Gaussian 09 GINC-KIMIK2022 CBGUSER 000189030 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2108999999998 1 1 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6052.inp" -scrdir="/scratch/" chk=000189030.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 000189030 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 13 17 10 37 13 7 13 28 6 16 8 10 25 9 26 27 11 12 16 14 29 15 30 18 31 18 32 35 19 33 34 36 20 21 22 38 23 39 24 40 24 41 42 1.3483 1.4885 1.3202 1.006 1.224 1.4767 1.4198 1.032 1.1168 1.3343 1.5371 1.5504 1.1352 1.5069 1.1137 1.113 1.4018 1.4025 1.3836 1.3984 1.0884 1.3976 1.0878 1.3983 1.0913 1.399 1.0913 1.1621 1.4943 1.1088 1.1045 1.0911 1.4028 1.404 1.3978 1.0899 1.3963 1.0917 1.3986 1.0905 1.3996 1.0899 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 7 7 13 4 4 4 8 8 10 7 7 7 9 9 26 8 8 11 2 2 7 9 9 14 9 9 15 1 1 3 11 11 18 12 12 18 5 5 10 1 1 1 19 19 33 14 14 15 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 37 13 28 28 8 10 25 10 25 25 9 26 27 26 27 27 11 12 12 7 16 16 14 29 29 15 30 30 3 4 4 18 31 31 18 32 32 10 35 35 19 33 34 33 34 34 15 36 36 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 117.4287 117.5262 117.7009 115.7398 117.2573 111.9457 105.3511 111.5001 111.7562 109.6214 106.4843 110.7603 110.0716 111.0645 109.6901 110.8391 104.2255 119.946 119.9936 120.0597 112.0753 126.8731 121.0391 119.8039 120.7843 119.4004 119.8093 120.6854 119.5002 126.9413 109.5159 123.293 120.209 119.8484 119.9419 120.2069 119.8895 119.903 131.3145 114.4256 114.2008 109.0264 99.2993 108.5712 114.2843 113.8631 110.6703 119.91 120.0583 120.0307 120.1389 119.8984 119.961 119.8639 120.3738 119.7621 119.9168 119.923 120.1599 120.1153 119.8997 119.9845 120.0784 120.007 119.9135 120.0615 119.9647 119.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 6 6 5 5 16 16 37 37 -1 -2 182.9737 estimate D2E/DX2|estimate D2E/DX2 179.792 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 17 17 13 13 13 37 37 13 13 13 28 28 28 7 7 28 28 4 4 4 10 10 10 25 25 25 4 4 8 8 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 2 2 7 7 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 32 1 1 33 33 34 34 17 17 21 21 17 17 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 41 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 17 17 17 10 10 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 3 4 19 33 34 7 16 8 10 25 8 10 25 1 3 1 3 9 26 27 9 26 27 9 26 27 2 16 2 16 2 16 11 12 11 12 11 12 14 29 14 29 15 30 15 30 5 35 5 35 18 31 18 31 18 32 18 32 15 36 15 36 14 36 14 36 20 21 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 -4.013 -178.3792 -82.703 157.4761 41.8591 178.9468 -2.3347 148.5145 -89.8163 25.2962 2.6836 124.3528 -120.5347 -157.1361 28.2501 -11.8238 173.5624 -65.0529 173.4715 58.5678 177.0357 55.5601 -59.3436 59.2203 -62.2554 -177.159 -112.1523 69.0442 9.6398 -169.1637 129.3195 -49.484 105.9919 -74.305 -132.3081 47.395 -17.7583 161.9449 179.9712 1.2122 0.2682 -178.4907 179.9553 -0.8676 -0.3419 178.8352 0.9062 177.9065 179.5201 -3.4796 0.0524 -179.6517 178.8286 -0.8755 0.0954 179.8039 -179.0915 0.617 -0.2985 -179.913 179.4053 -0.2092 0.2243 179.8389 -179.4842 0.1304 -90.4995 89.9613 19.5671 -159.9721 148.1061 -31.4332 -178.9443 0.8726 0.5946 -179.5884 178.9626 -1.2433 -0.5774 179.2167 -0.1923 179.5582 179.9897 -0.2598 0.1572 -179.4693 -179.6364 0.7371 -0.2284 179.5834 -179.9786 -0.1669 0.2459 -179.5658 179.8728 0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 252 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= 16290 NPrTT= 83994 LenC2= 13959 LenP2D= 43171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.01D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00267 0.00364 0.00484 0.00612 0.00888 0.01235 0.01493 0.01561 0.01940 0.02022 0.02065 0.02080 0.02081 0.02091 0.02097 0.02100 0.02102 0.02105 0.02109 0.02110 0.02111 0.02113 0.02113 0.02118 0.02123 0.02176 0.02380 0.02682 0.02773 0.04180 0.04235 0.04717 0.05411 0.05612 0.06413 0.06966 0.07158 0.07725 0.08564 0.09122 0.10523 0.11259 0.12676 0.13861 0.14172 0.15356 0.15537 0.15951 0.15993 0.15994 0.15997 0.15999 0.15999 0.16001 0.16003 0.16012 0.16039 0.17270 0.18448 0.19208 0.20084 0.21720 0.21985 0.22001 0.22004 0.22057 0.22658 0.23490 0.23553 0.24078 0.24679 0.24954 0.25066 0.25117 0.25783 0.26918 0.27449 0.28324 0.29855 0.30176 0.31885 0.32244 0.32346 0.32800 0.33221 0.33440 0.33864 0.34659 0.34669 0.34686 0.34698 0.34718 0.34759 0.34819 0.34837 0.34965 0.35052 0.39982 0.41534 0.41644 0.41670 0.41692 0.42454 0.45059 0.45357 0.45479 0.45733 0.45807 0.45834 0.46104 0.46439 0.47602 0.50271 0.55016 0.58876 0.61577 0.75074 0.80907 1.40574 RFO step: Lambda=-2.02294839D-09. 