Gaussian 09 GINC-KIMIK2031 CBGUSER 000116406 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.23429999999985 0 1 AuxInfo=1/0/N:18,12,8,9,6,7,17,14,10,19,15,11,16,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.1/rA:38SONNN1CCCCCC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s11;s13;s1s14;s15s16;s15;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17692.inp" -scrdir="/scratch/" chk=000116406.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116406 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 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 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 18 18 16 19 13 38 6 7 10 8 9 12 19 8 20 21 9 22 23 24 25 26 27 11 28 29 13 14 30 31 32 15 16 33 17 18 17 34 35 36 37 1.7518 1.698 1.3527 1.0534 1.5021 1.5011 1.5027 1.5004 1.5002 1.4927 1.1545 1.5404 1.1121 1.1123 1.5418 1.1127 1.1108 1.1117 1.1118 1.1116 1.1117 1.5083 1.1172 1.1131 1.4156 1.4004 1.1023 1.0999 1.1025 1.4257 1.3934 1.0923 1.3916 1.491 1.4024 1.0925 1.0975 1.0998 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 13 6 6 7 8 8 9 3 3 3 8 8 20 3 3 3 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 3 3 3 11 11 28 10 10 13 4 4 4 30 30 31 2 2 11 11 11 16 13 13 17 1 1 14 15 15 16 15 15 15 35 35 36 1 2 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 38 7 10 10 9 12 12 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 13 14 14 30 31 32 31 32 32 11 15 15 16 33 33 17 18 18 14 17 17 16 34 34 35 36 37 36 37 37 102.6468 111.3924 109.9857 111.3675 111.4964 109.732 110.5029 110.4673 109.3007 108.3944 112.264 109.7916 109.7342 107.3106 109.1717 112.3207 108.7544 109.5837 109.4865 107.4771 109.219 108.1448 113.1832 109.1159 110.0013 107.0749 109.2953 113.1377 108.1392 109.9582 109.0761 107.1313 110.5633 108.6328 112.4892 108.083 110.6821 106.1807 122.3073 119.0751 118.5342 108.9876 115.1549 108.914 108.3784 106.7569 108.3287 123.1879 115.3977 121.4143 119.9333 119.7897 120.2763 118.5239 120.1916 121.2824 119.3335 118.9381 121.6502 119.9167 119.7822 120.3007 112.0421 111.0437 111.6096 107.7679 107.3328 106.7881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 1 1 19 19 5 5 23 23 -1 -2 182.7127 estimate D2E/DX2|estimate D2E/DX2 181.594 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 19 19 38 38 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 28 28 29 29 10 10 14 14 10 10 13 13 2 2 11 11 11 11 33 33 13 13 18 18 13 13 13 17 17 17 1 1 14 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 14 17 11 15 8 20 21 8 20 21 9 22 23 9 22 23 11 28 29 11 28 29 6 24 25 6 24 25 7 26 27 7 26 27 30 31 32 30 31 32 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 13 14 13 14 13 14 2 15 2 15 16 33 16 33 17 18 17 18 1 17 1 17 16 34 16 34 35 36 37 35 36 37 15 34 15 34 88.4339 -94.7273 8.2938 -171.6289 -59.9148 -179.5543 62.0879 175.9606 56.3211 -62.0367 59.8533 -61.9059 179.2614 -176.0969 62.1439 -56.6887 -75.8778 165.6754 48.4254 160.8556 42.4087 -74.8413 -60.4351 -179.0684 62.4762 177.5097 58.8764 -59.5789 60.4986 -62.3818 179.1238 -177.425 59.6946 -58.7997 -177.2819 60.7159 -61.165 61.0963 -60.9059 177.2132 59.7764 177.8024 -65.0128 178.5508 -63.4232 53.7615 -63.7357 54.2904 171.4751 -59.8218 64.9331 -177.862 63.5776 -171.6675 -54.4627 -178.7755 -54.0206 63.1842 -35.2415 148.1296 83.5398 -93.0891 -160.5727 22.7984 5.1644 -174.9174 -178.1892 1.7289 175.9304 -3.7576 -0.8266 179.4854 178.8271 -1.6819 -1.097 178.3939 176.0573 -0.6928 -4.2562 178.9937 -0.4361 179.7544 -179.9213 0.2692 133.8751 -105.5592 13.4711 -46.6482 73.9175 -167.0522 -175.4198 4.3887 1.3428 -178.8487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 213 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10599 LenP2D= 33756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.45D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00465 0.00486 0.00602 0.00705 0.00739 0.00962 0.01081 0.01407 0.01559 0.01685 0.01892 0.01948 0.02012 0.02082 0.02113 0.02133 0.02173 0.02197 0.02533 0.04271 0.04446 0.04669 0.05003 0.05096 0.05288 0.05397 0.05487 0.06026 0.06120 0.06579 0.06849 0.07027 0.07255 0.07296 0.07455 0.08482 0.08738 0.08788 0.08897 0.08925 0.09209 0.09460 0.10876 0.12483 0.12683 0.14281 0.15322 0.15793 0.15872 0.15929 0.16000 0.16007 0.16046 0.16051 0.16137 0.16310 0.18317 0.19339 0.20137 0.21129 0.22638 0.23298 0.23941 0.24341 0.24946 0.25256 0.25282 0.26638 0.27238 0.28181 0.29342 0.30629 0.30868 0.31140 0.31890 0.32224 0.32316 0.32337 0.32391 0.32412 0.32419 0.32429 0.32472 0.32485 0.32560 0.32862 0.32982 0.33362 0.33419 0.33437 0.33472 0.33613 0.33728 0.33964 0.34006 0.34544 0.34618 0.38514 0.41019 0.42802 0.44256 0.45498 0.46264 0.50003 0.67840 1.09970 1.21336 RFO step: Lambda=-7.44338221D-08. 