Gaussian 09 GINC-KIMIK2027 CBGUSER 000280462 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.2465999999998 0 1 AuxInfo=1/0/N:20,16,17,18,19,21,22,14,12,24,13,10,15,11,23,9,7,8,4,5,6,2,3,1/E:(4,5)(6,7)(20,21)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1,23.1/rA:40SO1O1O1O1O1NNC3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s5s6;s7;s9;s7;s9;s12;s10;s13s14;s10;s1;s11;s11;s13;s18;s19;s8s21s22;s4s15;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23728.inp" -scrdir="/scratch/" chk=000280462.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 000280462 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 32 16 16 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 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 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 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 R41 1 1 1 1 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 24 2 3 7 17 24 8 8 9 11 23 10 12 14 16 18 19 13 25 15 20 15 26 24 27 28 29 30 31 32 21 33 22 34 35 36 37 23 38 23 39 40 1.4385 1.4394 1.7613 1.7359 1.2129 1.2226 1.2218 1.4525 1.4207 1.4664 1.4142 1.402 1.3999 1.4909 1.4182 1.4138 1.4016 1.0987 1.4093 1.4921 1.4024 1.0977 1.4905 1.0987 1.1034 1.0988 1.1039 1.1033 1.1026 1.3869 1.0906 1.3874 1.1004 1.1017 1.1008 1.0995 1.4069 1.0967 1.4075 1.0973 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 1 1 9 5 5 6 7 7 10 9 9 14 7 7 18 9 9 13 12 12 15 10 10 15 13 13 14 10 10 10 27 27 28 1 1 1 30 30 31 11 11 21 11 11 22 13 13 13 35 35 36 18 18 23 19 19 23 8 8 21 4 4 15 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 7 17 7 17 17 9 11 11 6 23 23 10 12 12 14 16 16 18 19 19 13 25 25 15 20 20 15 26 26 14 24 24 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 23 38 38 23 39 39 21 22 22 15 40 40 120.1443 106.2318 109.954 107.295 109.7549 101.7809 115.0861 125.1787 118.1451 124.3813 117.7421 117.8763 120.2582 118.7374 120.9573 117.7105 122.1261 120.1562 120.1794 120.322 119.4919 120.6974 119.7142 119.5857 118.8282 119.2845 121.8872 121.7932 120.01 118.1967 120.0117 122.1696 117.8181 112.6271 110.7094 112.5733 106.9028 107.1886 106.4723 112.5413 113.6694 114.5677 105.2053 104.5864 105.3548 120.2514 120.4753 119.2668 120.0757 121.3683 118.556 112.5632 111.6276 112.1176 106.1496 106.268 107.7328 119.7831 120.7935 119.423 120.0236 120.5401 119.4359 119.7436 119.884 120.3722 122.2069 121.2869 116.506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 17 17 2 2 2 3 3 3 7 7 7 1 1 11 11 1 1 9 9 5 5 6 6 7 7 12 12 7 7 10 10 9 9 16 16 9 9 9 14 14 14 7 7 19 19 7 7 18 18 9 9 25 25 12 12 20 20 12 12 12 15 15 15 10 10 26 26 13 13 14 14 11 11 33 33 11 11 34 34 18 18 38 38 19 19 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 9 9 9 9 11 11 11 11 23 23 23 23 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 15 15 15 15 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 9 11 9 11 9 11 30 31 32 30 31 32 30 31 32 10 12 10 12 18 19 18 19 21 22 21 22 14 16 14 16 13 25 13 25 15 26 15 26 27 28 29 27 28 29 21 33 21 33 22 34 22 34 15 20 15 20 14 24 14 24 35 36 37 35 36 37 13 24 13 24 4 40 4 40 23 38 23 38 23 39 23 39 8 22 8 22 8 21 8 21 -68.5512 96.7314 161.7729 -32.9445 46.5235 -148.1939 -91.732 27.7395 148.9566 42.5385 162.01 -76.7729 155.9656 -84.563 36.6541 -121.0375 56.4911 72.5834 -109.8879 -153.1794 27.7664 11.6946 -167.3596 -0.3063 179.8602 179.8728 0.0393 177.0178 -3.9619 -0.4553 178.5651 -177.1234 3.4775 0.3873 -179.0118 0.1846 -179.7323 -178.8559 1.2272 162.3575 -78.0167 41.0254 -18.6455 100.9802 -139.9776 -178.7941 2.1377 0.2679 -178.8003 178.9094 -0.987 -0.1513 179.9523 -0.0347 -179.9689 179.3652 -0.5691 -0.2339 -179.9342 179.6985 -0.0018 -3.0685 116.1903 -122.825 176.9994 -63.7419 57.2428 0.158 179.8712 -179.9236 -0.2105 -172.8434 7.3439 7.4501 -172.3626 0.0147 -179.7583 179.0941 -0.6789 -0.2456 179.9948 179.6537 -0.1058 179.7518 -0.4155 -0.472 179.3607 -179.6348 0.5328 0.1275 -179.705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13874 LenP2D= 43319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.44D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00180 0.00511 0.00673 0.00804 0.00838 0.00899 0.01259 0.01532 0.01615 0.01659 0.01697 0.01859 0.01934 0.02004 0.02022 0.02035 0.02042 0.02070 0.02088 0.02100 0.02130 0.02150 0.02162 0.02290 0.02393 0.03523 0.05033 0.06569 0.06965 0.07111 0.07209 0.07283 0.07338 0.07390 0.07551 0.09854 0.09995 0.11528 0.13805 0.14929 0.15677 0.15943 0.15978 0.15998 0.16001 0.16002 0.16006 0.16008 0.16017 0.16029 0.16037 0.16089 0.16238 0.16248 0.16468 0.20152 0.21896 0.22068 0.22527 0.23119 0.23768 0.23927 0.24199 0.24803 0.24918 0.24992 0.25003 0.25056 0.25229 0.25731 0.26386 0.27237 0.29334 0.32995 0.33225 0.33284 0.33316 0.33386 0.33394 0.33442 0.33511 0.33569 0.33598 0.33716 0.33821 0.33875 0.33953 0.33986 0.34033 0.34055 0.34249 0.34778 0.35947 0.36849 0.40006 0.41109 0.41535 0.41987 0.43556 0.43902 0.44453 0.44958 0.45320 0.45654 0.45876 0.46908 0.48601 0.61954 0.68577 0.88711 0.94411 0.98136 1.00609 RFO step: Lambda=-7.65787619D-08. 