Gaussian 09 GINC-KIMIK2077 CBGUSER 000213002 EM64L-G09RevD.01 17-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 236.13939999999985 0 1 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7413.inp" -scrdir="/scratch/" chk=000213002.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213002 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 17 13 18 17 18 17 39 40 18 41 42 8 12 13 19 9 20 21 10 22 23 11 24 25 14 26 27 28 29 30 31 15 32 33 16 34 35 36 37 38 1.4634 1.3827 1.4635 1.3815 1.2141 1.2134 1.3884 1.0084 1.0096 1.3938 1.0098 1.0109 1.5391 1.5368 1.5342 1.1242 1.5341 1.1084 1.1084 1.5347 1.1136 1.1057 1.5349 1.1065 1.1075 1.5343 1.1067 1.1081 1.1054 1.1052 1.1047 1.1133 1.5353 1.1067 1.107 1.5272 1.1075 1.1078 1.0958 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 17 17 39 18 18 41 8 8 8 12 12 13 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 14 14 26 1 1 1 7 7 28 2 2 2 7 7 30 11 11 11 15 15 32 14 14 14 16 16 34 15 15 15 36 36 37 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 12 13 19 13 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 3 5 5 4 6 6 117.2095 116.7754 120.5046 118.7345 117.0205 119.5219 117.8595 115.9827 110.3651 112.938 108.2996 110.2254 107.7218 107.0846 112.5947 109.726 109.1815 109.5765 109.4557 106.0967 111.2355 109.6405 110.4129 109.4571 109.8823 106.0769 111.2188 110.1015 109.7884 109.9162 109.6731 106.0092 111.4549 109.9539 109.6662 109.938 109.9055 105.7652 109.8559 100.053 109.1384 113.7217 112.9216 110.3401 109.3059 109.9705 101.569 112.6502 112.0642 110.7115 111.4546 110.0016 109.9087 109.8048 109.7521 105.7617 111.7439 109.864 109.8026 109.7303 109.7187 105.8089 111.6022 111.1729 111.5688 107.4579 107.3888 107.4257 124.7599 108.6807 126.5256 124.775 108.6438 126.5659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 12 12 18 18 18 13 13 39 39 40 40 41 41 42 42 12 12 12 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 17 17 13 13 13 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 28 29 3 5 7 30 31 4 6 1 3 1 3 2 4 2 4 9 20 21 9 20 21 9 20 21 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 36 37 38 36 37 38 36 37 38 -78.2063 161.8987 46.1014 -2.3549 175.6476 104.2698 -19.8867 -137.1758 7.8657 -170.7867 9.8011 -172.241 167.3728 -14.6693 -12.3484 169.0297 -162.6664 18.7117 172.525 -65.1472 50.7394 -63.5906 58.7372 174.6238 54.8312 177.1589 -66.9544 -128.5568 -17.3702 109.359 106.0067 -142.8067 -16.0775 -10.5077 100.6789 -132.5919 -61.3563 61.2124 -173.151 62.6049 -174.8264 -49.1898 179.5162 -57.9151 67.7215 -170.626 68.1677 -48.3549 66.962 -54.2444 -170.767 -48.9959 -170.2023 73.2751 -177.788 60.1244 -56.2214 -56.4744 -178.5619 65.0922 59.6345 -62.453 -178.7989 -179.4241 -57.2513 58.6426 -57.2292 64.9436 -179.1625 58.942 -178.8852 -62.9913 -179.8055 58.1579 -57.8999 58.0125 -64.024 179.9182 -58.0107 179.9527 63.8949 -179.9292 -57.8873 58.0864 -57.7789 64.2629 -179.7634 58.0747 -179.8835 -63.9097 60.1592 -179.8805 -59.9838 -61.9595 58.0008 177.8975 -177.8082 -57.8479 62.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10177 LenP2D= 31741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.27D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00272 0.00293 0.00302 0.00307 0.00312 0.00361 0.00405 0.00477 0.00548 0.01069 0.01301 0.01554 0.01728 0.01815 0.02001 0.02125 0.03318 0.03403 0.03415 0.03442 0.03473 0.03490 0.03614 0.04616 0.04764 0.04769 0.04774 0.04793 0.04805 0.04816 0.05141 0.05478 0.05552 0.05572 0.05657 0.06309 0.06521 0.06928 0.07506 0.08318 0.08381 0.08420 0.08426 0.08451 0.08660 0.11386 0.11801 0.12199 0.12254 0.12266 0.12291 0.12307 0.12413 0.13678 0.13934 0.15310 0.15993 0.16001 0.16005 0.16010 0.16019 0.16047 0.17185 0.18865 0.21692 0.21904 0.21918 0.21950 0.22554 0.22909 0.23985 0.24564 0.24969 0.25062 0.26129 0.26706 0.28436 0.28674 0.28956 0.28979 0.29018 0.29053 0.29560 0.29993 0.30857 0.31430 0.31942 0.32123 0.32395 0.32802 0.32814 0.32839 0.32865 0.32877 0.32890 0.32928 0.32954 0.32956 0.33034 0.33089 0.33127 0.33367 0.33696 0.34149 0.34168 0.34311 0.34889 0.40931 0.41785 0.45488 0.45873 0.46026 0.46183 0.46922 0.47842 0.49836 0.50542 0.76989 0.98091 RFO step: Lambda=-1.42095860D-08. 