Gaussian 09 GINC-KIMIK2034 CBGUSER 000201680 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6278999999998 0 1 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26738.inp" -scrdir="/scratch/" chk=000201680.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 000201680 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 35 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 22 22 22 21 9 18 12 22 15 23 37 23 8 15 25 9 10 11 13 24 12 26 13 27 15 16 17 19 28 20 29 23 30 31 21 32 21 33 34 35 36 1.7262 1.4037 1.4343 1.3763 1.4489 1.2198 1.3714 0.997 1.2075 1.4247 1.4026 1.0351 1.4193 1.4071 1.3899 1.3947 1.1001 1.4078 1.0868 1.4023 1.0867 1.499 1.4043 1.4015 1.3963 1.0937 1.3976 1.096 1.5175 1.1129 1.1077 1.3974 1.0899 1.3966 1.0898 1.0939 1.0982 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 23 8 8 15 7 7 9 2 2 8 8 8 13 9 9 12 3 3 11 10 10 12 15 15 16 4 4 7 14 14 19 14 14 20 2 2 2 23 23 30 16 16 21 17 17 21 1 1 19 3 3 3 34 34 35 5 5 6 2 3 5 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 18 22 37 15 25 25 9 10 10 8 11 11 13 24 24 12 26 26 11 13 13 12 27 27 16 17 17 7 14 14 19 28 28 20 29 29 23 30 31 30 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 6 18 18 115.5388 117.7311 113.2177 125.295 114.7361 119.8882 118.2743 123.8922 117.8334 116.6819 120.5202 122.5954 120.8417 119.4472 119.7103 117.6486 122.0468 120.2783 112.6459 125.862 121.492 119.5738 119.1551 121.2711 117.5064 121.9921 120.4662 122.638 122.9492 114.392 120.0708 119.6479 120.2791 119.926 120.6038 119.47 108.8415 103.2223 112.8404 110.4296 111.6388 109.5557 118.5438 120.7139 120.7416 118.7082 120.5566 120.7352 118.8546 118.8665 122.2787 110.3696 101.6569 110.3503 110.9565 112.0378 111.0119 120.4789 108.7651 130.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 22 22 12 12 12 37 37 15 15 25 25 8 8 25 25 7 7 10 10 7 7 9 9 2 2 8 8 8 8 24 24 9 9 26 26 3 3 11 11 16 16 17 17 15 15 17 17 15 15 16 16 14 14 28 28 14 14 29 29 2 2 30 30 31 31 16 16 32 32 17 17 33 33 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 18 18 18 12 12 22 22 22 23 23 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 21 8 11 23 30 31 11 13 34 35 36 6 18 9 10 9 10 4 14 4 14 2 11 2 11 13 24 13 24 12 26 12 26 12 27 12 27 3 13 3 13 10 27 10 27 4 7 4 7 19 28 19 28 20 29 20 29 21 32 21 32 21 33 21 33 5 6 5 6 5 6 1 20 1 20 1 19 1 19 -118.9339 66.1049 92.5761 -150.0987 -31.9309 178.4518 -1.6621 -61.5242 -179.3089 62.8509 -0.1698 -179.1213 -177.3994 2.5256 5.8911 -174.1839 3.0044 -178.6106 179.5572 -2.0578 6.5626 -178.5899 -173.367 1.4805 178.8013 -0.8834 -1.2734 179.0419 173.8599 -4.2768 -0.7954 -178.932 0.4318 -179.666 -179.8844 0.0178 179.7813 -0.1104 -2.0476 178.0607 -179.5888 0.5111 0.2879 -179.6122 41.5759 -136.8034 -136.2691 45.3516 -178.8327 0.6358 -0.9531 178.5153 178.4872 -1.369 0.7049 -179.1513 0.5401 -179.769 -178.925 0.7659 -0.056 179.9756 179.8019 -0.1665 -172.1984 8.9943 75.1574 -103.6499 -46.9859 134.2068 179.9908 0.1137 0.2999 -179.5772 179.7662 -0.3567 -0.2654 179.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11933 LenP2D= 37506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.52D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00313 0.00473 0.01026 0.01166 0.01352 0.01567 0.01691 0.01732 0.01898 0.01994 0.02024 0.02036 0.02046 0.02065 0.02085 0.02090 0.02097 0.02108 0.02114 0.02119 0.02127 0.02129 0.02130 0.02139 0.02160 0.02635 0.03941 0.04282 0.04841 0.06579 0.07664 0.09945 0.10598 0.11250 0.14297 0.15496 0.15734 0.15922 0.15999 0.16000 0.16001 0.16005 0.16010 0.16066 0.16149 0.16216 0.16334 0.21308 0.21968 0.22307 0.22735 0.23274 0.23522 0.23639 0.24360 0.24465 0.24782 0.24860 0.24996 0.25206 0.25299 0.26039 0.26784 0.27742 0.30616 0.30939 0.31843 0.32378 0.32854 0.33262 0.33834 0.33888 0.34232 0.34375 0.34397 0.34458 0.34830 0.34889 0.35227 0.35261 0.38603 0.39927 0.40622 0.41386 0.41679 0.41932 0.42315 0.43671 0.44050 0.44515 0.45103 0.45389 0.45510 0.45920 0.46157 0.46700 0.47857 0.48638 0.49745 0.49857 0.57559 0.81830 0.87682 1.05276 RFO step: Lambda=-4.37080323D-08. 1 2 3 0.00157873 0.00000131 0.00000000 0.00000079 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.44708 2.68425 2.74575 2.65359 2.76894 2.40841 2.63201 1.88110 2.35483 2.67559 2.62732 1.93994 2.69913 2.67561 2.64667 2.67055 2.06217 2.67910 2.06771 2.67466 2.06632 2.85018 2.68195 2.68524 2.66212 2.06831 2.66877 2.06985 2.88762 2.08815 2.09269 2.66321 2.06660 2.66087 2.06657 2.09237 2.07828 2.09250 2.07073 2.04571 1.92780 2.22394 1.97927 2.07997 2.03412 2.19218 2.05669 2.00695 2.14288 2.13207 2.10648 2.06604 2.11064 2.07800 2.12522 2.07940 2.00545 2.18407 2.09358 2.09929 2.07100 2.11289 2.03492 2.16835 2.07960 2.14638 2.11362 2.02312 2.11281 2.06046 2.10989 2.10068 2.12745 2.05462 1.88877 1.92167 1.95693 1.90242 1.90010 1.89326 2.06807 2.11126 2.10386 2.07706 2.10374 2.10236 2.07892 2.07625 2.12799 1.94169 1.83503 1.94220 1.91578 1.91266 1.91512 2.15689 1.91434 2.21195 -2.33348 0.86151 2.16860 -2.03689 0.07268 3.11122 -0.01668 -1.05647 -3.12920 1.08178 -0.01269 3.12445 -3.10622 0.05651 0.03095 -3.08952 0.06378 -3.09020 -3.07315 0.05605 0.09005 -3.10458 -3.07097 0.01758 3.09858 -0.03459 -0.02164 3.12838 3.08515 -0.02005 0.00074 -3.10447 0.00774 -3.13513 3.14069 -0.00218 3.13924 -0.01528 -0.03777 3.09090 3.13845 -0.00184 0.01119 -3.12910 0.26129 -2.86816 -2.85348 0.30025 -3.13457 -0.00053 -0.01837 3.11568 3.12899 0.01989 0.01486 -3.09424 0.00719 -3.13535 -3.12665 0.01400 -0.00043 -3.13411 3.10999 -0.02368 2.99313 -0.15310 0.90330 -2.24293 -1.15891 1.97805 -3.14148 0.00781 0.00105 -3.13284 3.13812 -0.01116 -0.01138 