1 2 0.00040939 0.00000012 0.00000011 0.00000007 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 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 A70 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 3.52121 3.31800 2.61644 2.03418 2.83117 2.82306 2.84361 2.79955 2.79693 2.78956 2.26676 2.90203 2.08665 2.10110 2.90448 2.10218 2.08887 2.08889 2.11796 2.11895 2.08915 2.87825 2.09545 2.09987 2.70633 2.66427 2.08730 2.11430 2.08707 2.69715 2.66262 2.07079 2.66858 2.85814 2.67033 2.06947 2.08438 2.08930 2.08884 1.76077 1.83752 1.92898 1.95951 1.96336 1.92977 1.96659 1.96552 1.92160 1.89147 1.91791 1.92547 1.91016 1.89701 1.92452 1.92426 1.89173 1.90899 1.91769 1.89638 1.92422 1.89971 1.95293 1.90229 1.90443 1.87914 1.92794 1.95112 1.90016 1.90170 1.90228 1.87948 1.94613 1.85477 1.94074 1.90746 1.93675 1.87450 2.08103 2.11562 2.08432 1.91364 1.97812 1.91273 1.88651 1.88406 1.88630 2.09698 2.07304 2.11317 2.08466 2.09819 2.10019 2.06380 2.08574 2.13365 2.08455 2.08151 2.11599 2.10407 2.08632 2.09279 1.94417 1.93443 1.93487 1.89584 1.90107 1.85057 3.18455 3.16743 1.51744 -1.67464 0.20608 -2.93304 -0.99742 -3.10480 1.10780 3.07806 0.97067 -1.09991 0.99140 -1.11834 3.09119 -3.08622 1.08723 -0.98643 -1.28081 2.92537 0.89081 2.81334 0.73634 -1.29823 -1.02602 -3.11173 1.09685 3.04045 0.95474 -1.11987 1.02042 -1.10033 3.10864 -3.04546 1.11698 -0.95724 -3.07264 1.10100 -1.00762 1.01298 -1.09656 3.07800 1.01090 3.09505 -1.14049 3.09774 -1.10130 0.94634 -1.09897 0.98518 3.03282 -1.00096 1.14878 -3.08790 1.11788 -3.01556 -0.96906 -3.08506 -0.93532 1.11119 -0.63655 2.57707 1.40880 -1.66077 -2.81040 0.40321 0.10221 -3.04191 -3.11010 0.02897 3.04073 -0.08250 -0.02871 3.13124 3.12751 -0.01741 -0.01159 3.12668 3.10201 0.01193 -0.05796 3.13514 -0.00564 3.13752 3.13937 -0.00065 3.10730 -1.06284 0.98731 -0.03775 2.07530 -2.15775 -3.08458 0.05543 0.00559 -3.13758 0.00000 -0.00008 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -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 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00015 -0.00003 0.00005 -0.00001 0.00001 0.00006 -0.00009 -0.00010 -0.00009 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00004 0.00004 0.00001 0.00005 -0.00002 0.00008 0.00011 0.00010 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00005 0.00000 -0.00004 -0.00004 0.00000 0.00006 0.00002 -0.00003 -0.00001 -0.00004 0.00001 -0.00008 0.00001 -0.00001 0.00004 0.00002 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0.00085 0.00087 -0.00034 -0.00067 -0.00023 -0.00015 -0.00019 0.00001 0.00009 0.00006 0.00013 0.00014 0.00013 -0.00010 -0.00009 -0.00011 0.00007 0.00009 0.00006 0.00028 0.00031 0.00027 0.00014 0.00015 0.00011 -0.00012 -0.00011 -0.00014 -0.00025 -0.00020 -0.00021 -0.00001 0.00004 0.00003 0.00009 0.00013 0.00014 -0.00015 -0.00011 -0.00010 0.00010 0.00016 0.00012 0.00002 0.00008 0.00003 0.00003 0.00009 0.00004 0.00013 0.00011 0.00003 0.00012 0.00010 0.00002 0.00016 0.00014 0.00006 0.00011 0.00031 0.00003 0.00023 0.00011 0.00031 0.00017 0.00051 -0.00003 0.00031 -0.00033 -0.00031 -0.00013 -0.00010 0.00010 0.00013 -0.00024 -0.00021 -0.00009 -0.00011 -0.00012 -0.00014 0.00000 -0.00014 -0.00004 -0.00017 0.00068 0.00078 0.00118 0.00071 0.00081 0.00121 0.00016 0.00029 0.00018 0.00031 0.00003 -0.00033 -0.00012 -0.00005 -0.00013 -0.00002 0.00001 -0.00017 -0.00013 -0.00014 0.00002 0.00005 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00000 -0.00009 0.00000 0.00000 0.00013 -0.00005 0.00001 0.00002 0.00001 -0.00016 0.00002 0.00000 0.00007 0.00002 -0.00007 0.00000 0.00005 -0.00005 0.00000 0.00017 0.00006 -0.00003 -0.00003 -0.00013 0.00015 0.00017 0.00021 -0.00008 -0.00001 0.00009 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00008 0.00005 -0.00006 -0.00007 -0.00004 0.00006 0.00005 0.00008 -0.00010 -0.00003 -0.00006 0.00000 -0.00015 0.00003 0.00002 0.00003 0.00008 -0.00009 0.00003 0.00005 0.00005 0.00006 0.00008 -0.00008 -0.00005 -0.00007 -0.00001 0.00004 -0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00025 -0.00023 -0.00002 0.00005 -0.00002 0.00006 -0.00008 0.00002 -0.00020 0.00008 0.00026 0.00008 -0.00041 0.00020 -0.00038 0.00046 0.00089 0.00093 -0.00014 -0.00043 -0.00024 -0.00015 -0.00021 -0.00001 0.00008 0.00002 0.00016 0.00018 0.00014 -0.00002 0.00000 -0.00003 0.00009 0.00016 0.00014 0.00027 0.00034 0.00032 0.00020 0.00020 0.00017 -0.00034 -0.00034 -0.00038 -0.00030 -0.00024 -0.00026 0.00022 0.00028 0.00027 0.00024 0.00026 0.00025 -0.00028 -0.00026 -0.00027 0.00005 0.00013 0.00001 -0.00004 0.00004 -0.00007 -0.00003 0.00005 -0.00006 0.00017 0.00020 0.00005 0.00014 0.00017 0.00003 0.00020 0.00024 0.00009 -0.00020 0.00000 -0.00038 -0.00018 -0.00025 -0.00006 0.00029 0.00059 0.00010 0.00040 -0.00037 -0.00027 -0.00017 -0.00007 -0.00003 0.00001 -0.00032 -0.00029 -0.00008 -0.00013 -0.00019 -0.00023 0.00002 -0.00010 -0.00001 -0.00014 -0.00042 -0.00040 0.00006 -0.00038 -0.00036 0.00009 0.00016 0.00029 0.00020 0.00033 3.52124 3.31767 2.61632 2.03413 2.83104 2.82304 2.84362 2.79938 2.79679 2.78942 2.26678 2.90208 2.08665 2.10112 2.90452 2.10218 2.08886 2.08889 2.11800 2.11898 2.08915 2.87817 2.09545 2.09987 2.70646 2.66422 2.08731 2.11433 2.08709 2.69698 2.66265 2.07079 2.66865 2.85816 2.67027 2.06947 2.08443 2.08925 2.08884 1.76094 1.83758 1.92894 1.95947 1.96323 1.92992 1.96677 1.96573 1.92152 1.89145 1.91800 1.92544 1.91018 1.89702 1.92449 1.92425 1.89171 1.90900 1.91771 1.89643 1.92425 1.89979 1.95297 1.90223 1.90437 1.87910 1.92800 1.95117 1.90024 1.90160 1.90225 1.87943 1.94612 1.85461 1.94077 1.90748 1.93678 1.87458 2.08094 2.11565 2.08437 1.91369 1.97818 1.91281 1.88643 1.88401 1.88623 2.09697 2.07308 2.11314 2.08462 2.09822 2.10020 2.06378 2.08598 2.13342 2.08453 2.08156 2.11596 2.10413 2.08624 2.09282 1.94397 1.93451 1.93513 1.89592 1.90066 1.85077 3.18417 3.16788 1.51833 -1.67370 0.20594 -2.93347 -0.99766 -3.10495 1.10759 3.07804 0.97075 -1.09989 0.99156 -1.11816 3.09133 -3.08624 1.08723 -0.98647 -1.28072 2.92553 0.89095 2.81361 0.73668 -1.29791 -1.02582 -3.11153 1.09701 3.04011 0.95440 -1.12025 1.02012 -1.10057 3.10838 -3.04524 1.11726 -0.95697 -3.07241 1.10126 -1.00737 1.01269 -1.09682 3.07773 1.01095 3.09518 -1.14048 3.09770 -1.10126 0.94627 -1.09900 0.98523 3.03276 -1.00079 1.14898 -3.08784 1.11802 -3.01539 -0.96903 -3.08486 -0.93508 1.11128 -0.63675 2.57706 1.40842 -1.66095 -2.81066 0.40315 0.10250 -3.04132 -3.11000 0.02937 3.04036 -0.08277 -0.02888 3.13118 3.12748 -0.01740 -0.01191 3.12639 3.10193 0.01180 -0.05815 3.13491 -0.00562 3.13742 3.13936 -0.00079 3.10689 -1.06324 0.98737 -0.03813 2.07493 -2.15765 -3.08442 0.05572 0.00580 -3.13725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.001793 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.195953e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 18 18 18 16 19 13 38 6 7 10 8 9 12 19 8 20 21 9 22 23 24 25 26 27 11 28 29 13 14 30 31 32 15 16 33 17 18 17 34 35 36 37 1.8633 1.7558 1.3846 1.0764 1.4982 1.4939 1.5048 1.4815 1.4801 1.4762 1.1995 1.5357 1.1042 1.1119 1.537 1.1124 1.1054 1.1054 1.1208 1.1213 1.1055 1.5231 1.1089 1.1112 1.4321 1.4099 1.1046 1.1188 1.1044 1.4273 1.409 1.0958 1.4122 1.5125 1.4131 1.0951 1.103 1.1056 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 13 6 6 7 8 8 9 3 3 3 8 8 20 3 3 3 9 9 22 4 4 4 6 6 24 4 4 4 7 7 26 3 3 3 11 11 28 10 10 13 4 4 4 30 30 31 2 2 11 11 11 16 13 13 17 1 1 14 15 15 16 15 15 15 35 35 36 1 2 3 3 3 4 4 4 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 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 38 7 10 10 9 12 12 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 13 14 14 30 31 32 31 32 32 11 15 15 16 33 33 17 18 18 14 17 17 16 34 34 35 36 37 36 37 37 100.8849 105.282 110.5224 112.2715 112.4922 110.5675 112.6775 112.6158 110.0997 108.373 109.8883 110.3211 109.4441 108.6905 110.2668 110.2518 108.3881 109.3773 109.8755 108.6548 110.2496 108.8456 111.8946 108.993 109.116 107.6668 110.4631 111.791 108.8709 108.9593 108.9926 107.6865 111.5048 106.2702 111.1964 109.2896 110.9674 107.4009 119.2341 121.2161 119.4225 109.6435 113.3378 109.5914 108.0889 107.9485 108.0771 120.1478 118.7762 121.0758 119.4421 120.2173 120.3322 118.2468 119.504 122.249 119.4361 119.2619 121.2371 120.5542 119.5374 119.9083 111.3927 110.8347 110.8598 108.6238 108.9231 106.03 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 1 19 5 23 -1 182.4612 -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 19 19 38 38 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 28 28 29 29 10 10 14 14 10 10 13 13 2 2 11 11 11 11 33 33 13 13 18 18 13 13 13 17 17 17 1 1 14 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 13 13 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 14 17 11 15 8 20 21 8 20 21 9 22 23 9 22 23 11 28 29 11 28 29 6 24 25 6 24 25 7 26 27 7 26 27 30 31 32 30 31 32 4 24 25 4 24 25 4 24 25 4 26 27 4 26 27 4 26 27 13 14 13 14 13 14 2 15 2 15 16 33 16 33 17 18 17 18 1 17 1 17 16 34 16 34 35 36 37 35 36 37 15 34 15 86.9428 -95.9495 11.8077 -168.051 -57.1479 -177.8921 63.4722 176.3596 55.6154 -63.0204 56.8031 -64.0759 177.1121 -176.8275 62.2935 -56.5185 -73.3849 167.6114 51.0394 161.1927 42.189 -74.383 -58.7866 -178.2889 62.8447 174.205 54.7027 -64.1637 58.4656 -63.0443 178.1118 -174.4919 63.9983 -54.8456 -176.0495 63.0828 -57.7325 58.0392 -62.8284 176.3563 57.9206 177.3334 -65.3453 177.4874 -63.0998 54.2215 -62.9663 56.4465 173.7678 -57.3507 65.8204 -176.9235 64.0498 -172.779 -55.523 -176.761 -53.5898 63.6662 -36.4715 147.655 80.7183 -95.1551 -161.0243 23.1022 5.8561 -174.2885 -178.1955 1.6599 174.221 -4.7271 -1.6448 179.4071 179.1931 -0.9973 -0.6642 179.1454 177.7323 0.6835 -3.3208 179.6304 -0.3231 179.7669 179.8728 -0.0372 178.0354 -60.896 56.5685 -2.1629 118.9057 -123.6298 -176.7335 3.1761 0.3204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.23429999999985 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9.090092 9.668072 5.874057 4.783628 11.390143 5.332120 3.548225 4.870566 2.791156 3.641442 6.038074 0.000000 5.920781 3.074331 2.122907 3.434218 7.988353 1.104208 3.406256 2.180687 3.878888 2.688625 2.735632 4.630543 2.997545 3.578874 4.009693 4.433244 4.618480 4.921989 7.052572 0.000000 6.850020 4.290725 2.148055 2.748781 8.663397 1.111854 2.739462 2.175164 3.304042 2.774477 3.602701 4.086448 4.310016 4.360256 5.518245 5.529882 6.025164 6.544533 7.824690 1.800654 0.000000 8.022666 4.591934 2.149354 2.761156 9.071234 2.749121 1.112428 3.318478 2.175864 2.774545 4.242652 4.096898 4.946333 5.243832 6.365038 6.571355 7.048967 7.321556 8.513953 3.751515 2.559941 0.000000 8.001816 3.718194 2.120243 3.433349 8.718903 3.408133 1.105380 3.875427 2.177015 2.696694 3.977983 4.626340 4.326384 5.188647 5.719087 6.369735 6.595385 6.479537 8.280113 4.225058 3.747800 1.801668 0.000000 8.395688 4.710704 3.437944 2.115315 10.500406 2.164527 3.880483 1.105394 3.387496 4.648944 5.136375 2.664525 5.197089 6.082689 6.213389 6.949043 7.012679 6.761796 9.571665 2.525627 2.472468 4.118585 4.916474 0.000000 8.125519 3.307338 2.775354 2.165448 9.992611 2.177562 3.327701 1.120775 2.745831 4.143253 4.490872 2.792073 4.151903 5.687931 5.173149 6.449283 6.238406 5.484499 9.140886 2.477524 3.097400 4.028678 4.118658 1.797219 0.000000 9.153365 3.703288 2.778763 2.163350 10.362770 3.331566 2.177039 2.745801 1.121301 4.149178 5.031556 2.787136 4.824725 6.404524 6.086565 7.378839 7.250880 