1 2 3 0.00178967 0.00000224 0.00000000 0.00000170 0.00000009 0.00000009 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 R41 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 3.09821 3.09368 4.31125 3.60362 2.38559 2.44537 2.44364 2.69317 2.65738 2.79055 2.71544 2.69315 2.65768 2.86136 2.71372 2.71107 2.66595 2.06846 2.70465 2.87265 2.68740 2.07172 2.81159 2.08385 2.09089 2.08569 2.07691 2.07527 2.07414 2.64768 2.06545 2.64634 2.06284 2.08239 2.08928 2.08874 2.67305 2.06577 2.67415 2.06486 2.10631 2.09256 1.94458 1.86684 1.92552 1.88331 1.70889 1.80866 1.89480 2.11830 2.16448 2.05885 2.05986 2.04859 2.12872 2.10342 2.04522 2.11727 2.11978 2.14353 2.06324 2.07261 2.12848 2.07217 2.08186 2.05015 2.08776 2.14522 2.13607 2.10041 2.04670 2.10274 2.11900 2.06139 1.93787 1.93614 1.94702 1.88128 1.90764 1.85074 1.84753 1.85443 1.85244 1.96136 1.96889 1.96744 2.10505 2.08913 2.08815 2.10561 2.08367 2.09390 1.92707 1.95744 1.95061 1.87932 1.87154 1.87405 2.07956 2.12223 2.08140 2.07996 2.11974 2.08344 2.07836 2.08150 2.12322 2.16058 2.09347 2.02913 -0.44385 1.82988 -2.81298 -0.53924 1.50692 -2.50253 -1.10378 0.98489 3.08305 1.16954 -3.02497 -0.92682 -3.11664 -1.02796 1.07019 -1.95551 1.11112 2.19652 -1.02003 -2.24171 0.99477 -0.15208 3.08440 0.01649 -3.14010 -3.12517 0.00142 3.09178 -0.09522 0.02400 3.12018 -3.07253 0.02898 -0.00820 3.09330 -0.02152 3.12220 -3.11763 0.02608 2.90312 -1.28853 0.77063 -0.28583 1.80572 -2.41831 -3.04159 0.05538 0.00462 3.10159 3.06759 -0.07540 0.01695 -3.12604 -0.01078 3.11928 -3.11206 0.01799 0.01351 -3.13994 -3.11614 0.01360 -0.00116 2.09478 -2.08278 3.12824 -1.05901 1.04662 0.00290 -3.12722 -3.14075 0.01231 -3.14103 -0.00011 -0.01102 3.12990 -0.02342 3.12189 -3.12041 0.02490 -0.01899 3.13415 3.12401 -0.00604 -3.13534 0.02162 0.00262 -3.12360 -3.12656 -0.00037 0.00373 3.12993 -0.00006 -0.00001 0.00007 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 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 0.00000 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 -0.00006 -0.00004 0.00058 -0.00012 0.00001 -0.00003 -0.00004 -0.00001 0.00006 0.00012 0.00005 -0.00005 0.00000 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00022 0.00001 0.00027 -0.00007 -0.00066 0.00029 -0.00004 -0.00015 0.00003 -0.00001 -0.00001 -0.00007 0.00005 0.00003 0.00000 -0.00002 0.00001 -0.00008 0.00001 0.00009 -0.00005 0.00006 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 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0.00010 -0.00003 -0.00006 -0.00009 -0.00004 -0.00020 -0.00016 0.00300 0.00318 0.00315 0.00313 0.00331 0.00328 0.00008 0.00003 -0.00001 -0.00007 -0.00007 -0.00018 0.00002 -0.00009 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00002 -0.00004 -0.00002 -0.00009 -0.00009 -0.00010 -0.00004 -0.00004 -0.00005 0.00005 0.00003 0.00001 -0.00001 0.00016 0.00012 0.00018 0.00014 0.00000 0.00001 0.00006 0.00007 -0.00002 0.00001 0.00009 0.00012 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00002 3.09815 3.09370 4.31336 3.60349 2.38562 2.44535 2.44360 2.69301 2.65740 2.79068 2.71550 2.69315 2.65764 2.86133 2.71371 2.71109 2.66597 2.06843 2.70463 2.87265 2.68744 2.07171 2.81156 2.08383 2.09087 2.08573 2.07694 2.07528 2.07413 2.64771 2.06544 2.64635 2.06285 2.08238 2.08928 2.08874 2.67302 2.06577 2.67415 2.06485 2.10628 2.09248 1.94462 1.86693 1.92608 1.88314 1.70832 1.80866 1.89474 2.11830 2.16449 2.05884 2.05986 2.04845 2.12886 2.10341 2.04524 2.11715 2.11987 2.14349 2.06320 2.07268 2.12845 2.07218 2.08187 2.05018 2.08774 2.14521 2.13605 2.10044 2.04669 2.10273 2.11900 2.06139 1.93786 1.93620 1.94701 1.88139 1.90753 1.85069 1.84763 1.85452 1.85242 1.96129 1.96878 1.96749 2.10501 2.08916 2.08815 2.10557 2.08368 2.09394 1.92707 1.95742 1.95061 1.87932 1.87154 1.87405 2.07952 2.12224 2.08141 2.07993 2.11975 2.08345 2.07833 2.08146 2.12330 2.16055 2.09345 2.02919 -0.44620 1.82749 -2.81577 -0.54208 1.50441 -2.50509 -1.10372 0.98495 3.08319 1.16944 -3.02507 -0.92683 -3.11642 -1.02774 1.07049 -1.95521 1.11128 2.19691 -1.01979 -2.24258 0.99399 -0.15301 3.08356 0.01694 -3.13967 -3.12468 0.00191 3.09171 -0.09516 0.02407 3.12038 -3.07239 0.02908 -0.00823 3.09324 -0.02160 3.12216 -3.11784 0.02593 2.90612 -1.28534 0.77379 -0.28270 1.80903 -2.41503 -3.04151 0.05540 0.00461 3.10153 3.06753 -0.07558 0.01698 -3.12613 -0.01079 3.11931 -3.11205 0.01806 0.01351 -3.13992 -3.11618 0.01358 -0.00125 2.09469 -2.08288 3.12820 -1.05905 1.04657 0.00295 -3.12719 -3.14075 0.01230 -3.14087 0.00001 -0.01085 3.13003 -0.02342 3.12191 -3.12036 0.02497 -0.01901 3.13415 3.12410 -0.00592 -3.13535 0.02162 0.00259 -3.12362 -3.12654 -0.00035 0.00373 3.12991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.009047 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.488454e-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 R40 R41 1 1 1 1 4 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 24 2 3 7 17 24 8 8 9 11 23 10 12 14 16 18 19 13 25 15 20 15 26 24 27 28 29 30 31 32 21 33 22 34 35 36 37 23 38 23 39 40 1.6395 1.6371 2.2814 1.907 1.2624 1.294 1.2931 1.4252 1.4062 1.4767 1.4369 1.4252 1.4064 1.5142 1.436 1.4346 1.4108 1.0946 1.4312 1.5201 1.4221 1.0963 1.4878 1.1027 1.1065 1.1037 1.0991 1.0982 1.0976 1.4011 1.093 1.4004 1.0916 1.102 1.1056 1.1053 1.4145 1.0932 1.4151 1.0927 1.1146 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 1 1 9 5 5 6 7 7 10 9 9 14 7 7 18 9 9 13 12 12 15 10 10 15 13 13 14 10 10 10 27 27 28 1 1 1 30 30 31 11 11 21 11 11 22 13 13 13 35 35 36 18 18 23 19 19 23 8 8 21 4 4 15 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 7 17 7 17 17 9 11 11 6 23 23 10 12 12 14 16 16 18 19 19 13 25 25 15 20 20 15 26 26 14 24 24 27 28 29 28 29 29 30 31 32 31 32 32 21 33 33 22 34 34 35 36 37 36 37 37 23 38 38 23 39 39 21 22 22 15 40 40 119.8946 111.4162 106.9621 110.3242 107.9056 97.9122 103.6287 108.5638 121.3698 124.0155 