3.12252 0.00005 0.00003 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00005 0.00000 -0.00002 -0.00001 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-0.00008 -0.00009 -0.00002 -0.00003 0.00084 0.00086 0.00101 0.00103 0.00016 0.00007 0.00000 -0.00010 -0.00020 -0.00024 -0.00003 -0.00007 0.00003 0.00008 0.00013 0.00018 0.00003 0.00010 0.00007 0.00013 -0.00040 -0.00031 -0.00045 -0.00037 -0.00043 -0.00034 -0.00002 -0.00002 -0.00007 -0.00008 -0.00001 -0.00001 -0.00007 -0.00007 0.00017 0.00003 -0.00004 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 0.00004 0.00000 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00015 -0.00003 0.00006 -0.00010 0.00004 -0.00007 0.00005 0.00003 -0.00009 0.00008 0.00001 -0.00002 -0.00004 0.00005 -0.00003 0.00009 -0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 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-0.00001 0.00003 0.00001 0.00127 0.00128 0.00143 0.00144 0.00008 0.00006 -0.00008 -0.00010 -0.00011 0.00001 0.00005 0.00017 0.00004 0.00007 0.00006 0.00009 0.00000 0.00007 -0.00011 -0.00005 -0.00011 -0.00012 -0.00016 -0.00017 -0.00015 -0.00016 -0.00003 0.00002 -0.00006 0.00000 0.00001 -0.00004 -0.00006 -0.00011 3.44724 2.68427 2.74564 2.65365 2.76895 2.40846 2.63201 1.88112 2.35482 2.67557 2.62727 1.93991 2.69908 2.67562 2.64667 2.67052 2.06218 2.67908 2.06770 2.67466 2.06629 2.85012 2.68188 2.68529 2.66216 2.06830 2.66876 2.06986 2.88757 2.08813 2.09271 2.66316 2.06658 2.66083 2.06655 2.09236 2.07827 2.09249 2.07077 2.04584 1.92770 2.22407 1.97922 2.07988 2.03413 2.19215 2.05671 2.00691 2.14294 2.13205 2.10648 2.06599 2.11068 2.07800 2.12525 2.07937 2.00538 2.18412 2.09360 2.09926 2.07100 2.11292 2.03505 2.16818 2.07965 2.14639 2.11359 2.02313 2.11277 2.06054 2.10985 2.10069 2.12734 2.05471 1.88882 1.92165 1.95691 1.90249 1.90003 1.89325 2.06802 2.11129 2.10387 2.07695 2.10379 2.10241 2.07885 2.07619 2.12812 1.94171 1.83505 1.94220 1.91576 1.91265 1.91511 2.15684 1.91442 2.21192 -2.33451 0.86045 2.16755 -2.03783 0.07171 3.11135 -0.01653 -1.05658 -3.12931 1.08167 -0.01293 3.12420 -3.10617 0.05661 0.03106 -3.08935 0.06436 -3.08963 -3.07264 0.05655 0.09012 -3.10447 -3.07096 0.01764 3.09850 -0.03482 -0.02166 3.12820 3.08515 -0.01993 0.00069 -3.10439 0.00772 -3.13513 3.14083 -0.00202 3.13926 -0.01527 -0.03787 3.09078 3.13846 -0.00185 0.01122 -3.12908 0.26256 -2.86688 -2.85205 0.30169 -3.13449 -0.00047 -0.01845 3.11558 3.12888 0.01990 0.01492 -3.09406 0.00723 -3.13528 -3.12659 0.01409 -0.00043 -3.13404 3.10988 -0.02373 2.99302 -0.15322 0.90314 -2.24310 -1.15906 1.97789 -3.14151 0.00784 0.00100 -3.13284 3.13813 -0.01121 -0.01144 3.12241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000012 0.008033 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.685189e-08 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 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 22 22 22 21 9 18 12 22 15 23 37 23 8 15 25 9 10 11 13 24 12 26 13 27 15 16 17 19 28 20 29 23 30 31 21 32 21 33 34 35 36 1.8241 1.4204 1.453 1.4042 1.4653 1.2745 1.3928 0.9954 1.2461 1.4159 1.3903 1.0266 1.4283 1.4159 1.4006 1.4132 1.0913 1.4177 1.0942 1.4154 1.0934 1.5083 1.4192 1.421 1.4087 1.0945 1.4123 1.0953 1.5281 1.105 1.1074 1.4093 1.0936 1.4081 1.0936 1.1072 1.0998 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 23 8 8 15 7 7 9 2 2 8 8 8 13 9 9 12 3 3 11 10 10 12 15 15 16 4 4 7 14 14 19 14 14 20 2 2 2 23 23 30 16 16 21 17 17 21 1 1 19 3 3 3 34 34 35 5 5 6 2 3 5 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 18 22 37 15 25 25 9 10 10 8 11 11 13 24 24 12 26 26 11 13 13 12 27 27 16 17 17 7 14 14 19 28 28 20 29 29 23 30 31 30 31 31 21 32 32 21 33 33 19 20 20 34 35 36 35 36 36 6 18 18 118.6441 117.2103 110.4546 127.4223 113.404 119.1733 116.5467 125.6029 117.8399 114.9897 122.7782 122.1586 120.6924 118.3752 120.9306 119.0606 121.7661 119.141 114.904 125.1381 119.9533 120.2805 118.6598 121.0597 116.5926 124.2375 119.1525 122.9785 121.1013 115.9163 121.0551 118.0559 120.8876 120.3599 121.8941 117.7209 108.2184 110.1036 112.1237 109.0004 108.8679 108.4757 118.4914 120.9665 120.542 119.0065 120.5354 120.4565 119.1134 118.9601 121.9251 111.2508 105.1397 111.2798 109.7659 109.5873 109.7283 123.5809 109.6834 126.7352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 22 22 12 12 12 37 37 15 15 25 25 8 8 25 25 7 7 10 10 7 7 9 9 2 2 8 8 8 8 24 24 9 9 26 26 3 3 11 11 16 16 17 17 15 15 17 17 15 15 16 16 14 14 28 28 14 14 29 29 2 2 30 30 31 31 16 16 32 32 17 17 33 2 2 2 2 2 3 3 3 3 3 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 9 9 18 18 18 12 12 22 22 22 23 23 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 21 21 21 21 21 21 21 8 11 23 30 31 11 13 34 35 36 6 18 9 10 9 10 4 14 4 14 2 11 2 11 13 24 13 24 12 26 12 26 12 27 12 27 3 13 3 13 10 27 10 27 4 7 4 7 19 28 19 28 20 29 20 29 21 32 21 32 21 33 21 33 5 6 5 6 5 6 1 20 1 20 1 19 1 -133.6987 49.3609 124.2518 -116.7053 4.1644 178.2597 -0.9557 -60.5314 -179.2898 61.9814 -0.7269 179.0176 -177.9731 3.2375 1.7732 -177.0162 3.6545 -177.0555 -176.0788 3.2112 5.1593 -177.8793 -175.9538 1.0075 177.5355 -1.9818 -1.2397 179.2429 176.7663 -1.1489 0.0423 -177.8729 0.4433 -179.6297 179.9482 -0.1248 179.8653 -0.8752 -2.1641 177.0954 179.8198 -0.1054 0.6411 -179.2841 14.971 -164.3334 -163.4923 17.2033 -179.5979 -0.0301 -1.0525 178.5152 179.2781 1.1399 0.8515 -177.2867 0.4119 -179.6423 -179.1436 0.8022 -0.0248 -179.5714 178.1896 -1.357 171.4938 -8.7718 51.7552 -128.5104 -66.4006 113.3337 -179.9937 0.4476 0.0603 -179.4984 179.801 -0.6397 -0.