1 2 0.00144986 0.00000085 0.00000046 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.57234 2.90892 2.55877 1.88110 2.42515 2.79132 2.61279 1.93756 2.21202 2.54244 2.93738 2.90563 2.09645 2.87960 2.08784 2.08723 2.68020 2.68177 2.64733 2.67207 2.07550 2.66696 2.07496 2.67043 2.06912 2.67442 2.06919 2.14147 2.84290 2.07845 2.08292 2.06899 2.68225 2.68254 2.66685 2.07253 2.66796 2.07130 2.67445 2.06916 2.67363 2.06940 2.06987 2.05099 2.04550 2.12000 2.05407 2.04924 1.93059 1.90603 1.89086 1.97091 1.90520 1.85733 1.94082 1.88301 1.90993 1.93530 1.93093 1.86152 2.10120 2.10473 2.07717 2.00915 2.21343 2.06060 2.10405 2.09256 2.08603 2.10329 2.09609 2.08358 2.18332 1.95258 2.14707 2.09465 2.09265 2.09584 2.09642 2.09306 2.09367 2.17565 2.08352 2.01964 1.93946 1.76318 1.86494 1.97355 1.96935 1.93979 2.09076 2.09653 2.09584 2.09741 2.10077 2.08493 2.09966 2.09062 2.09289 2.09821 2.08637 2.09860 2.09375 2.09471 2.09467 2.09484 2.09446 2.09384 2.09495 2.09354 2.09465 3.26158 3.13622 -0.05394 3.10932 -1.53987 2.64506 0.61538 3.11395 -0.03219 2.69976 -1.40399 0.61216 -0.06751 2.11192 -2.15512 -2.87980 0.28294 -0.11154 3.05120 -1.00200 -3.12784 1.13644 3.13909 1.01324 -1.00566 1.07696 -1.04889 -3.06780 -1.98553 1.16019 0.17020 -2.96726 2.26011 -0.87735 1.89401 -1.23433 -2.29405 0.86080 -0.23226 2.92259 -3.12492 0.05223 0.00363 -3.10242 3.12394 -0.04066 -0.00458 3.11401 -0.01114 3.02909 3.12578 -0.11717 0.00208 -3.12993 3.10825 -0.02376 -0.00017 3.13189 -3.11892 0.01314 -0.00686 -3.13697 3.12513 -0.00498 0.00592 3.13603 -3.12613 0.00398 -1.47376 1.68087 0.49483 -2.63372 2.71513 -0.41342 -3.13473 0.00199 -0.00606 3.13066 3.13173 -0.00787 0.00309 -3.13651 0.00515 3.13497 -3.13156 -0.00174 0.00079 -3.13043 3.14037 0.00915 -0.00123 3.13025 -3.13105 0.00043 -0.00173 -3.13321 3.12949 -0.00199 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 0.00000 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 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00001 -0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00007 -0.00001 0.00008 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00007 -0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00004 -0.00006 0.00085 0.00082 0.00086 0.00014 0.00009 0.00011 0.00012 0.00014 0.00027 0.00028 0.00029 0.00020 0.00019 0.00006 0.00004 0.00016 0.00015 0.00015 0.00009 0.00008 0.00008 0.00015 0.00014 0.00014 -0.00028 -0.00023 -0.00026 -0.00021 -0.00031 -0.00027 -0.00023 -0.00022 -0.00023 -0.00022 -0.00023 -0.00021 0.00001 0.00005 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00009 0.00011 0.00004 0.00006 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00070 0.00074 0.00072 0.00076 0.00065 0.00069 0.00004 0.00005 0.00000 0.00001 -0.00007 -0.00009 -0.00003 -0.00005 0.00004 0.00001 0.00003 0.00000 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.57233 2.90887 2.55877 1.88110 2.42518 2.79133 2.61278 1.93756 2.21203 2.54243 2.93737 2.90568 2.09646 2.87960 2.08783 2.08723 2.68020 2.68176 2.64729 2.67207 2.07550 2.66696 2.07495 2.67043 2.06912 2.67441 2.06919 2.14156 2.84294 2.07845 2.08292 2.06899 2.68226 2.68252 2.66685 2.07253 2.66797 2.07130 2.67445 2.06916 2.67362 2.06940 2.06987 2.05097 2.04547 2.12004 2.05406 2.04916 1.93058 1.90611 1.89087 1.97088 1.90519 1.85730 1.94083 1.88300 1.90993 1.93530 1.93092 1.86152 2.10121 2.10473 2.07717 2.00914 2.21344 2.06059 2.10405 2.09256 2.08603 2.10329 2.09608 2.08359 2.18327 1.95262 2.14708 2.09465 2.09265 2.09584 2.09642 2.09305 2.09367 2.17571 2.08351 2.01959 