117.9633 118.0213 117.3753 121.9669 120.517 117.1824 121.3107 121.4543 122.8152 118.2148 118.7521 121.9528 118.7264 119.2815 117.4647 119.6198 122.912 122.388 120.3445 117.2674 120.478 121.4096 118.1091 111.0316 110.9324 111.556 107.7893 109.2995 106.0398 105.8557 106.2512 106.1372 112.3779 112.8089 112.7262 120.6105 119.6982 119.6423 120.6425 119.3856 119.9718 110.413 112.1529 111.7615 107.677 107.2312 107.3752 119.1497 121.5947 119.2552 119.1728 121.4519 119.3721 119.0815 119.2611 121.6517 123.7921 119.9471 116.2609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 17 17 2 2 2 3 3 3 7 7 7 1 1 11 11 1 1 9 9 5 5 6 6 7 7 12 12 7 7 10 10 9 9 16 16 9 9 9 14 14 14 7 7 19 19 7 7 18 18 9 9 25 25 12 12 20 20 12 12 12 15 15 15 10 10 26 26 13 13 14 14 11 11 33 33 11 11 34 34 18 18 38 38 19 19 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 7 7 7 7 7 7 17 17 17 17 17 17 17 17 17 9 9 9 9 11 11 11 11 23 23 23 23 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 20 20 20 20 20 20 15 15 15 15 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 9 11 9 11 9 11 30 31 32 30 31 32 30 31 32 10 12 10 12 18 19 18 19 21 22 21 22 14 16 14 16 13 25 13 25 15 26 15 26 27 28 29 27 28 29 21 33 21 33 22 34 22 34 15 20 15 20 14 24 14 24 35 36 37 35 36 37 13 24 13 24 4 40 4 40 23 38 23 38 23 39 23 39 8 22 8 22 8 21 8 -25.431 104.8446 -161.172 -30.8964 86.34 -143.3843 -63.2418 56.4303 176.6458 67.0098 -173.3182 -53.1027 -178.5701 -58.898 61.3174 -112.0427 63.6627 125.8513 -58.4433 -128.4406 56.9963 -8.7138 176.7231 0.9447 -179.9146 -179.0592 0.0816 177.1458 -5.4557 1.3749 178.7733 -176.0427 1.6602 -0.4699 177.233 -1.2328 178.889 -178.6273 1.4945 166.3363 -73.8272 44.154 -16.3767 103.4599 -138.5589 -174.2704 3.173 0.2649 177.7083 175.7602 -4.32 0.9714 -179.1088 -0.6175 178.7215 -178.308 1.031 0.7741 -179.9052 -178.5414 0.7792 -0.0667 120.0219 -119.3346 179.2347 -60.6767 59.9668 0.1664 -179.1763 -179.952 0.7054 -179.9679 -0.0064 -0.6316 179.3298 -1.3418 178.8714 -178.7866 1.4266 -1.088 179.5734 178.9927 -0.346 -179.6417 1.2389 0.1502 -178.9692 -179.1389 -0.0211 0.2136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 332.2465999999998 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0.000000 3.346287 4.634140 3.004889 8.812788 4.803860 4.177173 2.437877 3.775509 3.760163 4.772069 1.434639 4.473743 5.864208 6.064756 6.536474 4.832459 4.506115 2.470301 0.000000 5.449892 4.426966 6.758399 4.294183 8.714576 9.704268 5.024178 8.635159 3.861156 4.421264 5.532561 2.533957 1.520141 3.889651 2.592987 5.935275 6.460546 5.213108 6.845441 0.000000 5.299568 5.982645 5.346445 8.592754 2.772642 3.651801 3.763488 2.492395 4.332313 5.361450 2.464608 4.506775 5.614395 6.283767 6.409914 5.812204 6.730388 1.401090 2.840043 6.289735 0.000000 4.619667 5.789377 4.014226 9.875367 3.654308 2.777446 3.725461 2.495186 4.930174 5.960628 2.463169 5.484038 6.842807 7.201136 7.595491 6.017774 5.869546 2.839743 1.400384 7.688439 2.470656 0.000000 5.442848 6.363912 5.074877 9.765862 2.376387 2.376339 4.224377 1.476696 5.143951 6.191509 2.821469 5.482827 6.723849 7.280793 7.528177 6.422446 6.838001 2.427883 2.428065 7.435233 1.414517 1.415098 0.000000 6.603875 5.946851 8.172196 1.262401 10.317148 11.276863 5.735236 10.200191 4.312488 3.810945 6.629583 3.810814 2.545899 2.495960 1.487831 5.040102 6.839958 6.474193 8.016443 3.032648 7.713895 9.046452 8.901666 0.000000 3.195533 2.727074 4.271304 5.828803 6.709742 7.283103 2.717393 6.349859 2.174553 3.466224 2.998893 1.094583 2.167694 3.897347 3.426423 4.745453 4.657148 2.987325 4.192816 2.722337 4.144303 5.072136 5.037547 4.705985 0.000000 5.861332 5.849253 7.384650 2.496242 9.850065 10.469124 4.615547 9.528726 3.434282 2.176616 5.693492 3.898784 3.449522 1.096305 2.157042 2.772127 5.601737 5.872564 6.929215 4.748118 7.174120 8.067313 8.160584 2.647057 4.992955 0.000000 5.290957 5.927399 6.552665 4.923605 9.431552 9.591126 3.943970 8.870355 3.475648 2.169599 5.045590 4.648329 4.923578 2.668125 4.084710 1.102725 4.590799 5.639805 5.917034 6.422846 6.861281 7.101109 7.500623 5.003659 5.602538 2.445101 0.000000 5.004993 5.893510 6.013718 5.768196 7.775353 7.969868 3.093211 7.236407 2.987287 2.171182 3.805148 4.293595 4.907907 3.173602 4.429364 1.106453 4.809478 4.265805 4.630854 6.403156 5.335352 5.644749 5.933969 5.592502 5.087520 3.371700 1.784874 0.000000 3.841688 4.841354 4.902786 6.092980 8.436944 8.276942 2.643991 7.694637 2.803998 2.176895 3.765067 4.184486 4.938153 3.373544 4.591184 1.103701 3.184011 4.713580 4.388870 6.425271 5.902187 5.655078 6.291895 5.837553 4.894385 3.688584 1.799628 1.765570 0.000000 2.447371 3.048958 3.099215 8.076046 9.970321 9.299684 4.166225 9.001118 4.625379 4.987456 5.195770 5.217376 6.054648 5.846223 6.332352 5.068320 1.099056 6.490361 5.301350 7.003067 7.599516 6.606884 7.633791 7.500299 5.322347 6.445885 5.546045 5.890500 4.229459 0.000000 2.452465 2.998719 3.766461 6.411384 9.523138 9.189589 3.185733 8.687950 3.264660 3.289920 4.499818 4.051666 4.749116 4.098845 4.757807 3.403653 1.098184 5.653903 5.016141 5.924923 6.925654 6.413689 7.234160 5.930400 4.495026 4.638222 3.816453 4.346379 2.741944 1.825637 0.000000 2.450437 3.756297 2.989863 7.963663 8.950365 8.222091 3.211210 7.945177 3.987524 4.217366 4.186011 5.000566 6.017807 5.367766 6.163980 3.878103 1.097588 5.566412 4.172715 7.223071 6.620488 5.500720 6.579375 7.470401 5.233468 5.918969 4.471260 4.505812 2.862432 1.829726 1.828122 0.000000 4.569756 