1 2 0.00046787 0.00000018 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.80946 2.66203 2.81808 2.66253 2.37575 2.37472 2.60467 1.92184 1.91948 2.60410 1.92170 1.91946 2.92743 2.91682 2.91190 2.09874 2.92032 2.09681 2.09416 2.92100 2.09241 2.09905 2.91999 2.09903 2.09783 2.92011 2.09859 2.09731 2.08135 2.08856 2.08464 2.08614 2.92133 2.09876 2.09829 2.91791 2.09646 2.09617 2.09128 2.08964 2.09117 2.00927 2.03316 2.10265 2.07106 2.10937 2.10273 2.07058 2.10956 1.95507 1.98194 1.90121 1.90715 1.87345 1.83832 1.99774 1.90700 1.88313 1.90947 1.90531 1.85579 1.96584 1.91649 1.90863 1.89512 1.90521 1.87007 1.97314 1.91180 1.90399 1.90924 1.90537 1.85665 1.98020 1.90725 1.90332 1.90679 1.90747 1.85462 1.94813 1.81456 1.89504 1.94446 1.93386 1.92399 1.93290 1.89240 1.82891 1.94862 1.93878 1.91808 1.97715 1.90954 1.90754 1.90602 1.90558 1.85397 1.97325 1.90466 1.90379 1.91217 1.91228 1.85386 1.93681 1.94756 1.93637 1.88141 1.87755 1.88134 2.17791 1.90600 2.19926 2.18431 1.90308 2.19578 -1.44939 2.73572 0.68735 -0.01563 3.13268 1.92098 -0.22262 -2.27027 0.00036 3.13707 0.00818 -3.12660 3.13364 -0.00114 -0.01613 3.12054 -3.13093 0.00574 2.94648 -1.18876 0.82189 -1.16586 0.98208 2.99274 0.87664 3.02458 -1.24795 -1.08289 0.93712 3.08597 2.98840 -1.27477 0.87408 1.00331 3.02332 -1.11101 -1.16173 0.94890 3.09664 1.03479 -3.13776 -0.99003 3.04260 -1.12996 1.01778 -3.05824 1.11065 -0.93663 1.07835 -1.03596 -3.08323 -0.94584 -3.06014 1.17577 -3.13040 1.01879 -1.00698 -1.00395 -3.13795 1.11946 1.02924 -1.10476 -3.13053 3.13589 -1.01492 1.00551 -1.01187 1.12050 3.14094 1.01325 -3.13756 -1.11713 -3.13839 1.01383 -1.00945 1.01217 -1.11880 3.14111 -1.01032 -3.14128 1.11862 3.13973 -1.01079 1.00756 -1.01053 1.12213 3.14049 1.00969 -3.14083 -1.12247 1.04408 -3.14047 -1.04223 -1.08438 1.01426 3.11250 -3.11170 -1.01306 1.08518 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00007 0.00008 0.00008 0.00006 0.00005 0.00005 0.00004 -0.00013 -0.00012 -0.00012 -0.00014 -0.00012 -0.00012 -0.00013 -0.00012 -0.00012 0.00007 0.00007 0.00005 0.00007 0.00007 0.00005 0.00006 0.00006 0.00004 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 -0.00008 -0.00008 -0.00008 0.00015 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00009 0.00003 0.00003 0.00001 -0.00003 -0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00009 0.00004 0.00007 -0.00007 -0.00005 -0.00001 0.00001 0.00005 -0.00005 0.00002 -0.00002 0.00007 -0.00008 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00006 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00007 -0.00011 -0.00007 0.00008 0.00008 -0.00008 0.00008 -0.00004 -0.00008 0.00002 -0.00004 0.00005 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00000 0.00078 0.00072 0.00089 -0.00069 -0.00049 -0.00041 -0.00046 -0.00046 0.00023 0.00015 -0.00024 -0.00003 -0.00058 -0.00037 0.00032 0.00024 -0.00007 -0.00015 -0.00012 -0.00019 -0.00019 -0.00002 -0.00009 -0.00009 -0.00001 -0.00007 -0.00007 -0.00027 -0.00031 -0.00029 -0.00037 -0.00041 -0.00039 -0.00031 -0.00035 -0.00033 -0.00045 -0.00043 -0.00037 -0.00044 -0.00042 -0.00036 -0.00051 -0.00049 -0.00044 0.00020 0.00020 0.00027 0.00023 0.00023 0.00030 0.00027 0.00027 0.00034 0.00023 0.00025 0.00024 0.00018 0.00020 0.00019 0.00016 0.00017 0.00017 -0.00023 -0.00020 -0.00024 -0.00024 -0.00021 -0.00025 -0.00028 -0.00025 -0.00029 -0.00014 -0.00014 -0.00015 -0.00016 -0.00017 -0.00017 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00015 -0.00015 -0.00016 -0.00016 -0.00016 -0.00017 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 2.80961 2.66205 2.81811 2.66252 2.37573 2.37472 2.60468 1.92183 1.91947 2.60409 1.92169 1.91945 2.92743 2.91686 2.91180 2.09877 2.92034 2.09682 2.09414 2.92095 2.09243 2.09905 2.91999 2.09902 2.09783 2.92008 2.09859 2.09732 2.08135 2.08857 2.08464 2.08613 2.92134 2.09876 2.09829 2.91790 2.09646 2.09617 2.09127 2.08963 2.09116 2.00926 2.03314 2.10262 2.07109 2.10935 2.10272 2.07059 2.10957 1.95499 1.98203 1.90125 1.90722 1.87338 1.83827 1.99773 1.90701 1.88318 1.90942 1.90533 1.85577 1.96590 1.91641 1.90865 1.89513 1.90521 1.87004 1.97310 1.91182 1.90406 1.90924 1.90536 1.85662 1.98024 1.90724 1.90330 1.90680 1.90747 1.85460 1.94820 1.81445 1.89497 1.94454 1.93394 1.92392 1.93298 1.89235 1.82882 1.94864 1.93874 1.91813 1.97713 1.90957 1.90755 1.90602 1.90557 1.85395 1.97325 1.90467 1.90377 1.91216 1.91229 1.85385 1.93682 1.94756 1.93638 1.88141 1.87754 1.88134 2.17787 1.90606 2.19923 2.18429 1.90310 2.19578 -1.44861 2.73643 0.68824 -0.01632 3.13219 1.92057 -0.22309 -2.27073 0.00060 3.13722 0.00794 -3.12663 3.13306 -0.00151 -0.01580 3.12078 -3.13100 0.00559 2.94636 -1.18895 0.82171 -1.16589 0.98199 2.99265 0.87664 3.02451 -1.24801 -1.08316 0.93681 3.08568 2.98803 -1.27519 0.87368 1.00300 3.02296 -1.11135 -1.16218 0.94847 3.09627 1.03436 -3.13818 -0.99039 3.04208 -1.13046 1.01734 -3.05804 1.11084 -0.93636 1.07858 -1.03573 -3.08293 -0.94556 -3.05986 1.17611 -3.13016 1.01904 -1.00674 -1.00377 -3.13775 1.11965 1.02940 -1.10459 -3.13036 3.13565 -1.01512 1.00527 -1.01211 1.12030 3.14069 1.01297 -3.13781 -1.11742 -3.13853 1.01369 -1.00960 1.01201 -1.11896 3.14094 -1.01046 -3.14143 1.11847 3.13956 -1.01096 1.00739 -1.01068 1.12199 3.14033 1.00953 -3.14099 -1.12264 1.04396 -3.14059 -1.04235 -1.08451 1.01412 3.11237 -3.11182 -1.01319 1.08506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.002025 