Gaussian 09 GINC-KIMIK2020 CBGUSER 000268373 EM64L-G09RevD.01 1-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 364.23039999999975 0 1 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9209.inp" -scrdir="/scratch/" chk=000268373.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 000268373 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 16 16 16 16 14 14 14 14 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 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 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 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 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 9 10 9 10 7 11 12 8 13 14 15 16 27 28 13 29 30 14 31 32 33 34 35 36 17 37 18 38 19 21 20 22 23 39 24 40 25 41 26 42 27 43 28 44 27 45 28 46 1.2213 1.2213 1.2211 1.2211 1.3469 1.5037 1.5017 1.3469 1.5017 1.5037 1.3098 1.3098 1.4754 1.4754 1.5385 1.1136 1.1152 1.5385 1.1124 1.1136 1.1136 1.1124 1.1152 1.1136 1.4743 1.0972 1.4743 1.0972 1.4101 1.4079 1.4101 1.4079 1.3917 1.0897 1.3917 1.0897 1.3922 1.093 1.3922 1.093 1.4047 1.0957 1.4047 1.0957 1.4044 1.0958 1.4044 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 11 8 8 13 5 6 1 1 3 2 2 4 5 5 5 13 13 29 5 5 5 14 14 31 6 6 6 11 11 33 6 6 6 12 12 35 7 7 17 8 8 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 9 9 23 10 10 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 12 13 14 14 15 16 3 27 27 4 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 17 37 37 18 38 38 19 21 21 20 22 22 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 23 25 25 24 26 26 111.659 122.414 112.0763 122.4131 111.6578 112.0749 123.4838 123.4836 124.5909 117.6792 117.7299 124.5912 117.679 117.7298 108.7654 111.354 109.1295 110.4592 109.8491 107.2619 108.7826 109.7184 111.5033 109.0111 110.4244 107.3645 108.7793 111.5035 109.7196 110.425 109.0126 107.3645 108.7671 109.1282 111.3547 109.8474 110.4589 107.2626 118.4819 126.1793 115.3388 118.4819 126.18 115.3381 118.4217 121.8972 119.6797 118.4216 121.897 119.6801 120.3126 120.1921 119.4947 120.3124 120.1925 119.4945 120.3579 119.639 120.0029 120.3577 119.6392 120.0029 119.3222 121.0101 119.6677 119.3219 121.01 119.6681 119.3141 120.9744 119.7115 119.3139 120.9744 119.7117 119.4602 119.5264 121.0134 119.4601 119.5262 121.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 11 12 7 7 7 12 12 12 7 7 7 11 11 11 13 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 6 6 1 1 3 3 2 2 4 4 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 27 27 27 27 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 15 15 13 29 30 13 29 30 14 31 32 14 31 32 16 16 11 33 34 11 33 34 12 35 36 12 35 36 17 37 18 38 23 25 23 25 24 26 24 26 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 19 21 19 21 20 22 20 22 23 39 23 39 25 41 25 41 24 40 24 40 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 9 25 9 25 10 26 10 26 9 23 9 23 10 24 10 24 -158.5693 -21.5837 -158.7352 79.3128 -38.9063 59.6876 -62.2644 179.5165 163.4798 44.31 -74.5037 -59.6913 -178.8611 62.3251 21.5891 158.5694 -163.4768 74.5082 -44.3064 59.6996 -62.3154 178.8699 158.741 38.9139 -79.3058 -59.6862 -179.5134 62.267 -171.721 8.3106 171.7218 -8.312 -0.0401 179.9599 179.9564 -0.0436 0.0352 -179.9648 -179.961 0.0389 -57.6747 64.993 -177.2862 64.8196 -172.5128 -54.7919 -177.0554 -54.3877 63.3331 57.6654 177.0445 -64.8307 177.2765 -63.3443 54.7804 -65.0039 54.3753 172.5 -161.5368 18.8945 18.435 -161.1337 161.5342 -18.897 -18.4357 161.1331 -179.7368 0.5522 -0.1583 -179.8693 179.6997 -0.4636 0.1363 179.973 179.7377 -0.5512 0.159 179.8702 -179.7005 0.4627 -0.137 -179.9738 0.1227 -179.8749 179.8357 -0.1619 -0.123 179.8746 -179.8361 0.1614 -0.0795 179.9683 -179.9155 0.1323 0.0796 -179.9681 179.9158 -0.1319 179.9342 -0.0659 -0.0682 179.9318 -179.9345 0.0656 0.068 -179.932 -179.9559 0.0441 -0.0031 179.997 179.9562 -0.0438 0.0034 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 13769 LenP2D= 42601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.75D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00459 0.00616 0.00660 0.00694 0.00694 0.00871 0.01100 0.01107 0.01621 0.01622 0.01725 0.01734 0.01760 0.01984 0.01990 0.01998 0.02049 0.02051 0.02059 0.02060 0.02091 0.02094 0.02102 0.02103 0.02112 0.02130 0.02130 0.02132 0.02133 0.02272 0.02590 0.02885 0.03544 0.03974 0.04354 0.04636 0.05327 0.05580 0.05969 0.06023 0.07951 0.08772 0.08786 0.08816 0.09078 0.09143 0.09737 0.09853 0.10155 0.12591 0.15852 0.15927 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16062 0.16671 0.21404 0.21838 0.21995 0.22000 0.22000 0.22370 0.22723 0.22973 0.23427 0.23506 0.24000 0.24909 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25925 0.27521 0.28170 0.30101 0.30400 0.30667 0.31919 0.32059 0.32158 0.32221 0.32223 0.32225 0.32232 0.32343 0.33174 0.33245 0.33993 0.33998 0.34154 0.34158 0.34160 0.34161 0.34465 0.34489 0.34848 0.34848 0.35096 0.35236 0.35393 0.37068 0.40912 0.41093 0.41677 0.41698 0.44459 0.44468 0.44595 0.44763 0.45600 0.45683 0.46980 0.47652 0.52838 0.55695 0.64472 0.64553 0.74492 0.94794 0.94853 0.94915 RFO step: Lambda=-8.60401667D-07. 