4.922055 5.274383 6.442099 4.826304 5.769945 2.750080 4.651672 2.614450 3.571450 2.193640 2.624908 3.560659 4.258295 4.271571 4.396901 5.842110 1.092987 3.462078 4.396025 2.161586 3.932428 3.419865 5.553759 2.619948 5.184978 5.361112 4.128176 4.755311 6.773798 5.720476 5.960123 0.000000 3.002204 4.505769 2.420202 9.125044 5.772531 4.835071 2.652060 4.655804 4.073207 4.965668 2.187850 4.915680 6.303771 6.317090 6.895699 4.846687 3.867846 3.459132 1.091609 7.344924 3.931536 2.163343 3.421006 8.382513 4.694446 7.128221 5.872453 4.783417 4.176246 4.581806 4.542150 3.391430 4.364986 0.000000 5.180218 4.099956 6.301901 5.377278 8.163819 9.115589 4.958619 8.079780 4.033405 4.898865 5.268075 2.608941 2.166481 4.643090 3.490806 6.384308 6.457791 4.918321 6.477431 1.101951 5.873309 7.217668 6.942628 4.115010 2.329475 5.599809 7.009654 6.803046 6.747022 6.944772 6.097498 7.221946 4.234874 7.010318 0.000000 6.423462 5.492474 7.697358 4.231302 8.813340 10.033948 5.732919 8.889267 4.531107 4.965005 6.115821 3.278538 2.191044 4.285209 2.942235 6.452664 7.441391 5.566645 7.472363 1.105600 6.527245 8.205759 7.781021 3.035952 3.501210 5.027114 6.891640 6.799574 7.073154 8.041003 6.872428 8.144839 4.629124 8.074127 1.782284 0.000000 5.789778 4.561156 7.158023 4.224133 9.754555 10.652949 5.688844 9.625202 4.512004 4.934848 6.351180 3.270098 2.185959 4.262659 2.931530 6.427368 6.621617 6.186598 7.620177 1.105313 7.307044 8.545463 8.395684 3.031803 3.483156 5.005641 6.797367 7.032987 6.871452 7.030552 6.024565 7.488877 5.419121 8.009390 1.776972 1.781554 0.000000 6.254922 6.779512 6.367482 8.791626 2.424102 3.971640 4.669917 2.687684 5.013302 5.971666 3.465958 5.007701 5.930756 6.726570 6.726515 6.506823 7.712722 2.182406 3.932618 6.448206 1.093159 3.449821 2.169609 7.910146 4.652357 7.586003 7.504115 5.969854 6.733242 8.588608 7.834098 7.647700 2.514556 5.024059 6.034089 6.508146 7.516958 0.000000 5.220951 6.474458 4.316639 10.900697 3.978373 2.433955 4.614846 2.693873 5.901834 6.896009 3.463059 6.494237 7.872971 8.181477 8.622605 6.827392 6.358460 3.931983 2.179871 8.707896 3.450143 1.092675 2.171000 10.085671 6.050489 9.023557 7.886575 6.451216 6.350763 6.999089 7.026085 5.887302 5.024621 2.515905 8.199259 9.256969 9.533325 4.334040 0.000000 7.046375 6.176408 8.574587 2.059331 10.561481 11.629695 6.344438 10.520566 4.935459 4.689797 7.136788 4.136196 2.735908 3.479661 2.218895 6.020657 7.467354 6.872368 8.532773 2.610022 8.045447 9.499861 9.273030 1.114610 4.847071 3.751591 6.066843 6.555181 6.768677 8.050668 6.617315 8.182443 5.918116 8.950599 3.703449 2.422607 2.429949 8.159081 10.549672 0.000000 0.3154906 0.1232772 0.1045272 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= 268 268 268 268 268 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 13716 LenP2D= 42386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.98D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1500.34847172703 -1499.67349255349 0.674979173537 -1499.05836241276 0.615130140725 -1500.82042934973 -1.762066936969 -1501.04410184916 -0.223672499429 -1501.14620340796 -0.102101558797 -1501.17862262124 -0.032419213276 -1501.18070152071 -0.002078899471 -1501.18215475673 -0.001453236022 -1501.18270532490 -0.000550568171 -1501.18274451538 -0.000039190476 -1501.18274672076 -0.000002205387 -1501.18266835747 0.000078363291 -1501.18266879070 -0.000000433224 -1501.18266863247 0.000000158230 -1501.18266912053 -0.000000488064 -1501.18266919212 -0.000000071593 -1501.18266920336 -0.000000011235 -1501.18266920380 -0.000000000442 -1501.18266920394 -0.000000000144 -1501.18266920393 0.000000000018 -1501.18266920394 -0.000000000018 -1501.18266920 22 1.497544759295e+03 -8.009844552722e+03 2.766207789352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78398032e+00 1.33256893e+00 2.72307502e-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 40 16 8 8 8 8 8 7 7 6 6 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 -0.062039746 -0.072389481 0.082165608 -0.054624946 0.014140726 -0.188968147 0.159673656 0.090733876 0.055899744 -0.029363402 -0.028306801 0.060448464 -0.009154140 -0.095498259 -0.014008483 0.081627303 0.049860073 0.016187298 -0.009669644 -0.051040151 0.018482889 -0.058070358 0.035974859 -0.001743055 0.008565537 0.010546335 -0.003091639 -0.001283606 -0.001617338 0.005580541 -0.003151311 0.011953126 0.000780747 0.000458409 0.002211781 -0.010326414 0.001290061 0.002684088 -0.005801221 0.000946520 -0.003377414 0.008936740 -0.007153567 -0.004489408 -0.000219909 0.007721174 -0.000312681 0.010517183 -0.067576533 0.023258511 0.050587758 -0.010548282 0.001938114 -0.002346523 0.004419070 0.015085684 0.003177893 -0.006975568 0.001002055 -0.014978349 0.009124337 -0.013273582 0.000037150 0.015609875 -0.003309978 0.000827157 -0.010588283 0.007081719 -0.000817663 0.028716563 0.025435520 -0.047051428 -0.000460681 -0.001505561 0.003420372 -0.000074534 0.000735386 -0.001017319 -0.003612016 -0.001454750 0.000670784 0.002786902 -0.000715501 0.000217125 0.003200395 0.003279217 -0.000854274 0.009675962 0.000297910 -0.007542759 0.006305789 -0.004584048 -0.006023990 0.008343194 -0.004194256 -0.003180308 -0.001900953 0.000307901 -0.000543443 -0.001979362 -0.007909191 -0.000967176 0.002645281 0.000938879 0.001201627 -0.002437887 -0.003237416 -0.001215124 -0.004255035 0.000056443 0.000350991 0.000700560 0.002019517 0.000339316 -0.001842301 -0.001880073 -0.000224542 -0.005048432 -0.000445830 -0.008907621 0.188968147 