0.000468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311696e-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 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 17 13 18 17 18 17 39 40 18 41 42 8 12 13 19 9 20 21 10 22 23 11 24 25 14 26 27 28 29 30 31 15 32 33 16 34 35 36 37 38 1.4867 1.4087 1.4913 1.409 1.2572 1.2566 1.3783 1.017 1.0157 1.378 1.0169 1.0157 1.5491 1.5435 1.5409 1.1106 1.5454 1.1096 1.1082 1.5457 1.1073 1.1108 1.5452 1.1108 1.1101 1.5453 1.1105 1.1099 1.1014 1.1052 1.1031 1.1039 1.5459 1.1106 1.1104 1.5441 1.1094 1.1092 1.1067 1.1058 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 13 17 17 39 18 18 41 8 8 8 12 12 13 7 7 7 9 9 20 8 8 8 10 10 22 9 9 9 11 11 24 10 10 10 14 14 26 1 1 1 7 7 28 2 2 2 7 7 30 11 11 11 15 15 32 14 14 14 16 16 34 15 15 15 36 36 37 1 1 3 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 40 40 41 42 42 12 13 19 13 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 14 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 3 5 5 4 6 6 115.1225 116.4917 120.4729 118.6628 120.8577 120.4775 118.6353 120.8691 112.0175 113.5568 108.9313 109.2714 107.3409 105.3281 114.4619 109.2628 107.8954 109.4048 109.166 106.3292 112.6341 109.8065 109.3562 108.5825 109.1602 107.1469 113.0524 109.5382 109.0907 109.3913 109.1698 106.3783 113.4572 109.2773 109.0523 109.251 109.2898 106.2618 111.6197 103.9667 108.5775 111.4094 110.8019 110.2366 110.7468 108.4263 104.7886 111.6475 111.0841 109.8979 113.2825 109.4084 109.2939 109.2068 109.1814 106.2245 113.0588 109.1292 109.0789 109.5593 109.5653 106.2181 110.9709 111.5868 110.9461 107.797 107.5755 107.7928 124.7849 109.2056 126.0083 125.1515 109.0387 125.8092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 17 17 17 12 12 18 18 18 13 13 39 39 40 40 41 41 42 42 12 12 12 13 13 13 19 19 19 8 8 8 13 13 13 19 19 19 8 8 8 12 12 12 19 19 19 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 11 11 11 32 32 32 33 33 33 14 14 14 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 17 17 13 13 13 18 18 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 28 29 3 5 7 30 31 4 6 1 3 1 3 2 4 2 4 9 20 21 9 20 21 9 20 21 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 14 26 27 14 26 27 14 26 27 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 36 37 38 36 37 38 36 37 -83.0442 156.7449 39.3823 -0.8953 179.4892 110.0642 -12.7554 -130.0769 0.0209 179.7409 0.4689 -179.1408 179.5442 -0.0654 -0.9241 178.7936 -179.389 0.3287 168.821 -68.1112 47.0911 -66.799 56.2689 171.4711 50.2279 173.2958 -71.502 -62.0452 53.6929 176.813 171.2227 -73.0392 50.0809 57.4853 173.2234 -63.6565 -66.5622 54.3679 177.4242 59.2893 -179.7807 -56.7243 174.3279 -64.7421 58.3143 -175.2242 63.6353 -53.665 61.7847 -59.3559 -176.6562 -54.1925 -175.333 67.3667 -179.3585 58.3725 -57.6957 -57.5223 -179.7913 64.1405 58.9711 -63.2979 -179.3661 179.673 -58.1509 57.6114 -57.9759 64.2002 179.9624 58.0547 -179.7692 -64.0069 -179.8163 58.0884 -57.8371 57.993 -64.1023 179.9722 -57.8869 -179.9821 64.0924 179.8933 -57.9141 57.7291 -57.8991 64.2936 179.9367 57.8512 -179.9561 -64.3129 59.8214 -179.9357 -59.7151 -62.1303 58.1126 178.3332 -178.287 -58.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156035 0.000000 2.302233 3.816362 0.000000 5.973577 2.300736 5.745440 0.000000 2.251514 5.757837 2.325614 7.548933 0.000000 6.149274 2.254438 5.973978 2.330304 7.923422 0.000000 2.455801 2.445475 3.214878 3.674663 4.261574 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9.201174 8.035097 2.177446 1.109246 2.182155 10.080121 7.731395 7.890305 6.803721 6.999934 5.130938 5.457501 4.786878 4.439021 3.129554 2.576957 9.374388 10.037547 7.245227 8.983711 3.093263 2.532515 1.774427 0.000000 10.223459 10.277375 11.328749 8.924383 10.847411 10.497965 9.245722 7.859701 6.726439 5.322446 4.285361 10.345239 9.872250 2.844925 2.198190 1.106658 10.773047 9.748866 9.270909 8.016391 7.751029 7.054920 6.851068 5.211099 5.502617 4.474766 4.815011 10.471141 11.319222 9.315839 10.869698 2.618927 3.166558 2.548339 3.108542 0.000000 11.271449 10.755456 12.224983 9.095682 12.032694 10.845442 9.956548 8.663346 7.357879 6.101059 4.781083 11.205675 10.348716 3.541301 2.205303 1.105790 11.808862 10.077504 9.960468 8.802886 8.755754 7.438833 7.467628 6.274085 6.267361 4.939316 4.937642 11.358376 12.115349 9.635832 11.317895 3.821479 3.820149 2.531337 2.530925 1.787602 0.000000 10.499253 9.855969 11.749733 8.234051 11.465151 9.717667 9.257577 7.849650 6.720534 5.318721 4.283268 10.398934 9.659322 2.843690 2.197833 1.106602 11.217892 9.109984 9.446833 7.797176 7.933329 6.820836 7.075430 5.503104 5.201651 4.814423 4.471622 10.395309 11.370704 9.048052 10.699682 3.165954 2.616740 3.108360 2.548254 1.785733 1.787509 0.000000 2.400772 6.737234 3.243271 8.249355 1.016995 8.478806 