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6278999999998 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.438866 0.000000 12.326987 4.740950 0.000000 6.703308 4.948650 6.508991 0.000000 8.660067 3.589768 6.885490 6.865335 0.000000 6.726953 2.809393 6.782402 4.921768 2.240259 0.000000 6.730536 2.728277 5.599467 2.302298 4.852484 2.958620 0.000000 8.154674 2.402908 4.179389 2.887409 4.951608 3.576531 1.424742 0.000000 8.943616 1.403707 3.595442 4.291395 4.306935 3.479767 2.441310 1.419287 0.000000 8.988369 3.680660 3.716736 2.793727 6.078156 4.828537 2.499112 1.407079 2.420558 0.000000 10.328364 2.425630 2.316954 5.280675 4.955981 4.636346 3.737016 2.464024 1.389866 2.826105 0.000000 10.961309 3.689380 1.376336 5.189843 6.070375 5.634830 4.231333 2.808244 2.393652 2.417096 1.407796 0.000000 10.367219 4.184438 2.474289 4.130187 6.566998 5.725589 3.764462 2.436684 2.785517 1.394746 2.451701 1.402298 0.000000 4.493843 4.842294 7.966245 2.392462 6.140978 3.917222 2.439422 3.805680 4.861776 4.501787 6.176346 6.590102 5.888572 0.000000 5.991704 4.120505 6.577253 1.219794 5.918762 3.854190 1.402585 2.511242 3.766296 3.020288 4.967790 5.205384 4.413247 1.498996 0.000000 3.986840 5.980400 8.963993 2.931455 7.488190 5.250331 3.597006 4.880875 5.990078 5.405701 7.271878 7.596120 6.788249 1.404307 2.482638 0.000000 3.988939 4.869670 8.469592 3.557744 5.352969 3.181282 2.977762 4.356428 5.158180 5.268325 6.512274 7.117852 6.597527 1.401473 2.537151 2.435564 0.000000 8.852064 1.434251 5.234060 5.946972 2.349970 2.480479 3.706905 3.455876 2.400707 4.670392 3.048658 4.374826 5.045493 5.617961 5.057808 6.870958 5.310239 0.000000 2.694512 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AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.501702 0.000000 12.570988 4.854875 0.000000 6.836972 4.951112 6.672220 0.000000 8.952495 3.635152 7.398892 7.652825 0.000000 6.890871 2.760047 7.206249 5.607432 2.326517 0.000000 6.922057 2.663741 5.658849 2.342279 5.434493 3.518086 0.000000 8.336835 2.402487 4.250561 2.945791 5.585128 4.137512 1.415863 0.000000 9.093639 1.420446 3.670411 4.351673 4.715042 3.801951 2.419173 1.428316 0.000000 9.206968 3.697945 3.772497 2.901922 6.828011 5.473196 2.518622 1.415870 2.435902 0.000000 10.489757 2.476553 2.378739 5.365206 5.326562 4.921384 3.726714 2.476118 1.400556 2.835852 0.000000 11.178553 3.753211 1.404219 5.327730 6.616683 6.080599 4.261338 2.849591 2.429080 2.453062 1.417720 0.000000 10.596302 4.221761 2.502576 4.265910 7.271791 6.309947 3.790477 2.458544 2.804766 1.413195 2.452949 1.415367 0.000000 4.637348 4.738484 8.062676 2.425900 6.628839 4.323692 2.457800 3.823480 4.846760 4.574553 6.181656 6.658882 5.972881 0.000000 6.142878 4.034202 6.675855 1.274477 6.540298 4.413996 1.390315 2.515968 3.751845 3.086020 4.977233 5.276008 4.494129 1.508253 0.000000 4.102780 6.098750 9.154913 2.824227 7.998444 5.677526 3.714776 4.987016 6.127194 5.498778 7.418732 7.757441 6.910444 1.419228 2.491073 0.000000 4.107621 4.533184 8.509432 3.718418 5.695853 3.377699 2.938806 4.330774 5.017367 5.364151 6.405755 7.132173 6.686554 1.420969 2.589515 2.449113 0.000000 9.088911 1.452986 5.280921 6.153235 2.389264 2.483064 3.850468 3.603247 2.471348 4.810558 3.053450 4.419444 5.139137 5.725689 5.184471 7.133748 5.242577 0.000000 2.795547 7.065858 10.471023 4.227679 8.523799 6.213283 4.905079 6.251992 7.287144 6.866745 8.627818 9.068033 8.279831 2.462005 3.806467 1.408731 2.838438 7.978708 0.000000 2.792379 5.761377 9.910060 4.872941 6.397453 4.200033 4.342963 5.739503 6.377621 6.759393 7.770200 8.537575 8.093940 2.458081 3.870228 2.826256 1.412250 6.334306 2.463240 0.000000 1.824116 6.897663 10.785374 5.052825 7.798223 5.572544 5.130370 6.541596 7.368565 7.384150 8.756421 9.387794 8.776106 2.813241 4.319060 2.421733 2.430152 7.610032 1.409308 1.408069 0.000000 13.442420 6.167215 1.465260 7.129262 8.776134 8.464413 6.555160 5.149536 4.877172 4.305159 3.719785 2.449588 2.892578 8.840842 7.377194 9.801795 9.455055 6.682510 11.170160 10.867183 11.629347 0.000000 8.111944 2.415455 6.626998 6.303452 1.392802 1.246121 4.056350 4.282429 3.538103 5.585303 4.389801 5.665838 6.167421 5.351037 5.184608 6.744762 4.542202 1.528062 7.377540 5.423464 6.788453 7.972782 0.000000 8.892052 4.559021 4.678566 2.193339 7.603451 6.026572 2.765592 2.159652 3.421986 1.091254 3.927021 3.447105 2.184786 4.293055 2.802659 4.983432 5.308994 5.715373 6.383835 6.642772 7.076570 4.973942 6.321328 0.000000 6.610232 2.148954 6.061818 3.246225 4.607657 2.616516 1.026570 2.052606 2.484984 3.374963 3.884083 4.712344 4.508952 2.591850 2.092430 3.969007 2.554021 3.212149 4.954380 3.905831 4.902465 7.114460 3.219921 3.762076 0.000000 11.155127 2.758349 2.562009 6.402805 5.098923 5.159112 4.603523 3.473615 2.184568 3.929315 1.094184 2.172087 3.437879 7.024713 5.920814 8.309688 7.092814 2.909791 9.458778 8.405027 9.476272 4.023174 4.388324 5.020435 4.575920 0.000000 11.302590 5.314267 2.795730 4.691076 8.314477 7.342931 4.674565 3.437538 3.898072 2.162171 3.450967 2.189939 1.093448 6.670419 5.166622 7.466428 7.510653 6.214756 8.862861 8.901517 9.479724 2.592675 7.228574 2.498636 5.479191 4.349186 0.000000 4.978225 6.538640 9.056273 2.451285 8.766127 6.475852 3.991094 5.075290 6.348067 5.313385 7.540627 7.688412 6.691713 2.161789 2.637102 1.094504 3.430221 7.681936 2.183004 3.920377 3.424588 9.554577 7.463758 4.623692 4.477385 8.502423 7.108295 0.000000 4.944717 3.714329 7.932689 4.103111 4.604076 2.283220 2.688299 3.942455 4.364290 5.136922 5.733820 6.600722 6.348086 2.205342 2.865920 3.456212 1.095317 4.245497 3.932821 2.152502 3.409845 8.983863 3.455273 5.294331 2.015922 