1.93952 1.76315 1.86496 1.97357 1.96932 1.93975 2.09076 2.09653 2.09584 2.09742 2.10077 2.08493 2.09966 2.09062 2.09289 2.09822 2.08637 2.09859 2.09375 2.09471 2.09466 2.09484 2.09446 2.09384 2.09495 2.09354 2.09465 3.26164 3.13625 -0.05398 3.10926 -1.53902 2.64588 0.61623 3.11409 -0.03210 2.69987 -1.40387 0.61229 -0.06724 2.11220 -2.15482 -2.87959 0.28313 -0.11148 3.05124 -1.00184 -3.12769 1.13659 3.13918 1.01332 -1.00558 1.07710 -1.04875 -3.06765 -1.98581 1.15996 0.16995 -2.96747 2.25980 -0.87762 1.89378 -1.23454 -2.29428 0.86059 -0.23249 2.92238 -3.12490 0.05227 0.00362 -3.10238 3.12393 -0.04068 -0.00457 3.11401 -0.01105 3.02921 3.12582 -0.11711 0.00207 -3.12992 3.10821 -0.02378 -0.00017 3.13188 -3.11891 0.01313 -0.00685 -3.13696 3.12513 -0.00498 0.00591 3.13602 -3.12613 0.00398 -1.47306 1.68161 0.49555 -2.63296 2.71578 -0.41273 -3.13469 0.00203 -0.00606 3.13066 3.13166 -0.00795 0.00305 -3.13656 0.00518 3.13498 -3.13153 -0.00174 0.00081 -3.13040 3.14041 0.00920 -0.00127 3.13022 -3.13107 0.00043 -0.00172 -3.13321 3.12950 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.006605 0.001450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.939740e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 11 11 12 12 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 13 17 10 37 13 7 13 28 6 16 8 10 25 9 26 27 11 12 16 14 29 15 30 18 31 18 32 35 19 33 34 36 20 21 22 38 23 39 24 40 24 41 42 1.3612 1.5393 1.354 0.9954 1.2833 1.4771 1.3826 1.0253 1.1705 1.3454 1.5544 1.5376 1.1094 1.5238 1.1048 1.1045 1.4183 1.4191 1.4009 1.414 1.0983 1.4113 1.098 1.4131 1.0949 1.4152 1.095 1.1332 1.5044 1.0999 1.1022 1.0949 1.4194 1.4195 1.4112 1.0967 1.4118 1.0961 1.4153 1.095 1.4148 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 7 7 13 4 4 4 8 8 10 7 7 7 9 9 26 8 8 11 2 2 7 9 9 14 9 9 15 1 1 3 11 11 18 12 12 18 5 5 10 1 1 1 19 19 33 14 14 15 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 17 37 13 28 28 8 10 25 10 25 25 9 26 27 26 27 27 11 12 12 7 16 16 14 29 29 15 30 30 3 4 4 18 31 31 18 32 32 10 35 35 19 33 34 33 34 34 15 36 36 20 21 21 22 38 38 23 39 39 24 40 40 24 41 41 23 42 42 117.5131 117.1985 121.4673 117.6894 117.4126 110.6145 109.2076 108.3384 112.9247 109.1602 106.417 111.2006 107.8888 109.4312 110.8843 110.634 106.6572 120.3902 120.5923 119.0132 115.1156 126.8201 118.0638 120.5533 119.8947 119.5209 120.5095 120.0969 119.3806 125.0949 111.8747 123.0183 120.0148 119.9 120.0829 120.1159 119.9233 119.9586 124.6558 119.3771 115.7167 111.1226 101.0228 106.8533 113.0763 112.8356 111.1416 119.7918 120.1221 120.0829 120.1728 120.3653 119.4577 120.3019 119.7836 119.9139 120.2188 119.5402 120.2409 119.9631 120.0178 120.0156 120.0257 120.0036 119.968 120.032 119.9511 120.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 6 5 16 37 -1 186.8745 -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 17 17 13 13 13 37 37 13 13 13 28 28 28 7 7 28 28 4 4 4 10 10 10 25 25 25 4 4 8 8 25 25 7 7 26 26 27 27 8 8 12 12 8 8 11 11 2 2 7 7 9 9 29 29 9 9 30 30 11 11 31 31 12 12 32 32 1 1 33 33 34 34 17 17 21 21 17 17 20 20 19 19 38 38 19 19 39 39 20 20 40 40 21 21 41 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 17 17 17 10 10 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 3 4 19 33 34 7 16 8 10 25 8 10 25 1 3 1 3 9 26 27 9 26 27 9 26 27 2 16 2 16 2 16 11 12 11 12 11 12 14 29 14 29 15 30 15 30 5 35 5 35 18 31 18 31 18 32 18 32 15 36 15 36 14 36 14 36 20 21 20 21 20 21 22 38 22 38 23 39 23 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -3.0908 178.1507 -88.2281 151.5508 35.2584 178.4162 -1.8445 154.6849 -80.4428 35.074 -3.8681 121.0043 -123.479 -165.0002 16.2112 -6.3905 174.8208 -57.4101 -179.2121 65.1131 179.8566 58.0546 -57.6202 61.705 -60.097 -175.7718 -113.7624 66.4741 9.7519 -170.0116 129.4949 -50.2685 108.5187 -70.7217 -131.4394 49.3202 -13.3074 167.4522 -179.0446 2.9923 0.2077 -177.7554 178.9883 -2.3298 -0.2624 178.4195 -0.6382 173.5543 179.0942 -6.7133 0.1191 -179.3317 178.0898 -1.3611 -0.0095 179.4439 -178.7008 0.7526 -0.3931 -179.7352 179.0567 -0.2854 0.339 179.6813 -179.1142 0.2282 -84.4404 96.3068 