4.666306 4.820354 5.874441 6.435250 7.710144 3.883997 6.119749 8.554444 9.895023 10.873157 2.087062 7.786542 4.523441 5.404579 3.936751 6.798337 5.691130 5.779996 6.854687 7.583091 8.424519 4.333511 4.326178 6.835089 6.341029 8.079493 8.873199 9.794421 10.456811 10.543903 11.830540 11.165033 0.000000 3.218573 7.350224 2.607678 8.905275 1.015745 9.349159 5.138629 5.643553 6.509501 7.287818 8.394115 4.487587 6.465183 9.382253 10.586297 11.671708 2.067513 8.509930 4.650253 6.423122 4.937535 7.355717 6.059964 6.717371 7.887712 8.061191 9.053901 5.231511 4.584512 7.123626 6.447898 8.952422 9.854833 10.322513 11.112188 11.366554 12.545579 12.092033 1.767963 0.000000 6.007694 2.397154 7.342501 3.241069 8.275213 1.016918 4.682839 4.859293 5.691244 6.446587 7.540728 4.723303 3.886655 8.526373 9.727078 10.816890 7.162743 2.086773 5.712252 4.028557 5.632093 5.263356 6.559673 7.068318 5.873439 8.216006 7.209613 4.000435 4.975898 4.326837 4.321630 9.011870 8.103811 10.256908 9.468610 11.242497 11.689538 10.522864 8.288567 9.183177 0.000000 7.101084 3.216546 8.437733 2.603189 9.346310 1.015733 5.390989 5.219663 5.613832 6.123551 6.946699 5.853063 4.506005 7.801902 8.845128 9.869845 8.257836 2.066946 6.358638 4.341233 6.103468 4.974582 6.570772 6.923301 5.426981 7.737853 6.431184 5.245827 6.251318 4.525124 5.139427 8.449342 7.270622 9.476678 8.442662 10.425052 10.668968 9.488035 9.332558 10.256295 1.767986 0.000000 0.3708321 0.1657317 0.1214861 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= 215 216 216 216 216 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10186 LenP2D= 31552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.29D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 216 216 216 217 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.473606910575 -880.451585932902 0.022020977673 -880.832006354291 -0.380420421389 -880.794200045117 0.037806309174 -880.948044108648 -0.153844063530 -880.992795304215 -0.044751195567 -880.993396590897 -0.000601286682 -880.993556620589 -0.000160029692 -880.993563443477 -0.000006822888 -880.993383475590 0.000179967887 -880.993383489301 -0.000000013712 -880.993383760607 -0.000000271306 -880.993383813011 -0.000000052403 -880.993383840079 -0.000000027069 -880.993383841629 -0.000000001549 -880.993383841652 -0.000000000024 -880.993383841641 0.000000000011 -880.993383842 17 8.775127438422e+02 -4.795859900519e+03 1.669197421735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00243235e-01 -7.28167343e-01 -6.45369128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004352843 -0.019001180 -0.002332949 0.008639397 -0.000349161 -0.010100265 0.015888159 0.059953508 0.011774955 -0.049980125 0.013026745 0.036288843 0.004507468 0.004179020 -0.003028728 -0.000413342 0.005119206 0.007125122 0.000696363 -0.002983839 0.001765992 -0.001223784 0.001547315 0.003233082 -0.000979385 0.005951912 -0.003269529 0.001069738 0.003179444 0.005454995 -0.000352433 -0.001233368 -0.005752503 0.002415099 -0.004736430 -0.005035655 0.013007553 0.002280285 0.014476312 -0.000747930 0.002860002 0.005570596 -0.001071760 0.000038570 -0.000503897 -0.005462150 0.001163208 0.002424393 -0.003683938 -0.056936100 0.001016051 0.036041850 0.001285296 -0.044949817 0.000450620 0.004221295 -0.007506766 -0.000185341 -0.000370907 -0.000863621 0.000685880 -0.000818599 0.000969791 -0.001340015 -0.005130372 -0.001835741 0.000328131 -0.003762291 0.001440980 -0.000138090 -0.002628186 0.000423016 0.000057431 0.001638467 -0.000717309 0.000051220 -0.002133516 0.001166887 0.000040286 0.000814547 -0.001080648 -0.004197555 0.006856095 -0.000646519 -0.002333931 0.001003510 -0.000663097 0.000222078 -0.000347267 -0.001493748 -0.009435320 -0.006824476 0.001857818 -0.000019260 -0.002343111 0.000780090 -0.000031111 0.001893098 -0.001044145 0.000872485 -0.001186658 0.000555777 0.000819592 0.000891631 -0.000651322 0.000372415 -0.006948782 -0.000960785 -0.006282719 0.001480998 0.003409817 0.000138341 0.003459377 -0.005993133 -0.005659242 -0.007226731 -0.003980134 0.003433560 0.004978112 0.006173052 0.007814826 -0.005589504 -0.002945832 -0.008367906 0.002728837 -0.000551427 0.059953508 0.011538495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.011462044337 -881.011473573365 -0.000011529028 -881.011473614160 -0.000000040795 -881.011473613271 0.000000000889 -881.011473637578 -0.000000024308 -881.011473638793 -0.000000001215 -881.011473638888 -0.000000000095 -881.011473638860 0.000000000028 -881.011473639 8 8.767148310114e+02 -4.743827456744e+03 1.643635939771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.88788 0.04281 0.17969 0.15934 1.17431 0.81428 0.72453 0.60680 0.85347 0.90479 0.89027 0.04995 0.17842 0.16001 1.17427 0.81436 0.72503 0.68378 0.88524 0.90704 0.90565 0.17167 0.21756 0.21315 1.17457 