6.410672 9.753218 4.130995 4.020688 3.096542 2.466111 3.754632 2.580918 0.000000 9.966589 5.165384 3.436712 2.114534 11.062258 3.877312 2.165755 3.388090 1.105528 4.650163 5.891297 2.663665 6.066600 7.144255 7.437700 8.316110 8.448180 7.977833 10.504011 4.917115 4.099366 2.467018 2.524657 4.212710 3.756423 1.797979 0.000000 5.832714 3.170656 2.104496 4.808424 6.448131 3.408513 2.560958 4.587251 4.007399 1.108864 2.159924 6.215067 2.989537 3.104983 4.264664 4.314577 4.783058 5.393934 6.004800 3.728494 3.686502 2.884541 2.292831 5.500309 4.814424 4.234217 4.648569 0.000000 5.358454 3.927714 2.169859 4.565605 6.528482 2.704002 2.889515 4.161066 4.282855 1.111204 2.183092 6.040614 3.457779 2.694249 4.662728 4.094435 4.895129 5.984741 5.883152 2.944486 2.522414 2.728292 3.244328 4.802294 4.702048 4.820008 4.981745 1.789227 0.000000 11.252864 6.466348 4.898381 2.120226 12.793806 4.589664 4.087351 3.411406 2.698948 6.304576 7.354889 1.104550 7.407711 8.558743 8.662934 9.643869 9.696214 9.054826 12.079973 5.517105 4.729746 4.231627 4.783578 3.662036 3.805212 3.137466 2.426985 6.622500 6.524608 0.000000 10.699772 5.511446 4.608736 2.177029 12.385169 4.239900 4.238260 2.802741 2.798761 6.112360 6.849349 1.118840 6.581839 8.116415 7.678287 9.008227 8.823162 7.833792 11.613924 4.926548 4.756364 4.762290 4.914478 3.092506 2.669674 2.661546 3.089256 6.520207 6.563573 1.799793 0.000000 10.693849 6.314489 4.896994 2.119478 12.589665 4.082281 4.592555 2.697699 3.409123 6.302671 7.108877 1.104432 7.119292 8.201818 8.240970 9.171592 9.195632 8.621745 11.745096 4.782696 4.222883 4.745042 5.514897 2.424610 3.138029 3.799074 3.662053 6.892137 6.466374 1.786520 1.799564 0.000000 2.957562 4.613808 4.109185 6.712958 4.351573 4.408698 5.201367 5.923887 6.531390 2.775157 2.177988 8.147612 3.452050 1.095814 3.957416 2.178431 3.450200 5.469602 3.545642 3.996888 4.367906 5.194866 5.400762 6.392573 6.242061 6.858210 7.343440 3.281848 2.472874 8.782300 8.547902 8.459836 0.000000 2.949338 4.586649 6.187949 8.646870 4.572420 6.442093 7.581120 7.465439 8.464498 5.448902 3.929891 9.792621 3.433415 3.445974 2.172151 2.176984 1.095115 2.778316 3.701339 5.572771 7.047254 8.140108 7.650866 7.901476 7.115034 8.218838 9.484393 5.848000 5.970839 10.673738 9.711968 10.109719 4.346860 0.000000 5.325296 3.930469 6.236936 8.295728 6.672792 6.553194 7.528343 7.146746 8.049409 5.997845 4.661034 9.193826 3.464115 4.900630 2.172828 4.082884 2.673880 1.103009 5.963634 5.774418 7.443331 8.347698 7.543468 7.653630 6.462275 7.506161 9.072511 6.318474 6.827520 10.101079 8.842088 9.586825 5.976251 2.431119 0.000000 6.070021 2.840241 5.348981 7.400081 7.017991 5.984063 6.429261 6.481610 6.899177 5.252855 4.208487 8.281858 2.857783 4.869942 2.167813 4.486735 3.280031 1.105609 6.458736 5.465494 6.956037 7.357454 6.270596 7.196077 5.741726 6.238935 7.839044 5.348487 6.249892 9.081357 7.874419 8.849491 5.944943 3.531612 1.793850 0.000000 6.075424 2.769703 5.101671 6.762251 7.709733 5.291522 6.339369 5.617058 6.611896 5.270214 4.196152 7.534751 2.828933 4.869586 2.167945 4.504521 3.306523 1.105367 6.915484 4.595848 6.291792 7.230462 6.481167 6.122645 4.817114 6.010635 7.651279 5.701779 6.170318 8.466760 7.117807 7.918671 5.945701 3.576123 1.797012 1.766111 0.000000 6.421408 1.076443 1.546698 3.693598 7.736249 2.457233 2.605776 3.036893 3.163785 2.253250 2.407239 4.847287 1.965044 3.806245 3.276081 4.594650 4.394530 3.888115 7.054634 2.559452 3.429060 3.543658 2.797387 4.005716 2.707109 2.860346 4.171698 2.610319 3.267518 5.552869 4.793774 5.498180 4.510607 5.377645 4.964701 3.909378 3.747162 0.000000 0.7556636 0.1433295 0.1332388 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= 222 223 223 223 224 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61181 LenC2= 10566 LenP2D= 33603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 223 223 223 223 224 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1180.89965356323 -1180.87089423843 0.028759324801 -1181.08752547357 -0.216631235143 -1180.62834050785 0.459184965722 -1181.20908824360 -0.580747735745 -1181.24290014196 -0.033811898359 -1181.24419852312 -0.001298381168 -1181.24426723014 -0.000068707018 -1181.24428110401 -0.000013873872 -1181.24427800304 0.000003100969 -1181.24427608897 0.000001914071 -1181.24427852778 -0.000002438803 -1181.24427845908 0.000000068691 -1181.24427856555 -0.000000106466 -1181.24427856836 -0.000000002812 -1181.24427856867 -0.000000000307 -1181.24427856869 -0.000000000021 -1181.24427856869 0.000000000002 -1181.24427857 18 1.176908216960e+03 -5.814330871318e+03 1.933227051377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99254829e+00 2.38015128e-01 -4.93467694e-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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024906146 -0.013954784 -0.042205618 0.039208026 0.006683227 0.014082922 0.003656348 -0.011016145 0.004505585 0.000471672 0.017245328 0.004440808 -0.055754603 -0.026352971 0.078749801 -0.002877046 0.010905988 -0.002551024 0.002095254 0.007036397 0.004073394 0.002780846 -0.012709427 -0.003903562 0.003044850 -0.013878406 -0.004463598 0.003070415 0.004213992 0.007777314 -0.001936911 -0.007040472 -0.002202560 -0.000246771 -0.016373941 -0.004080719 -0.013362240 0.000600979 -0.004608893 0.004281672 -0.003485052 -0.000034841 0.005443793 -0.002994702 0.000935522 0.016413997 