6.320277 7.260173 4.351906 0.000000 9.708027 2.106159 5.621260 7.032768 2.582691 3.212742 4.713669 4.430947 3.179968 5.609664 3.521352 4.934277 5.817003 6.549770 6.055130 7.932515 6.015183 1.104999 8.727523 7.020373 8.304322 7.073284 2.157653 6.557609 4.031794 3.078251 6.885314 8.494733 5.029796 0.000000 9.824202 2.132949 4.704581 6.416889 2.695380 3.138350 4.253482 3.740182 2.561811 4.729956 2.745859 3.995461 4.833816 6.276809 5.580938 7.686938 5.894492 1.107404 8.607106 7.042849 8.303418 6.086763 2.157726 5.684961 3.812743 2.514544 5.851798 8.163548 4.904857 1.795255 0.000000 2.926063 8.099456 11.333275 4.879904 9.614223 7.305989 5.862019 7.162933 8.261152 7.658152 9.576887 9.937122 9.065361 3.456426 4.674063 2.183084 3.931990 9.051827 1.093598 3.450891 2.179106 11.953522 8.470746 7.071952 5.986038 10.438451 9.567626 2.533331 5.026182 9.793593 9.673953 0.000000 2.919699 6.007925 10.406003 5.846363 6.035557 4.046157 5.019888 6.361964 6.806746 7.488291 8.180389 9.070904 8.764687 3.451845 4.766113 3.919728 2.181677 6.356925 3.450432 1.093582 2.177067 11.450707 5.254064 7.481275 4.410205 8.704419 9.631134 5.013825 2.477629 6.963955 7.097901 4.348399 0.000000 13.378149 6.410057 2.132847 6.901663 9.339138 8.823431 6.556301 5.188433 5.092243 4.218329 4.075574 2.765852 2.872488 8.753662 7.265125 9.608713 9.489609 7.125875 10.997288 10.894794 11.558192 1.107237 8.424369 4.758495 7.192173 4.497959 2.386908 9.268700 9.119971 7.501957 6.672547 11.719193 11.550309 0.000000 14.454308 6.902568 2.048960 8.217779 9.304439 9.220996 7.545192 6.130902 5.701557 5.372521 4.427200 3.327445 3.965249 9.875041 8.426900 10.867511 10.432374 7.275013 12.227357 11.842009 12.648485 1.099776 8.619001 6.070392 8.039585 4.490059 3.686398 10.640294 9.907436 7.553294 6.618552 13.026042 12.382539 1.805294 0.000000 13.332907 6.459744 2.133258 6.940422 8.907183 8.514944 6.562401 5.205812 5.117369 4.232969 4.100045 2.776643 2.880624 8.739185 7.274405 9.661925 9.388890 6.944045 11.031768 10.793405 11.521743 1.107305 8.103128 4.770196 7.189952 4.540406 2.383130 9.386689 8.949521 7.473610 6.270590 11.794304 11.398236 1.809460 1.804934 0.000000 8.538297 4.377575 8.283540 7.960836 0.995436 2.432239 5.844201 6.181648 5.469517 7.442300 6.190921 7.445376 7.996209 6.697191 6.809101 8.006983 5.619623 3.272615 8.385817 6.130204 7.534845 9.631142 1.974796 8.130218 4.982469 6.040542 9.027064 8.851788 4.561114 3.520888 3.596849 9.461044 5.630706 10.189825 10.192293 9.700308 0.000000 0.3790309 0.1057718 0.0838163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 247 247 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 11804 LenP2D= 36828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.69D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1507.21467616241 -1506.62633102169 0.588345140719 -1507.00309743850 -0.376766416810 -1507.34647514845 -0.343377709949 -1507.59452277267 -0.248047624226 -1507.62095058767 -0.026427814996 -1507.62728828675 -0.006337699081 -1507.62926508558 -0.001976798833 -1507.62940652692 -0.000141441335 -1507.62941570587 -0.000009178951 -1507.62941249259 0.000003213280 -1507.62941077255 0.000001720040 -1507.62941322162 -0.000002449073 -1507.62941322612 -0.000000004490 -1507.62941328658 -0.000000060461 -1507.62941329922 -0.000000012639 -1507.62941329938 -0.000000000164 -1507.62941329945 -0.000000000066 -1507.62941329947 -0.000000000026 -1507.62941330 19 1.502686797612e+03 -7.445788239023e+03 2.483820177498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49994186e+00 -1.34920170e+00 -3.96021565e-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 17 8 8 8 8 8 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 0.043840348 -0.013776323 0.003832765 0.005177011 0.003202519 0.008499310 -0.012400021 -0.003618860 0.001866003 -0.008294747 0.068933169 -0.020747378 -0.012807835 -0.021986608 -0.010638120 0.049715066 0.038689389 0.001150625 -0.004025837 -0.003824207 0.001177099 0.012749904 -0.000094174 -0.000143262 0.003623184 0.006151551 0.001424502 0.011063748 0.012798244 -0.006555501 0.006571194 0.004234900 -0.002095437 -0.001325215 -0.009230311 0.001680934 -0.006539638 0.002483776 -0.000508538 -0.010260130 0.004840106 0.000892253 0.003879911 -0.064646321 0.021925514 -0.000765875 0.009144940 0.001376507 -0.007852517 -0.009707393 -0.004179246 0.000589608 -0.005335045 0.015797771 0.001392295 0.006903333 0.002787045 -0.001029251 -0.005553461 -0.002883543 -0.020508084 0.005587718 -0.001869167 -0.008942838 -0.009858225 0.004484593 -0.040087951 -0.036067689 -0.003021626 -0.003112361 -0.006224156 0.002858548 -0.000331046 0.007371489 -0.002368478 -0.003172684 -0.001956540 0.002233101 -0.001919176 0.003722151 -0.001521899 -0.000879734 0.000406644 -0.000388786 0.001586605 0.001445729 0.001374844 -0.000397531 -0.004407387 -0.009871462 0.003532931 -0.002070527 -0.001299529 0.002472053 0.000933005 0.001167796 0.001746149 -0.002268905 -0.000908905 0.000397087 0.008796981 0.001737870 -0.003639282 0.006963590 -0.002916934 0.000138830 0.005031485 -0.007688922 -0.000184171 0.002985415 0.003339651 0.068933169 0.014316141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1507.65208790873 -1507.65213882226 -0.000050913530 -1507.65213648541 0.000002336851 -1507.65213942326 -0.000002937857 -1507.65213947558 -0.000000052317 -1507.65213950294 -0.000000027354 -1507.65213950400 -0.000000001064 -1507.65213950412 -0.000000000117 -1507.65213950412 -0.000000000006 -1507.65213950414 -0.000000000015 -1507.65213950 10 1.501505568172e+03 -7.357471338353e+03 2.440261169381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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= 