0.81440 0.80348 0.13371 0.78128 0.85752 0.81547 0.14997 0.05845 0.11609 1.17457 0.81441 0.80503 0.12809 0.82512 0.78501 0.84239 0.10516 0.14200 0.07123 0.50996 0.24779 0.51333 0.28486 0.51238 0.27469 0.51261 0.25079 0.51377 0.30110 0.51405 0.30119 0.51362 0.28998 0.51380 0.29970 0.51317 0.28860 0.51488 0.24851 0.51101 0.25454 0.50835 0.23186 0.51498 0.25578 0.51367 0.30103 0.51361 0.29786 0.51424 0.29157 0.51409 0.28903 0.51104 0.28041 0.51148 0.27420 0.51100 0.27942 0.48744 0.17664 0.48808 0.17237 0.48745 0.17679 0.48798 0.17168 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290707 -0.307215 -0.284680 -0.287665 -0.619824 -0.616829 -0.052535 -0.402905 -0.398319 -0.383520 -0.373675 -0.349704 -0.378188 -0.355324 -0.356846 -0.697736 0.295066 0.306987 0.242255 0.201811 0.212932 0.236602 0.185122 0.184762 0.196394 0.186497 0.198226 0.236613 0.234452 0.259791 0.229242 0.185296 0.188532 0.194194 0.196876 0.208553 0.214322 0.209580 0.335921 0.339550 0.335761 0.340336 0.00000 3.87181437e-01 -6.72262560e-01 -1.18459459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9841 -1.7087 -3.0109 3.5992 -118.2568 -92.4189 -102.9109 -0.8180 -8.2066 -11.6561 -13.7279 12.1100 1.6179 -0.8180 -8.2066 -11.6561 122.3715 -79.6978 -52.8550 119.0622 -4.3710 -24.9309 40.5790 51.5255 -20.4860 -13.6070 -8420.2410 -2141.0262 -742.5474 -86.6526 -138.4881 -275.3261 199.7449 -91.6324 299.7536 -1611.6622 -1530.2221 -358.3033 112.5214 45.8702 36.1313 0 -881.0114736 4.831E-9 9.853E-6 -10.2063567,9.0034686,1.2028881,-0.6081287,-6.1013965,-8.6660276 C01 [X(C12H24N2O4)] 0.3871814 -0.6722626 -1.1845946 @ 0.000037374 -0.000022562 -0.000008712 0.000004617 0.000018850 -0.000008716 0.000005209 -0.000004879 -0.000018699 0.000000206 0.000000481 -0.000006026 0.000005027 -0.000005909 0.000016587 -0.000004942 0.000008080 -0.000002886 -0.000001563 0.000045516 -0.000000576 0.000013466 -0.000017844 -0.000003459 -0.000014762 -0.000011416 0.000000860 0.000012466 0.000004439 0.000004324 -0.000007094 -0.000002338 0.000000257 -0.000029329 0.000028218 0.000012999 -0.000012106 -0.000018855 0.000015824 0.000005540 -0.000001369 0.000001999 -0.000001115 -0.000001910 0.000002852 0.000000029 -0.000003611 0.000001829 -0.000030567 0.000006051 0.000014107 0.000003779 -0.000011959 -0.000011071 0.000005143 -0.000000408 0.000011261 -0.000003280 -0.000000383 -0.000002876 -0.000002913 0.000010057 -0.000000744 0.000000755 0.000003128 -0.000002910 0.000000850 0.000004504 -0.000000568 -0.000000142 0.000002354 0.000001765 -0.000003077 -0.000006813 -0.000000416 0.000000410 0.000002948 0.000000830 0.000001707 -0.000000105 -0.000000077 0.000002830 -0.000005834 -0.000006509 0.000006969 -0.000000724 -0.000007331 -0.000001622 0.000001014 -0.000011454 -0.000000013 -0.000002600 -0.000012275 -0.000000676 0.000000444 0.000002126 -0.000000591 -0.000004764 0.000002889 -0.000000919 0.000001314 0.000001540 0.000001370 -0.000001505 0.000000725 0.000000071 0.000003332 0.000004105 0.000005051 -0.000004130 0.000001109 0.000000659 -0.000006065 0.000008332 0.000002925 0.000007280 0.000011493 0.000005934 0.000004545 -0.000004278 -0.000009838 -0.000006774 -0.000003483 0.000002162 -0.000009798 -0.000004746 236.13939999999985 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213002 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000213002-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213002 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000279 0.000054 0.085614 0.026601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.785339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.4651884593 228 528 228 71 71 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 42 42 42 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 0 236.13939999999985 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.363278 0.000000 2.363391 5.294633 0.000000 6.064104 2.367078 6.989046 0.000000 2.271925 6.529657 2.349000 8.103691 0.000000 6.197165 2.269543 7.483185 2.346172 8.450388 0.000000 2.506730 2.495251 3.310847 3.781456 4.371795 4.537693 0.000000 3.041640 3.100462 4.414381 3.624833 4.803619 4.548445 1.549130 0.000000 4.383187 3.918147 5.322072 3.529894 5.800040 5.132347 2.602035 1.545365 0.000000 5.311573 5.087598 6.537691 4.340713 6.564226 5.833000 3.971283 2.572157 1.545728 0.000000 6.699677 6.183324 7.640251 4.972961 7.774349 6.797056 5.179031 3.955943 2.578252 1.545190 0.000000 1.486702 2.939642 2.774929 4.842930 3.636838 4.903991 1.543517 2.564186 3.954201 5.120583 6.478234 0.000000 3.841727 1.491264 4.281049 2.814475 5.753830 3.650265 1.540909 2.585001 3.205570 4.640528 5.638244 2.515315 0.000000 7.788603 7.445724 8.919569 6.142829 8.758172 7.780199 6.521573 5.155965 3.963966 2.583864 1.545255 7.700334 7.051468 0.000000 9.165439 8.626125 10.092135 7.087886 10.037292 