0.00009 0.00004 0.00003 -0.00004 -0.00019 -0.00003 -0.00018 0.00025 0.00020 0.00024 0.00019 -0.00014 -0.00019 -0.00015 -0.00017 -0.00022 -0.00018 -0.00016 -0.00022 -0.00018 0.00001 -0.00009 -0.00005 0.00000 -0.00005 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00007 -0.00006 0.00001 0.00002 0.00000 -0.00001 0.00019 -0.00005 0.00002 0.00012 -0.00001 -0.00002 -0.00009 0.00003 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00052 0.00004 0.00004 0.00001 -0.00004 0.00011 -0.00009 -0.00002 0.00004 -0.00004 -0.00003 0.00008 -0.00001 -0.00007 0.00008 -0.00008 0.00005 0.00003 0.00010 0.00004 0.00002 -0.00001 -0.00020 0.00007 0.00003 -0.00028 -0.00016 -0.00008 0.00014 0.00036 -0.00023 0.00018 0.00009 0.00003 -0.00009 0.00002 -0.00008 0.00001 0.00004 0.00013 -0.00011 0.00000 0.00000 0.00016 -0.00015 -0.00006 0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00008 0.00004 0.00004 0.00009 -0.00003 -0.00007 0.00001 -0.00002 0.00002 -0.00005 -0.00003 0.00000 -0.00001 0.00004 0.00005 -0.00299 -0.00271 -0.00291 0.00373 0.00374 0.00392 -0.00101 -0.00116 -0.00111 0.00114 0.00119 0.00132 0.00084 0.00096 0.00099 0.00004 -0.00007 0.00051 0.00055 0.00052 -0.00236 -0.00277 -0.00225 -0.00196 -0.00238 -0.00186 0.00017 0.00039 -0.00024 -0.00002 -0.00007 -0.00021 0.00031 0.00018 -0.00013 0.00001 0.00005 -0.00015 -0.00008 0.00012 -0.00030 -0.00010 0.00153 0.00144 0.00147 0.00167 0.00158 0.00161 0.00165 0.00157 0.00159 0.00070 0.00093 0.00051 0.00061 0.00084 0.00042 0.00063 0.00087 0.00045 -0.00330 -0.00339 -0.00337 -0.00318 -0.00327 -0.00325 -0.00340 -0.00348 -0.00346 0.00181 0.00176 0.00174 0.00167 0.00162 0.00160 0.00159 0.00153 0.00151 0.00010 0.00008 -0.00012 -0.00015 0.00009 -0.00011 0.00013 -0.00008 0.00026 0.00014 0.00023 0.00011 -0.00014 -0.00020 -0.00016 -0.00017 -0.00023 -0.00019 -0.00018 -0.00024 -0.00020 2.78769 2.81879 2.76953 1.87602 2.78060 1.86953 2.77318 1.87235 2.37868 2.67467 2.82951 2.37675 2.80061 2.57866 2.83862 2.59594 2.55685 2.57760 1.92595 1.93237 2.95689 2.93021 2.08098 2.92626 2.08892 2.08267 2.90547 2.09645 2.09384 2.08350 2.64026 2.07852 2.76957 2.78869 2.89234 2.08481 2.08270 2.08970 2.08578 2.08345 1.90326 1.90645 1.92878 1.91014 2.02784 2.15404 2.02393 2.10467 2.13654 2.04822 2.08159 2.15337 1.93722 1.92422 1.82649 1.83492 1.96491 1.97845 1.97412 1.85407 1.93157 1.83116 1.91029 1.96073 1.96607 1.81551 1.85540 2.03424 1.82277 1.96559 1.86486 1.86873 1.91149 2.00325 1.88519 1.92810 1.93586 1.95457 1.83357 1.91598 1.92931 1.89278 2.13083 2.06598 2.08637 2.05583 2.19650 2.03085 2.02792 2.02871 2.22655 2.03044 2.13424 2.11850 2.12295 1.97052 2.18972 1.93481 1.88640 1.80845 1.94572 1.95958 1.92301 1.91228 1.94007 1.93243 1.88795 1.88741 1.90239 1.67117 -0.54744 -2.62585 0.34685 2.50129 -1.69091 -1.19549 0.83048 2.96367 1.36949 -2.91415 -0.78123 -1.09222 1.05495 3.10601 -0.02733 3.11776 -1.49414 0.64310 2.68346 -1.35086 0.74584 2.92636 1.75568 -2.43081 -0.25029 3.08951 -0.05655 -0.01547 3.12166 0.08304 -3.06259 -3.09255 0.04501 3.10713 -0.03006 3.13279 -0.01313 -0.00282 -3.14013 3.14137 0.00406 -2.51088 1.75904 -0.34844 1.69191 -0.32135 -2.42883 -0.46998 -2.48324 1.69247 -1.56080 2.54693 0.44076 0.52825 -1.64720 2.52981 2.68151 0.50605 -1.60012 -2.09561 2.11886 -0.04050 -0.00055 -2.06926 2.05456 2.07328 0.00456 -2.15480 -3.07769 1.03622 -1.05109 -1.01115 3.10276 1.01545 1.12520 -1.04408 -3.13139 -0.02703 3.11199 3.11908 -0.02509 0.04299 -3.10315 -3.09570 0.04135 3.08878 -0.04916 -0.05572 3.08952 -3.06514 -0.97944 1.13777 1.11568 -3.08181 -0.96459 -1.05172 1.03398 -3.13199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.014456 0.002523 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.252327e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 18 18 21 21 21 22 22 22 13 14 11 29 12 30 15 32 17 20 21 20 13 16 17 17 19 19 33 34 12 13 23 14 24 25 15 26 27 28 18 31 19 20 22 35 36 37 38 39 1.4752 1.4917 1.4656 0.9927 1.4715 0.9893 1.4675 0.9908 1.2587 1.4154 1.4973 1.2577 1.482 1.3646 1.5021 1.3737 1.353 1.364 1.0192 1.0226 1.5646 1.5506 1.1012 1.5484 1.1054 1.1021 1.5376 1.1094 1.108 1.1025 1.3972 1.0999 1.4656 1.4757 1.5306 1.1032 1.1021 1.1058 1.1038 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 13 11 12 15 20 13 13 16 17 19 19 33 2 2 2 12 12 13 3 3 3 11 11 14 1 1 1 8 8 11 1 1 1 12 12 15 4 4 4 14 14 27 8 8 18 5 5 8 16 16 19 9 9 10 6 6 7 6 6 6 22 22 35 21 21 21 37 37 38 1 2 3 4 6 8 8 8 9 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 21 21 21 21 21 21 22 22 22 22 22 22 14 29 30 32 21 