28.3517 -150.9011 155.5654 -23.6874 -179.6068 0.1138 -0.3472 179.3734 179.435 -0.4507 0.1768 -179.7089 0.2949 179.6205 -179.4253 -0.0997 0.045 -179.3604 179.9299 0.5245 -0.0705 179.3502 -179.3962 0.0245 -0.0992 -179.5195 179.3064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2108999999998 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.442515 0.000000 2.302068 4.514780 0.000000 2.261119 3.283251 2.328462 0.000000 5.605694 3.057236 3.859961 4.285933 0.000000 6.564918 3.908358 4.815372 5.360840 1.116805 0.000000 3.594838 2.384358 2.849107 1.476696 3.849644 4.957017 0.000000 4.597810 2.633667 4.315138 2.498011 5.024536 6.078578 1.537137 0.000000 4.593971 4.135217 4.747491 3.018989 6.309718 7.400417 2.505096 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4.992318 7.351206 6.148454 7.236105 2.538080 4.503026 4.627010 3.829118 6.187883 5.094304 7.924496 7.105456 5.244204 3.887750 0.000000 6.491713 8.176365 7.386166 6.030488 9.940339 11.109717 6.182804 5.460427 3.936715 7.696239 3.441403 3.441135 6.567994 2.179118 2.180601 8.612858 7.407973 1.094864 6.893129 6.461117 7.256355 6.408344 7.212120 6.797598 6.079751 5.952510 5.941245 5.511256 4.344116 4.341983 2.511423 2.510847 7.811533 8.257137 8.306412 0.000000 6.182501 0.995434 5.093150 4.219490 2.687417 3.318235 3.353535 3.724801 5.242970 2.014066 6.058633 6.110726 5.060634 7.450920 7.490553 2.659292 7.372499 8.077734 8.305248 9.324945 8.442355 10.340003 9.554030 10.445121 4.021704 3.591596 3.483793 4.738705 5.795552 5.894574 8.174540 8.240927 7.923727 7.100913 3.756488 9.171299 0.000000 3.336393 8.723716 5.187313 5.336226 8.791817 9.748565 6.613621 7.297801 6.660447 7.667390 6.375186 6.759351 4.531296 6.190353 6.584450 7.694530 2.742549 6.294981 2.182655 1.096737 3.445917 2.176728 3.924897 3.440980 6.590054 8.273958 7.624408 5.105637 6.656615 7.290904 6.318035 6.988747 2.509111 3.767169 6.843996 6.494726 9.469722 0.000000 3.522590 7.293891 2.813583 4.709805 6.253923 7.061225 5.340299 6.620451 6.551953 5.949001 7.173397 6.291080 3.449875 7.522360 6.683383 5.356213 2.742168 7.290613 2.179623 3.443641 1.096087 3.925676 2.180225 3.443206 4.773454 7.213293 7.319677 5.322107 7.672855 6.130533 8.223269 6.815752 3.744494 2.475517 4.234703 7.839740 7.857647 4.349560 0.000000 5.349252 10.368612 6.664225 7.021449 10.445497 11.433398 8.028961 8.589074 7.669523 9.249058 7.479791 7.320028 6.245599 6.928959 6.755684 9.280151 4.709366 6.541824 3.446854 2.176368 3.924523 1.094951 3.443320 2.179964 7.720362 9.425012 9.129073 6.864773 8.042087 7.765594 7.094028 6.788649 4.805345 5.566318 8.345928 6.403000 11.185360 2.505950 5.020594 0.000000 5.473960 9.210042 5.050770 6.568496 8.431294 9.258191 7.029461 8.034271 7.588115 7.894902 8.182281 6.903144 5.520472 8.151727 6.864440 7.467282 4.712184 7.515766 3.446737 3.923219 2.176850 3.443181 1.095082 2.179172 6.254635 8.522470 8.888379 7.037319 8.912549 6.701913 8.843203 6.622629 5.552769 4.790256 6.393159 7.773899 9.869502 5.019901 2.511468 4.347420 0.000000 6.167501 10.577633 6.612470 7.526249 10.296997 11.229045 8.204294 8.912029 8.088927 9.345111 8.312542 7.386612 6.632374 7.878304 6.892995 9.187895 5.433887 7.156420 3.929546 3.439269 3.440472 2.179579 2.179872 1.095326 7.580099 9.535452 9.684200 7.672009 9.068450 7.495492 8.334134 6.601738 5.947075 5.947498 8.166239 7.078770 11.357789 4.344750 4.348263 2.509844 2.509740 0.000000 0.2445601 0.1658401 0.1113680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13836 LenP2D= 42606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.08D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1084.52861436141 -1083.38885226932 1.139762092085 -1084.51250659411 -1.123654324785 -1080.13782530433 4.374681289784 -1084.88412074717 -4.746295442846 -1084.86411225513 0.020008492042 -1084.89686627027 -0.032754015145 -1084.93013425403 -0.033267983757 -1084.93049530150 -0.000361047465 -1084.93067097617 -0.000175674672 -1084.93070655168 -0.000035575511 -1084.93092992423 -0.000223372547 -1084.93092787552 0.000002048701 -1084.93093057228 -0.000002696752 -1084.93093070144 -0.000000129163 -1084.93093084486 -0.000000143422 -1084.93093085587 -0.000000011005 -1084.93093085627 -0.000000000406 -1084.93093085637 -0.000000000100 -1084.93093085636 0.000000000013 -1084.93093086 20 1.080675252327e+03 -6.398669197655e+03 2.288185342859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29831350e+00 -2.52816320e+00 9.51005573e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007447208 0.001804372 -0.011746206 -0.036547963 -0.014975372 -0.008771592 0.001203180 -0.012746755 0.063695650 0.010340694 0.011818730 0.006611892 0.028315023 0.095896883 -0.061945507 -0.041741723 -0.103110860 0.059732452 -0.000997795 -0.010977933 0.018645117 -0.014756693 0.000359098 -0.003307070 -0.006312054 -0.007952047 0.000907156 0.009877050 0.013130887 0.002680257 0.001443286 -0.001501462 -0.003748427 0.001004338 0.001561252 0.003670194 -0.026171365 0.008540696 -0.066768209 0.004652246 0.001427052 -0.012565727 0.002448695 0.008217348 0.009674750 0.048774197 0.009783944 0.018524005 0.009183457 -0.008320321 -0.009764871 0.006498952 0.009334014 -0.003939282 0.002166193 -0.009668515 -0.001906925 0.001888185 -0.000457067 -0.006720282 -0.004010555 -0.005034009 0.007080807 0.006093892 0.007199404 -0.007929474 -0.001945947 0.003152716 0.010529888 0.004841776 0.009588675 0.005245107 -0.001773291 -0.006813273 -0.013641365 0.005639482 -0.003264880 0.000886709 0.004896404 0.000106789 0.003754755 0.002355173 -0.002808385 0.004645479 -0.002700603 -0.004537693 -0.003758218 -0.002742170 -0.000878862 0.005917034 0.000794453 0.000425973 -0.002429342 0.000473908 0.002027585 0.001645677 0.004253372 0.001033484 0.007811624 0.000245339 0.001160392 0.000352574 -0.018632748 -0.003211627 -0.008554664 0.001222380 0.002087362 -0.000764678 0.003795056 0.006628431 -0.003944809 0.000686043 -0.001906097 -0.003968362 -0.000364917 -0.002045587 0.001076278 0.001890345 0.001847491 -0.001639885 -0.000356771 0.000727858 0.003538901 0.001518684 0.002350309 0.001188585 0.103110860 0.019472365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1084.95376622288 -1084.95382785278 -0.000061629896 -1084.95386569247 -0.000037839691 -1084.95385150094 0.000014191532 -1084.95386678752 -0.000015286583 -1084.95386745405 -0.000000666525 -1084.95386761134 -0.000000157297 -1084.95386771284 -0.000000101501 -1084.95386771562 -0.000000002772 -1084.95386771569 -0.000000000068 -1084.95386771578 -0.000000000098 -1084.95386772 11 1.079677444389e+03 -6.343624848177e+03 2.261329492893e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.53355 0.79160 0.88537 0.92349 0.17021 0.12583 0.04583 1.17420 0.81424 0.75400 0.45554 0.96956 0.79251 0.89985 0.17247 0.06953 0.14181 1.17447 0.81399 0.74936 0.73165 0.68905 0.92663 0.95712 0.07517 0.13571 0.23183 1.17443 0.81415 0.75831 0.54417 0.80031 0.89230 0.90498 0.20279 0.14546 -0.01248 1.17436 0.81406 0.75571 0.36280 0.83363 0.85229 0.91417 0.09650 -0.05006 -0.22252 1.17441 0.81406 0.75597 0.55143 0.80813 0.86403 0.93182 0.15811 0.10779 0.19585 1.17441 0.81404 0.75564 0.55733 0.81746 0.87349 0.91321 0.20663 0.15935 0.09245 1.17442 0.81415 0.75735 0.52734 0.81753 0.86751 0.91837 0.19482 0.11996 0.02792 1.17442 0.81415 0.75716 0.52424 0.80644 0.85799 0.93949 0.13388 0.06674 0.14713 1.17445 0.81415 0.75961 0.54032 0.80730 0.87621 0.90980 0.17666 0.16497 -0.00263 0.50612 0.16420 0.50838 0.23792 0.51005 0.23311 0.47885 0.15156 0.51512 0.24418 0.51555 0.25372 0.51385 0.24027 0.51389 0.24209 0.51229 0.24026 0.50961 0.24174 0.45077 0.17836 0.51334 0.23699 0.46453 0.12652 0.51457 0.24441 0.51366 0.23618 0.51411 0.24286 0.51436 0.24544 0.51393 0.24019 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245107 -0.325324 -0.344840 -0.392826 0.040091 0.111791 -0.195342 -0.622182 0.496636 0.306123 -0.435648 -0.383746 0.387986 -0.220945 -0.222200 -0.243704 -0.484981 -0.224428 0.469064 -0.361594 -0.364025 -0.219351 -0.221634 -0.220828 0.329681 0.253704 0.256840 0.369585 0.240701 0.230731 0.245875 0.244015 0.247453 0.248648 0.370869 0.249670 0.408956 0.241018 0.250160 0.243031 0.240199 0.245878 1.00000 -3.01022679e+00 -2.38259162e+00 