1 2 3 0.00088452 0.00000165 0.00000000 0.00000139 0.00000132 0.00000132 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 R42 R43 R44 R45 R46 R47 R48 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.44646 2.44646 2.44621 2.44622 2.58500 2.78745 2.80170 2.58500 2.80170 2.78745 2.50607 2.50607 2.78660 2.78660 2.91038 2.10065 2.08118 2.91038 2.08462 2.10089 2.10089 2.08462 2.08118 2.10065 2.76720 2.08500 2.76720 2.08500 2.69594 2.70010 2.69594 2.70010 2.65435 2.07215 2.65435 2.07215 2.64839 2.06653 2.64839 2.06653 2.67104 2.06565 2.67104 2.06565 2.67805 2.06593 2.67805 2.06593 1.98935 2.18193 2.01260 2.18193 1.98935 2.01261 2.13689 2.13689 2.16034 2.06182 2.06102 2.16034 2.06182 2.06102 1.94355 1.92088 1.87435 1.90277 1.93022 1.89134 1.91374 1.91497 1.92485 1.88752 1.93034 1.89189 1.91374 1.92485 1.91497 1.93034 1.88752 1.89189 1.94355 1.87435 1.92088 1.93022 1.90277 1.89134 2.09054 2.16083 2.03181 2.09054 2.16083 2.03181 2.07998 2.13152 2.07169 2.07998 2.13152 2.07169 2.11373 2.08536 2.08410 2.11373 2.08536 2.08410 2.10795 2.06817 2.10706 2.10795 2.06817 2.10706 2.07245 2.12836 2.08238 2.07245 2.12836 2.08238 2.07837 2.12660 2.07821 2.07837 2.12660 2.07821 2.08007 2.08092 2.12219 2.08007 2.08092 2.12219 -2.83730 -0.18419 -2.63405 1.53697 -0.51844 0.94669 -1.16548 3.06230 2.70433 0.63368 -1.44912 -0.93146 -3.00211 1.19828 0.18419 2.83731 -2.70432 1.44912 -0.63367 0.93146 -1.19828 3.00211 2.63404 0.51844 -1.53697 -0.94669 -3.06230 1.16548 -3.08114 0.05630 3.08115 -0.05630 0.00256 -3.14082 -3.14106 -0.00125 -0.00245 3.14092 3.14096 0.00115 -0.89295 1.23350 -2.98050 1.22978 -2.92695 -0.85777 -2.97561 -0.84916 1.22003 0.89295 2.97561 -1.22978 2.98050 -1.22003 0.85777 -1.23350 0.84915 2.92695 -3.12495 0.01623 0.02049 -3.12151 3.12495 -0.01623 -0.02049 3.12151 3.14116 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0.00001 0.00010 -0.00002 -0.00021 0.00013 0.00000 -0.00008 0.00003 0.00006 -0.00004 -0.00001 0.00004 -0.00008 0.00006 0.00003 -0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00010 0.00013 -0.00021 0.00000 0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00010 0.00008 0.00003 -0.00010 0.00008 0.00001 -0.00013 0.00011 0.00001 -0.00013 0.00011 -0.00014 0.00013 0.00001 -0.00014 0.00013 0.00001 -0.00014 0.00009 0.00005 -0.00014 0.00009 0.00005 -0.00013 -0.00009 0.00022 -0.00013 -0.00009 0.00022 -0.00107 0.00096 0.00223 0.00243 0.00238 0.00017 0.00037 0.00032 -0.00225 -0.00217 -0.00228 -0.00012 -0.00004 -0.00015 -0.00096 0.00106 0.00225 0.00228 0.00217 0.00012 0.00015 0.00004 -0.00223 -0.00238 -0.00243 -0.00017 -0.00032 -0.00037 -0.00043 0.00040 0.00042 -0.00040 -0.00068 -0.00069 0.00078 0.00077 0.00067 0.00068 -0.00077 -0.00076 -0.00016 -0.00015 -0.00013 -0.00018 -0.00017 -0.00014 -0.00023 -0.00021 -0.00019 0.00016 0.00023 0.00018 0.00013 0.00019 0.00014 0.00015 0.00022 0.00017 0.00100 0.00125 0.00023 0.00049 -0.00099 -0.00125 -0.00023 -0.00049 0.00008 0.00008 -0.00017 -0.00017 -0.00008 -0.00015 0.00018 0.00010 -0.00008 -0.00008 0.00017 0.00017 0.00008 0.00015 -0.00018 -0.00010 0.00003 0.00009 0.00003 0.00010 -0.00002 -0.00009 -0.00003 -0.00010 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00004 -0.00003 -0.00004 0.00010 0.00011 0.00004 0.00005 -0.00010 -0.00011 -0.00004 -0.00005 -0.00009 -0.00010 -0.00010 -0.00011 0.00009 0.00010 0.00010 0.00011 0.00042 0.00042 0.00042 0.00042 -0.00022 -0.00015 0.00007 -0.00022 0.00007 -0.00015 0.00021 0.00021 0.00004 0.00004 0.00018 0.00007 0.00007 0.00018 -0.00004 0.00000 0.00000 -0.00004 0.00007 0.00007 -0.00019 -0.00008 -0.00019 -0.00008 -0.00006 0.00008 -0.00006 0.00008 0.00006 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00011 -0.00007 -0.00011 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 0.00035 0.00062 -0.00009 0.00062 0.00035 -0.00009 0.00004 0.00004 -0.00012 0.00008 0.00003 -0.00012 0.00008 0.00003 0.00003 0.00023 -0.00002 -0.00018 -0.00003 -0.00001 -0.00024 -0.00006 0.00010 0.00001 0.00010 0.00011 -0.00024 0.00010 -0.00006 0.00010 0.00001 0.00011 0.00003 -0.00002 0.00023 -0.00003 -0.00018 -0.00001 0.00019 -0.00022 0.00003 0.00019 -0.00022 0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00005 -0.00012 0.00007 0.00005 -0.00012 0.00007 0.00003 -0.00015 0.00012 0.00003 -0.00015 0.00012 -0.00019 0.00017 0.00002 -0.00019 0.00017 0.00002 -0.00019 0.00013 0.00006 -0.00019 0.00013 0.00006 -0.00017 -0.00013 0.00030 -0.00017 -0.00013 0.00030 -0.00140 0.00060 0.00237 0.00243 0.00233 0.00038 0.00044 0.00035 -0.00236 -0.00219 -0.00234 -0.00024 -0.00006 -0.00022 -0.00060 0.00139 0.00236 0.00234 0.00219 0.00024 0.00022 0.00006 -0.00237 -0.00233 -0.00242 -0.00038 -0.00035 -0.00044 -0.00128 0.00076 0.00128 -0.00076 -0.00066 -0.00066 0.00076 0.00076 0.00060 0.00060 -0.00070 -0.00069 -0.00029 -0.00026 -0.00007 -0.00011 -0.00008 0.00011 -0.00025 -0.00023 -0.00004 0.00029 0.00025 0.00011 0.00007 0.00004 -0.00011 0.00026 0.00023 0.00008 0.00168 0.00177 -0.00022 -0.00012 -0.00168 -0.00177 0.00022 0.00012 0.00005 -0.00001 -0.00004 -0.00009 -0.00004 -0.00001 0.00006 0.00008 -0.00005 0.00001 0.00004 0.00010 0.00004 0.00001 -0.00006 -0.00008 -0.00004 0.00004 0.00001 0.00009 0.00004 -0.00003 -0.00001 -0.00009 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00006 0.00002 -0.00003 0.00010 0.00011 0.00003 0.00004 -0.00010 -0.00011 -0.00003 -0.00004 -0.00009 -0.00009 -0.00014 -0.00015 0.00009 0.00009 0.00014 0.00015 2.44688 2.44688 2.44664 2.44664 2.58478 2.78731 2.80176 2.58478 2.80176 2.78731 2.50628 2.50628 2.78664 2.78664 2.91057 2.10071 2.08125 2.91057 2.08458 2.10089 2.10089 2.08458 2.08125 2.10071 2.76701 2.08492 2.76701 2.08492 2.69588 2.70018 2.69588 2.70018 2.65440 2.07214 2.65440 2.07214 2.64840 2.06653 2.64840 2.06653 2.67093 2.06557 2.67093 2.06557 2.67797 2.06586 2.67797 2.06586 1.98969 2.18255 2.01252 2.18255 1.98969 2.01252 2.13692 2.13692 2.16023 2.06190 2.06106 2.16023 2.06190 2.06106 1.94358 1.92111 1.87433 1.90258 1.93019 1.89132 1.91350 1.91490 1.92495 1.88753 1.93044 1.89200 1.91350 1.92495 1.91490 1.93044 1.88753 1.89200 1.94358 1.87433 1.92111 1.93019 1.90258 1.89132 2.09072 2.16062 2.03184 2.09072 2.16062 2.03184 2.07993 2.13157 2.07169 2.07993 2.13157 2.07169 2.11378 2.08524 2.08417 2.11378 2.08524 2.08417 2.10798 2.06802 2.10719 2.10798 2.06802 2.10719 2.07225 2.12853 2.08240 2.07225 2.12853 2.08240 2.07818 2.12673 2.07827 2.07818 2.12673 2.07827 2.07989 2.08079 2.12250 2.07989 2.08079 2.12250 -2.83870 -0.18360 -2.63168 1.53939 -0.51611 0.94708 -1.16503 3.06265 2.70196 0.63149 -1.45146 -0.93170 -3.00217 1.19806 0.18359 2.83870 -2.70196 1.45146 -0.63149 0.93170 -1.19806 3.00217 2.63168 0.51611 -1.53940 -0.94708 -3.06265 1.16503 -3.08242 0.05706 3.08242 -0.05706 0.00190 -3.14148 -3.14030 -0.00050 -0.00186 3.14153 3.14026 0.00046 -0.89324 1.23324 -2.98058 1.22967 -2.92704 -0.85766 -2.97586 -0.84939 1.21999 0.89324 2.97586 -1.22967 2.98057 -1.21999 0.85766 -1.23324 0.84939 2.92704 -3.12327 0.01800 0.02027 -3.12164 3.12327 -0.01800 -0.02027 3.12164 3.14121 -0.00094 -0.00007 3.14096 -3.14046 0.00301 0.00082 -3.13889 -3.14121 0.00094 0.00007 -3.14096 3.14046 -0.00301 -0.00082 3.13889 -0.00018 3.14062 -3.14122 -0.00041 0.00018 -3.14063 3.14122 0.00041 -0.00128 -3.14109 3.13839 -0.00142 0.00128 3.14109 -3.13839 0.00142 3.13946 -0.00030 -0.00137 -3.14112 -3.13946 0.00030 0.00137 3.14112 -3.13873 0.00103 0.00113 3.14088 3.13873 -0.00103 -0.00113 -3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000047 0.004182 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.819157e-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 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 9 10 9 10 7 11 12 8 13 14 15 16 27 28 13 29 30 14 31 32 33 34 35 36 17 37 18 38 19 21 20 22 23 39 24 40 25 41 26 42 27 43 28 44 27 45 28 46 1.2946 1.2946 1.2945 1.2945 1.3679 1.4751 1.4826 1.3679 1.4826 1.4751 1.3262 1.3262 1.4746 1.4746 1.5401 1.1116 1.1013 1.5401 1.1031 1.1117 1.1117 1.1031 1.1013 1.1116 1.4643 1.1033 1.4643 1.1033 1.4266 1.4288 1.4266 1.4288 1.4046 1.0965 1.4046 1.0965 1.4015 1.0936 1.4015 1.0936 1.4135 1.0931 1.4135 1.0931 1.4172 1.0932 1.4172 1.0932 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 7 11 8 8 13 5 6 1 1 3 2 2 4 5 5 5 13 13 29 5 5 5 14 14 31 6 6 6 11 11 33 6 6 6 12 12 35 7 7 17 8 8 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 9 9 23 10 10 24 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 11 12 12 13 14 14 15 16 3 27 27 4 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 17 37 37 18 38 38 19 21 21 20 22 22 23 39 39 24 40 40 25 41 41 26 42 42 27 43 43 28 44 44 27 45 45 28 46 46 23 25 25 24 26 26 113.9811 125.0154 115.3137 125.0154 113.9811 115.3138 122.4347 122.4347 123.7785 118.1335 118.0879 123.7785 118.1335 118.0879 111.3575 110.0583 107.3924 109.0205 110.5937 108.3656 109.6494 109.7196 110.2858 108.1468 110.6005 108.3972 109.6494 110.2858 109.7195 110.6005 108.1468 108.3972 111.3575 107.3924 110.0583 110.5937 109.0205 108.3656 119.779 123.8065 116.4141 119.779 123.8065 116.4141 119.1742 122.1269 118.6989 119.1742 122.1269 118.6989 121.1076 119.4825 119.4099 121.1076 119.4825 119.4099 120.7766 118.4975 120.7259 120.7766 118.4975 120.7259 118.7425 121.946 119.3115 118.7425 121.946 119.3116 119.0817 121.8453 119.0729 119.0816 121.8453 119.0729 119.1791 119.2281 121.5928 119.1791 119.2281 121.5928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 11 12 7 7 7 12 12 12 7 7 7 11 11 11 13 14 8 8 8 14 14 14 8 8 8 13 13 13 5 5 6 6 1 1 3 3 2 2 4 4 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 37 37 8 8 38 38 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 11 11 11 11 11 11 12 12 12 12 12 12 8 8 13 13 13 13 13 13 14 14 14 14 14 14 15 15 16 16 27 27 27 27 28 28 28 28 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 15 15 13 29 30 13 29 30 14 31 32 14 31 32 16 16 11 33 34 11 33 34 12 35 36 12 35 36 17 37 18 38 23 25 23 25 24 26 24 26 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 19 21 19 21 20 22 20 22 23 39 23 39 25 41 25 41 24 40 24 40 26 42 26 42 27 43 27 43 28 44 28 44 27 45 27 45 28 46 28 46 9 25 9 25 10 26 10 26 9 23 9 23 10 24 10 -162.5655 -10.5534 -150.9197 88.0619 -29.7043 54.2416 -66.7768 175.457 154.9465 36.3071 -83.0285 -53.3686 -172.008 68.6564 10.5533 162.5656 -154.9463 83.0287 -36.3069 53.3686 -68.6564 172.008 150.9196 29.7042 -88.062 -54.2415 -175.457 66.7769 -176.5365 3.2258 176.5366 -3.2258 0.1466 -179.9556 -179.9697 -0.0719 -0.1406 179.9617 179.9636 0.0658 -51.1625 70.6743 -170.7703 70.4612 -167.702 -49.1466 -170.4898 -48.653 69.9024 51.1624 170.4898 -70.4612 170.7702 -69.9025 49.1466 -70.6744 48.653 167.702 -179.0467 0.9299 1.1739 -178.8496 179.0465 -0.93 -1.1739 178.8496 179.9754 -0.0535 -0.002 179.9692 -179.9328 0.1731 0.0439 -179.8502 -179.9754 0.0535 0.002 -179.9692 179.9328 -0.1731 -0.0439 179.8502 -0.008 179.9425 -179.9792 -0.0286 0.0081 -179.9426 179.9793 0.0286 -0.0741 -179.9748 179.8176 -0.0831 0.0741 179.9748 -179.8176 0.0831 179.872 -0.0233 -0.0799 -179.9752 -179.8721 0.0232 0.0799 179.9752 -179.8309 0.0643 0.0725 179.9677 179.831 -0.0642 -0.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 364.23039999999975 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.027664 0.000000 2.162393 19.622015 0.000000 19.622074 2.162394 19.449777 0.000000 8.601241 11.430355 8.307070 11.145423 0.000000 11.430360 8.601249 11.145401 8.307087 2.856869 0.000000 7.287587 12.755679 6.977396 12.479012 1.346850 4.186828 0.000000 12.755698 7.287575 12.479001 6.977397 4.186842 1.346866 5.524991 0.000000 1.221335 19.239438 1.221062 18.940723 7.824248 10.675032 6.491330 12.009163 0.000000 19.239468 1.221335 18.940696 1.221060 10.675043 7.824264 12.009161 6.491328 18.498354 0.000000 9.507832 10.697875 8.993575 10.609049 1.503669 2.471722 2.360078 3.739301 8.645707 10.031743 0.000000 9.278145 10.897732 9.286491 10.353698 1.501687 2.473131 2.497472 3.649117 8.651449 10.026861 2.492672 0.000000 10.897696 9.278150 10.353631 9.286508 2.473102 1.501696 3.649074 2.497484 10.026807 8.651463 1.538456 2.929346 0.000000 10.697905 9.507793 10.609083 8.993568 2.471768 1.503671 3.739335 2.360074 10.031772 8.645688 2.929061 1.538458 2.492660 0.000000 6.392163 13.672535 6.408321 13.241041 2.340077 5.084208 1.309767 6.386838 5.740532 12.860226 3.588335 2.913269 4.800779 4.319497 0.000000 13.672532 6.392167 13.240998 6.408323 5.084206 2.340084 6.386818 1.309761 12.860201 5.740539 4.319454 4.800813 2.913282 3.588326 7.381638 0.000000 4.953502 15.080596 4.954452 14.697241 3.662887 6.486300 2.393856 7.806432 4.266803 14.293257 4.723352 4.385621 6.038592 5.778233 1.474250 8.745217 0.000000 15.080610 4.953499 14.697210 4.954447 6.486309 3.662904 7.806425 2.393856 