0.033864560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1501.28399452268 -1501.28401808409 -0.000023561411 -1501.28400822541 0.000009858677 -1501.28401841501 -0.000010189604 -1501.28401865128 -0.000000236271 -1501.28401869233 -0.000000041049 -1501.28401872794 -0.000000035601 -1501.28401873285 -0.000000004910 -1501.28401873307 -0.000000000230 -1501.28401873313 -0.000000000053 -1501.28401873324 -0.000000000107 -1501.28401873 11 1.495108960300e+03 -7.846441406496e+03 2.686951444491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -88.290392 -18.801247 -18.801040 -18.797141 -18.796002 -18.780030 -14.212336 -14.071092 -10.001483 -9.991424 -9.984767 -9.981955 -9.973397 -9.957313 -9.955365 -9.949607 -9.947331 -9.947089 -9.946979 -9.943318 -9.941642 -9.937411 -9.919242 -9.917824 -7.883638 -5.904334 -5.902100 -5.898785 -1.109628 -0.984514 -0.968891 -0.954304 -0.901159 -0.897121 -0.826724 -0.809971 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1.743749 5.080134 5.096608 5.109313 7.260892 22.246122 22.307289 22.479181 22.489637 22.518852 22.536776 22.543015 22.583679 22.603114 22.604440 22.618506 22.657086 22.684258 22.712425 22.737021 22.779436 31.342927 31.547964 41.382811 41.405355 41.447498 41.515069 41.553947 191.479088 121.097680 29.116844 29.116936 29.119027 29.119144 29.117351 22.046819 22.046875 15.955142 15.956291 15.954516 15.954479 15.954238 15.955195 15.954672 15.954003 15.953947 15.952969 15.954100 15.953971 15.952810 15.952964 15.955558 15.955516 18.403728 17.465224 17.471282 17.476784 2.491712 2.618848 2.662261 2.816027 2.852311 1.853736 1.566103 1.619224 1.641293 1.736855 1.821706 1.645977 1.772376 1.413433 1.878682 1.545091 2.274382 2.152131 1.532716 1.477406 1.741167 1.415608 1.741421 1.950811 1.513467 1.394854 1.695753 1.715050 1.573578 1.442934 1.823686 1.651450 1.668019 1.293452 1.264817 1.079229 1.437215 2.150950 1.504015 0.987676 1.440348 1.540438 1.854488 1.224983 1.430628 1.186002 1.534404 1.444479 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2.565328 2.135889 2.332102 2.286701 2.382560 2.396395 2.573180 2.515840 2.442155 2.578776 2.618939 2.370738 2.385269 2.320425 2.448662 2.336155 2.582228 2.456132 2.743192 2.290270 2.496346 2.840395 2.845275 2.573738 2.720161 2.970962 2.836352 2.749655 2.793588 2.773293 2.686789 2.805688 2.892128 2.788788 2.898528 2.970608 2.917502 2.814028 2.974540 2.872817 2.656633 2.790329 2.814945 2.755388 2.859600 2.691753 2.714297 2.858125 2.829614 2.874801 2.685094 2.758777 2.671586 2.675825 2.903373 2.964389 3.969629 4.160606 4.167239 3.315883 3.750541 4.654364 4.530994 5.071645 5.359213 13.879064 13.876740 13.818743 29.663941 57.410522 57.411830 57.402455 57.401592 57.412908 57.406426 57.405834 57.392985 57.410717 57.393860 57.390987 57.393173 57.399437 57.400431 57.383150 57.386718 80.066724 80.065341 105.856291 105.854702 105.851825 105.843843 105.838559 495.223789 1.495108960300D+03 PT18005.900S 2018-03-24T21:39:01.000+01:00 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 40 S O O O O O N N C C 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 1.220501 -0.524671 -0.553230 -0.167040 -0.196219 -0.193066 -0.701888 0.032593 0.230041 0.379947 0.509513 -0.539383 0.387075 -0.565482 0.228304 -0.839476 -0.838799 -0.327470 -0.370513 -0.851060 -0.393577 -0.391616 0.359572 -0.236421 0.313950 0.284268 0.242746 0.267467 0.228305 0.315573 0.298146 0.294886 0.275576 0.324208 0.250587 0.241632 0.237991 0.284481 0.285101 0.197451 0.00000 -18.78003 -14.21234 -14.07109 -10.00148 -9.99142 -9.98477 -9.98195 -9.97340 -9.95731 -9.95537 -9.94961 -9.94733 -9.94709 -9.94698 -9.94332 -9.94164 -9.93741 -9.91924 -9.91782 -7.88364 -5.90433 -5.90210 -5.89878 -1.10963 -0.98451 -0.96889 -0.95430 -0.90116 -0.89712 -0.82672 -0.80997 -0.75617 -0.74055 -0.73451 -0.72055 -0.70862 -0.68257 -0.64934 -0.62935 -0.61115 -0.59750 -0.59128 -0.56549 -0.55159 -0.52983 -0.50498 -0.48855 -0.47792 -0.47671 -0.47016 -0.45411 -0.44918 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3.4372 17.7044 16.3341 -133.2272 -41.1683 31.3554 -54.9903 95.8366 -7.7613 -32.3817 -31.8646 57.0388 -43.7609 -11705.3349 -2900.2701 -1375.9682 370.8201 1032.8958 108.7636 -2.7202 313.9478 -128.9279 -2321.7713 -1716.2487 -766.5329 -13.8320 198.2275 83.5433 0 -1501.2840187 5.571E-9 1.819E-5 -28.5635978,11.1932641,17.3703337,2.5554557,13.162818,12.1439796 C01 [X(C16H16N2O5S1)] -1.7834662 0.7683567 1.1307949 @ -0.000039017 0.000083336 -0.000014834 0.000061057 -0.000016886 0.000022470 -0.000022400 0.000011620 -0.000011267 -0.000014654 0.000003393 0.000017228 -0.000000044 -0.000004872 0.000003830 0.000002387 -0.000002711 0.000005529 -0.000044103 -0.000030019 0.000013680 0.000014685 -0.000003709 -0.000010623 0.000025899 -0.000023767 -0.000007147 -0.000014535 -0.000013934 0.000007903 0.000057590 -0.000064351 -0.000016013 -0.000007658 -0.000007079 -0.000001184 -0.000012088 -0.000003457 0.000012696 0.000016236 0.000020522 0.000004106 -0.000012557 0.000005533 -0.000002392 -0.000010341 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AuxInfo=1/0/N:20,16,18,19,21,22,14,12,24,13,10,15,11,23,9,7,8,4,5,6;17,2,3,1/E:(3,4)(5,6)(19,20);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1;2.1,3.1,4.3/rA:40S3O1O1O1O1O1N2NC3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s7;s9;s7;s9;s12;s10;s13s14;s10;s1;s11;s11;s13;s18;s19;s8s21s22;s4s15;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000280462 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2465999999998 