8.906157 7.760697 6.501922 5.160090 3.966357 2.581872 9.038463 8.161173 1.545904 0.000000 10.313103 9.909204 11.385517 8.356897 11.117549 10.010768 9.084651 7.733496 6.504486 5.161438 3.961331 10.276100 9.546261 2.577579 1.544092 0.000000 1.408688 5.298076 1.257190 6.974268 1.378334 7.329038 3.206766 3.965764 5.042663 6.056463 7.290336 2.443967 4.476239 8.437230 9.712243 10.906542 0.000000 5.491190 1.408951 6.558538 1.256646 7.663372 1.378032 3.466817 3.550321 3.975464 4.881220 5.795933 4.170614 2.466474 6.946989 8.040106 9.267766 6.498843 0.000000 2.706751 3.412838 2.748381 4.482582 4.048034 5.526359 1.110603 2.179358 2.773235 4.203941 5.228240 2.153545 2.124291 6.635119 7.767529 9.144948 2.900846 4.357207 0.000000 3.524263 2.741852 5.197662 3.193848 5.508755 3.723994 2.182912 1.109582 2.181448 2.830780 4.259744 2.871656 2.802717 5.301260 6.699982 7.838031 4.677075 2.952927 3.092640 0.000000 2.576970 4.016376 4.213232 4.700820 4.071007 5.430296 2.164002 1.108183 2.177316 2.766576 4.221950 2.682804 3.511544 5.241329 6.656874 7.781807 3.500395 4.558446 2.564199 1.775012 0.000000 5.072682 3.540214 5.861598 2.642820 6.652820 4.573854 2.886675 2.184898 1.107258 2.169358 2.790815 4.347992 2.914414 4.232977 5.257596 6.662526 5.747075 3.338429 3.138857 2.511882 3.094032 0.000000 4.435330 4.552464 4.926439 4.322655 5.488295 6.035376 2.804184 2.181702 1.110770 2.179479 2.812728 4.176747 3.520384 4.255169 5.284470 6.689338 4.784089 4.792359 2.515337 3.097036 2.556550 1.784669 0.000000 5.041248 5.694180 6.362713 5.288879 6.016555 6.567625 4.232090 2.806082 2.184367 1.110757 2.181993 5.165802 5.199923 2.815734 4.258819 5.284248 5.729365 5.671925 4.384035 3.177871 2.540746 3.089940 2.533000 0.000000 5.589907 4.907787 7.091741 4.030081 7.076042 5.247516 4.269685 2.793451 2.178097 1.110125 2.178652 5.284884 4.795164 2.812612 4.253304 5.278640 6.535057 4.501732 4.752860 2.596465 3.065481 2.521251 3.093705 1.778079 0.000000 6.742676 6.603761 7.377293 5.558763 7.555339 7.500842 5.287239 4.249712 2.807847 2.180346 1.110527 6.622523 5.823143 2.180062 2.810729 4.250695 7.122836 6.381814 5.099834 4.797428 4.437290 3.117655 2.584807 2.538065 3.094907 0.000000 7.155876 5.935079 8.009606 4.377079 8.417435 6.373546 5.312677 4.236148 2.799794 2.176923 1.109852 6.710059 5.461317 2.180063 2.810243 4.249447 7.779898 5.365710 5.416203 4.428173 4.751318 2.554002 3.134273 3.094832 2.529398 1.776322 0.000000 2.052752 2.728216 3.783410 4.710360 4.302635 4.310985 2.199238 2.784296 4.288712 5.272767 6.714984 1.101400 2.884397 7.826017 9.229669 10.387852 3.286244 3.853619 3.084970 2.654576 2.916922 4.624295 4.754192 5.342052 5.206589 7.027593 6.918966 0.000000 2.116308 3.175141 2.469323 5.290038 3.880932 5.254003 2.194455 3.525215 4.782087 6.071921 7.349781 1.105220 2.688957 8.646493 9.927523 11.219285 2.568477 4.549826 2.521650 3.848709 3.731299 5.042392 4.884280 6.171444 6.276583 7.422065 7.504322 1.810169 0.000000 4.686490 2.116781 4.990705 2.316904 6.461345 3.841915 2.201240 2.821470 2.868548 4.295607 5.037588 3.492901 1.103144 6.499995 7.469731 8.903624 5.238074 2.490844 2.507068 3.097120 3.857974 2.267351 3.141030 5.023994 4.518312 5.194848 4.705673 3.880707 3.728592 0.000000 4.085186 2.069535 4.016169 3.640132 5.835697 4.240944 2.194757 3.541036 4.180352 5.667165 6.613782 2.743558 1.103938 8.065958 9.127089 10.545725 4.477941 3.198422 2.455473 3.828087 4.342135 3.898375 4.307049 6.177264 5.883246 6.694798 6.421298 3.248053 2.450663 1.806808 0.000000 7.613849 7.879004 8.798586 6.850555 8.361959 8.350881 6.690078 5.282937 4.258954 2.816845 2.182168 7.737538 7.437666 1.110616 2.180124 2.804516 8.212264 7.529289 6.756727 5.500911 5.132288 4.775199 4.451130 2.592189 3.141324 2.537249 3.097088 7.880101 8.723723 7.008103 8.438357 0.000000 7.981026 7.326268 9.333864 5.930629 9.147427 7.353901 6.708836 5.270788 4.252229 2.812979 2.180499 7.811373 7.156437 1.110367 2.179610 2.803643 8.787141 6.688480 6.997184 5.180893 5.405057 4.426278 4.789716 3.138553 2.584959 3.096065 2.535573 7.782267 8.792519 6.652034 8.221536 1.776371 0.000000 9.194653 8.929777 9.892477 7.508024 9.866698 9.451702 7.830896 6.682239 5.276045 4.251663 2.807917 9.140030 8.287532 2.178213 1.109400 2.182192 9.585047 8.469662 7.679396 7.051511 6.793120 5.435620 5.164435 4.449451 4.785223 2.579632 3.131293 9.457070 9.978778 7.574257 9.183571 2.533720 3.093408 0.000000 9.499246 8.445314 10.369676 6.679074 10.538653 8.583301 7.845585 6.671313 5.269375 4.247890 2.805616 9.201174 8.035097 2.177446 1.109246 2.182156 10.080121 7.731395 7.890305 6.803721 6.999934 5.130937 5.457501 4.786877 4.439021 3.129555 2.576957 9.374388 10.037546 7.245227 8.983711 3.093263 2.532515 1.774427 0.000000 10.223459 10.277375 11.328749 8.924383 10.847410 10.497964 9.245721 7.859701 