7.07004586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6512 -6.0559 1.7970 9.9220 -81.2486 -93.9510 -117.0068 34.0312 -10.0841 -10.6298 16.1536 3.4511 -19.6047 34.0312 -10.0841 -10.6298 -89.7778 -37.1971 -35.3207 -54.4866 -87.2226 25.3184 -3.8644 6.8821 16.6615 33.6826 -5764.8500 -3643.0536 -1636.2236 187.6598 -464.7238 -198.9689 632.3428 -235.9767 683.1060 -1366.6660 -1289.8717 -874.9489 260.5884 -198.8795 -98.2993 0 -1084.9538677 7.88E-9 3.278E-6 12.0097899,2.565812,-14.5756019,25.3013895,-7.4972928,-7.9030261 C01 [X(C18H18N3O3)] -2.9407485 -2.2469383 0.5528072 @ 0.000006103 -0.000004409 0.000001906 0.000005509 -0.000002408 0.000001228 -0.000003146 -0.000000181 0.000005734 -0.000003425 -0.000000517 -0.000003730 0.000007245 0.000011465 -0.000004211 -0.000000968 -0.000012795 0.000006060 -0.000000835 0.000005711 -0.000000866 0.000001530 -0.000002739 0.000002820 0.000000961 -0.000001601 -0.000001280 -0.000001793 -0.000006653 -0.000002748 0.000002873 -0.000002343 -0.000000761 -0.000004869 -0.000003666 -0.000002174 0.000004911 -0.000001036 -0.000004796 0.000000202 -0.000001043 -0.000001038 -0.000000837 0.000000016 -0.000002931 -0.000000114 -0.000001083 -0.000001111 -0.000003519 0.000008402 -0.000001859 -0.000002760 -0.000000380 -0.000000466 0.000000060 0.000000864 0.000008944 0.000003101 0.000005275 -0.000001147 0.000000090 -0.000001606 -0.000003212 -0.000001614 0.000002850 0.000000353 0.000000174 0.000007288 0.000001008 -0.000002524 0.000001810 0.000003685 0.000000067 0.000000331 -0.000000598 0.000000179 -0.000004023 -0.000000679 -0.000000830 -0.000002295 -0.000001287 0.000003172 -0.000001585 0.000000833 -0.000001019 -0.000003432 -0.000001790 -0.000002180 -0.000001601 -0.000002791 -0.000000072 -0.000002037 -0.000001344 -0.000003081 -0.000000581 -0.000002126 0.000002328 -0.000002170 0.000003334 0.000000999 0.000001358 0.000001479 0.000000361 0.000000639 0.000001007 -0.000002126 -0.000001066 -0.000001949 0.000000636 -0.000004012 -0.000000493 0.000000743 0.000004260 0.000002798 -0.000001157 0.000003433 0.000000615 -0.000001110 0.000004186 0.000001279 -0.000001657 0.000003766 0.000001326 -0.000001606 0.000003610 0.000000977 306.2108999999998 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000189030 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 1 1 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7224.inp" -scrdir="/scratch/" chk=000189030-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 000189030 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000197 0.000057 0.097644 0.026703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.541638e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.6640363211 276 648 276 85 85 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 0 306.2108999999998 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.505500 0.000000 2.347037 4.546647 0.000000 2.273109 3.402645 2.343577 0.000000 5.554886 2.977556 3.793016 4.304473 0.000000 6.549566 3.859674 4.783215 5.436890 1.170549 0.000000 3.652084 2.442332 2.877703 1.477105 3.796940 4.958642 0.000000 4.663374 2.734835 4.359159 2.492935 5.002407 6.109924 1.554393 0.000000 4.645561 4.249869 4.800900 2.950798 6.300368 7.446078 2.539943 1.523820 0.000000 4.439984 1.354042 3.220413 2.457729 2.432320 3.547890 1.537594 2.577259 3.919354 0.000000 4.769245 5.090973 5.546061 3.463443 7.252124 8.388212 3.547174 2.553483 1.418300 4.872585 0.000000 5.131269 5.139112 5.024925 3.729893 6.840607 7.985522 3.210815 2.556768 1.419131 4.625349 2.444979 0.000000 1.361223 4.380722 1.283336 1.382629 4.376916 5.438248 2.495136 3.761713 4.044266 3.200920 4.541418 4.502150 0.000000 5.347381 6.474106 6.367519 4.516373 8.502853 9.656707 4.739954 3.855839 2.459654 6.162068 1.414000 2.825488 5.358299 0.000000 5.670489 6.509228 5.915942 4.721085 8.151396 9.305764 4.490530 3.855257 2.457491 5.965328 2.823622 1.411295 5.322258 2.446868 0.000000 4.461621 2.463653 2.718727 3.048552 1.345402 2.511439 2.520609 3.862059 5.052631 1.400904 6.021744 5.564757 3.193112 7.225527 6.845985 0.000000 1.539334 6.781173 2.828511 3.702261 6.265650 7.135688 4.957701 6.094036 6.022772 5.614095 