0 1 AuxInfo=1/0/N:20,16,18,19,21,22,14,12,24,13,10,15,11,23,9,7,8,4,5,6;17,2,3,1/E:(3,4)(5,6)(19,20);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1;2.1,3.1,4.3/rA:40S3O1O1O1O1O1N2NC3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s7;s9;s7;s9;s12;s10;s13s14;s10;s1;s11;s11;s13;s18;s19;s8s21s22;s4s15;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25248.inp" -scrdir="/scratch/" chk=000280462-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 000280462 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 32 16 16 16 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 0 0 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 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 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| 0.000181 0.000048 0.080383 0.021837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.074470e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.0970184743 280 652 280 91 91 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 40 40 40 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 0 332.2465999999998 AuxInfo=1/0/N:20,16,18,19,21,22,14,12,24,13,10,15,11,23,9,7,8,4,5,6;17,2,3,1/E:(3,4)(5,6)(19,20);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1;2.1,3.1,4.3/rA:40S3O1O1O1O1O1N2NC3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s7;s9;s7;s9;s12;s10;s13s14;s10;s1;s11;s11;s13;s18;s19;s8s21s22;s4s15;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639500 0.000000 1.637108 2.836118 0.000000 7.438287 6.904884 9.034299 0.000000 7.701986 8.425174 7.319361 11.194179 0.000000 7.293359 8.309191 6.492848 12.134830 2.284484 0.000000 2.281413 3.259498 3.237203 6.484163 6.419130 6.401067 0.000000 6.831904 7.719626 6.292804 11.070055 1.294034 1.293118 5.700517 0.000000 2.961113 3.281989 4.295318 5.095435 7.102067 7.456653 1.425168 6.592568 0.000000 3.943383 4.288175 5.352413 4.273715 8.096111 8.474999 2.445248 7.617305 1.436948 0.000000 3.037274 4.027787 3.390666 7.451771 5.035688 5.037368 1.406225 4.298153 2.468822 3.578436 0.000000 3.373798 3.030548 4.700852 4.856791 7.208254 7.815053 2.492546 6.854915 1.425153 2.485090 3.140381 0.000000 4.549574 3.877622 5.981050 3.711469 8.250571 9.073127 3.787522 8.040025 2.479789 2.901735 4.497108 1.410762 0.000000 4.962572 4.900587 6.485699 2.867366 9.004485 9.619607 3.715948 8.668481 2.426753 1.406384 4.775648 2.803359 2.477003 0.000000 5.227835 4.746281 6.768133 2.428285 9.091560 9.903204 4.249309 8.873045 2.825754 2.478496 5.161351 2.429228 1.431238 1.422108 0.000000 4.437288 5.195646 5.635759 5.223975 8.401939 8.532116 2.881857 7.810444 2.572728 1.514165 3.944962 3.878721 4.415667 2.548143 3.868231 0.000000 1.906952 2.854581 2.869883 7.407342 9.180135 8.621336 3.168449 8.245982 3.666704 3.995796 4.282086 4.444795 5.360968 4.977961 5.583467 4.024259 0.000000 4.225152 4.857887 4.624948 7.349237 4.173171 4.803515 2.495679 3.774082 2.932146 4.005013 1.436038 3.191969 4.361001 4.945323 5.109645 4.586427 5.577556 0.000000 3.346287 4.634140 3.004889 8.812788 4.803860 4.177173 2.437877 3.775510 3.760164 4.772069 1.434639 4.473744 5.864208 6.064756 6.536475 4.832459 4.506114 2.470302 0.000000 5.449892 4.426966 6.758399 4.294183 8.714576 9.704268 5.024178 8.635159 3.861156 4.421264 5.532561 2.533958 1.520141 3.889651 2.592988 5.935275 6.460546 5.213108 6.845442 0.000000 5.299568 5.982645 5.346445 8.592754 2.772642 3.651801 3.763488 2.492394 4.332313 5.361450 2.464608 4.506774 5.614395 6.283767 6.409914 5.812203 6.730387 1.401090 2.840043 6.289735 0.000000 4.619668 5.789377 4.014226 9.875367 3.654308 2.777445 3.725461 2.495186 4.930175 5.960628 2.463169 5.484038 6.842807 7.201136 7.595491 6.017774 5.869546 2.839743 1.400384 7.688439 2.470655 0.000000 5.442848 6.363912 5.074878 9.765862 2.376386 2.376339 4.224377 1.476695 5.143952 6.191509 2.821469 5.482827 6.723849 7.280793 7.528177 6.422447 6.838001 2.427884 2.428065 7.435233 1.414516 1.415098 0.000000 6.603874 5.946851 8.172196 1.262400 10.317148 11.276863 5.735236 10.200191 4.312487 3.810944 6.629583 3.810815 2.545899 2.495959 1.487830 5.040102 6.839957 6.474192 8.016443 3.032649 7.713895 9.046451 8.901666 0.000000 3.195533 2.727073 4.271304 5.828803 6.709742 7.283103 2.717393 6.349859 2.174553 3.466224 2.998893 1.094583 2.167694 3.897347 3.426424 4.745453 4.657148 2.987325 4.192816 2.722338 4.144303 5.072136 5.037547 4.705986 0.000000 5.861331 5.849253 7.384651 2.496242 9.850065 10.469124 4.615547 9.528726 3.434281 2.176616 5.693493 3.898784 3.449522 1.096305 2.157041 2.772127 5.601737 5.872564 6.929215 4.748118 7.174120 8.067313 8.160585 2.647056 4.992955 0.000000 5.290956 5.927399 6.552665 4.923605 9.431551 9.591126 3.943971 8.870354 3.475647 2.169599 5.045590 4.648329 4.923577 2.668125 4.084710 1.102725 4.590799 5.639804 5.917034 6.422847 6.861280 7.101108 7.500623 5.003659 5.602539 2.445101 0.000000 5.004992 5.893510 6.013718 5.768196 7.775353 7.969868 3.093211 7.236406 2.987287 2.171183 3.805148 4.293595 4.907906 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3.211209 7.945177 3.987524 4.217366 4.186011 5.000566 6.017806 5.367766 6.163980 3.878103 1.097588 5.566411 4.172715 7.223071 6.620488 5.500720 6.579375 7.470401 5.233468 5.918969 4.471260 4.505812 2.862431 1.829726 1.828123 0.000000 4.569756 4.922054 5.274383 6.442098 4.826304 5.769946 2.750080 4.651673 2.614450 3.571449 2.193640 2.624908 3.560658 4.258295 4.271571 4.396901 5.842110 1.092988 3.462079 4.396025 