14.293247 4.266802 5.778199 6.038641 4.385638 4.723346 8.745233 1.474257 10.139833 0.000000 4.127674 16.099252 4.724196 15.572399 4.809845 7.524353 3.639334 8.814075 3.761290 15.251806 5.946356 5.230515 7.252698 6.678363 2.478053 9.837338 1.410117 11.184346 0.000000 16.099228 4.127676 15.572325 4.724197 7.524342 4.809850 8.814044 3.639324 15.251756 3.761295 6.678322 7.252725 5.230516 5.946335 9.837328 2.478055 11.184316 1.410115 12.301999 0.000000 4.723911 15.523234 4.130144 15.323904 4.182765 7.022704 2.869104 8.352496 3.761967 14.821439 4.960184 5.243399 6.287292 6.513048 2.519765 9.144834 1.407933 10.590506 2.436555 11.509359 0.000000 15.523286 4.723912 15.323908 4.130144 7.022728 4.182784 8.352508 2.869108 14.821465 3.761970 6.513014 6.287361 5.243422 4.960183 9.144875 2.519767 10.590535 1.407931 11.509422 2.436556 11.201187 0.000000 2.737307 17.428294 3.575663 16.942463 6.059182 8.834678 4.806845 10.141088 2.487739 16.600926 7.103199 6.593722 8.455615 8.032379 3.762958 11.125144 2.430291 12.497458 1.391719 13.580019 2.809767 12.865598 0.000000 17.428282 2.737306 16.942398 3.575663 8.834674 6.059192 10.141066 4.806839 16.600887 2.487742 8.032344 8.455651 6.593728 7.103177 11.125144 3.762963 12.497438 2.430290 13.580033 1.391723 12.865543 2.809770 14.878468 0.000000 3.575739 16.896246 2.739352 16.714040 5.573162 8.410515 4.251977 9.741646 2.488271 16.205522 6.298313 6.604438 7.641180 7.895416 3.791059 10.516085 2.429361 11.967552 2.809875 12.864278 1.392202 12.590132 2.445066 14.227493 0.000000 16.896303 3.575739 16.714045 2.739350 8.410539 5.573181 9.741659 4.251980 16.205550 2.488273 7.895385 7.641248 6.604460 6.298307 10.516128 3.791062 11.967583 2.429360 12.864347 2.809877 12.590132 1.392204 14.227553 2.445069 13.979725 0.000000 2.311435 17.795494 2.311819 17.472036 6.369460 9.218448 5.042719 10.550021 1.475442 17.040740 7.245389 7.176213 8.617487 8.559414 4.265155 11.424605 2.791361 12.848559 2.413485 13.831601 2.413493 13.355817 1.404722 15.171678 1.404365 14.738171 0.000000 17.795514 2.311438 17.472002 2.311822 9.218453 6.369470 10.550012 5.042712 17.040731 1.475448 8.559377 8.617535 7.176222 7.245368 11.424622 4.265155 12.848561 2.791354 13.831640 2.413485 13.355785 2.413491 15.171706 1.404721 14.738136 1.404364 15.586472 0.000000 9.658900 10.749947 9.244883 10.582068 2.172696 2.767902 2.819783 3.951286 8.852828 10.051045 1.113608 2.790577 2.191952 3.369080 3.913126 4.498090 5.006593 5.885854 6.108065 6.830992 5.334504 6.525135 7.258265 8.142693 6.618734 7.887323 7.471261 8.599458 0.000000 9.208011 11.320406 8.459317 11.400524 2.145604 3.444242 2.494660 4.628713 8.251494 10.742098 1.115162 3.449742 2.185290 3.928346 3.802313 5.017187 4.660259 6.486563 5.987626 7.225183 4.573415 7.362236 6.998172 8.607863 5.830323 8.724047 6.923351 9.269388 1.794637 0.000000 8.813873 11.628385 9.002416 10.975157 2.149385 3.436711 2.727650 4.491412 8.278721 10.719499 3.452576 1.112440 3.924636 2.172414 2.649278 5.707511 4.071796 6.868680 4.721162 8.107421 5.102466 7.003464 6.100188 9.264029 6.401259 8.312080 6.815602 9.347027 3.804967 4.280559 0.000000 9.421209 10.959398 9.546232 10.311640 2.172808 2.769933 2.943350 3.861650 8.859584 10.045695 2.792803 1.113590 3.370967 2.191497 3.269934 4.986457 4.672454 6.155435 5.374148 7.423029 5.613892 6.287339 6.733156 8.582683 6.927190 7.618642 7.401414 8.660345 2.629080 3.803644 1.793612 0.000000 10.959215 9.421266 10.311474 9.546296 2.769812 2.172816 3.861509 2.943389 10.045517 8.859650 2.191499 3.370817 1.113585 2.792710 4.986296 3.270034 6.155261 4.672544 7.422856 5.374240 6.287174 5.613958 8.582503 6.733241 7.618474 6.927252 8.660173 7.401480 3.114820 2.496163 4.176637 4.077366 0.000000 11.628385 8.813867 10.975087 9.002427 3.436699 2.149403 4.491387 2.727652 10.719463 8.278726 2.172427 3.924696 1.112433 3.452574 5.707505 2.649259 6.868654 4.071792 8.107434 4.721123 7.003393 5.102489 9.264030 6.100164 8.312010 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8.282785 10.819548 3.431701 1.103133 3.914824 2.155718 2.649216 5.723889 4.054058 6.905671 4.679667 8.188416 5.145833 7.044913 6.078514 9.370622 6.442154 8.379767 6.821754 9.439171 3.835234 4.202706 0.000000 9.591285 11.046146 9.660863 10.423790 2.139388 2.849088 3.016138 3.881278 8.953222 10.099158 2.845514 1.111744 3.434068 2.193807 3.328164 5.019026 4.728755 6.184544 5.506629 7.423780 5.639840 6.386598 6.871823 8.603545 6.975289 7.717073 7.493670 8.715804 2.723340 3.823746 1.796382 0.000000 11.046160 9.591299 10.423805 9.660877 2.849087 2.139388 3.881279 3.016139 10.099157 8.953222 2.193807 3.434067 1.111744 2.845514 5.019027 3.328165 6.184545 4.728756 7.423780 5.506629 6.386598 5.639841 8.603544 6.871823 7.717073 6.975290 8.715803 7.493670 3.095952 2.470718 4.196373 4.162041 0.000000 11.803527 8.843134 11.094330 9.078419 3.418999 2.125718 4.499868 2.725170 10.819548 8.282782 2.155718 3.914824 1.103133 3.431701 5.723890 2.649214 6.905672 4.054055 8.188416 4.679664 7.044913 5.145831 9.370622 6.078512 8.379767 6.442152 9.439172 6.821752 2.409654 2.564508 4.934622 4.196374 1.796382 0.000000 11.393654 9.359381 11.507770 8.541791 3.425978 2.088026 4.648535 2.440376 10.785087 8.320937 3.885839 2.185870 3.413747 1.101313 5.048868 3.765520 6.505297 4.657654 7.234576 6.041465 7.429766 4.560474 8.633200 7.079103 8.794393 5.854010 9.314384 6.983229 4.145401 4.912065 2.564508 2.470718 3.823746 4.202706 0.000000 10.697014 9.963112 10.645817 9.398609 2.799458 2.129843 3.931545 2.895392 10.009172 9.035960 3.369417 2.173369 2.825629 1.111615 4.458467 4.008529 5.829641 5.128737 6.683937 6.359198 6.599267 5.359576 8.020941 7.522391 7.946224 6.689121 8.562000 7.647968 4.084167 4.145403 2.409654 3.095952 2.723341 3.835235 1.794447 0.000000 6.836028 13.696830 7.172588 13.071572 2.684881 5.080331 2.145747 6.315160 6.310209 12.753765 4.096029 2.661934 5.125131 4.056643 1.103334 7.441372 2.190682 8.725520 2.663169 9.933130 3.493253 