0.012000502 0.010811804 -0.003841496 0.000381888 -0.001923607 0.007391814 0.013267048 0.001778771 0.039900889 0.019024966 -0.054554221 0.002739694 -0.001009042 0.002966903 0.000960896 -0.001015251 0.003731003 -0.000967039 0.000624436 -0.002893400 -0.000587782 0.000893640 -0.003020354 -0.000664200 -0.000433744 0.003321969 -0.000178786 0.003187644 0.003494187 -0.001831019 0.004632874 -0.000944914 -0.002321340 0.000984507 -0.002115343 0.004914806 0.001605030 -0.003888352 0.001682161 0.000937201 -0.001008578 0.001042632 -0.000298853 0.001918410 -0.002791327 0.009436050 0.003271294 -0.000333910 0.000693543 -0.001916361 -0.000439489 -0.002337503 -0.000856653 -0.001651003 0.000546192 -0.001065426 -0.004015398 0.001522329 -0.003493345 -0.002876138 0.001978275 0.003299046 -0.000741039 -0.001886543 0.000353731 -0.016776080 -0.003615201 -0.007781096 0.078749801 0.014076350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1181.26431123512 -1181.26435076671 -0.000039531598 -1181.26435024729 0.000000519426 -1181.26432441926 0.000025828028 -1181.26435123233 -0.000026813073 -1181.26435250529 -0.000001272956 -1181.26435258190 -0.000000076613 -1181.26435261170 -0.000000029795 -1181.26435261185 -0.000000000153 -1181.26435261190 -0.000000000050 -1181.26435261187 0.000000000028 -1181.26435261 11 1.176267755159e+03 -5.788379259696e+03 1.920576075811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S 0.74108 1.22729 0.97857 1.00668 1.10010 0.83081 1.79409 1.80768 1.79244 0.21105 0.20894 0.21196 0.65104 0.82469 0.62158 0.41047 0.78490 0.49581 1.13231 0.85941 0.94320 0.91159 1.01704 1.21001 1.22160 0.22981 0.39914 0.49303 1.15942 0.83087 0.81946 0.79775 0.91364 1.15109 0.94083 0.13441 0.40679 0.10462 1.15940 0.83091 0.83369 0.73023 0.89772 1.19791 0.91499 0.04766 0.38974 0.06100 1.16049 0.82957 0.96150 0.73840 0.86784 0.86377 0.96057 0.20153 0.23352 0.17709 1.17432 0.81413 0.73160 0.63004 0.91808 0.93754 0.77739 0.09143 0.19941 0.06634 1.17433 0.81416 0.73290 0.62685 0.82743 0.90831 0.89503 0.04225 0.15807 0.16045 1.17432 0.81418 0.73093 0.63721 0.82982 0.90068 0.90507 0.04860 0.17610 0.17328 1.17432 0.81417 0.73040 0.63836 0.90195 0.92549 0.80748 0.12489 0.19913 0.07003 1.17432 0.81409 0.72733 0.68681 0.79318 0.89812 0.94686 0.04982 0.17106 0.22687 1.17429 0.81399 0.74517 0.38073 0.89137 0.89395 0.82898 -0.06373 -0.23356 0.21446 1.17429 0.81433 0.73506 0.68512 0.82030 0.91254 0.94432 0.10850 0.19764 0.22010 1.17444 0.81373 0.76559 0.41757 0.82681 0.91610 0.78902 0.04216 0.12241 0.17639 1.17437 0.81398 0.74984 0.55873 0.89196 0.94130 0.78604 0.02487 0.25575 0.20938 1.17437 0.81394 0.75454 0.39014 0.89351 0.90381 0.79191 -0.16847 -0.10360 0.17969 1.17439 0.81404 0.73683 0.61521 0.81399 0.90990 0.85250 0.05729 0.04399 0.22933 1.17440 0.81396 0.75340 0.55270 0.91905 0.90972 0.78129 0.15005 0.10433 0.22241 1.17418 0.81431 0.72357 0.72658 0.93931 0.86166 0.93282 0.22582 0.15247 0.23841 1.17467 0.81401 0.79310 0.45981 0.83550 0.80630 0.88145 0.19575 0.22353 0.16106 0.51284 0.24823 0.51098 0.26693 0.51092 0.27248 0.51416 0.26431 0.51417 0.26480 0.50826 0.29087 0.50866 0.29713 0.51430 0.26630 0.51017 0.24536 0.51221 0.26084 0.51271 0.26184 0.50872 0.29686 0.51270 0.26066 0.51341 0.22526 0.51353 0.22428 0.51156 0.27519 0.50602 0.24984 0.50623 0.25464 0.43044 0.16328 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 S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.300815 -0.417130 -0.258884 -0.063260 0.005706 -0.340287 -0.339793 -0.390198 -0.386207 -0.488454 0.354343 -0.612182 -0.044218 -0.406225 0.370170 -0.247472 -0.381311 -0.789130 -0.345193 0.238936 0.222092 0.216606 0.221537 0.221028 0.200871 0.194209 0.219402 0.244471 0.226942 0.225444 0.194417 0.226650 0.261335 0.262182 0.213246 0.244134 0.239132 0.406277 0.00000 3.13146555e+00 5.74136632e-02 -6.42270403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.9594 0.1459 -1.6325 8.1264 -141.3635 -121.5319 -121.9277 -12.5496 12.1552 -1.2823 -13.0892 6.7425 6.3467 -12.5496 12.1552 -1.2823 353.4272 19.6695 18.5969 20.8912 93.5148 -56.3813 60.9953 5.1860 0.9850 -28.9789 -9829.8038 -1404.7989 -660.8644 -497.7419 426.6945 -194.0808 11.7385 -26.2663 10.6700 -1841.3274 -1670.2021 -367.8487 82.3306 35.8468 -83.8460 0 -1181.2643526 5.992E-9 2.515E-5 -9.7314779,5.0128761,4.7186018,-9.3303469,9.0371118,-0.9533457 C01[X(C14H19N3O1S1)] 3.1314656 0.0574137 -0.6422704 @ -0.000019198 -0.000028249 0.000070901 -0.000046536 -0.000023615 -0.000019638 0.000014058 0.000028415 -0.000020851 -0.000005765 0.000061831 0.000015493 -0.000005820 -0.000022779 0.000016407 -0.000021927 -0.000013711 0.000031150 -0.000019431 -0.000013741 0.000008143 0.000044980 -0.000025264 0.000024433 0.000013358 -0.000023927 -0.000046226 -0.000016446 -0.000003141 -0.000002238 -0.000010415 -0.000045983 -0.000019131 -0.000036506 -0.000034752 0.000002311 0.000008318 0.000079755 -0.000009410 0.000021296 -0.000004586 -0.000003294 0.000081087 -0.000026619 0.000050961 -0.000007947 0.000025022 -0.000013099 -0.000018647 -0.000024608 -0.000012084 0.000027721 -0.000030970 0.000060015 0.000024884 0.000046047 -0.000108229 0.000001974 0.000005774 0.000001608 0.000001657 -0.000000964 -0.000007762 0.000000363 -0.000002461 -0.000006092 -0.000005016 -0.000003139 -0.000003369 -0.000005956 0.000007268 0.000000679 -0.000003533 0.000011897 0.000005950 -0.000005471 0.000002701 0.000011548 -0.000005357 -0.000002290 0.000007472 0.000007780 0.000003514 -0.000002021 -0.000001308 0.000000188 -0.000010000 0.000004433 0.000005166 0.000003602 0.000007086 0.000008146 0.000006930 0.000008175 0.000009674 0.000003107 -0.000000558 -0.000000755 -0.000008153 0.000003055 0.000004618 0.000010228 -0.000000137 0.000005986 -0.000024357 -0.000007339 -0.000008449 -0.000005564 -0.000021662 0.000031587 -0.000013891 -0.000005251 0.000002411 0.000004471 258.23429999999985 AuxInfo=1/0/N:18,12,8,9,6,7,17,14,10,19,15,11,16,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.1/rA:38SONNN1CCCCCC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s11;s13;s1s14;s15s16;s15;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000116406 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.23429999999985 0 1 AuxInfo=1/0/N:18,12,8,9,6,7,17,14,10,19,15,11,16,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.1/rA:38SONNN1CCCCCC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s11;s13;s1s14;s15s16;s15;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21082.inp" -scrdir="/scratch/" chk=000116406-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116406 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 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 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| 0.000115 0.000033 0.025259 0.007185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.518344e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1510.2710881108 236 544 236 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.23429999999985 AuxInfo=1/0/N:18,12,8,9,6,7,17,14,10,19,15,11,16,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.1/rA:38SONNN1CCCCCC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s11;s13;s1s14;s15s16;s15;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052269 0.000000 6.556082 2.555328 0.000000 9.134808 4.655948 2.899082 0.000000 2.954450 7.354164 7.907477 10.753033 0.000000 6.696627 3.293079 1.498190 2.475459 8.516600 0.000000 7.851099 3.661255 1.493900 2.478611 8.918932 2.458775 0.000000 8.065695 3.844644 2.486814 1.481457 9.944620 1.535689 2.889450 0.000000 9.041352 4.168716 2.486917 1.480070 10.291974 2.888348 1.536983 2.434324 0.000000 5.385816 2.877268 1.504775 4.318581 6.505997 2.493545 2.493202 3.842883 3.845136 0.000000 4.150851 2.441257 2.502907 5.290262 5.543522 3.119048 3.815422 4.448219 4.960690 1.523105 0.000000 10.469665 5.704441 4.303787 1.476171 12.164581 3.808282 3.810424 2.461722 2.459684 5.762660 6.654848 0.000000 4.668346 1.384562 2.898931 5.426858 6.086285 3.501838 4.233563 4.469472 5.063829 2.549790 1.432129 6.623361 0.000000 2.835119 3.719349 3.759859 6.462515 4.418499 4.126005 5.019328 5.555814 6.244734 2.556053 1.409869 7.850228 2.454075 0.000000 4.161829 2.420062 4.305915 6.702081 5.665967 4.724913 5.656995 5.614343 6.417608 3.870149 2.489624 7.814114 1.427268 2.861662 0.000000 1.863345 4.190728 4.897541 7.541453 3.807387 5.176894 6.239641 6.488845 7.360720 3.839973 2.434320 8.856413 2.806279 1.408999 2.453525 0.000000 2.836008 3.697106 5.120906 7.650571 4.546437 5.430401 6.509214 6.520462 7.439972 4.354413 2.834910 8.847281 2.437013 2.459082 1.412151 1.413079 0.000000 5.390626 2.840589 5.215348 7.262171 6.754384 5.609698 6.467205 6.174589 6.963141 5.084903 3.865499 8.175112 2.539855 4.373797 1.512460 3.854768 2.561455 0.000000 1.755810 6.669626 7.218230 9.998354 1.199516 7.670943 8.349718 9.090092 9.668072 5.874058 4.783628 11.390143 5.332120 3.548225 4.870567 2.791156 3.641442 6.038074 0.000000 5.920782 3.074332 2.122908 3.434218 7.988353 1.104208 3.406256 2.180687 3.878887 2.688626 2.735632 4.630543 2.997545 3.578875 4.009693 4.433245 4.618480 4.921989 7.052573 0.000000 6.850020 4.290725 2.148056 2.748781 8.663397 1.111855 2.739463 2.175164 3.304042 2.774477 3.602701 4.086448 4.310016 4.360255 5.518245 5.529882 6.025164 6.544533 7.824690 1.800654 0.000000 8.022666 4.591934 2.149354 2.761156 9.071234 2.749122 1.112427 3.318478 2.175863 2.774545 4.242652 4.096897 4.946333 5.243833 6.365038 6.571356 7.048967 7.321555 8.513953 3.751515 2.559942 0.000000 8.001815 3.718194 2.120242 3.433349 8.718902 3.408133 1.105380 3.875427 2.177014 2.696693 3.977982 4.626340 4.326384 5.188647 5.719087 6.369735 6.595385 6.479537 8.280112 4.225058 3.747800 1.801667 0.000000 8.395688 4.710704 3.437944 2.115315 10.500406 2.164527 3.880483 1.105394 3.387496 4.648943 5.136374 2.664525 5.197089 6.082689 6.213388 6.949043 7.012679 6.761796 9.571665 2.525626 2.472468 4.118585 4.916474 0.000000 8.125519 3.307338 2.775354 2.165448 9.992611 2.177562 3.327701 1.120776 2.745831 4.143253 4.490871 2.792073 4.151902 5.687931 5.173148 6.449283 6.238405 5.484498 9.140886 2.477523 3.097401 4.028678 4.118658 1.797220 0.000000 9.153365 3.703288 2.778763 2.163350 10.362770 3.331565 2.177039 2.745801 1.121300 4.149178 5.031555 2.787135 4.824725 6.404524 6.086564 7.378839 7.250879 6.410671 9.753218 4.130995 4.020687 3.096542 2.466111 3.754632 2.580918 0.000000 9.966590 5.165385 3.436713 2.114534 11.062259 3.877312 2.165755 3.388090 1.105529 4.650164 5.891297 2.663665 6.066600 7.144256 7.437700 8.316111 8.448180 7.977834 10.504012 4.917116 4.099367 2.467018 2.524658 4.212710 3.756423 1.797979 0.000000 5.832714 3.170656 2.104495 4.808424 6.448131 3.408513 2.560958 4.587250 4.007398 1.108864 2.159924 6.215067 2.989538 3.104983 