2.161587 3.932429 3.419866 5.553758 2.619948 5.184977 5.361112 4.128177 4.755311 6.773798 5.720475 5.960123 0.000000 3.002205 4.505768 2.420202 9.125045 5.772531 4.835071 2.652060 4.655805 4.073208 4.965669 2.187850 4.915680 6.303771 6.317090 6.895699 4.846688 3.867846 3.459132 1.091609 7.344925 3.931536 2.163344 3.421007 8.382513 4.694446 7.128221 5.872453 4.783417 4.176246 4.581806 4.542150 3.391429 4.364987 0.000000 5.180218 4.099956 6.301901 5.377278 8.163819 9.115589 4.958619 8.079780 4.033405 4.898865 5.268076 2.608941 2.166481 4.643091 3.490806 6.384308 6.457791 4.918321 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3.449821 2.169609 7.910146 4.652356 7.586003 7.504114 5.969854 6.733243 8.588608 7.834097 7.647699 2.514556 5.024059 6.034089 6.508145 7.516958 0.000000 5.220951 6.474458 4.316639 10.900697 3.978372 2.433954 4.614846 2.693873 5.901835 6.896010 3.463058 6.494237 7.872970 8.181477 8.622605 6.827392 6.358460 3.931983 2.179871 8.707896 3.450143 1.092675 2.171000 10.085670 6.050489 9.023557 7.886575 6.451216 6.350764 6.999090 7.026086 5.887302 5.024622 2.515905 8.199259 9.256969 9.533324 4.334039 0.000000 7.046374 6.176408 8.574588 2.059330 10.561481 11.629695 6.344438 10.520566 4.935459 4.689797 7.136789 4.136196 2.735909 3.479661 2.218895 6.020656 7.467354 6.872368 8.532773 2.610022 8.045447 9.499861 9.273031 1.114610 4.847071 3.751590 6.066843 6.555181 6.768678 8.050668 6.617315 8.182443 5.918116 8.950599 3.703449 2.422608 2.429949 8.159081 10.549672 0.000000 C16H16N2O5S 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 0 332.2465999999998 AuxInfo=1/0/N:20,16,18,19,21,22,14,12,24,13,10,15,11,23,9,7,8,4,5,6;17,2,3,1/E:(3,4)(5,6)(19,20);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1,20.1;2.1,3.1,4.3/rA:40S3O1O1O1O1O1N2NC3C3C3C3C3C3C3CCC3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s5s6;s7;s9;s7;s9;s12;s10;s13s14;s10;s1;s11;s11;s13;s18;s19;s8s21s22;s4s15;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s20;s21;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3154907 0.1232772 0.1045272 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= 16290 NPrTT= 83172 LenC2= 13716 LenP2D= 42386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.98D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 266 267 267 267 268 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1500.38440997420 -1500.58687622915 -0.202466254952 -1498.43589704265 2.150979186500 -1500.51064877497 -2.074751732321 -1498.26500159504 2.245647179932 -1501.04819186711 -2.783190272070 -1500.87738337114 0.170808495969 -1500.88492203546 -0.007538664323 -1501.16607581268 -0.281153777214 -1501.27323959997 -0.107163787289 -1501.28111738338 -0.007877783416 -1501.28290690186 -0.001789518474 -1501.28383974067 -0.000932838816 -1501.28410392637 -0.000264185694 -1501.28419350204 -0.000089575677 -1501.28420158122 -0.000008079173 -1501.28403552085 0.000166060363 -1501.28403184086 0.000003679994 -1501.28403588674 -0.000004045882 -1501.28403573103 0.000000155713 -1501.28403633821 -0.000000607178 -1501.28403639324 -0.000000055032 -1501.28403640645 -0.000000013215 -1501.28403640794 -0.000000001489 -1501.28403640805 -0.000000000110 -1501.28403640811 -0.000000000062 -1501.28403640811 0.000000000005 -1501.28403641 27 1.495108746586e+03 -7.846440870938e+03 2.686951069469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943342. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 2.59D+03 3.20D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.33D+03 7.02D+00. 120 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 9.89D+00 4.66D-01. 120 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 6.93D-03 9.13D-03. 99 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.15D-06 6.54D-05. 20 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 7.45D-11 8.12D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.52D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 602 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.738 -3.376 284.984 0.091 5.072 184.856 1031.674 -22.717 874.388 45.185 -97.115 468.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4765.900S 2018-03-24T21:59:02.000+01:00 -88.29040 -18.80124 -18.80104 -18.79714 -18.79601 -18.78002 -14.21234 -14.07109 -10.00147 -9.99143 -9.98477 -9.98196 -9.97340 -9.95731 -9.95537 -9.94962 -9.94734 -9.94708 -9.94699 -9.94333 -9.94165 -9.93742 -9.91924 -9.91783 -7.88365 -5.90434 -5.90211 -5.89879 -1.10963 -0.98452 -0.96888 -0.95430 -0.90116 -0.89712 -0.82673 -0.80997 -0.75617 -0.74056 -0.73451 -0.72056 -0.70862 -0.68257 -0.64934 -0.62935 -0.61116 -0.59750 -0.59129 -0.56549 -0.55160 -0.52983 -0.50498 -0.48855 -0.47793 -0.47671 -0.47016 -0.45412 -0.44918 -0.44800 -0.44369 -0.43196 -0.43104 -0.41961 -0.41606 -0.40893 -0.40553 -0.40332 -0.40082 -0.39592 -0.38968 -0.38777 -0.37654 -0.37077 -0.36773 -0.35881 -0.35157 -0.34733 -0.33680 -0.33213 -0.30563 -0.29189 -0.27625 -0.27194 -0.27117 -0.26561 -0.26377 -0.25832 -0.25034 -0.24459 -0.23956 -0.22633 -0.22270 -0.17856 -0.13630 -0.11861 -0.07647 -0.06953 -0.06539 -0.04995 -0.03734 -0.02914 -0.00430 0.04471 0.05234 0.06526 0.06704 0.07356 0.07706 0.09032 0.09537 0.10210 0.10554 0.11378 0.11847 0.12405 0.12689 0.13083 0.13456 0.14062 0.14494 0.14675 0.15255 0.15485 0.15705 0.16530 0.17308 0.17837 0.19229 0.19427 0.19852 0.20154 0.20981 0.21518 0.22501 0.22909 0.23907 0.24362 0.25220 0.26006 0.26439 0.27210 0.27801 0.28187 0.28555 0.29860 0.30370 0.31111 0.31209 