8.984303 4.065931 11.181914 4.650772 10.339356 4.861614 11.349410 4.423504 4.482556 2.036186 2.986463 5.359822 6.083959 4.577799 4.214046 0.000000 13.696830 6.836028 13.071572 7.172589 5.080329 2.684880 6.315159 2.145747 12.753763 6.310209 4.056640 5.125130 2.661933 4.096029 7.441371 1.103334 8.725519 2.190683 9.933129 2.663170 8.984300 3.493253 11.181913 4.065931 10.339353 4.650773 11.349408 4.861614 4.214042 4.577796 6.083958 5.359820 2.986464 2.036182 4.482556 4.423505 7.613849 0.000000 4.836044 16.076358 5.771531 15.378674 4.960264 7.477720 4.020342 8.707727 4.653333 15.110457 6.291036 5.050741 7.439425 6.415516 2.699627 9.838981 2.185739 11.120184 1.096532 12.331234 3.451083 11.336345 2.165179 13.578703 3.927953 12.673015 3.419774 13.720485 6.560414 6.452274 4.311288 5.243807 7.592846 8.371116 6.849809 6.464419 2.398714 9.985942 0.000000 16.076358 4.836044 15.378674 5.771532 7.477719 4.960264 8.707725 4.020342 15.110456 4.653332 6.415514 7.439425 5.050740 6.291036 9.838981 2.699627 11.120184 2.185739 12.331233 1.096532 11.336343 3.451083 13.578702 2.165179 12.673013 3.927953 13.720484 3.419774 6.464416 6.849807 8.371115 7.592846 5.243807 4.311285 6.452274 6.560415 9.985943 2.398715 12.368308 0.000000 5.782977 15.008315 4.849249 14.938364 3.830133 6.535011 2.555472 7.893857 4.665479 14.320212 4.303350 5.083499 5.645249 6.250835 2.743550 8.568677 2.174499 10.028124 3.441164 10.875470 1.093559 10.774162 3.932285 12.266297 2.173954 12.172255 3.429775 12.846749 4.703749 3.699599 5.148466 5.470475 5.663787 6.245947 7.191694 6.289536 3.830787 8.225187 4.346262 10.532844 0.000000 15.008318 5.782977 14.938366 4.849250 6.535011 3.830133 7.893857 2.555472 14.320213 4.665479 6.250833 5.645249 5.083498 4.303350 8.568678 2.743550 10.028125 2.174499 10.875472 3.441164 10.774162 1.093559 12.266299 3.932285 12.172256 2.173953 12.846750 3.429775 6.289533 7.191693 6.245947 5.663787 5.470476 5.148464 3.699599 4.703750 8.225189 3.830787 10.532846 4.346262 10.328920 0.000000 2.429396 18.440011 3.973849 17.835978 7.040430 9.749474 5.851382 11.038494 2.688387 17.517174 8.216804 7.412923 9.486990 8.793150 4.680874 12.094723 3.466555 13.435711 2.189204 14.579728 3.931585 13.750080 1.093093 15.873679 3.450842 15.107124 2.169210 16.104051 8.478012 8.116449 6.755421 7.604843 9.561095 10.350191 9.315276 8.777838 4.768408 12.117529 2.521607 14.516057 5.025076 12.987642 0.000000 18.440012 2.429396 17.835977 3.973849 9.749473 7.040429 11.038493 5.851382 17.517172 2.688387 8.793149 9.486990 7.412922 8.216804 12.094723 4.680874 13.435710 3.466555 14.579728 2.189204 13.750078 3.931585 15.873679 1.093093 15.107122 3.450842 16.104050 2.169210 8.777835 9.315273 10.350191 9.561096 7.604843 6.755419 8.116449 8.478012 12.117531 4.768409 14.516057 2.521607 12.987640 5.025076 16.768238 0.000000 3.974648 17.533252 2.428464 17.472633 6.308326 9.061001 4.972333 10.423039 2.688923 16.856016 6.831445 7.445800 8.172594 8.685823 4.713430 11.101949 3.462736 12.562706 3.924176 13.388006 2.185429 13.304990 3.448672 14.783504 1.093245 14.704255 2.170074 15.382246 7.153431 6.176018 7.326459 7.772416 8.131085 8.738534 9.580434 8.662123 5.631464 10.730128 5.020688 13.005533 2.537053 12.836291 4.332897 15.481492 0.000000 17.533255 3.974649 17.472635 2.428465 9.061001 6.308325 10.423039 4.972333 16.856017 2.688923 8.685822 8.172594 7.445799 6.831445 11.101951 4.713430 12.562707 3.462736 13.388008 3.924176 13.304990 2.185429 14.783506 3.448672 14.704255 1.093245 15.382248 2.170074 8.662120 9.580433 8.738534 8.131086 7.772417 7.326457 6.176018 7.153431 10.730131 5.631464 13.005536 5.020688 12.836291 2.537053 15.481494 4.332897 15.353418 0.000000 1.2079825 0.0317581 0.0310065 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= 265 265 265 267 267 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 108522 LenC2= 13665 LenP2D= 42315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.79D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 259 260 260 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1323.58362664637 -1323.79753054965 -0.213903903281 -1324.09821332291 -0.300682773259 -1323.53345559481 0.564757728098 -1324.12920381663 -0.595748221823 -1324.18411976819 -0.054915951558 -1324.18463331352 -0.000513545334 -1324.18469921536 -0.000065901842 -1324.18470594553 -0.000006730171 -1324.18465033738 0.000055608150 -1324.18464219532 0.000008142062 -1324.18465241195 -0.000010216626 -1324.18465416280 -0.000001750854 -1324.18465489837 -0.000000735564 -1324.18465492456 -0.000000026193 -1324.18465492855 -0.000000003987 -1324.18465492864 -0.000000000091 -1324.18465492875 -0.000000000109 -1324.18465493 18 1.319517844680e+03 -7.509214866585e+03 2.655581657360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83850513e-04 4.03701995e-05 4.61954416e-05 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 8 8 8 8 7 7 7 7 7 7 6 6 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 1 1 0.058297824 0.069128281 0.035781624 -0.058295852 -0.069124015 -0.035793007 0.026396395 -0.084950665 -0.039473891 -0.026399725 0.084947155 0.039482449 -0.026119673 -0.005345050 0.018974320 0.026111521 0.005343950 -0.018979674 0.014226842 -0.008256941 -0.008790815 -0.014217063 0.008258764 0.008793945 -0.069874015 0.013417750 0.003012729 0.069876950 -0.013418833 -0.003010754 0.001353285 -0.001860707 -0.010609516 0.003012336 0.005435046 -0.008742983 -0.003010657 -0.005430529 0.008749206 -0.001353264 0.001860897 0.010612123 0.015795703 0.000622149 0.001813268 -0.015801477 -0.000626154 -0.001816292 -0.018458779 0.007317084 0.004019473 0.018463419 -0.007317548 -0.004018247 0.000330155 0.004069303 -0.000177540 -0.000334477 -0.004069015 0.000177545 -0.003473547 -0.009905726 -0.003406967 0.003471749 0.009906684 0.003407953 0.013034425 0.007701273 0.004072431 -0.013030022 -0.007701252 -0.004073405 0.006330299 -0.011047694 -0.004396614 -0.006328592 0.011047089 0.004397213 -0.007867162 