35511 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 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 -100.703050 -18.845792 -18.814533 -18.804765 -18.798523 -18.732689 -14.037619 -10.073907 -10.004127 -9.999623 -9.978487 -9.972247 -9.970890 -9.955587 -9.955366 -9.926237 -9.922544 -9.921507 -9.920608 -9.916566 -9.916093 -9.910945 -9.908379 -9.182082 -7.007768 -6.994222 -6.993748 -1.054529 -0.994645 -0.973906 -0.973330 -0.946060 -0.860165 -0.811075 -0.782844 -0.763348 -0.728640 -0.701280 -0.691104 -0.682180 -0.671791 -0.642177 -0.603318 -0.589653 -0.565496 -0.558579 -0.542934 -0.520808 -0.511908 -0.495396 -0.486555 -0.470176 -0.467462 -0.455070 -0.446989 -0.435138 -0.425297 -0.418645 -0.417970 -0.406755 -0.403019 -0.391717 -0.389183 -0.384291 -0.382442 -0.373594 -0.370541 -0.356501 -0.353287 -0.343821 -0.338405 -0.329682 -0.322136 -0.315809 -0.311865 -0.300682 -0.289193 -0.287035 -0.276600 -0.271040 -0.268271 -0.245093 -0.239604 -0.223379 -0.222136 -0.203254 -0.180799 -0.084901 -0.078299 -0.050381 -0.044840 -0.025892 -0.013697 0.001220 0.016752 0.029313 0.038944 0.074832 0.083501 0.087939 0.094792 0.096546 0.106739 0.112160 0.123598 0.128723 0.137903 0.143486 0.148753 0.153288 0.155951 0.161838 0.164114 0.177181 0.177983 0.184740 0.193279 0.199216 0.203684 0.215774 0.224765 0.227217 0.238366 0.239529 0.244242 0.255691 0.259132 0.265822 0.273956 0.280497 0.285057 0.288182 0.295819 0.299240 0.302012 0.306453 0.309915 0.324497 0.327969 0.335741 0.338924 0.347352 0.351632 0.358122 0.361203 0.364358 0.372289 0.375297 0.380824 0.386720 0.390172 0.396563 0.399505 0.404433 0.407847 0.414537 0.420948 0.422957 0.431862 0.436002 0.452075 0.458109 0.461912 0.467507 0.481475 0.494955 0.502263 0.510733 0.518487 0.526867 0.532343 0.554214 0.570474 0.594360 0.605850 0.609089 0.611699 0.617042 0.622085 0.628466 0.637165 0.646229 0.669057 0.684706 0.687282 0.705793 0.717945 0.722729 0.743193 0.753363 0.770434 0.773168 0.780250 0.784729 0.797657 0.811681 0.819359 0.838217 0.854099 0.862819 0.871352 0.879259 0.910632 0.929665 0.935307 0.947958 0.962982 0.975699 0.984819 1.001101 1.010406 1.015971 1.018704 1.041669 1.058240 1.061476 1.085038 1.090517 1.109673 1.115817 1.126264 1.158377 1.179413 1.191828 1.220214 1.252681 1.271574 1.288858 1.307614 1.350639 1.415145 1.437174 1.478653 1.490217 1.547612 1.653056 1.714624 1.734500 1.804032 5.874647 5.906460 5.909581 8.806790 22.250001 22.313653 22.333592 22.483030 22.507978 22.523265 22.551644 22.566263 22.582936 22.583340 22.657784 22.664789 22.698651 22.706358 22.775429 22.779248 31.521857 41.413636 41.487782 41.523631 41.558919 41.571205 217.708257 137.016890 29.116115 29.116782 29.116789 29.116531 29.117465 22.044014 15.957388 15.956950 15.957243 15.955405 15.956837 15.956611 15.958309 15.955352 15.953742 15.954592 15.954608 15.953913 15.953124 15.954362 15.954470 15.954176 21.398063 20.479125 20.497389 20.497585 2.511642 2.519200 2.628142 2.771101 2.427240 2.143102 1.895195 1.670355 2.229186 1.715520 1.765849 1.634130 1.843269 1.888385 1.722978 1.828987 1.842235 1.528088 1.676612 1.693966 1.551321 1.408734 1.531403 1.642178 1.501064 1.309958 1.844992 1.959234 1.742516 1.508855 1.622999 1.200754 1.650754 1.415111 1.442155 1.284280 1.529831 1.338768 1.656523 2.059245 1.163724 2.078062 1.387739 1.426385 1.887271 1.778679 1.559440 2.396223 1.762638 2.139978 1.961918 2.082452 2.245907 2.370783 1.726117 1.260898 1.739443 1.633952 2.389159 1.822332 2.284413 1.773074 1.395764 1.531600 1.764814 2.668051 1.836270 1.998867 1.982800 1.889254 1.635002 1.620108 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74383 1.22402 0.97458 1.01039 1.08783 0.92856 1.78382 1.80142 1.80231 0.22876 0.22739 0.22792 0.68258 0.90657 0.91157 0.60286 0.93398 0.97994 1.13227 0.85947 0.93569 0.91133 1.25151 0.95243 1.24151 0.43818 0.15449 0.43951 1.13233 0.85937 0.94498 0.90219 1.00993 1.11666 1.30274 0.22680 0.30222 0.47047 1.13250 0.85921 0.96995 0.86764 1.31555 1.03168 1.03283 0.45087 0.23314 0.39081 1.13236 0.85939 0.95459 0.88558 1.17756 1.05843 1.21214 0.39689 0.27941 0.44932 1.13252 0.85917 0.97609 0.85479 1.08535 1.22111 1.07368 0.22964 0.40888 0.38927 1.15910 0.83111 0.82065 0.75734 0.96199 1.02222 1.14617 0.12745 0.18512 0.45404 1.17430 0.81405 0.75826 0.33297 0.81593 0.93674 0.84662 -0.09522 -0.06919 0.18696 1.17440 0.81387 0.76480 0.34243 0.92140 0.78247 0.83963 0.01441 -0.02703 0.19242 1.17435 0.81401 0.75097 0.56748 0.92820 0.92663 0.76634 0.03502 0.12732 0.22388 1.17426 0.81408 0.74162 0.55888 0.91050 0.91705 0.83080 0.09467 0.17514 0.26176 1.17445 0.81400 0.77421 0.31801 0.76020 0.94613 0.82564 -0.03734 -0.11052 0.18336 1.17430 0.81410 0.74342 0.55068 0.91342 0.91474 0.81316 0.03483 0.12622 0.27780 1.17436 0.81389 0.75182 0.48440 0.89855 0.91694 0.78960 -0.06456 -0.25578 0.22803 1.17450 0.81399 0.78752 0.25297 0.89680 0.84733 0.75112 0.09945 0.07320 0.17122 1.17440 0.81401 0.75597 0.56078 0.90966 0.95987 0.73542 0.01643 0.18778 0.21806 1.17438 0.81392 0.75157 0.58738 0.93294 0.92910 0.75056 0.13225 0.05350 0.23255 1.17434 0.81415 0.74609 0.64187 0.90976 0.77767 0.92831 0.11650 0.06610 0.16899 1.17437 0.81408 0.75259 0.53134 0.93966 0.90699 0.77283 0.09606 0.00287 0.23268 1.17438 0.81407 0.75277 0.52200 0.90428 0.93945 0.77420 -0.02840 0.15272 0.22973 1.17453 0.81397 0.75462 0.63473 0.76591 0.93896 0.81910 -0.03763 -0.01432 0.24668 1.17435 0.81432 0.74844 0.68818 0.90885 0.77158 0.95445 0.19528 0.09779 0.18292 1.17469 0.81398 0.81665 0.21462 0.89673 0.78573 0.73967 0.10190 0.08176 0.16224 0.50362 0.18191 