16 17 17 19 33 34 34 12 13 23 13 23 23 11 14 24 14 24 24 8 11 25 11 25 25 12 15 26 15 26 26 14 27 28 27 28 28 18 31 31 8 9 9 19 20 20 10 18 18 7 18 18 22 35 36 35 36 36 37 38 39 38 39 39 109.0788 109.2294 110.5091 109.4424 116.1891 123.4111 115.9679 120.5896 122.4123 117.3567 119.2685 123.3746 110.9948 110.2539 104.6459 105.1376 112.5782 113.3551 113.1033 106.2285 110.6698 104.9184 109.463 112.3377 112.6459 104.0372 106.3159 116.558 104.429 112.5992 106.8618 107.0599 109.5151 114.7757 108.0188 110.4709 110.9212 111.9879 105.0538 109.7699 110.5479 108.4478 122.088 118.3628 119.5487 117.7938 125.8457 116.36 116.1911 116.2352 127.5736 116.3351 122.2837 121.3807 121.6405 112.8998 125.4593 110.8512 108.0846 103.6206 111.481 112.2767 110.1796 109.5686 111.1596 110.72 108.1721 108.1382 108.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 29 29 29 30 30 30 32 32 32 21 21 20 20 20 16 16 16 17 17 17 13 13 17 17 13 13 16 16 19 19 17 17 33 33 34 34 2 2 2 13 13 13 23 23 23 2 2 2 12 12 12 23 23 23 3 3 3 11 11 11 24 24 24 1 1 1 12 12 12 26 26 26 8 8 31 31 16 16 20 20 16 16 19 19 6 6 6 35 35 35 36 36 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 20 20 21 21 21 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 8 11 25 12 15 26 12 13 23 11 14 24 14 27 28 7 18 22 35 36 1 11 25 1 11 25 18 31 18 31 5 9 5 9 5 8 10 18 9 18 9 18 3 14 24 3 14 24 3 14 24 1 8 25 1 8 25 1 8 25 1 15 26 1 15 26 1 15 26 4 27 28 4 27 28 4 27 28 19 20 19 20 9 10 9 10 6 7 6 7 37 38 39 37 38 39 37 38 95.9226 -31.2109 -150.2835 19.6595 143.0993 -97.1065 -68.4386 47.6493 169.8698 78.4011 -167.037 -44.8368 -62.6274 60.3892 177.9048 -1.568 178.6384 -85.6371 36.8154 153.7207 -77.2635 42.8923 167.7971 100.7052 -139.1389 -14.2342 177.0058 -3.2627 -0.8728 178.8588 4.7618 -175.4617 -177.2078 2.5686 178.033 -1.723 179.4929 -0.7437 -0.1573 -179.923 180.0043 0.2386 -143.9506 100.7028 -20.0484 96.8439 -18.5027 -139.2539 -27.0223 -142.3689 96.8799 -89.4672 145.8748 25.2243 30.232 -94.4259 144.9236 153.603 28.9451 -91.7055 -119.8805 121.5958 -2.1278 0.1511 -118.3726 117.9038 118.9846 0.461 -123.2626 -176.4424 59.27 -60.3229 -58.0301 177.6823 58.0894 64.3785 -59.9091 -179.5021 -1.5548 178.2996 178.7167 -1.4289 2.4577 -177.7907 -177.3775 2.3741 176.9595 -2.8247 -3.2053 177.0105 -175.6118 -56.1063 65.1986 63.9333 -176.5612 -55.2564 -60.2488 59.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1442999999998 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268317 0.000000 3.264728 3.572668 0.000000 3.614195 4.274118 3.692280 0.000000 3.691397 4.382733 5.714533 7.111328 0.000000 6.370882 7.921296 5.804217 8.864494 6.250807 0.000000 5.247170 6.634178 3.851083 7.035979 6.271062 2.255132 0.000000 2.365913 3.643820 3.580799 5.642407 2.309059 4.764566 4.189597 0.000000 4.576732 5.772198 5.790876 8.046368 2.324831 4.204281 4.851539 2.454450 0.000000 6.217050 7.587874 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6.877845 6.307439 8.528563 8.942279 2.814880 0.000000 2.074681 2.559785 4.372714 5.525137 2.144210 6.874980 6.091340 2.055486 3.815706 5.927249 2.220934 3.392503 1.102114 3.295445 4.267701 3.332180 2.449037 4.466091 4.607676 5.749927 8.202875 8.740548 2.816030 4.089739 0.000000 2.135754 4.281452 2.330914 2.779801 5.243807 6.039456 4.491075 3.357080 5.400891 6.459332 3.186833 2.165901 2.982321 1.109374 2.188124 3.198095 4.643319 4.291668 5.278755 4.767172 6.922081 7.785737 3.884358 2.947158 3.964715 0.000000 2.668989 4.805915 4.410759 2.144473 6.078012 8.392114 7.005806 4.996878 6.947289 8.389797 4.405888 3.543070 4.088216 2.178138 1.108020 5.367331 5.957363 6.505331 7.191584 7.186601 9.340823 10.278358 5.428859 3.726605 4.615553 2.524326 0.000000 2.687263 3.484924 4.106068 2.051711 6.018927 8.921528 7.340082 4.996797 7.233586 8.893126 3.547452 2.851416 3.720805 2.183962 1.102540 5.524099 6.050248 6.848848 7.582927 7.596658 9.898914 10.615945 4.600243 2.624603 4.121963 3.104781 1.793448 0.000000 2.802897 0.992749 4.148132 4.408293 4.612953 8.527202 7.139581 4.009153 6.197201 8.126783 2.022850 2.746507 2.565851 3.143140 3.474670 4.871441 4.872205 6.229371 6.766966 7.210602 9.655205 10.071710 2.875585 2.694095 2.497581 4.205365 4.213167 2.819266 0.000000 4.267778 3.881820 0.989320 4.191742 6.454900 6.117732 3.952063 4.266210 6.422793 7.185971 2.882392 2.040588 3.967277 3.289415 4.317632 3.700077 5.741863 4.734972 6.048356 4.739671 6.675159 6.902836 2.702159 2.333571 4.944154 3.305334 5.241323 4.713922 4.469144 0.000000 3.223092 4.253626 2.065561 5.067831 4.484437 