0.002475037 0.001092018 0.007863846 -0.002474364 -0.001091510 -0.000076169 0.003106787 -0.001912931 -0.000848607 0.009388677 0.000745225 -0.002838990 -0.005098605 -0.000436441 0.000571038 -0.002891580 -0.001266580 -0.000570186 0.002891014 0.001264867 0.002837083 0.005096799 0.000440204 0.000850799 -0.009388641 -0.000749510 0.000074493 -0.003107757 0.001910428 -0.004180098 0.003319175 0.000685647 0.004180609 -0.003317215 -0.000684749 -0.002059873 0.003379899 0.001488122 0.002060591 -0.003379915 -0.001488505 -0.001652666 0.001131016 0.000309521 0.001652465 -0.001131145 -0.000310231 0.000104243 -0.001805647 -0.000740359 -0.000105001 0.001805406 0.000740206 0.000659295 0.001719366 0.000563011 -0.000659471 -0.001719603 -0.000563011 0.084950665 0.019838808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.22055709579 -1324.22058817464 -0.000031078852 -1324.22058639798 0.000001776657 -1324.22058869729 -0.000002299307 -1324.22058879959 -0.000000102298 -1324.22058893343 -0.000000133842 -1324.22058895979 -0.000000026364 -1324.22058896231 -0.000000002522 -1324.22058896243 -0.000000000114 -1324.22058896248 -0.000000000056 -1324.22058896 10 1.318219080926e+03 -7.463832611365e+03 2.633702769698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.000017056 -0.000012304 -0.000010225 -0.000007714 0.000012311 0.000010190 0.000007831 -0.000015393 0.000014430 0.000005668 0.000015399 -0.000014465 -0.000005574 -0.000006271 -0.000023178 -0.000009843 0.000006260 0.000023165 0.000009897 -0.000002769 0.000023817 0.000007098 0.000002785 -0.000023862 -0.000007035 364.23039999999975 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000268373 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.23039999999975 0 1 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9992.inp" -scrdir="/scratch/" chk=000268373-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 000268373 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 16 16 16 16 14 14 14 14 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 2 2 0 0 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 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 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| 0.000423 0.000113 0.067526 0.025405 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.739696e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2187.6901845414 316 744 316 100 100 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 46 46 46 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 0 0 0 0 0 0 364.23039999999975 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 20.265690 0.000000 2.283680 19.835840 0.000000 19.835841 2.283680 19.663503 0.000000 8.725338 11.543420 8.423845 11.242708 0.000000 11.543422 8.725337 11.242710 8.423844 2.840065 0.000000 7.405821 12.884215 7.057983 12.609981 1.367925 4.202605 0.000000 12.884218 7.405821 12.609984 7.057984 4.202605 1.367925 5.567786 0.000000 1.294612 19.420734 1.294481 19.108711 7.895451 10.732507 6.541310 12.091454 0.000000 19.420736 1.294613 19.108712 1.294481 10.732507 7.895451 12.091454 6.541310 18.627500 0.000000 9.699526 10.747865 9.114463 10.700540 1.475057 2.470959 2.384783 3.749850 8.754686 10.054640 0.000000 9.372081 11.039958 9.384674 10.470054 1.482594 2.490462 2.529172 3.670274 8.698680 10.109023 2.498802 0.000000 11.039961 9.372081 10.470057 9.384674 2.490462 1.482594 3.670274 2.529172 10.109023 8.698679 1.540109 2.955503 0.000000 10.747873 9.699531 10.700547 9.114469 2.470959 1.475056 3.749851 2.384784 10.054640 8.754686 2.914943 1.540108 2.498802 0.000000 6.465800 13.825647 6.477108 13.378331 2.361317 5.105211 1.326153 6.430199 5.759973 12.958418 3.622566 2.939269 4.830550 4.327988 0.000000 13.825648 6.465800 13.378332 6.477108 5.105210 2.361316 6.430198 1.326152 12.958417 5.759973 4.327986 4.830549 2.939268 3.622566 7.430479 0.000000 5.038385 15.228663 5.035855 14.829540 3.693994 6.506599 2.414935 7.849628 4.296033 14.386953 4.778602 4.403143 6.076864 5.775972 1.464337 8.798304 0.000000 15.228665 5.038385 14.829541 5.035855 6.506599 3.693993 7.849627 2.414934 14.386952 4.296034 5.775971 6.076863 4.403142 4.778602 8.798304 1.464337 10.192981 0.000000 4.179547 16.268210 4.800933 15.717884 4.854089 7.566042 3.699610 8.864942 3.772192 15.363484 6.062380 5.261647 7.311412 6.653583 2.493239 9.907772 1.426627 11.255547 0.000000 16.268211 4.179548 15.717885 4.800934 7.566041 4.854089 8.864941 3.699610 15.363483 3.772192 6.653582 7.311413 5.261646 6.062381 9.907772 2.493240 11.255548 1.426628 12.391463 0.000000 4.806198 15.690273 4.178518 15.485534 4.247751 7.065744 2.883494 8.433310 3.775134 14.939055 4.995574 5.289995 6.349692 6.574787 2.532033 9.226589 1.428833 10.669677 2.456533 11.604945 0.000000 15.690275 4.806198 15.485536 4.178519 7.065744 4.247751 8.433310 2.883493 14.939055 3.775134 6.574786 6.349692 5.289994 4.995575 9.226590 2.532033 10.669677 1.428833 11.604946 2.456533 11.307974 0.000000 2.775708 17.613238 3.651921 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8.697021 8.584221 4.285405 11.519563 2.821431 12.940131 2.424918 13.941053 2.429646 13.471859 1.413453 15.298457 1.417163 14.865977 0.000000 17.976577 2.377145 17.639106 2.376472 9.274961 6.439493 10.630782 5.093681 17.169054 1.474606 8.584220 8.697021 7.224149 7.349736 11.519563 4.285404 12.940131 2.821430 13.941053 2.424917 13.471858 2.429646 15.298457 1.413453 14.865976 1.417163 15.713626 0.000000 9.963095 10.696992 9.398591 10.645796 2.129843 2.799457 2.895391 3.931542 9.035960 10.009170 1.111614 2.825628 2.173369 3.369416 4.008528 4.458463 5.128737 5.829638 6.359197 6.683934 5.359575 6.599263 7.522391 8.020938 6.689121 7.946221 7.647969 8.561996 0.000000 9.359379 11.393648 8.541788 11.507764 2.088026 3.425977 2.440376 4.648534 8.320937 10.785084 1.101313 3.413746 2.185869 3.885839 3.765520 5.048866 4.657654 6.505295 6.041465 7.234573 4.560474 7.429764 7.079103 8.633197 5.854011 8.794391 6.983229 9.314381 