6.173776 6.296042 2.481612 6.577297 6.690110 5.316647 0.000000 5.768555 7.082976 6.530778 5.054006 8.901617 10.069095 5.125266 4.365563 2.841861 6.626396 2.448548 2.449282 5.705214 1.413130 1.415242 7.584263 6.822436 0.000000 2.510342 7.628075 3.454137 4.427514 7.193569 8.107891 5.512656 6.541899 6.188624 6.399213 6.375912 6.141659 3.266145 6.513694 6.282580 6.149285 1.504401 6.464870 0.000000 3.303486 8.578907 4.718392 5.225702 8.460127 9.414792 6.370728 7.162742 6.544327 7.427724 6.478372 6.457251 4.284550 6.328071 6.305161 7.354126 2.534629 6.236011 1.419385 0.000000 3.414458 7.794185 3.403661 4.878684 7.077866 7.951230 5.661590 6.785780 6.486302 6.483295 6.936734 6.188552 3.677372 7.098547 6.366930 6.076636 2.537204 6.823212 1.419537 2.451834 0.000000 4.556387 9.554389 5.668219 6.247941 9.460518 10.428401 7.229037 7.928112 7.139042 8.381161 7.111846 6.792457 5.363353 6.744567 6.405831 8.321661 3.831883 6.376631 2.455115 1.411237 2.829599 0.000000 4.638573 8.859023 4.633040 5.962940 8.249402 9.130348 6.615243 7.592190 7.088929 7.559232 7.534543 6.540820 4.893675 7.474934 6.469835 7.219497 3.833503 6.954857 2.454731 2.828186 1.411822 2.451319 0.000000 5.105965 9.682421 5.633520 6.570690 9.367845 10.301983 7.338944 8.126455 7.395376 8.440702 7.615346 6.832970 5.618731 7.308680 6.487899 8.263343 4.338609 6.738743 2.834243 2.447361 2.448266 1.415257 1.414826 0.000000 3.865061 3.190598 2.656985 2.108020 3.992800 5.140047 1.109391 2.186056 2.793547 2.135214 4.000466 2.938783 2.637945 4.995168 4.189590 2.698144 4.958771 5.072737 5.260181 6.172304 5.148186 6.870980 5.970804 6.782098 0.000000 5.626570 2.690799 4.973664 3.427881 5.059522 6.098916 2.166065 1.104835 2.177846 2.783670 3.343360 2.807675 4.599184 4.547089 4.166146 4.053028 6.995397 4.877786 7.381846 8.058251 7.465690 8.741084 8.201122 8.808204 2.490599 0.000000 4.921970 2.562729 4.897990 2.783370 5.171171 6.214535 2.185956 1.104515 2.174443 2.804424 2.650223 3.459854 4.158446 4.058683 4.626095 4.168909 6.427955 4.866702 7.056514 7.633334 7.467397 8.512311 8.366591 8.851283 3.096096 1.772061 0.000000 2.391066 3.887260 3.234192 1.025310 5.185708 6.295675 2.154206 2.561106 2.697829 3.215477 2.787164 3.689337 2.065975 3.811699 4.511442 3.981596 3.926770 4.562902 4.631728 5.178292 5.303782 6.218592 6.325637 6.729389 2.879217 3.639134 2.608761 0.000000 4.871861 4.891979 5.810885 3.537066 7.197885 8.287787 3.753535 2.761076 2.184174 4.859769 1.098306 3.442682 4.715986 2.176265 3.921503 6.058730 6.346883 3.440175 6.771977 6.896586 7.471845 7.682482 8.205400 8.301926 4.457871 3.616471 2.400554 2.712987 0.000000 5.480058 4.983143 4.886544 3.985835 6.438658 7.544524 3.166688 2.769362 2.186865 4.407935 3.443771 1.098019 4.641111 3.923265 2.172078 5.220166 6.547971 3.439799 6.364221 6.850852 6.180743 7.138495 6.501485 6.973747 2.594226 2.691485 3.820851 4.211129 4.355818 0.000000 5.819470 7.224338 7.131324 5.219967 9.300946 10.440489 5.611383 4.729812 3.449325 6.978303 2.177572 3.920362 6.029544 1.094932 3.440353 8.047872 7.007023 2.178755 6.978535 6.622683 7.715337 7.050220 8.087764 7.777891 5.966022 5.467079 4.741484 4.383597 2.501101 5.018058 0.000000 6.339744 7.282395 6.404436 5.533470 8.726267 9.860353 5.236088 4.730803 3.447823 6.669781 3.918546 2.175418 5.973394 3.439214 1.094968 7.437152 7.194164 2.179350 6.590893 6.582584 6.482535 6.463141 6.364450 6.353189 4.740076 4.900525 5.590490 5.437773 5.016310 2.496249 4.345636 0.000000 2.055889 7.360140 3.777537 4.299300 6.939232 7.760905 5.677467 6.709290 6.609472 6.295866 6.550258 7.015205 3.251447 6.898669 7.339919 6.058403 1.099866 7.282531 2.184037 2.713087 3.424721 4.101565 4.602837 4.872510 5.830605 7.681485 6.896742 4.323401 6.589023 7.383565 7.169918 7.909709 0.000000 2.137358 6.625142 2.472658 3.923068 5.642023 6.406756 5.026550 6.345759 6.500191 5.411735 6.825034 6.768502 2.584413 7.372780 7.318051 4.851958 1.102235 7.603231 2.182934 3.436045 2.697133 4.612113 4.091151 4.872528 4.978198 7.157717 6.695651 4.373341 6.975759 6.867778 7.880928 7.790073 1.816350 0.000000 3.757158 3.424748 1.702632 2.819748 