4.013712 2.482903 2.120786 3.907279 4.614603 2.788952 2.699679 2.717208 3.005652 4.520821 1.099890 3.484456 2.162751 3.442503 2.617922 5.001195 5.571581 2.679280 3.746311 3.729811 2.652110 5.031563 5.105862 4.699511 2.675776 0.000000 4.043577 5.398289 3.573978 0.990803 7.558454 8.232685 6.382464 5.824629 7.963046 8.976531 4.800896 3.341185 5.094902 2.684556 2.025613 5.675992 7.125250 6.757730 7.832127 6.972711 8.849090 9.667945 5.565031 3.247665 5.943874 2.572039 2.423514 2.887250 5.147325 4.189815 4.917205 0.000000 6.793073 8.289106 7.530481 9.933185 4.685875 3.639686 5.349132 4.675609 2.451914 1.019169 7.162392 7.819544 6.108420 7.578836 8.951374 4.473782 3.825458 3.374425 2.043729 4.093361 4.944103 5.612251 6.929307 8.906562 6.260373 7.189991 8.946252 9.456001 8.592960 8.058679 5.467064 9.732896 0.000000 6.838464 8.316920 6.792949 9.471585 5.569593 1.910274 3.944085 4.738919 3.240607 1.022568 7.015054 7.403160 6.213467 7.282454 8.714196 4.024750 4.442182 2.651550 2.066390 2.723591 3.148270 3.919546 6.685465 8.485520 6.656678 6.710654 8.798003 9.353911 8.719055 7.247353 4.781466 9.140921 1.797490 0.000000 7.675819 8.997325 5.993282 8.760636 8.121396 2.117691 2.411714 6.239181 6.220773 4.761922 7.549559 7.217750 7.362526 7.319463 8.614282 4.919129 6.864489 4.007415 4.897508 2.579482 1.103231 2.190069 7.172467 8.105418 8.248752 6.447026 8.862279 9.476348 9.494725 6.217831 4.797181 8.152993 5.698789 3.933618 0.000000 8.566244 10.015743 7.404203 10.160110 8.330519 2.057622 3.739825 6.844349 6.146102 4.175098 8.582088 8.483629 8.159975 8.479409 9.826938 5.668378 7.096046 4.440583 4.809271 3.297213 1.102112 2.199127 8.181897 9.456799 8.899451 7.640836 9.971812 10.660385 10.496230 7.690479 5.869572 9.586461 4.922809 3.176525 1.808492 0.000000 9.608225 10.362954 7.649380 10.831485 9.519204 3.445971 4.123218 7.813606 7.514121 5.792445 9.006681 8.910197 8.994859 9.319014 10.703233 6.549078 8.289919 5.542403 6.200374 4.211531 2.167766 1.105818 8.364588 9.733219 9.783635 8.586871 11.084006 11.457425 11.024140 7.607943 6.491878 10.307527 6.589625 4.874992 2.551902 2.539213 0.000000 8.998690 9.673521 7.495899 10.806204 8.317268 2.733528 4.020449 6.911793 6.248408 4.477113 8.366677 8.567346 8.206500 8.973075 10.451540 5.802584 7.139624 4.659941 5.009236 3.648291 2.186435 1.103757 7.676210 9.471023 8.848700 8.360836 10.819705 11.110709 10.343680 7.516164 6.008413 10.399702 5.174674 3.639103 3.108994 2.556107 1.789533 0.000000 8.193008 8.668260 6.145449 9.527742 8.154309 2.798367 2.860868 6.359474 6.362898 5.057585 7.355128 7.358024 7.460867 7.919574 9.349994 5.117828 6.954828 4.290165 5.131919 3.050622 2.179962 1.102525 6.647492 8.163904 8.242993 7.312799 9.831457 10.014619 9.375565 6.044225 5.009307 9.114998 5.944995 4.337558 2.512877 3.110466 1.788152 1.796128 0.000000 0.4055345 0.1663872 0.1332680 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= 246 246 246 246 247 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 11800 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.22D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1156.40923684294 -1156.11525786371 0.293978979234 -1156.70630294609 -0.591045082380 -1156.76970185750 -0.063398911414 -1156.86465694161 -0.094955084107 -1156.87740216228 -0.012745220674 -1156.87964596877 -0.002243806487 -1156.87985961211 -0.000213643339 -1156.87988486201 -0.000025249899 -1156.87988913957 -0.000004277558 -1156.87996749653 -0.000078356960 -1156.87996914593 -0.000001649405 -1156.87996832422 0.000000821709 -1156.87996940629 -0.000001082069 -1156.87996943932 -0.000000033027 -1156.87996944007 -0.000000000750 -1156.87996944013 -0.000000000063 -1156.87996944015 -0.000000000019 -1156.87996944 18 1.152773274064e+03 -6.592616927105e+03 2.342107809982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02020086e+00 -2.37539534e+00 8.21716204e-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 37 38 39 8 8 8 8 8 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 -0.003519940 0.002444698 -0.016710548 -0.025918186 0.019228081 0.012187127 0.018545819 -0.021901678 0.010288586 -0.018207596 -0.016285697 0.015551974 -0.046371776 0.059741487 -0.021079025 0.011332057 0.016110473 -0.010801234 -0.029785436 -0.056016522 0.031689901 0.007891760 0.001881305 0.002476336 0.009193042 -0.002697888 -0.000062642 0.004328406 -0.001056921 -0.000244129 0.005774419 0.000137373 -0.002039455 0.000411314 0.001432987 -0.004390474 0.012463582 0.011497779 -0.004271420 -0.008301648 -0.000943707 -0.008428896 -0.000314623 0.003689256 -0.004590169 -0.006272124 -0.000644552 0.000874995 0.036789589 -0.057285716 0.021587141 -0.002469379 -0.000202623 -0.000261605 -0.005771228 0.016788714 -0.005950793 0.013613990 0.037387322 -0.021609563 0.004510115 -0.003341448 -0.007930062 0.000289374 -0.002277218 0.011235632 -0.001369982 -0.005503400 -0.009178561 0.001496448 0.005192395 -0.005183029 0.013547473 -0.005549851 0.011882880 -0.006366280 -0.002588925 0.007376467 0.002349439 0.002937234 -0.004184121 0.007203973 0.000801945 -0.002152745 -0.003263446 -0.000202348 -0.002464763 0.002405316 0.000155121 0.005385306 0.003948010 0.010374772 -0.002635097 0.001264899 -0.006788149 0.000674821 -0.006295262 0.008047556 -0.002352976 -0.003529057 -0.007747750 0.002772042 0.002723447 0.000023837 0.001089949 0.002662708 -0.005984051 0.003562286 0.004303789 -0.003976067 0.000142984 0.002835442 0.004555436 -0.001828295 -0.002128447 -0.001433259 -0.000428826 0.059741487 0.014537833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.90672101673 -1156.90672947643 -0.000008459698 -1156.90672885365 0.000000622780 -1156.90672972579 -0.000000872135 -1156.90672975361 -0.000000027822 -1156.90672976143 -0.000000007823 -1156.90672976207 -0.000000000639 -1156.90672976217 -0.000000000103 -1156.90672976218 -0.000000000001 -1156.90672976 9 1.151815123586e+03 -6.548308151745e+03 2.320292698168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821590 -18.794812 -18.792919 -18.785650 -18.778545 -18.767435 -18.736354 -14.073381 -14.026783 -13.992269 -10.044276 -10.024871 -10.010865 -10.003757 -9.983790 -9.980157 -9.977883 -9.972834 -9.971230 -9.963405 -9.943314 -9.905642 -1.015834 -0.987579 -0.965320 -0.956042 -0.949770 -0.943624 -0.939444 -0.902976 -0.880817 -0.813320 -0.751314 -0.725718 -0.714475 -0.701680 -0.644856 -0.623579 -0.610082 -0.593546 -0.580100 -0.558945 -0.536403 -0.528737 -0.504990 -0.497827 -0.489349 -0.482823 -0.467809 -0.459492 -0.458101 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0.509905 0.525605 0.546996 0.551869 0.563663 0.571231 0.594556 0.599790 0.613212 0.637496 0.645779 0.661674 0.678329 0.686786 0.706560 0.725018 0.727356 0.743553 0.754498 0.770285 0.779946 0.798183 0.808947 0.813764 0.818590 0.832716 0.846314 0.852150 0.857860 0.862463 0.865027 0.880335 0.887067 0.912056 0.919857 0.937888 0.948523 0.953590 0.973735 0.985554 1.001909 1.013406 1.021850 1.026638 1.041614 1.045414 1.064405 1.071375 1.079119 1.088678 1.091379 1.096572 1.111904 1.133585 1.151713 1.168286 1.197494 1.215173 1.229447 1.248436 1.285228 1.295312 1.343095 1.366975 1.466217 1.483964 1.561084 1.614301 1.677937 1.687811 1.699782 1.750702 1.761155 1.807200 22.295988 22.412770 22.422364 22.479045 22.497843 22.541373 22.572196 22.589706 22.601585 22.604659 22.630863 22.728080 31.464621 31.489831 31.555477 41.450881 41.489423 41.501284 41.504860 41.532400 41.549686 41.559848 29.116111 29.118012 29.117165 29.117844 29.119115 29.117071 29.117189 22.044383 22.044729 22.044810 15.956511 15.958312 15.956642 15.958390 15.958376 15.958547 15.952817 15.957438 15.959803 15.958711 15.952253 15.956802 2.468484 2.193498 2.353824 2.572395 2.573391 2.583434 2.793000 2.141256 2.072712 2.059524 1.759713 1.842261 1.664639 1.716402 1.710389 1.755135 1.758178 1.655222 1.666192 1.561591 1.570715 1.484414 1.579439 1.584424 1.552126 1.636963 1.601981 1.583230 1.536235 1.448597 1.544377 1.538650 1.645578 1.425806 1.651575 1.613627 1.606030 1.609919 1.508963 1.472633 1.698642 1.393237 2.051408 1.586797 1.544101 2.051600 1.668975 1.795972 2.157829 2.120900 2.179700 2.256028 2.321390 2.208378 2.379447 2.184270 2.325506 1.918835 2.108120 2.373285 2.045587 1.885441 2.102147 1.927340 2.117603 1.908505 1.539247 2.164240 1.838943 1.638447 1.980858 1.319697 1.529374 1.379381 1.770073 2.055758 1.876933 1.815655 2.120587 1.858588 1.714952 1.925203 1.627500 1.534745 1.522112 1.762689 1.519571 1.812701 1.891730 1.669960 1.416194 1.844815 2.073562 2.018228 1.657462 1.684158 1.684540 1.575552 1.909760 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57.408358 57.414868 57.397442 57.405800 57.409875 57.398262 57.399752 57.398915 57.383828 57.386635 57.375314 57.399661 80.070443 80.072718 80.071674 105.853329 105.847580 105.848174 105.848217 105.843009 105.840433 105.843987 1.151815123586D+03 PT18244S 2018-04-11T23:48:29.000+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 35 36 37 38 39 O O O O O 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 -0.230547 -0.404643 -0.457248 -0.428750 -0.203868 -0.338518 -0.237837 -0.210956 -0.070325 -0.609803 -0.154124 -0.204567 -0.162160 -0.077817 -0.402277 -0.145985 0.062859 -0.002896 0.106416 0.243830 -0.256902 -0.679531 0.283861 0.302753 0.303928 0.264528 0.225041 0.221111 0.345755 0.360758 0.346458 0.349544 0.331035 0.370018 0.239350 0.214922 0.224924 0.224854 0.256806 0.00000 -18.76744 -18.73635 -14.07338 -14.02678 -13.99227 -10.04428 -10.02487 -10.01086 -10.00376 -9.98379 -9.98016 -9.97788 -9.97283 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82159 -18.79481 -18.79292 -18.78565 -18.77855 -18.76744 -18.73635 -14.07338 -14.02678 -13.99227 -10.04428 -10.02487 -10.01086 -10.00376 -9.98379 -9.98016 -9.97788 -9.97283 -9.97123 -9.96341 -9.94331 -9.90564 -1.01583 -0.98758 -0.96532 -0.95604 -0.94977 -0.94362 -0.93944 -0.90298 -0.88082 -0.81332 -0.75131 -0.72572 -0.71448 -0.70168 -0.64486 -0.62358 -0.61008 -0.59355 -0.58010 -0.55894 -0.53640 -0.52874 -0.50499 -0.49783 -0.48935 -0.48282 -0.46781 -0.45949 -0.45810 -0.44688 -0.42982 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13245 0.85927 0.95018 0.92490 1.25986 0.97438 1.15834 0.41331 0.18765 0.37738 1.13237 0.85942 0.94825 0.91407 1.01142 1.27728 1.14514 0.25726 0.48872 0.38514 1.13234 0.85946 0.94318 0.92147 1.15212 1.23429 1.05399 0.40771 0.47656 0.28376 1.13237 0.85949 0.94868 0.90464 1.19215 0.97622 1.26459 0.43325 0.22995 0.48479 1.13252 0.85917 0.97468 0.85762 1.18393 1.10771 1.08764 0.33223 0.32175 0.38645 1.13237 0.85934 0.94234 0.91148 1.01226 1.16798 1.24009 0.21196 0.40361 0.46765 1.13252 0.85917 0.97379 0.86067 1.25385 1.08300 1.04201 0.42773 0.29066 0.33886 1.15930 0.83087 0.83186 0.73140 0.96897 1.00983 1.07892 0.10056 0.13873 0.35017 1.15961 0.83046 0.87515 0.71955 0.93194 1.05391 0.98802 -0.04325 0.21653 0.32287 1.15910 0.83124 0.82600 0.74914 0.97672 1.05366 1.11735 0.18707 0.28231 0.43219 1.17446 0.81402 0.74482 0.55264 0.78940 0.84520 0.91301 0.11181 0.03131 0.17891 1.17446 0.81403 0.74472 0.57760 0.82543 0.82501 0.89545 0.12024 0.05552 0.13510 1.17448 0.81394 0.75041 0.58327 0.76174 0.94746 0.82050 0.08608 0.14220 0.07072 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O 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 -0.237723 -0.419064 -0.464885 -0.426147 -0.243719 -0.349079 -0.262271 -0.200608 -0.054792 -0.614777 -0.155580 -0.167558 -0.150807 -0.067856 -0.386552 -0.188304 0.079836 0.016806 0.103618 0.237980 -0.254749 -0.659747 0.274723 0.286510 0.309894 0.248605 0.228620 0.214525 0.353337 0.361019 0.368458 0.346126 0.336098 0.375047 0.244217 0.220755 0.221228 0.224501 0.252314 0.00000 1.65483333e+00 -2.04256952e+00 7.32472245e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2062 -5.1917 1.8618 6.9363 -103.5686 -147.4661 -130.0460 -0.0921 -0.9799 8.8003 23.4583 -20.4392 -3.0191 -0.0921 -0.9799 8.8003 197.1877 -87.1577 82.0556 38.4171 14.3936 -11.6450 15.7045 -37.2284 37.4517 -12.9325 -6442.2288 -2458.5076 -985.4076 -425.4169 -47.5175 26.6304 467.5928 -89.6584 297.3328 -1538.1281 -1323.4248 -575.7923 17.1897 -20.5027 96.4636 0 -1156.9067298 6.244E-9 9.136E-6 17.4406498,-15.1960299,-2.2446199,-0.0684411,-0.7285012,6.5428426 C01 [X(C12H17N3O7)] 1.6548333 -2.0425695 0.7324722 @ -0.000022269 0.000027967 0.000018180 -0.000007040 -0.000019112 0.000005592 -0.000005132 -0.000000979 0.000006895 0.000007022 0.000008476 0.000012650 -0.000007448 0.000010218 -0.000001172 0.000000679 -0.000001291 0.000009146 0.000004364 0.000001756 0.000007881 0.000004705 0.000014018 -0.000002651 -0.000003286 0.000004163 0.000011379 0.000009680 0.000003879 0.000004643 0.000002212 0.000002014 -0.000006382 -0.000017307 -0.000002678 -0.000008306 -0.000007461 -0.000042094 -0.000011678 0.000016891 0.000007406 -0.000007116 0.000006384 -0.000012799 -0.000017613 -0.000000489 0.000002657 -0.000006094 0.000013604 -0.000013855 -0.000001619 0.000006153 -0.000003877 0.000009505 -0.000004385 -0.000008135 -0.000008174 -0.000010715 0.000002154 -0.000026115 -0.000000420 0.000000626 0.000005673 0.000000409 0.000002230 0.000006039 -0.000001503 0.000018911 -0.000000420 0.000011106 -0.000007416 0.000010671 0.000009288 0.000003894 -0.000004162 -0.000004932 0.000001517 -0.000000447 -0.000003068 0.000002921 0.000000512 0.000006969 0.000001821 -0.000003614 0.000003315 0.000015081 0.000001520 -0.000000754 -0.000005076 0.000001974 0.000002763 -0.000006687 0.000011725 -0.000004575 -0.000000950 -0.000012246 -0.000002080 0.000000392 0.000002654 -0.000001947 -0.000002785 -0.000000817 0.000000954 -0.000001502 -0.000002102 0.000000360 