4.264664 4.314578 4.783058 5.393933 6.004800 3.728495 3.686502 2.884541 2.292830 5.500309 4.814423 4.234216 4.648570 0.000000 5.358454 3.927714 2.169858 4.565606 6.528482 2.704001 2.889515 4.161066 4.282854 1.111204 2.183092 6.040614 3.457779 2.694248 4.662728 4.094435 4.895129 5.984740 5.883152 2.944486 2.522413 2.728292 3.244328 4.802294 4.702048 4.820008 4.981745 1.789227 0.000000 11.252864 6.466349 4.898381 2.120225 12.793806 4.589664 4.087350 3.411406 2.698948 6.304576 7.354888 1.104550 7.407711 8.558744 8.662934 9.643869 9.696213 9.054826 12.079974 5.517105 4.729747 4.231627 4.783579 3.662036 3.805213 3.137466 2.426985 6.622500 6.524608 0.000000 10.699772 5.511447 4.608737 2.177028 12.385169 4.239900 4.238259 2.802740 2.798761 6.112359 6.849348 1.118840 6.581839 8.116415 7.678287 9.008227 8.823162 7.833792 11.613924 4.926548 4.756364 4.762290 4.914478 3.092505 2.669674 2.661546 3.089255 6.520207 6.563573 1.799793 0.000000 10.693850 6.314490 4.896995 2.119478 12.589665 4.082282 4.592555 2.697700 3.409124 6.302671 7.108877 1.104433 7.119293 8.201819 8.240970 9.171593 9.195633 8.621746 11.745097 4.782697 4.222884 4.745043 5.514898 2.424610 3.138030 3.799074 3.662053 6.892138 6.466375 1.786521 1.799565 0.000000 2.957563 4.613808 4.109185 6.712958 4.351573 4.408698 5.201368 5.923887 6.531390 2.775157 2.177988 8.147612 3.452051 1.095814 3.957416 2.178432 3.450200 5.469602 3.545642 3.996888 4.367906 5.194866 5.400762 6.392574 6.242061 6.858209 7.343440 3.281848 2.472874 8.782301 8.547902 8.459837 0.000000 2.949338 4.586648 6.187948 8.646870 4.572419 6.442092 7.581120 7.465439 8.464498 5.448902 3.929890 9.792620 3.433414 3.445974 2.172150 2.176984 1.095115 2.778316 3.701339 5.572771 7.047254 8.140108 7.650865 7.901475 7.115033 8.218838 9.484393 5.848000 5.970838 10.673737 9.711967 10.109719 4.346860 0.000000 5.325297 3.930468 6.236936 8.295728 6.672792 6.553193 7.528343 7.146746 8.049408 5.997845 4.661033 9.193825 3.464115 4.900631 2.172828 4.082884 2.673880 1.103008 5.963635 5.774418 7.443331 8.347697 7.543467 7.653630 6.462274 7.506160 9.072511 6.318474 6.827520 10.101079 8.842087 9.586825 5.976251 2.431119 0.000000 6.070020 2.840241 5.348980 7.400081 7.017990 5.984062 6.429261 6.481610 6.899177 5.252855 4.208487 8.281858 2.857782 4.869942 2.167813 4.486735 3.280031 1.105609 6.458736 5.465495 6.956037 7.357453 6.270596 7.196077 5.741726 6.238935 7.839044 5.348487 6.249892 9.081357 7.874419 8.849492 5.944943 3.531611 1.793849 0.000000 6.075424 2.769703 5.101671 6.762251 7.709733 5.291521 6.339370 5.617058 6.611896 5.270214 4.196152 7.534750 2.828932 4.869586 2.167944 4.504521 3.306522 1.105366 6.915484 4.595848 6.291792 7.230462 6.481167 6.122645 4.817113 6.010636 7.651279 5.701779 6.170317 8.466760 7.117807 7.918672 5.945701 3.576122 1.797012 1.766111 0.000000 6.421408 1.076444 1.546697 3.693598 7.736249 2.457232 2.605776 3.036893 3.163784 2.253250 2.407239 4.847286 1.965044 3.806245 3.276082 4.594651 4.394530 3.888115 7.054634 2.559452 3.429060 3.543658 2.797386 4.005715 2.707108 2.860345 4.171698 2.610318 3.267518 5.552868 4.793774 5.498180 4.510607 5.377645 4.964701 3.909378 3.747162 0.000000 C14H19N3OS 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 0 258.23429999999985 AuxInfo=1/0/N:18,12,8,9,6,7,17,14,10,19,15,11,16,13,5,4,3,2,1/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.3,12.3,13.3,14.3,15.1/rA:38SONNN1CCCCCC3CC3C3C3C3C3CC2HHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s4s6;s4s7;s3;s10;s4;s2s11;s11;s13;s1s14;s15s16;s15;s1s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s17;s18;s18;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556636 0.1433295 0.1332388 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= 12246 NPrTT= 61181 LenC2= 10566 LenP2D= 33603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1180.92186126351 -1180.77469810647 0.147163157041 -1181.07678515293 -0.302087046460 -1181.18393125059 -0.107146097662 -1181.25561750034 -0.071686249751 -1181.26336664570 -0.007749145353 -1181.26424554877 -0.000878903078 -1181.26432644244 -0.000080893663 -1181.26435671661 -0.000030274171 -1181.26435688846 -0.000000171851 -1181.26435473506 0.000002153399 -1181.26435735566 -0.000002620599 -1181.26435733560 0.000000020063 -1181.26435741712 -0.000000081520 -1181.26435741996 -0.000000002846 -1181.26435742031 -0.000000000343 -1181.26435742030 0.000000000005 -1181.26435742031 -0.000000000008 -1181.26435742 18 1.176267698708e+03 -5.788379187642e+03 1.920576043403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729728. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.79D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.80D+02 5.23D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.31D+00 1.40D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.68D-04 4.20D-03. 72 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.39D-07 3.40D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.37D-11 4.43D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.17D-15 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.46D-15 Solved reduced A of dimension 539 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.608 -14.268 176.864 2.700 4.625 144.184 403.473 -37.425 334.633 12.705 4.200 276.