6.726438 5.322445 4.285361 10.345239 9.872250 2.844925 2.198190 1.106658 10.773047 9.748866 9.270908 8.016390 7.751029 7.054919 6.851068 5.211098 5.502616 4.474766 4.815011 10.471141 11.319221 9.315839 10.869698 2.618927 3.166558 2.548338 3.108541 0.000000 11.271448 10.755456 12.224983 9.095682 12.032694 10.845442 9.956547 8.663346 7.357878 6.101058 4.781082 11.205674 10.348715 3.541300 2.205302 1.105789 11.808862 10.077504 9.960467 8.802885 8.755753 7.438832 7.467628 6.274084 6.267361 4.939316 4.937642 11.358376 12.115348 9.635831 11.317895 3.821478 3.820149 2.531337 2.530925 1.787601 0.000000 10.499253 9.855968 11.749733 8.234051 11.465151 9.717667 9.257576 7.849650 6.720533 5.318720 4.283268 10.398933 9.659321 2.843690 2.197832 1.106602 11.217892 9.109983 9.446833 7.797175 7.933328 6.820835 7.075429 5.503103 5.201650 4.814423 4.471622 10.395309 11.370703 9.048052 10.699682 3.165953 2.616740 3.108360 2.548253 1.785733 1.787508 0.000000 2.400772 6.737234 3.243272 8.249356 1.016994 8.478806 4.666306 4.820354 5.874442 6.435250 7.710144 3.883998 6.119749 8.554444 9.895023 10.873157 2.087062 7.786542 4.523441 5.404579 3.936751 6.798337 5.691129 5.779996 6.854687 7.583091 8.424519 4.333511 4.326178 6.835089 6.341029 8.079493 8.873198 9.794421 10.456810 10.543902 11.830540 11.165032 0.000000 3.218574 7.350225 2.607678 8.905275 1.015745 9.349159 5.138629 5.643553 6.509502 7.287818 8.394115 4.487587 6.465184 9.382253 10.586297 11.671709 2.067513 8.509930 4.650253 6.423122 4.937536 7.355717 6.059964 6.717372 7.887712 8.061191 9.053902 5.231511 4.584511 7.123627 6.447898 8.952423 9.854833 10.322514 11.112188 11.366554 12.545579 12.092033 1.767963 0.000000 6.007694 2.397155 7.342501 3.241069 8.275213 1.016918 4.682839 4.859293 5.691244 6.446588 7.540728 4.723303 3.886655 8.526374 9.727078 10.816891 7.162744 2.086773 5.712253 4.028558 5.632093 5.263356 6.559673 7.068318 5.873439 8.216006 7.209613 4.000435 4.975898 4.326838 4.321630 9.011871 8.103811 10.256908 9.468610 11.242497 11.689538 10.522864 8.288567 9.183177 0.000000 7.101083 3.216546 8.437733 2.603188 9.346310 1.015734 5.390989 5.219663 5.613832 6.123552 6.946699 5.853063 4.506005 7.801902 8.845128 9.869845 8.257837 2.066946 6.358638 4.341234 6.103467 4.974582 6.570772 6.923301 5.426982 7.737853 6.431184 5.245828 6.251319 4.525124 5.139427 8.449342 7.270622 9.476678 8.442662 10.425052 10.668968 9.488034 9.332559 10.256295 1.767986 0.000000 C12H24N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:16,15,14,11,10,9,8,12,13,7,17,18,5,6,3,4,1,2/E:(8,9)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:42OOO1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s10;s1s7;s2s7;s11;s14;s15;s1s3s5;s2s4s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3708321 0.1657316 0.1214861 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 10186 LenP2D= 31552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.29D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -880.495526580472 -880.373499192247 0.122027388226 -880.801994794401 -0.428495602155 -880.781643107182 0.020351687219 -880.940275265363 -0.158632158181 -881.009771651714 -0.069496386351 -881.011035188104 -0.001263536391 -881.011292992841 -0.000257804737 -881.011317891084 -0.000024898243 -881.011324983701 -0.000007092617 -881.011451463389 -0.000126479687 -881.011451117121 0.000000346268 -881.011451700852 -0.000000583731 -881.011451734795 -0.000000033943 -881.011451747652 -0.000000012858 -881.011451747796 -0.000000000144 -881.011451747825 -0.000000000029 -881.011451747801 0.000000000025 -881.011451748 18 8.767149122839e+02 -4.743827547894e+03 1.643635995403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791325. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.50D+02 4.20D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.29D+01 3.31D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 3.51D-01 8.41D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.49D-04 1.43D-03. 59 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.05D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.18D-12 8.42D-08. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.70D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.739 -6.734 165.772 1.665 -5.479 133.303 236.984 -10.741 251.714 0.017 -9.618 248.