0.000004483 -0.000002012 -0.000002506 -0.000003177 0.000000126 0.000000135 -0.000004313 -0.000000189 0.000000326 0.000000138 -0.000003838 298.1442999999998 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000290835 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H17N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1442999999998 0 1 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11745.inp" -scrdir="/scratch/" chk=000290835-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 000290835 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000039 0.131474 0.027722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.629055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.2936336337 254 596 254 83 83 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1442999999998 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120604 0.000000 3.430299 3.716465 0.000000 3.749713 4.746025 3.631996 0.000000 3.572551 4.605632 5.844919 7.306194 0.000000 6.702219 8.043017 5.771795 8.669671 6.363673 0.000000 5.583284 6.605345 3.709623 6.819268 6.347072 2.335141 0.000000 2.460912 3.750641 3.619828 5.733371 2.367274 4.824967 4.196291 0.000000 4.557933 5.963875 5.827854 7.986739 2.344531 4.276494 4.899742 2.444565 0.000000 6.286535 7.774677 6.677648 9.219408 4.652836 2.681964 4.332864 4.136937 2.308371 0.000000 2.385424 1.465599 2.533772 4.386614 4.085448 6.630646 5.168839 2.579874 4.948512 6.551934 0.000000 2.441881 2.497835 1.471458 3.026785 5.211516 6.701494 4.894079 3.349832 5.776093 7.091944 1.564619 0.000000 1.475180 2.475052 3.322948 4.782968 2.748559 6.167043 5.150131 1.482016 3.766061 5.612141 1.550626 2.473781 0.000000 1.491685 3.326165 2.415863 2.475673 4.920525 6.748113 5.196412 3.267129 5.534010 6.915516 2.468429 1.548445 2.416574 0.000000 2.436171 3.965100 3.576674 1.467474 5.992643 8.182441 6.589830 4.684634 6.876713 8.332316 3.602460 2.599465 3.641722 1.537557 0.000000 3.211695 4.476849 3.092905 5.781749 3.602795 3.677674 2.832793 1.364552 2.807536 3.693725 3.077627 3.407460 2.507088 3.478970 5.002319 0.000000 3.419371 4.709615 5.120669 7.013588 1.258735 5.115847 5.140174 1.502098 1.373745 3.596487 3.821877 4.780239 2.530251 4.544524 5.823600 2.490867 0.000000 4.457406 5.811672 4.217028 6.986445 4.128165 2.409698 2.431694 2.416520 2.469190 2.467872 4.438561 4.754921 3.794622 4.757867 6.252169 1.397152 2.873288 0.000000 4.976554 6.427913 5.499321 7.998422 3.566335 2.924453 3.792055 2.773660 1.353018 1.364000 5.206783 5.789795 4.250976 5.637018 7.071859 2.430544 2.389643 1.465597 0.000000 5.479224 6.719224 4.366921 7.353607 5.598387 1.415388 1.257719 3.720930 3.858233 3.076118 5.285927 5.296060 4.943090 5.425674 6.884552 2.439816 4.346480 1.475732 2.638837 0.000000 7.884649 9.125806 6.455535 9.384937 7.832779 1.497311 2.749756 6.160202 5.772555 4.062213 7.697913 7.586471 7.415426 7.717885 9.097122 4.910653 6.579404 3.785519 4.420791 2.473032 0.000000 8.659089 9.418614 6.890683 10.134745 8.427421 2.493188 3.325974 6.770645 6.432042 4.784336 8.063629 8.071903 7.988155 8.468933 9.898918 5.540351 7.204611 4.498842 5.132441 3.239469 1.530559 0.000000 3.340820 2.043710 2.644243 5.235226 4.327004 6.234120 4.782828 2.730423 4.877362 6.284571 1.101197 2.232421 2.229556 3.372780 4.603848 2.970206 3.919572 4.184866 5.001623 4.921215 7.245015 7.423419 0.000000 3.203743 2.514182 2.129654 2.718093 6.074192 7.720788 5.795896 4.384560 6.825511 8.182827 2.196027 1.105414 3.340091 2.218268 2.639501 4.494605 5.768790 5.835083 6.877845 6.307439 8.528564 8.942279 2.814880 0.000000 2.074680 2.559784 4.372713 5.525137 2.144210 6.874980 6.091340 2.055487 3.815706 5.927249 2.220933 3.392503 1.102113 3.295445 4.267701 3.332180 2.449037 4.466092 4.607676 5.749927 8.202875 8.740548 2.816030 4.089739 0.000000 2.135754 4.281452 2.330914 2.779801 5.243807 6.039455 4.491075 3.357080 5.400891 6.459333 3.186832 2.165900 2.982321 1.109373 2.188124 3.198095 4.643320 4.291668 5.278756 4.767172 6.922082 7.785737 3.884358 2.947158 3.964715 0.000000 2.668989 4.805915 4.410759 2.144474 6.078012 8.392114 7.005806 4.996878 6.947289 8.389797 4.405888 3.543071 4.088216 2.178138 1.108021 5.367331 5.957363 6.505332 7.191584 7.186600 9.340823 10.278358 5.428859 3.726605 4.615553 2.524326 0.000000 2.687263 3.484924 4.106068 2.051711 6.018926 8.921528 7.340082 4.996797 7.233585 8.893127 3.547452 2.851416 3.720805 2.183961 1.102540 5.524100 6.050248 6.848848 7.582927 7.596658 9.898914 10.615945 4.600243 2.624603 4.121963 3.104781 1.793448 0.000000 2.802896 