0.31737 0.32013 0.32528 0.33491 0.34024 0.34765 0.35181 0.35641 0.35915 0.36604 0.37119 0.37246 0.38294 0.38891 0.39164 0.39714 0.40669 0.41550 0.42380 0.42665 0.43333 0.44303 0.44653 0.44893 0.46558 0.47631 0.48441 0.48496 0.48721 0.51537 0.53079 0.53528 0.53707 0.54779 0.55985 0.56703 0.57068 0.57958 0.59520 0.60354 0.61213 0.62250 0.63787 0.65660 0.65945 0.66347 0.66964 0.67596 0.68667 0.70202 0.71209 0.71675 0.72476 0.72775 0.73774 0.74001 0.75758 0.77582 0.78482 0.81639 0.83165 0.83585 0.84400 0.85673 0.86361 0.87432 0.88594 0.89373 0.90429 0.90646 0.91469 0.94507 0.97082 0.97803 1.00072 1.00827 1.01490 1.02461 1.03469 1.04754 1.05876 1.06370 1.06636 1.07428 1.09778 1.11682 1.13452 1.15397 1.16051 1.18303 1.20355 1.23945 1.27918 1.30077 1.34125 1.35702 1.37001 1.38947 1.43731 1.46111 1.48310 1.54238 1.57070 1.66550 1.74376 5.08012 5.09661 5.10927 7.26088 22.24612 22.30729 22.47918 22.48964 22.51885 22.53676 22.54302 22.58367 22.60311 22.60444 22.61850 22.65708 22.68425 22.71242 22.73701 22.77943 31.34293 31.54796 41.38281 41.40535 41.44750 41.51508 41.55395 191.47908 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 40 S O O O O O N N C C 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 0.927931 -0.504078 -0.511562 -0.201019 -0.211855 -0.208562 -0.290264 0.021905 0.090000 0.327695 0.323483 -0.477169 0.355132 -0.538595 0.243515 -0.809579 -0.747727 -0.289113 -0.309272 -0.830982 -0.369030 -0.369723 0.387998 -0.230632 0.297827 0.285259 0.232998 0.251976 0.240407 0.297633 0.284459 0.276861 0.272039 0.272955 0.246844 0.237077 0.245302 0.289096 0.292992 0.197779 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 23 24 S O O O O O N N C C C C C C C C C C C C C C C C 0.927931 -0.504078 -0.511562 -0.201019 -0.211855 -0.208562 -0.290264 0.021905 0.090000 0.327695 0.323483 -0.179342 0.355132 -0.253336 0.243515 -0.084198 0.111226 -0.017074 -0.036317 -0.101759 -0.079934 -0.076731 0.387998 -0.032853 0.00000 -1.92483881e+00 7.91813493e-01 8.46872152e-01 4.40737798e+02 -3.37591226e+00 2.84984230e+02 9.08852536e-02 5.07216595e+00 1.84855604e+02 -8.4034 -1.7112 -0.0014 -0.0010 0.0012 5.7181 19.9097 27.0674 32.5135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5338 27.0338 32.5108 35.7984 51.0055 65.5786 69.8780 87.8484 94.9330 107.6737 131.0568 134.8875 135.5594 144.8478 149.0308 164.5744 181.6144 191.4543 200.6614 231.1093 246.5757 271.6898 283.8644 300.4882 306.6244 342.8836 359.7570 376.7707 402.8252 419.7142 453.0152 468.4265 476.4358 498.8301 505.7606 526.9124 565.9658 597.8260 616.8402 630.2424 654.0702 660.5854 677.5270 728.0463 737.0263 757.4886 774.3819 793.3867 817.6103 822.1897 851.6445 873.0259 877.4182 903.3708 923.7038 967.5158 978.5155 985.7977 987.6337 994.0996 995.4715 1004.7671 1019.8291 1045.2690 1047.9985 1076.0438 1094.9829 1117.6755 1157.5611 1180.1608 1190.8301 1219.6547 1232.2226 1269.7247 1295.4052 1299.2439 1305.2547 1351.8821 1357.1530 1379.1412 1383.2746 1396.4719 1401.0009 1407.0096 1413.4070 1418.6875 1433.3350 1452.7683 1464.2724 1469.9814 1477.1363 1481.4216 1483.3305 1542.1153 1564.5749 1583.0994 1594.2837 1618.5489 2926.6499 2986.8511 2987.0061 3034.8936 3064.5608 3065.4766 3095.8571 3100.9642 3138.1322 3151.5088 3165.7666 3178.5904 3181.7269 3184.8429 3190.9210 3197.0707 6.1350 6.5124 6.9417 6.2929 6.7824 6.2195 1.0424 5.1818 4.9968 5.4575 4.9785 2.3028 2.4272 1.8026 1.5656 2.9688 7.9649 3.8116 3.1163 4.0860 4.2985 5.1861 4.5162 3.4356 7.5391 6.5185 6.9846 5.1475 4.1926 3.2953 4.4449 3.6138 4.4834 5.6915 4.2568 4.6468 7.8509 5.5863 6.8469 5.9804 5.3166 4.2003 5.7016 4.7290 4.9520 4.0905 8.7063 12.1432 4.2291 1.3732 1.7100 3.7138 3.9122 1.4295 1.3147 1.2702 1.3741 1.6256 1.5382 2.5621 1.5765 1.5869 1.4023 1.5930 1.5661 5.3819 3.0321 1.3009 3.1236 1.7478 2.0099 3.5103 4.3397 1.3477 4.1119 1.3765 1.1531 6.1938 3.6733 3.8988 6.0962 1.6302 1.2457 1.2747 1.0595 1.0651 4.7938 1.0911 2.1793 1.1519 1.0460 2.2462 1.2502 6.6134 7.5874 6.0926 6.2065 6.6235 1.0852 1.0382 1.0386 1.0245 1.0940 1.0977 1.0985 1.1005 1.0912 1.0920 1.0883 1.0893 1.1074 1.0964 1.1076 1.0970 0.0014 0.0028 0.0043 0.0048 0.0104 0.0158 0.0030 0.0236 0.0265 0.0373 0.0504 0.0247 0.0263 0.0223 0.0205 0.0474 0.1548 0.0823 0.0739 0.1286 0.1540 0.2255 0.2144 0.1828 0.4176 0.4515 0.5326 0.4305 0.4008 0.3420 0.5375 0.4672 0.5996 0.8344 0.6415 0.7601 1.4817 1.1763 1.5349 1.3996 1.3401 1.0799 1.5420 1.4769 1.5849 1.3828 3.0761 4.5035 1.6657 0.5469 0.7307 1.6677 1.7745 0.6873 0.6609 0.7006 0.7752 0.9308 0.8840 1.4918 0.9205 0.9439 0.8593 1.0255 1.0134 3.6715 2.1419 0.9575 2.4660 1.4342 1.6793 3.0766 3.8823 1.2802 4.0654 1.3690 1.1574 6.6694 3.9862 4.3691 6.8726 1.8731 1.4406 1.4868 1.2470 1.2630 5.8027 1.3568 2.7531 1.4665 1.3448 2.9044 1.6208 9.2663 10.9431 8.9963 9.2946 10.2233 5.4762 5.4572 5.4597 5.5597 6.0534 6.0774 6.2033 6.2350 6.3316 6.3901 6.4259 6.4841 6.6053 6.5521 6.6446 6.6064 1.6842 3.4864 1.2867 0.9547 1.3878 1.2699 0.7254 4.8993 3.1173 2.5254 1.0547 10.5477 5.7017 8.3829 5.4494 2.7241 5.3493 4.4160 2.7170 4.7723 0.3432 7.7883 2.6285 4.3985 30.7954 31.1402 21.4958 5.6733 12.1097 2.5339 8.0527 8.9136 8.2027 0.5833 12.7327 8.1222 37.9432 43.5231 2.4756 2.4472 15.8453 22.7546 20.2789 2.1762 6.1434 3.1018 18.6149 49.9086 48.5743 10.5838 51.8822 38.1086 7.1534 7.1337 5.6255 41.8665 3.5927 4.7633 4.4695 2.1197 0.9579 11.2683 0.9533 0.3414 8.3821 16.4110 27.7967 16.4095 74.2072 187.5240 30.4786 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