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3119.400S Tue Oct 3 21:20:14 2017 -88.13305 -18.75912 -14.04273 -14.01261 -14.00727 -9.96618 -9.95545 -9.95275 -9.94782 -9.94499 -9.94369 -9.93972 -9.93766 -9.92567 -9.92467 -9.92204 -9.91947 -9.91743 -9.88844 -7.73340 -5.75745 -5.75127 -5.74196 -0.94752 -0.88771 -0.84690 -0.83053 -0.79475 -0.74143 -0.72546 -0.71547 -0.68705 -0.66312 -0.62694 -0.62286 -0.60436 -0.58191 -0.54817 -0.53576 -0.52174 -0.48484 -0.46801 -0.46046 -0.44666 -0.43995 -0.43504 -0.43251 -0.41793 -0.40430 -0.39004 -0.38849 -0.38500 -0.37477 -0.37365 -0.37253 -0.35174 -0.35107 -0.34264 -0.33704 -0.33236 -0.32715 -0.32388 -0.32088 -0.31628 -0.31393 -0.30636 -0.29787 -0.28769 -0.28142 -0.22945 -0.22712 -0.21759 -0.19391 -0.18179 -0.04915 -0.04738 -0.04404 -0.00090 0.00638 0.03853 0.04967 0.05663 0.06791 0.08283 0.08626 0.09154 0.09301 0.10227 0.10504 0.11374 0.11550 0.12069 0.12698 0.12976 0.13778 0.14804 0.14864 0.15235 0.15980 0.16444 0.17036 0.17442 0.17643 0.17990 0.18176 0.18783 0.19214 0.19882 0.20500 0.21363 0.22250 0.23121 0.23652 0.23846 0.24704 0.25166 0.25560 0.26143 0.27230 0.27496 0.28681 0.29425 0.30786 0.31215 0.31878 0.32188 0.32291 0.33133 0.33800 0.34401 0.35335 0.36072 0.36182 0.36776 0.37493 0.38507 0.38995 0.39551 0.39770 0.40924 0.41360 0.43113 0.43898 0.44277 0.45436 0.46905 0.47232 0.47472 0.48602 0.50154 0.50659 0.52221 0.52956 0.55322 0.55971 0.56865 0.58202 0.59645 0.61081 0.62305 0.62602 0.64717 0.65576 0.67271 0.70163 0.70707 0.73025 0.75082 0.77639 0.78254 0.79810 0.80992 0.81892 0.85133 0.85500 0.87119 0.88595 0.89361 0.90770 0.91791 0.92274 0.95692 0.97092 0.98066 0.99402 0.99654 1.02188 1.03319 1.03707 1.04864 1.07335 1.08175 1.08461 1.10999 1.12078 1.13474 1.13977 1.14832 1.17455 1.18143 1.20684 1.21293 1.23280 1.27756 1.29569 1.30400 1.32379 1.37762 1.40189 1.48868 1.50209 1.56809 1.79020 5.11205 5.13811 5.17126 7.42498 22.30663 22.44024 22.47985 22.53173 22.55381 22.56025 22.57873 22.60855 22.63305 22.64149 22.64957 22.67424 22.70830 22.79053 31.47879 31.51112 31.51243 41.58400 191.67722 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 S O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.300805 -0.417157 -0.258925 -0.063262 0.005709 -0.340294 -0.339747 -0.390133 -0.386240 -0.488448 0.354225 -0.612211 -0.044083 -0.406229 0.370165 -0.247466 -0.381281 -0.789113 -0.345196 0.238927 0.222098 0.216602 0.221534 0.221015 0.200862 0.194210 0.219407 0.244471 0.226945 0.225452 0.194416 0.226651 0.261323 0.262168 0.213244 0.244124 0.239129 0.406301 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 S O N N N C C C C C C C C C C C C C C 0.300805 -0.010855 -0.258925 -0.063262 0.005709 0.120731 0.098390 0.031744 0.027377 -0.017033 0.354225 0.034308 -0.044083 -0.144906 0.370165 -0.247466 -0.119113 -0.092615 -0.345196 0.00000 -3.12612145e+00 -2.79560591e-02 6.69482196e-01 2.63608474e+02 -1.42681230e+01 1.76864192e+02 2.70009745e+00 4.62472986e+00 1.44184094e+02 -4.7128 -3.4501 -0.0021 -0.0018 -0.0009 6.5474 17.2533 30.2608 49.1377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2430 30.2190 49.1000 62.6461 70.9928 85.6064 120.7075 149.6211 169.2694 177.8950 219.3400 223.8794 230.6127 245.9928 263.7828 286.7911 322.3008 331.1241 340.4233 356.1253 367.0236 374.6721 436.2260 451.0671 453.9813 480.7149 494.2321 502.5898 540.7160 571.6384 609.9197 614.3986 643.8904 713.9212 745.8786 751.5547 794.4423 847.2991 851.0519 882.8947 892.4644 912.4935 960.8201 984.6451 999.1043 1018.8628 1025.5294 1046.3049 1047.1217 1072.8165 1086.3197 1097.4067 1105.5977 1122.2575 1134.3000 1150.4275 1181.2478 1193.8384 1216.5833 1227.0437 1230.2735 1259.9839 1278.3699 1285.1974 1296.1196 1310.0866 1325.1213 1345.9513 1358.5965 1366.4875 1372.6402 1381.0130 1399.8363 1415.0839 1433.1537 1441.7070 1451.6801 1452.4024 1457.4699 1460.7812 1463.1664 1464.3492 1476.6275 1478.6175 1481.8585 1517.1288 1593.4314 1616.9240 2098.7974 2238.6262 2846.8306 2854.6242 2873.5022 2939.6657 2946.7882 2952.3235 2984.3040 3006.3307 3024.8214 3036.4897 3040.9099 3047.4332 3061.2646 3062.2328 3081.9733 3094.9975 3136.3386 3147.6832 10.4762 5.0897 3.8633 3.5702 4.5722 1.0754 4.0421 4.6649 5.3248 7.2109 1.2173 2.8395 2.7036 3.2196 2.1686 2.0198 3.3582 6.5782 6.0560 2.5531 2.2983 12.5561 3.4316 7.0801 3.6981 3.2029 3.5331 3.4524 4.4111 4.5793 2.7583 8.1216 4.4083 5.1598 4.2075 3.9047 3.0030 1.6950 4.7048 1.4355 1.3556 2.1135 2.6068 1.8575 2.3895 2.3852 2.4232 1.5328 1.5898 1.6381 1.6608 2.0386 2.0456 2.6206 1.7685 2.3510 1.1872 1.4139 1.4519 3.2559 1.3608 1.5922 2.2539 1.5062 1.5884 1.3180 1.4415 1.2970 2.3133 1.5408 1.8702 1.4711 1.3021 3.0003 1.1792 2.0803 1.0582 1.1945 1.0783 1.0989 1.1075 1.1111 1.1111 1.2338 1.0533 1.7130 5.8934 2.7999 12.7518 1.0724 1.0711 1.0678 1.0582 1.0640 1.0631 1.0649 1.0365 1.1004 1.0742 1.0880 1.0904 1.0954 1.0955 1.0966 1.1011 1.1004 1.0926 1.0926 0.0018 0.0027 0.0055 0.0083 0.0136 0.0046 0.0347 0.0615 0.0899 0.1345 0.0345 0.0839 0.0847 0.1148 0.0889 0.0979 0.2055 0.4250 0.4135 0.1908 0.1824 1.0385 0.3847 0.8487 0.4491 0.4361 0.5085 0.5138 0.7599 0.8816 0.6046 1.8063 1.0768 1.5495 1.3792 1.2994 1.1167 0.7170 2.0077 0.6593 0.6362 1.0369 1.4179 1.0610 1.4054 1.4588 1.5015 0.9887 1.0270 1.1108 1.1547 1.4465 1.4732 1.9446 1.3406 1.8333 0.9760 1.1873 1.2661 2.8883 1.2136 1.4893 2.1701 1.4658 1.5721 1.3328 1.4913 1.3843 2.5157 1.6951 2.0761 1.6531 1.5033 3.5398 1.4270 2.5476 1.3139 1.4846 1.3496 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