1.794447 0.000000 8.843141 11.803529 9.078425 11.094332 2.125718 3.418999 2.725172 4.499868 8.282784 10.819548 3.431702 1.103133 3.914824 2.155718 2.649216 5.723890 4.054058 6.905672 4.679666 8.188416 5.145833 7.044913 6.078514 9.370622 6.442154 8.379768 6.821754 9.439171 3.835234 4.202706 0.000000 9.591285 11.046146 9.660863 10.423790 2.139388 2.849088 3.016138 3.881279 8.953222 10.099158 2.845514 1.111744 3.434068 2.193807 3.328164 5.019026 4.728756 6.184545 5.506628 7.423780 5.639840 6.386598 6.871823 8.603544 6.975290 7.717073 7.493670 8.715803 2.723340 3.823746 1.796383 0.000000 11.046160 9.591300 10.423805 9.660877 2.849087 2.139388 3.881279 3.016139 10.099157 8.953222 2.193807 3.434067 1.111744 2.845515 5.019027 3.328165 6.184545 4.728757 7.423780 5.506629 6.386597 5.639841 8.603544 6.871823 7.717072 6.975290 8.715803 7.493670 3.095952 2.470718 4.196373 4.162041 0.000000 11.803527 8.843134 11.094329 9.078419 3.418999 2.125718 4.499868 2.725171 10.819548 8.282783 2.155718 3.914824 1.103133 3.431702 5.723890 2.649214 6.905672 4.054056 8.188416 4.679665 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1.096532 11.336342 3.451082 13.578701 2.165179 12.673013 3.927953 13.720483 3.419773 6.464416 6.849806 8.371115 7.592845 5.243807 4.311285 6.452274 6.560414 9.985942 2.398714 12.368307 0.000000 5.782976 15.008316 4.849249 14.938364 3.830134 6.535011 2.555472 7.893858 4.665478 14.320212 4.303350 5.083499 5.645250 6.250835 2.743549 8.568678 2.174499 10.028124 3.441163 10.875471 1.093558 10.774162 3.932284 12.266297 2.173953 12.172256 3.429775 12.846748 4.703750 3.699600 5.148466 5.470475 5.663788 6.245947 7.191694 6.289536 3.830786 8.225188 4.346261 10.532844 0.000000 15.008318 5.782977 14.938366 4.849250 6.535010 3.830133 7.893857 2.555472 14.320213 4.665479 6.250833 5.645249 5.083499 4.303350 8.568679 2.743550 10.028125 2.174499 10.875472 3.441164 10.774162 1.093559 12.266299 3.932285 12.172256 2.173954 12.846750 3.429775 6.289533 7.191692 6.245947 5.663787 5.470477 5.148465 3.699600 4.703750 8.225190 3.830787 10.532846 4.346262 10.328921 0.000000 2.429396 18.440012 3.973849 17.835978 7.040430 9.749474 5.851382 11.038495 2.688387 17.517174 8.216804 7.412924 9.486990 8.793150 4.680874 12.094723 3.466555 13.435711 2.189204 14.579728 3.931586 13.750080 1.093094 15.873679 3.450842 15.107124 2.169210 16.104051 8.478012 8.116450 6.755421 7.604843 9.561096 10.350191 9.315276 8.777838 4.768408 12.117530 2.521607 14.516057 5.025076 12.987642 0.000000 18.440012 2.429397 17.835977 3.973849 9.749473 7.040430 11.038493 5.851381 17.517172 2.688388 8.793148 9.486989 7.412922 8.216804 12.094723 4.680874 13.435711 3.466555 14.579727 2.189204 13.750078 3.931585 15.873678 1.093093 15.107122 3.450841 16.104050 2.169210 8.777835 9.315273 10.350191 9.561096 7.604843 6.755419 8.116449 8.478012 12.117530 4.768408 14.516057 2.521607 12.987640 5.025076 16.768238 0.000000 3.974648 17.533252 2.428464 17.472633 6.308326 9.061001 4.972334 10.423039 2.688923 16.856016 6.831445 7.445800 8.172594 8.685823 4.713430 11.101950 3.462736 12.562707 3.924176 13.388007 2.185430 13.304990 3.448672 14.783504 1.093245 14.704255 2.170075 15.382246 7.153431 6.176018 7.326459 7.772417 8.131085 8.738533 9.580435 8.662123 5.631464 10.730129 5.020689 13.005533 2.537052 12.836292 4.332897 15.481492 0.000000 17.533255 3.974649 17.472635 2.428465 9.061000 6.308325 10.423038 4.972332 16.856016 2.688923 8.685822 8.172593 7.445798 6.831445 11.101950 4.713430 12.562707 3.462735 13.388007 3.924176 13.304989 2.185429 14.783505 3.448672 14.704255 1.093244 15.382247 2.170074 8.662120 9.580432 8.738534 8.131085 7.772417 7.326457 6.176018 7.153430 10.730130 5.631464 13.005535 5.020688 12.836291 2.537052 15.481494 4.332897 15.353417 0.000000 C18H18N6O4 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 0 0 0 0 0 0 364.23039999999975 AuxInfo=1/0/N:19,21,20,22,23,25,24,26,11,12,13,14,15,16,17,18,27,28,7,8,5,6,9,10,1,3,2,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,25.1,26.1,27.1,28.1/rA:46O1O1O1O1NNN2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s1s3;s2s4;s5;s5;s6s11;s6s12;s7;s8;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s9s23s25;s10s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2079825 0.0317581 0.0310065 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= 20910 NPrTT= 108522 LenC2= 13665 LenP2D= 42315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.79D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 260 260 263 263 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1323.57749313092 -1323.79656862668 -0.219075495756 -1324.12720157324 -0.330632946559 -1323.61821009753 0.508991475708 -1324.17636874218 -0.558158644651 -1324.21956986810 -0.043201125923 -1324.22026816574 -0.000698297637 -1324.22057790087 -0.000309735134 -1324.22071545473 -0.000137553858 -1324.22072956204 -0.000014107303 -1324.22047823440 0.000251327637 -1324.22048036743 -0.000002133034 -1324.22047848528 0.000001882156 -1324.22048130933 -0.000002824049 -1324.22048165898 -0.000000349655 -1324.22048169588 -0.000000036895 -1324.22048170221 -0.000000006336 -1324.22048170245 -0.000000000239 -1324.22048170241 0.000000000041 -1324.22048170 19 1.318219789301e+03 -7.463833569241e+03 2.633703113696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 530000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.08D+03 4.69D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.15D+03 6.30D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.60D+00 1.76D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 2.88D-03 5.80D-03. 105 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 6.25D-07 7.45D-05. 24 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.14D-10 1.26D-06. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 2.38D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 683 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 380.