0.48225 0.14784 0.50901 0.22825 0.51470 0.24107 0.50845 0.21138 0.51134 0.21251 0.50681 0.22766 0.50346 0.23834 0.51137 0.23103 0.51157 0.23180 0.51144 0.26401 0.51295 0.24243 0.51171 0.26549 0.46926 0.13740 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 Cl O O O O O 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 -0.058344 -0.316372 -0.267703 -0.284184 -0.405665 -0.230509 -0.465204 0.298583 0.181195 -0.314202 -0.478773 0.351865 -0.362667 0.262767 0.131904 -0.332376 -0.358135 -0.343775 -0.223476 -0.235199 -0.096548 -0.536145 0.212034 0.314471 0.369907 0.262739 0.244225 0.280162 0.276147 0.265537 0.258199 0.257595 0.256635 0.224547 0.244619 0.222801 0.393344 0.00000 -1.81096389e+00 -1.42040035e+00 -4.38671243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6030 -3.6103 -1.1150 5.9553 -136.8609 -118.7091 -143.0136 -8.3961 3.2641 3.8150 -3.9997 14.1521 -10.1524 -8.3961 3.2641 3.8150 -337.3783 -90.1645 6.6781 -67.7915 98.5698 -8.7399 -49.8126 -15.3549 -18.4631 22.1852 -11912.4715 -2835.3922 -254.0496 -7.8236 26.9195 62.6311 69.7618 -72.9188 -44.3393 -2144.9611 -2090.1510 -539.8266 -60.3702 -30.8833 86.4355 0 -1507.6521395 4.194E-9 1.956E-5 -2.973667,10.5217284,-7.5480614,-6.2423181,2.4268074,2.8363563 C01 [X(C16H14Cl1N1O5)] -1.8109639 -1.4204003 -0.4386712 @ 0.000044213 -0.000012942 0.000000431 -0.000003009 -0.000032409 0.000002411 -0.000003236 0.000009461 -0.000002636 0.000005010 0.000022059 -0.000001579 0.000007282 0.000008186 0.000014142 -0.000043046 -0.000022293 0.000000334 0.000011480 0.000021862 -0.000002003 -0.000011066 -0.000031815 0.000003149 0.000007149 0.000042534 -0.000011793 -0.000033643 0.000013176 -0.000013540 -0.000009900 -0.000016928 -0.000002926 0.000026725 -0.000004402 0.000003881 0.000009402 0.000003462 -0.000001082 0.000010109 0.000056748 -0.000002855 0.000021597 -0.000058857 0.000002017 -0.000037870 -0.000010370 -0.000004430 0.000010451 -0.000014380 0.000004817 0.000038965 0.000002474 0.000011792 0.000053894 -0.000014211 -0.000002060 0.000027675 -0.000025904 -0.000000193 -0.000103700 0.000046166 -0.000002842 -0.000009754 -0.000000092 -0.000001246 0.000001692 0.000004326 0.000009129 0.000002588 -0.000003042 0.000005781 -0.000008281 0.000007259 0.000007522 0.000001723 0.000009072 0.000001357 0.000002829 -0.000008347 0.000000075 -0.000001312 -0.000001690 -0.000002963 -0.000001151 0.000011843 -0.000008076 -0.000001112 -0.000002105 0.000001044 -0.000002809 0.000002725 -0.000000986 -0.000006320 -0.000004207 -0.000003677 0.000000357 0.000009192 0.000001947 -0.000004676 -0.000006260 -0.000005977 -0.000001797 0.000002080 -0.000001359 -0.000004474 -0.000005339 0.000005489 0.000004016 0.000002968 -0.000003098 321.6278999999998 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000201680 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H14ClNO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6278999999998 0 1 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27823.inp" -scrdir="/scratch/" chk=000201680-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 000201680 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 35 16 16 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000046 0.093590 0.028393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362363e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1908.0523953430 266 620 266 87 87 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 37 37 37 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 0 321.6278999999998 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.501702 0.000000 12.570989 4.854875 0.000000 6.836972 4.951112 6.672220 0.000000 8.952496 3.635152 7.398893 7.652826 0.000000 6.890872 2.760047 7.206249 5.607433 2.326517 0.000000 6.922058 2.663741 5.658849 2.342279 5.434493 3.518087 0.000000 8.336835 2.402486 4.250562 2.945791 5.585128 4.137512 1.415862 0.000000 9.093639 1.420446 3.670412 4.351672 4.715042 3.801951 2.419172 1.428315 0.000000 9.206968 3.697945 3.772498 2.901922 6.828012 5.473197 2.518621 1.415870 2.435902 0.000000 10.489757 2.476553 2.378740 5.365207 5.326562 4.921384 3.726714 2.476119 1.400556 2.835853 0.000000 11.178553 3.753210 1.404220 5.327730 6.616683 6.080598 4.261337 2.849591 2.429080 2.453062 1.417720 0.000000 10.596302 4.221761 2.502577 4.265909 7.271792 6.309947 3.790476 2.458544 2.804766 1.413195 2.452949 1.415368 0.000000 4.637348 4.738484 8.062676 2.425900 6.628840 4.323693 2.457800 3.823480 4.846760 4.574553 6.181657 6.658882 5.972881 0.000000 6.142878 4.034202 6.675855 1.274477 6.540299 4.413996 1.390316 2.515968 3.751845 3.086021 4.977233 5.276008 4.494129 1.508253 0.000000 4.102780 6.098750 9.154913 2.824227 7.998444 5.677526 3.714775 4.987015 6.127194 5.498777 7.418731 7.757441 6.910444 1.419227 2.491073 0.000000 4.107622 4.533183 8.509432 3.718418 5.695853 3.377699 2.938806 4.330774 5.017366 5.364151 6.405755 7.132172 6.686554 1.420969 2.589515 2.449113 0.000000 9.088911 1.452987 5.280922 6.153235 2.389264 2.483064 3.850469 3.603247 2.471349 4.810559 3.053450 4.419444 5.139138 5.725690 5.184471 7.133748 5.242577 0.000000 2.795547 7.065857 10.471023 4.227679 8.523798 6.213283 4.905079 6.251991 7.287143 6.866744 8.627818 9.068032 8.279830 2.462004 3.806466 1.408731 2.838438 7.978708 0.000000 2.792379 5.761378 9.910061 4.872942 6.397454 4.200034 4.342964 5.739503 6.377621 6.759393 7.770200 8.537575 8.093940 2.458081 3.870228 2.826256 1.412251 6.334306 2.463240 0.000000 1.824117 6.897662 10.785374 5.052826 7.798223 5.572544 5.130371 6.541596 7.368564 7.384150 8.756421 9.387793 8.776106 2.813241 4.319060 2.421733 2.430152 7.610032 1.409308 