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3581.100S 2017-11-17T19:54:53.000+01:00 -18.79732 -18.79558 -18.74612 -18.74371 -14.02945 -14.02753 -10.05021 -10.04738 -9.94913 -9.94689 -9.90677 -9.88282 -9.88045 -9.87729 -9.87693 -9.87586 -9.87543 -9.87334 -1.00390 -1.00266 -0.92482 -0.92228 -0.84004 -0.83803 -0.73820 -0.71445 -0.68639 -0.64712 -0.64345 -0.60348 -0.57153 -0.54517 -0.53871 -0.51676 -0.50848 -0.50311 -0.50158 -0.48810 -0.46528 -0.45322 -0.43710 -0.41395 -0.40433 -0.39683 -0.39383 -0.39005 -0.38183 -0.37535 -0.36796 -0.36414 -0.35782 -0.35024 -0.33970 -0.32671 -0.31308 -0.30822 -0.30434 -0.29691 -0.28915 -0.28137 -0.27847 -0.26874 -0.26655 -0.26269 -0.25628 -0.24403 -0.24083 -0.23847 -0.23573 -0.22993 -0.22610 -0.00650 -0.00506 0.03295 0.04336 0.07573 0.07892 0.09291 0.09580 0.10005 0.10331 0.10613 0.11238 0.12185 0.12327 0.12697 0.13524 0.14254 0.14761 0.15330 0.15854 0.16007 0.16426 0.16667 0.17475 0.18154 0.18582 0.18871 0.19286 0.19524 0.20305 0.20594 0.21300 0.21752 0.22902 0.23285 0.23828 0.24378 0.25009 0.25242 0.25893 0.26430 0.26666 0.27301 0.28053 0.28551 0.29394 0.30439 0.31707 0.32145 0.32474 0.32873 0.33335 0.34025 0.35164 0.35905 0.36604 0.37078 0.37645 0.38625 0.39096 0.39680 0.40437 0.41957 0.42413 0.44175 0.44623 0.45220 0.46260 0.47015 0.47441 0.48624 0.49431 0.49847 0.50589 0.51214 0.52049 0.53828 0.55364 0.56379 0.57007 0.57397 0.59260 0.59502 0.61852 0.67108 0.70208 0.73673 0.74872 0.77581 0.77917 0.78992 0.79984 0.80934 0.81610 0.84057 0.85544 0.86497 0.87247 0.89725 0.89984 0.92237 0.92988 0.95319 0.96097 0.97587 0.97872 0.99275 0.99999 1.00522 1.01184 1.04941 1.05997 1.08382 1.08914 1.09566 1.11895 1.13328 1.13953 1.14794 1.15704 1.16476 1.18243 1.19645 1.20253 1.21463 1.22968 1.24037 1.24859 1.29652 1.30498 1.34586 1.39726 1.39834 1.44659 1.55330 1.66154 1.66345 1.74219 1.76738 22.34026 22.35268 22.46673 22.52381 22.58271 22.59221 22.62172 22.65211 22.67322 22.68689 22.70119 22.70823 31.43542 31.44037 41.51084 41.51640 41.53598 41.53874 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.290720 -0.307248 -0.284732 -0.287674 -0.619772 -0.616914 -0.052606 -0.402968 -0.398284 -0.383515 -0.373678 -0.349616 -0.378072 -0.355327 -0.356884 -0.697696 0.295058 0.307103 0.242258 0.201814 0.212950 0.236587 0.185112 0.184767 0.196391 0.186495 0.198231 0.236577 0.234429 0.259749 0.229239 0.185306 0.188533 0.194203 0.196881 0.208547 0.214314 0.209572 0.335931 0.339552 0.335760 0.340348 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 O O O O N N C C C C C C C C C C C C -0.290720 -0.307248 -0.284732 -0.287674 0.055711 0.059193 0.189652 0.011796 0.023415 -0.002357 0.011048 0.121390 0.110917 0.018512 0.034200 -0.065263 0.295058 0.307103 0.00000 3.90144040e-01 -1.36200209e-01 -1.35461539e+00 1.72738672e+02 -6.73401978e+00 1.65772018e+02 1.66532338e+00 -5.47916663e+00 1.33303338e+02 -7.0182 -4.2432 -0.0007 -0.0005 -0.0001 6.5138 18.7766 28.1916 32.9303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5661 28.1827 32.8831 41.2320 51.3758 55.6602 58.0835 66.5315 80.2916 103.0197 106.7408 136.0049 148.6161 155.1377 167.8075 214.6357 225.1241 229.7466 274.3703 295.7061 310.8297 363.8053 406.3793 427.9470 454.4616 476.7835 492.6080 493.4398 503.0586 517.0410 521.4409 583.0457 606.7016 639.2429 698.1809 705.8175 723.6350 733.3536 760.8588 768.7493 792.9084 816.7948 858.8794 888.0650 902.0485 930.7216 947.9904 984.4084 1000.8466 1013.2088 1017.0360 1024.8656 1051.6738 1056.7854 1057.2936 1078.4511 1078.8265 1096.2244 1106.3111 1140.3655 1151.8386 1190.0050 1217.8964 1230.0460 1242.5981 1252.4026 1266.4806 1276.2523 1284.1055 1292.1279 1297.0373 1299.6765 1307.2073 1308.5709 1319.2139 1336.1413 1350.9243 1356.7060 1364.9601 1369.9651 1385.0932 1389.8659 1447.6001 1462.2667 1462.5962 1465.9118 1467.9923 1471.5131 1476.3496 1478.3421 1484.9236 1489.1980 1586.1473 1587.2789 1683.4815 1684.7781 2949.3271 2950.5526 2955.4379 2959.8875 2967.8791 2970.2594 2970.9919 2981.8356 2985.9152 2994.9553 3010.4525 3018.7267 3021.1750 3025.8275 3033.5872 3046.7909 3067.4515 3069.2854 3094.0482 3108.1992 3558.1788 3558.8024 3716.7653 3717.1448 5.3372 4.9817 6.6446 4.7611 2.4788 2.8214 3.0420 4.5208 4.8717 3.7243 1.6475 3.1774 2.1961 2.5002 5.4679 5.8045 1.1528 3.0664 3.8898 2.5414 4.1520 2.2044 2.7012 3.1909 3.2680 2.8190 1.1937 1.1978 2.6663 1.0553 1.0832 3.4637 5.1293 4.4327 11.1554 11.4130 1.0631 1.0984 1.2128 3.9323 2.8990 1.5338 1.9670 1.8757 1.5057 1.8048 1.8710 2.1358 4.1594 1.7045 6.7022 2.9880 2.9656 1.9573 2.0402 2.1620 2.4752 1.6127 2.2248 3.0272 1.9554 1.6982 1.2778 1.3592 1.2715 1.1219 1.2652 1.2504 1.0447 1.1700 2.3404 1.1699 1.2845 1.8163 1.6773 1.4106 1.5607 1.6750 1.5759 1.4734 1.4448 1.2192 1.1005 1.0718 1.0744 1.0944 1.0680 1.0748 1.0443 1.0764 1.0880 1.0945 1.2155 1.2172 6.9293 6.9903 1.0589 1.0590 1.0611 1.0615 1.0587 1.0640 1.0372 1.0784 1.0949 1.0980 1.0989 1.0976 1.0632 1.0605 1.1040 1.1036 1.1006 1.0993 1.1076 1.1047 1.0445 1.0445 1.1058 1.1058 0.0011 0.0023 0.0042 0.0048 0.0039 0.0051 0.0060 0.0118 0.0185 0.0233 0.0111 0.0346 0.0286 0.0355 0.0907 0.1576 0.0344 0.0954 0.1725 0.1309 0.2364 0.1719 0.2628 0.3443 0.3977 0.3776 0.1707 0.1718 0.3976 0.1662 0.1735 0.6937 1.1124 1.0672 3.2038 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