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 784.859 -0.632 245.840 11.893 1.609 112.109 1522.671 -46.684 638.673 23.923 8.783 176.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5268.500S Thu Mar 1 14:40:00 2018 -18.79201 -18.79201 -18.79187 -18.79187 -14.20313 -14.20313 -14.08916 -14.08915 -14.06718 -14.06718 -9.97801 -9.97801 -9.97405 -9.97405 -9.97279 -9.97279 -9.95833 -9.95832 -9.95155 -9.95155 -9.93899 -9.93899 -9.93714 -9.93714 -9.93647 -9.93647 -9.93058 -9.93058 -1.10013 -1.10012 -0.97603 -0.96367 -0.94456 -0.94456 -0.84251 -0.82180 -0.81486 -0.79456 -0.75525 -0.75100 -0.74044 -0.70753 -0.70723 -0.69574 -0.66370 -0.65078 -0.63287 -0.60344 -0.58284 -0.58260 -0.57314 -0.54588 -0.54008 -0.52387 -0.51440 -0.50033 -0.49252 -0.49118 -0.47999 -0.47198 -0.46931 -0.46107 -0.46107 -0.45231 -0.44550 -0.44526 -0.43886 -0.43871 -0.41888 -0.41829 -0.41327 -0.41292 -0.40313 -0.40287 -0.39796 -0.37885 -0.37799 -0.37432 -0.36820 -0.36742 -0.35906 -0.35754 -0.34563 -0.33590 -0.32933 -0.32909 -0.27689 -0.27224 -0.26324 -0.26322 -0.25860 -0.25517 -0.25440 -0.25439 -0.24980 -0.24955 -0.23092 -0.23092 -0.21123 -0.20482 -0.13584 -0.13512 -0.08578 -0.08481 -0.06386 -0.06378 -0.01313 -0.01255 0.02867 0.04523 0.04974 0.05646 0.06074 0.06178 0.06951 0.07203 0.08344 0.08378 0.08853 0.10155 0.10155 0.10547 0.10634 0.10802 0.11503 0.12783 0.12878 0.13326 0.13946 0.14231 0.14574 0.14849 0.14957 0.15345 0.15709 0.15791 0.15989 0.17291 0.17864 0.17930 0.18419 0.18916 0.19364 0.19913 0.20473 0.21920 0.22553 0.23575 0.24158 0.24182 0.24868 0.24999 0.25792 0.25843 0.26097 0.27094 0.28362 0.28389 0.28694 0.28911 0.29773 0.30833 0.30996 0.31014 0.31555 0.31648 0.31953 0.32679 0.32910 0.33502 0.33546 0.33916 0.34261 0.35045 0.35439 0.36205 0.36227 0.36367 0.36925 0.37020 0.37912 0.38615 0.38656 0.39148 0.39518 0.39843 0.40355 0.41415 0.41536 0.41791 0.42510 0.42761 0.45253 0.45474 0.46929 0.46942 0.47380 0.48281 0.49187 0.49216 0.50050 0.50230 0.51343 0.52621 0.53877 0.54292 0.54488 0.55211 0.55959 0.56168 0.56736 0.59207 0.59983 0.60040 0.61912 0.62648 0.62654 0.63207 0.63899 0.64256 0.65387 0.67595 0.68105 0.68411 0.68492 0.68812 0.70338 0.71431 0.73407 0.73655 0.73915 0.73950 0.79154 0.79624 0.80136 0.81889 0.82818 0.85284 0.85788 0.86196 0.88140 0.88841 0.89029 0.89148 0.89956 0.91057 0.93382 0.93404 0.94147 0.94454 0.97165 0.98629 0.99200 0.99934 1.01661 1.02316 1.02742 1.04449 1.06017 1.06585 1.06963 1.08617 1.09548 1.11694 1.15056 1.16319 1.16416 1.17208 1.21181 1.21256 1.21976 1.24800 1.25117 1.29978 1.31295 1.37999 1.38129 1.38171 1.39979 1.43800 1.43804 1.46076 1.53821 1.54620 1.55067 1.57242 1.74556 1.74593 22.24951 22.25653 22.44575 22.49368 22.49494 22.50715 22.54795 22.54817 22.55841 22.57413 22.57666 22.61685 22.65668 22.65688 22.70077 22.70168 22.75077 22.75098 31.35027 31.35070 31.38748 31.39176 31.51958 31.54666 41.45594 41.45604 41.56020 41.56028 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 41 42 43 44 45 46 O O O O N N N N N N C C 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 H H -0.220579 -0.220579 -0.219312 -0.219312 -0.108659 -0.108659 -0.006096 -0.006096 0.023262 0.023262 -0.356775 -0.357028 -0.357028 -0.356775 -0.377411 -0.377411 0.467802 0.467802 -0.374294 -0.374294 -0.354982 -0.354982 -0.360056 -0.360056 -0.355683 -0.355684 0.377567 0.377567 0.227236 0.250816 0.221902 0.242201 0.242201 0.221902 0.250816 0.227236 0.207378 0.207377 0.230775 0.230775 0.272182 0.272181 0.285497 0.285497 0.284257 0.284258 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 25 26 27 28 O O O O N N N N N N C C C C C C C C C C C C C C C C C C -0.220579 -0.220579 -0.219312 -0.219312 -0.108659 -0.108659 -0.006096 -0.006096 0.023262 0.023262 0.121277 0.107076 0.107075 0.121277 -0.170033 -0.170034 0.467802 0.467802 -0.143519 -0.143519 -0.082800 -0.082800 -0.074559 -0.074559 -0.071426 -0.071426 0.377567 0.377567 0.00000 1.03503840e-06 -5.21542442e-06 1.09117531e-04 7.84858590e+02 -6.31646391e-01 2.45840085e+02 1.18930764e+01 1.60887754e+00 1.12108731e+02 -8.1552 -3.4168 -0.0013 -0.0004 0.0015 1.4423 8.5870 20.1590 26.4731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5870 20.1590 26.4731 32.7325 45.5803 57.1179 57.1277 73.5331 74.8592 85.0206 121.6103 136.4141 159.6609 172.8892 206.5278 207.0361 228.3673 238.3970 288.7992 292.8974 314.1262 315.4752 323.7828 343.1240 356.3255 382.8106 415.0821 415.1563 436.5818 456.7836 476.1867 494.9385 504.1051 504.8983 518.4547 533.3414 539.8002 609.4613 626.3375 626.8352 659.5567 666.0609 667.3076 668.2691 741.2459 741.3055 747.7262 767.7542 784.3194 791.6694 827.5297 839.4411 839.5184 862.3458 863.9893 867.3569 871.9602 897.6933 898.0557 968.5204 983.9714 988.2362 988.2537 999.0159 999.1942 1006.7231 1006.7348 1021.7605 1044.0840 1058.7503 1094.3050 1094.7233 1107.0535 1109.7915 1131.8022 1149.3619 1152.8141 1173.2872 1173.7496 1195.6401 1218.3612 1221.4589 1227.0161 1238.9367 1245.3209 1274.3499 1290.7617 1295.9125 1296.9738 1308.1628 1340.6155 1344.4207 1351.5166 1354.3795 1360.1725 1368.0757 1379.2847 1382.2743 1411.0134 1411.8457 1426.3006 1426.4836 1455.0372 1458.2925 1464.3345 1469.0549 1482.5494 1482.8255 1551.1730 1555.1929 1585.2232 1585.8196 1610.3201 1610.9742 2941.5148 2943.2586 2952.4763 2955.6861 3032.6745 3032.6929 3068.3614 3068.4132 3095.2746 3095.7699 3132.4643 3132.4737 3163.7786 3163.7828 3181.8036 3181.8079 3185.3978 3185.4017 8.5389 7.8378 5.9325 7.7443 4.4245 6.5007 7.3892 6.1316 5.2795 5.5947 8.6463 6.0064 4.8276 5.1183 2.4292 7.3317 6.5545 3.4297 4.1930 4.1739 3.2977 3.0685 3.1589 5.5900 3.8955 5.8304 2.9516 2.9538 6.7150 3.2495 6.1365 6.2061 3.1761 3.4189 5.7443 6.2960 5.0249 2.7285 6.9424 7.1170 6.9515 4.3754 4.7896 4.3117 4.3168 4.3116 5.6789 5.2427 7.4048 5.0597 1.6570 1.3444 1.3391 1.9166 1.4242 2.3160 3.4033 1.6805 1.6808 2.2644 2.3452 1.3548 1.3551 2.9873 2.9657 1.3437 1.3437 2.4433 1.6931 2.4166 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