0.992749 4.148132 4.408292 4.612952 8.527202 7.139580 4.009153 6.197201 8.126783 2.022850 2.746507 2.565851 3.143140 3.474669 4.871441 4.872205 6.229371 6.766966 7.210601 9.655205 10.071710 2.875585 2.694095 2.497581 4.205364 4.213167 2.819265 0.000000 4.267777 3.881820 0.989319 4.191742 6.454900 6.117731 3.952063 4.266209 6.422792 7.185972 2.882391 2.040587 3.967277 3.289415 4.317631 3.700077 5.741863 4.734971 6.048356 4.739671 6.675159 6.902836 2.702159 2.333570 4.944154 3.305333 5.241323 4.713922 4.469143 0.000000 3.223092 4.253625 2.065561 5.067831 4.484437 4.013712 2.482902 2.120785 3.907279 4.614604 2.788951 2.699679 2.717208 3.005652 4.520821 1.099890 3.484457 2.162752 3.442503 2.617922 5.001195 5.571581 2.679280 3.746311 3.729811 2.652110 5.031563 5.105862 4.699511 2.675776 0.000000 4.043577 5.398289 3.573979 0.990803 7.558454 8.232685 6.382463 5.824629 7.963046 8.976532 4.800896 3.341185 5.094903 2.684556 2.025614 5.675992 7.125251 6.757731 7.832127 6.972710 8.849090 9.667945 5.565031 3.247665 5.943874 2.572039 2.423515 2.887250 5.147324 4.189815 4.917205 0.000000 6.793073 8.289105 7.530480 9.933186 4.685875 3.639686 5.349132 4.675609 2.451914 1.019169 7.162392 7.819544 6.108419 7.578836 8.951374 4.473782 3.825457 3.374424 2.043729 4.093361 4.944104 5.612250 6.929307 8.906562 6.260373 7.189992 8.946252 9.456001 8.592960 8.058679 5.467064 9.732896 0.000000 6.838464 8.316919 6.792949 9.471585 5.569593 1.910274 3.944085 4.738918 3.240606 1.022569 7.015053 7.403160 6.213466 7.282454 8.714196 4.024749 4.442182 2.651550 2.066390 2.723591 3.148270 3.919545 6.685465 8.485520 6.656678 6.710655 8.798003 9.353911 8.719055 7.247353 4.781466 9.140921 1.797490 0.000000 7.675818 8.997324 5.993282 8.760636 8.121396 2.117690 2.411715 6.239180 6.220773 4.761922 7.549558 7.217750 7.362525 7.319463 8.614282 4.919129 6.864489 4.007415 4.897508 2.579482 1.103231 2.190069 7.172467 8.105418 8.248751 6.447026 8.862279 9.476348 9.494724 6.217831 4.797181 8.152993 5.698788 3.933617 0.000000 8.566244 10.015743 7.404203 10.160110 8.330520 2.057622 3.739825 6.844348 6.146101 4.175098 8.582087 8.483629 8.159975 8.479409 9.826938 5.668377 7.096046 4.440583 4.809271 3.297214 1.102112 2.199127 8.181897 9.456799 8.899451 7.640837 9.971813 10.660385 10.496230 7.690479 5.869572 9.586461 4.922809 3.176525 1.808492 0.000000 9.608225 10.362953 7.649379 10.831485 9.519203 3.445971 4.123218 7.813606 7.514120 5.792445 9.006680 8.910196 8.994858 9.319014 10.703233 6.549078 8.289919 5.542402 6.200374 4.211531 2.167766 1.105818 8.364588 9.733219 9.783635 8.586871 11.084006 11.457424 11.024139 7.607943 6.491878 10.307527 6.589625 4.874992 2.551902 2.539213 0.000000 8.998690 9.673521 7.495899 10.806205 8.317268 2.733529 4.020450 6.911792 6.248407 4.477113 8.366676 8.567345 8.206500 8.973076 10.451541 5.802583 7.139624 4.659940 5.009236 3.648291 2.186436 1.103757 7.676210 9.471023 8.848700 8.360837 10.819705 11.110709 10.343680 7.516164 6.008413 10.399703 5.174673 3.639103 3.108995 2.556107 1.789533 0.000000 8.193007 8.668260 6.145448 9.527742 8.154309 2.798367 2.860868 6.359474 6.362898 5.057585 7.355127 7.358024 7.460867 7.919575 9.349994 5.117827 6.954828 4.290164 5.131919 3.050622 2.179962 1.102525 6.647492 8.163904 8.242993 7.312799 9.831457 10.014619 9.375565 6.044225 5.009307 9.114998 5.944995 4.337558 2.512877 3.110466 1.788152 1.796128 0.000000 C12H17N3O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1442999999998 AuxInfo=1/0/N:22,21,16,15,18,14,12,11,19,13,20,17,10,9,8,4,3,2,7,5,6,1/CRV:3.3,5.3,9.3,11.3,12.3,14.2,19.1,20.1/rA:39OOOOO1OO1NN2NCCCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s1s8s11;s1s12;s4s14;s8;s5s8s9;s16;s9s10s18;s6s7s18;s6;s21;s11;s12;s13;s14;s15;s15;s2;s3;s16;s4;s10;s10;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055345 0.1663872 0.1332680 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= 13861 NPrTT= 71389 LenC2= 11800 LenP2D= 37198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.22D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1156.43484463193 -1155.63146406234 0.803380569587 -1156.28776491726 -0.656300854922 -1154.36494172689 1.922823190376 -1156.84865866828 -2.483716941397 -1156.85311077754 -0.004452109257 -1156.90463406887 -0.051523291327 -1156.90627633538 -0.001642266509 -1156.90662911828 -0.000352782903 -1156.90670333051 -0.000074212229 -1156.90671138199 -0.000008051486 -1156.90678554235 -0.000074160353 -1156.90678514616 0.000000396183 -1156.90678593475 -0.000000788587 -1156.90678753847 -0.000001603718 -1156.90678769044 -0.000000151968 -1156.90678769417 -0.000000003737 -1156.90678769442 -0.000000000243 -1156.90678769447 -0.000000000057 -1156.90678769453 -0.000000000058 -1156.90678769 20 1.151814858670e+03 -6.548307657994e+03 2.320292377996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 5.04D+02 1.00D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.30D+02 2.66D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.76D-01 6.39D-02. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.32D-04 1.26D-03. 94 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.68D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.55D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.44D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 575 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.341 -19.340 188.361 -10.386 -3.880 116.847 444.456 -63.483 367.826 -40.015 -10.493 188.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4828.700S 2018-04-12T00:08:46.000+02:00 -18.82160 -18.79481 -18.79293 -18.78564 -18.77854 -18.76745 -18.73636 -14.07339 -14.02679 -13.99228 -10.04429 -10.02488 -10.01087 -10.00376 -9.98379 -9.98016 -9.97789 -9.97284 -9.97123 -9.96341 -9.94332 -9.90564 -1.01584 -0.98758 -0.96532 -0.95604 -0.94977 -0.94362 -0.93945 -0.90298 -0.88082 -0.81332 -0.75132 -0.72572 -0.71448 -0.70168 -0.64486 -0.62358 -0.61008 -0.59355 -0.58010 -0.55894 -0.53641 -0.52874 -0.50499 -0.49783 -0.48935 -0.48283 -0.46781 -0.45950 -0.45810 -0.44688 -0.42983 -0.42884 -0.41812 -0.40969 -0.40405 -0.39918 -0.39429 -0.37928 -0.37559 -0.36962 -0.35950 -0.35799 -0.35205 -0.34158 -0.33912 -0.33651 -0.31724 -0.31077 -0.30793 -0.29688 -0.29277 -0.27248 -0.26966 -0.25461 -0.24842 -0.23827 -0.23623 -0.22436 -0.21759 -0.21482 -0.21307 -0.09559 -0.06786 -0.00730 -0.00401 0.00891 0.02859 0.03411 0.04948 0.06461 0.07076 0.07541 0.08164 0.09137 0.09270 0.10106 0.10496 0.10885 0.11750 0.12466 0.12952 0.13121 0.13766 0.14255 0.14402 0.15359 0.15739 0.16492 0.16741 0.17683 0.18363 0.18668 0.19231 0.19767 0.20341 0.21070 0.22375 0.22591 0.23133 0.23238 0.24104 0.25141 0.25612 0.26144 0.26567 0.27331 0.28927 0.29537 0.30286 0.30860 0.31283 0.31709 0.32516 0.32929 0.33651 0.34222 0.34550 0.35422 0.36131 0.37299 0.37917 0.37949 0.38360 0.38698 0.40236 0.40806 0.41105 0.41633 0.42806 0.43475 0.44845 0.45843 0.47289 0.48460 0.49191 0.50607 0.50992 0.52560 0.54697 0.55186 0.56364 0.57122 0.59455 0.59977 0.61321 0.63750 0.64578 0.66165 0.67831 0.68677 0.70656 0.72501 0.72735 0.74356 0.75450 0.77029 0.77994 0.79818 0.80895 0.81378 0.81860 0.83272 0.84630 0.85215 0.85786 0.86247 0.86503 0.88033 0.88706 0.91205 0.91986 0.93789 0.94851 0.95359 0.97374 0.98554 1.00191 1.01342 1.02184 1.02664 1.04162 1.04542 1.06441 1.07137 1.07912 1.08867 1.09138 1.09659 1.11191 1.13359 1.15170 1.16830 1.19753 1.21517 1.22945 1.24842 1.28524 1.29531 1.34309 1.36698 1.46621 1.48394 1.56110 1.61430 1.67793 1.68779 1.69979 1.75069 1.76115 1.80720 22.29598 22.41277 22.42236 22.47905 22.49784 22.54137 22.57219 22.58970 22.60159 22.60466 22.63086 22.72808 31.46462 31.48982 31.55547 41.45089 41.48942 41.50129 41.50485 41.53239 41.54968 41.55985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O 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 -0.237637 -0.419118 -0.464917 -0.426140 -0.243719 -0.349042 -0.262227 -0.200609 -0.054781 -0.614737 -0.155310 -0.167423 -0.151028 -0.067993 -0.386572 -0.188191 0.079945 0.016730 0.103516 0.237895 -0.254789 -0.659690 0.274648 0.286485 0.309881 0.248616 0.228620 0.214532 0.353338 0.361018 0.368418 0.346125 0.336099 0.375042 0.244222 0.220782 0.221213 0.224492 0.252304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O N N N C C C C C C C C C C C C -0.237637 -0.065779 -0.103899 -0.080015 -0.243719 -0.349042 -0.262227 -0.200609 -0.054781 0.096404 0.119339 0.119061 0.158853 0.180623 0.056580 0.180227 0.079945 0.016730 0.103516 0.237895 0.210216 0.038319 0.00000 1.66733196e+00 -2.15736864e+00 -1.11305841e-01 2.49341219e+02 -1.93400218e+01 1.88361255e+02 -1.03855190e+01 -3.88005091e+00 1.16846561e+02 -10.9971 -2.2823 -0.0004 0.0005 0.0006 6.4810 13.8417 25.3597 32.6740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3451 25.3233 32.6047 48.6850 59.7020 75.8663 86.9231 95.8374 101.4153 112.6658 167.5680 177.3993 200.8448 211.3608 224.4840 233.9502 246.3619 270.7026 298.7658 303.5233 325.7989 332.8521 355.1107 362.5309 376.1406 386.2648 408.2046 427.2716 442.4939 454.0312 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