1.408069 0.000000 13.442421 6.167215 1.465260 7.129263 8.776135 8.464413 6.555160 5.149537 4.877173 4.305160 3.719785 2.449589 2.892579 8.840843 7.377195 9.801795 9.455055 6.682511 11.170161 10.867184 11.629348 0.000000 8.111944 2.415455 6.626999 6.303453 1.392802 1.246121 4.056350 4.282429 3.538104 5.585304 4.389801 5.665838 6.167422 5.351038 5.184608 6.744762 4.542201 1.528063 7.377540 5.423464 6.788453 7.972782 0.000000 8.892053 4.559021 4.678567 2.193339 7.603451 6.026572 2.765591 2.159652 3.421986 1.091254 3.927022 3.447105 2.184786 4.293056 2.802660 4.983432 5.308994 5.715373 6.383835 6.642772 7.076570 4.973943 6.321328 0.000000 6.610232 2.148954 6.061819 3.246226 4.607657 2.616516 1.026571 2.052606 2.484984 3.374964 3.884083 4.712344 4.508952 2.591850 2.092430 3.969007 2.554020 3.212150 4.954380 3.905831 4.902465 7.114461 3.219921 3.762076 0.000000 11.155127 2.758349 2.562009 6.402805 5.098923 5.159112 4.603522 3.473615 2.184569 3.929315 1.094184 2.172087 3.437880 7.024713 5.920815 8.309687 7.092814 2.909791 9.458777 8.405027 9.476272 4.023175 4.388324 5.020435 4.575920 0.000000 11.302590 5.314267 2.795730 4.691075 8.314477 7.342931 4.674564 3.437538 3.898072 2.162170 3.450967 2.189939 1.093448 6.670419 5.166622 7.466427 7.510653 6.214757 8.862861 8.901518 9.479723 2.592676 7.228574 2.498636 5.479191 4.349186 0.000000 4.978225 6.538640 9.056273 2.451286 8.766128 6.475852 3.991095 5.075291 6.348067 5.313386 7.540627 7.688413 6.691713 2.161789 2.637102 1.094504 3.430222 7.681937 2.183004 3.920378 3.424588 9.554578 7.463759 4.623692 4.477385 8.502423 7.108295 0.000000 4.944717 3.714329 7.932689 4.103111 4.604077 2.283221 2.688300 3.942455 4.364290 5.136922 5.733821 6.600722 6.348086 2.205342 2.865919 3.456212 1.095316 4.245498 3.932820 2.152502 3.409845 8.983864 3.455274 5.294331 2.015922 6.320277 7.260172 4.351906 0.000000 9.708027 2.106160 5.621261 7.032769 2.582690 3.212742 4.713669 4.430947 3.179969 5.609664 3.521352 4.934277 5.817004 6.549771 6.055130 7.932514 6.015182 1.104998 8.727522 7.020373 8.304322 7.073285 2.157652 6.557610 4.031794 3.078251 6.885314 8.494733 5.029796 0.000000 9.824203 2.132950 4.704582 6.416890 2.695380 3.138350 4.253483 3.740182 2.561812 4.729957 2.745859 3.995461 4.833816 6.276810 5.580939 7.686938 5.894492 1.107405 8.607106 7.042850 8.303419 6.086764 2.157726 5.684962 3.812743 2.514544 5.851799 8.163549 4.904858 1.795255 0.000000 2.926063 8.099456 11.333276 4.879905 9.614223 7.305989 5.862020 7.162933 8.261151 7.658152 9.576888 9.937122 9.065361 3.456426 4.674062 2.183084 3.931990 9.051828 1.093598 3.450891 2.179107 11.953522 8.470746 7.071952 5.986038 10.438451 9.567626 2.533331 5.026181 9.793593 9.673954 0.000000 2.919699 6.007925 10.406004 5.846363 6.035557 4.046157 5.019889 6.361964 6.806746 7.488291 8.180389 9.070905 8.764687 3.451845 4.766113 3.919729 2.181677 6.356926 3.450431 1.093581 2.177066 11.450708 5.254065 7.481276 4.410205 8.704419 9.631133 5.013825 2.477629 6.963955 7.097902 4.348399 0.000000 13.378150 6.410057 2.132847 6.901663 9.339139 8.823431 6.556301 5.188433 5.092244 4.218329 4.075575 2.765852 2.872489 8.753663 7.265126 9.608713 9.489609 7.125876 10.997288 10.894795 11.558192 1.107237 8.424370 4.758495 7.192174 4.497960 2.386909 9.268701 9.119972 7.501958 6.672547 11.719193 11.550310 0.000000 14.454308 6.902568 2.048959 8.217779 9.304439 9.220996 7.545191 6.130903 5.701557 5.372521 4.427200 3.327446 3.965249 9.875041 8.426900 10.867511 10.432374 7.275013 12.227356 11.842009 12.648485 1.099776 8.619001 6.070392 8.039585 4.490059 3.686399 10.640294 9.907436 7.553295 6.618551 13.026042 12.382539 1.805295 0.000000 13.332907 6.459744 2.133258 6.940422 8.907183 8.514943 6.562401 5.205812 5.117369 4.232969 4.100045 2.776643 2.880624 8.739185 7.274405 9.661925 9.388890 6.944046 11.031767 10.793405 11.521743 1.107305 8.103128 4.770196 7.189952 4.540406 2.383130 9.386690 8.949521 7.473611 6.270590 11.794305 11.398236 1.809460 1.804935 0.000000 8.538297 4.377576 8.283541 7.960836 0.995436 2.432238 5.844201 6.181648 5.469517 7.442300 6.190921 7.445375 7.996209 6.697192 6.809100 8.006982 5.619622 3.272615 8.385816 6.130203 7.534844 9.631142 1.974796 8.130218 4.982469 6.040542 9.027064 8.851788 4.561114 3.520887 3.596849 9.461043 5.630706 10.189826 10.192293 9.700308 0.000000 C16H14ClNO5 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 0 321.6278999999998 AuxInfo=1/0/N:22,16,17,19,20,13,10,11,18,14,21,12,8,9,23,15,1,7,5,6,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:37ClOOO1OO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s2s8;s8;s9;s3s11;s10s12;;s4s7s14;s14;s14;s2;s16;s17;s1s19s20;s3;s5s6s18;s10;s7;s11;s13;s16;s17;s18;s18;s19;s20;s22;s22;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3790309 0.1057718 0.0838163 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= 14535 NPrTT= 74444 LenC2= 11804 LenP2D= 36828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.69D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1507.24342626150 -1506.53910546033 0.704320801171 -1507.03209055739 -0.492985097068 -1507.29948974931 -0.267399191914 -1507.61113175385 -0.311642004540 -1507.64065728086 -0.029525527015 -1507.64908840732 -0.008431126458 -1507.65194531841 -0.002856911090 -1507.65212196647 -0.000176648063 -1507.65213186901 -0.000009902534 -1507.65212571111 0.000006157895 -1507.65212385594 0.000001855174 -1507.65212653814 -0.000002682202 -1507.65212652088 0.000000017259 -1507.65212662544 -0.000000104563 -1507.65212663593 -0.000000010485 -1507.65212663622 -0.000000000287 -1507.65212663630 -0.000000000087 -1507.65212663633 -0.000000000022 -1507.65212664 19 1.501505442770e+03 -7.357470758447e+03 2.440260793697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 35511 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640061453. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 8.64D+02 1.84D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.23D+02 3.00D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.69D-01 1.41D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.05D-03 4.60D-03. 95 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.55D-07 3.43D-05. 22 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.34D-11 4.60D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 8.84D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.229 -10.280 220.547 -1.175 7.472 94.052 632.659 8.173 453.279 -2.488 32.020 150.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.500S Wed Nov 8 20:29:57 2017 -100.70307 -18.84579 -18.81454 -18.80477 -18.79852 -18.73269 -14.03761 -10.07391 -10.00412 -9.99962 -9.97848 -9.97224 -9.97090 -9.95559 -9.95536 -9.92624 -9.92255 -9.92152 -9.92062 -9.91656 -9.91610 -9.91094 -9.90838 -9.18210 -7.00778 -6.99424 -6.99376 -1.05453 -0.99465 -0.97390 -0.97333 -0.94606 -0.86016 -0.81108 -0.78284 -0.76335 -0.72864 -0.70128 -0.69111 -0.68218 -0.67179 -0.64218 -0.60332 -0.58965 -0.56550 -0.55858 -0.54293 -0.52081 -0.51191 -0.49540 -0.48656 -0.47018 -0.46746 -0.45507 -0.44699 -0.43514 -0.42530 -0.41865 -0.41797 -0.40675 -0.40302 -0.39172 -0.38919 -0.38429 -0.38244 -0.37359 -0.37054 -0.35650 -0.35329 -0.34382 -0.33840 -0.32969 -0.32214 -0.31581 -0.31187 -0.30068 -0.28919 -0.28704 -0.27660 -0.27104 -0.26827 -0.24509 -0.23961 -0.22338 -0.22214 -0.20326 -0.18080 -0.08490 -0.07830 -0.05039 -0.04484 -0.02589 -0.01370 0.00122 0.01675 0.02932 0.03894 0.07483 0.08350 0.08794 0.09479 0.09654 0.10673 0.11216 0.12359 0.12873 0.13791 0.14349 0.14875 0.15329 0.15595 0.16184 0.16412 0.17718 0.17798 0.18474 0.19329 0.19922 0.20368 0.21577 0.22477 0.22722 0.23841 0.23954 0.24425 0.25568 0.25911 0.26582 0.27395 0.28049 0.28506 0.28820 0.29583 0.29926 0.30201 0.30647 0.30993 0.32450 0.32797 0.33574 0.33893 0.34737 0.35162 0.35811 0.36121 0.36437 0.37229 0.37531 0.38086 0.38673 0.39017 0.39656 0.39951 0.40442 0.40784 0.41454 0.42095 0.42297 0.43186 0.43602 0.45207 0.45811 0.46192 0.46750 0.48147 0.49495 0.50227 0.51073 0.51849 0.52686 0.53237 0.55421 0.57047 0.59437 0.60585 0.60908 0.61169 0.61704 0.62208 0.62847 0.63717 0.64622 0.66903 0.68470 0.68726 0.70579 0.71794 0.72272 0.74320 0.75336 0.77043 0.77317 0.78024 0.78474 0.79765 0.81166 0.81933 0.83822 0.85410 0.86282 0.87134 0.87924 0.91063 0.92967 0.93530 0.94796 0.96298 0.97567 0.98482 1.00109 1.01040 1.01596 1.01870 1.04168 1.05825 1.06148 1.08503 1.09051 1.10967 1.11581 1.12628 1.15835 1.17940 1.19181 1.22022 1.25267 1.27158 1.28884 1.30759 1.35064 1.41514 1.43717 1.47866 1.49020 1.54763 1.65305 1.71463 1.73450 1.80403 5.87462 5.90647 5.90957 8.80677 22.25000 22.31365 22.33359 22.48303 22.50798 22.52327 22.55165 22.56626 22.58293 22.58334 22.65778 22.66479 22.69864 22.70636 22.77543 22.77924 31.52187 41.41363 41.48778 41.52363 41.55892 41.57120 217.70824 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 Cl O O O O O 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 -0.058406 -0.316379 -0.267713 -0.284179 -0.405681 -0.230544 -0.465204 0.298715 0.181106 -0.314241 -0.478796 0.351883 -0.362639 0.262815 0.131850 -0.332442 -0.358175 -0.343781 -0.223520 -0.235252 -0.096431 -0.536149 0.212083 0.314492 0.369900 0.262764 0.244223 0.280187 0.276177 0.265555 0.258194 0.257614 0.256656 0.224554 0.244615 0.222802 0.393344 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 Cl O O O O O N C C C C C C C C C C C C C C C C -0.058406 -0.316379 -0.267713 -0.284179 -0.012337 -0.230544 -0.095304 0.298715 0.181106 0.000252 -0.216032 0.351883 -0.118416 0.262815 0.131850 -0.052255 -0.081998 0.179968 0.034094 0.021405 -0.096431 0.155822 0.212083 0.00000 1.71751452e+00 1.55651866e+00 -3.42281770e-01 3.81228876e+02 -1.02801547e+01 2.20547367e+02 -1.17460208e+00 7.47194130e+00 9.40518712e+01 -3.5532 -1.3372 -0.0005 0.0012 0.0016 4.1981 17.1974 24.8360 36.2750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4375 24.8096 36.2608 49.1975 54.0484 69.0095 75.0092 93.0615 95.1589 130.5165 137.9688 177.4368 181.9733 216.6569 232.1606 246.1513 258.3945 268.3402 282.7234 314.6882 362.2746 382.7266 407.6209 408.4657 410.5710 461.5883 472.6254 489.0903 506.8721 527.2810 535.0839 561.4774 607.6651 619.1803 623.1075 634.1969 673.1678 692.3581 707.4693 724.0475 737.1446 758.0739 798.6059 820.0203 838.9585 840.8641 850.9881 855.3990 871.0338 886.6462 968.4948 975.4499 988.6317 997.8348 998.9773 1004.4130 1018.2066 1054.6785 1071.4427 1087.1255 1112.9768 1113.2877 1120.7814 1140.4245 1172.6819 1194.6537 1203.3731 1213.7095 1254.0767 1260.3901 1270.8392 1298.1434 1311.6816 1364.5926 1370.4166 1379.3541 1396.8219 1427.0024 1435.2082 1446.7766 1465.4396 1467.7170 1474.6774 1490.6781 1517.7024 1562.2232 1593.8842 1597.4364 1600.5976 1626.5639 1676.2957 2961.7218 2994.9649 3050.1359 3062.4291 3126.4321 3144.6534 3156.5513 3163.6953 3166.0213 3171.5124 3176.5535 3194.9190 3472.6642 3521.1206 6.0990 7.3314 4.9103 7.2061 7.0493 8.1647 4.4623 5.3825 6.5846 5.3125 3.2437 5.8881 4.6835 5.5238 1.4821 3.6729 6.4691 5.4517 6.6613 8.3469 7.0315 5.5026 5.6331 4.5368 2.9449 3.5074 3.9477 2.0972 5.7771 5.0284 5.6381 4.3072 6.4065 3.3228 6.8779 1.5564 4.7369 6.5669 4.0227 2.8130 2.4319 1.9020 5.2541 1.4172 1.3659 1.9429 1.5896 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