2.142456 3.179029 2.641068 4.166761 5.086266 2.150450 6.032979 5.431206 2.499195 7.096394 6.588988 1.133216 4.408788 7.339427 5.151519 6.417327 4.992318 7.351206 6.148453 7.236104 2.538079 4.503026 4.627010 3.829117 6.187882 5.094304 7.924496 7.105455 5.244204 3.887750 0.000000 6.491714 8.176366 7.386166 6.030488 9.940339 11.109718 6.182804 5.460427 3.936716 7.696240 3.441403 3.441135 6.567995 2.179118 2.180601 8.612859 7.407974 1.094865 6.893129 6.461117 7.256355 6.408345 7.212121 6.797598 6.079752 5.952511 5.941246 5.511256 4.344116 4.341983 2.511423 2.510847 7.811534 8.257137 8.306411 0.000000 6.182501 0.995433 5.093151 4.219490 2.687417 3.318236 3.353535 3.724801 5.242969 2.014066 6.058633 6.110726 5.060634 7.450921 7.490553 2.659293 7.372499 8.077734 8.305248 9.324945 8.442355 10.340003 9.554030 10.445120 4.021704 3.591595 3.483793 4.738705 5.795552 5.894574 8.174540 8.240926 7.923726 7.100913 3.756488 9.171299 0.000000 3.336393 8.723717 5.187313 5.336227 8.791818 9.748565 6.613621 7.297800 6.660446 7.667389 6.375185 6.759351 4.531296 6.190353 6.584450 7.694530 2.742549 6.294980 2.182655 1.096737 3.445917 2.176728 3.924897 3.440980 6.590054 8.273957 7.624408 5.105637 6.656615 7.290904 6.318035 6.988746 2.509112 3.767168 6.843996 6.494725 9.469721 0.000000 3.522590 7.293892 2.813583 4.709806 6.253924 7.061226 5.340300 6.620451 6.551953 5.949001 7.173397 6.291081 3.449875 7.522361 6.683383 5.356213 2.742168 7.290613 2.179622 3.443641 1.096087 3.925676 2.180225 3.443206 4.773455 7.213293 7.319678 5.322107 7.672855 6.130534 8.223269 6.815753 3.744494 2.475516 4.234703 7.839740 7.857648 4.349559 0.000000 5.349252 10.368612 6.664224 7.021450 10.445498 11.433398 8.028961 8.589074 7.669523 9.249058 7.479791 7.320028 6.245599 6.928959 6.755684 9.280151 4.709366 6.541824 3.446854 2.176368 3.924522 1.094951 3.443321 2.179964 7.720363 9.425012 9.129073 6.864772 8.042087 7.765595 7.094028 6.788650 4.805345 5.566318 8.345927 6.403000 11.185359 2.505949 5.020594 0.000000 5.473960 9.210042 5.050769 6.568495 8.431294 9.258191 7.029460 8.034270 7.588114 7.894901 8.182280 6.903144 5.520472 8.151727 6.864440 7.467281 4.712183 7.515765 3.446736 3.923219 2.176850 3.443181 1.095082 2.179172 6.254635 8.522469 8.888379 7.037318 8.912548 6.701913 8.843203 6.622629 5.552769 4.790255 6.393158 7.773899 9.869501 5.019901 2.511467 4.347421 0.000000 6.167501 10.577634 6.612469 7.526249 10.296997 11.229045 8.204294 8.912029 8.088927 9.345111 8.312542 7.386612 6.632374 7.878304 6.892996 9.187895 5.433887 7.156419 3.929547 3.439269 3.440472 2.179580 2.179873 1.095326 7.580100 9.535452 9.684200 7.672009 9.068450 7.495492 8.334134 6.601738 5.947076 5.947497 8.166239 7.078770 11.357789 4.344750 4.348262 2.509845 2.509741 0.000000 C18H18N3O3(1+) 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 0 306.2108999999998 AuxInfo=1/0/N:18,24,14,15,22,23,11,12,20,21,8,16,17,9,19,7,10,13,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.1,20.2,23.1/rA:42OOO1NN2N1CCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s7;s8;s2s7;s9;s9;s1s3s4;s11;s12;s5s10;s1;s14s15;s17;s19;s19;s20;s21;s22s23;s7;s8;s8;s4;s11;s12;s14;s15;s17;s17;s16;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2445601 0.1658401 0.1113680 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 13836 LenP2D= 42606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.08D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1084.55255858379 -1083.40711754082 1.145441042965 -1084.54876409047 -1.141646549646 -1080.23634664317 4.312417447297 -1084.91865495524 -4.682308312073 -1084.88685251914 0.031802436104 -1083.77709284717 1.109759671975 -1083.77700341507 0.000089432092 -1082.80622029772 0.970783117350 -1084.26047564080 -1.454255343075 -1081.44249417690 2.817981463903 -1084.63406393471 -3.191569757812 -1084.86779330936 -0.233729374651 -1084.92389760937 -0.056104300017 -1084.94748796374 -0.023590354370 -1084.95307947826 -0.005591514520 -1084.95375002676 -0.000670548500 -1084.95385548922 -0.000105462461 -1084.95387475309 -0.000019263861 -1084.95387558348 -0.000000830392 -1084.95387597702 -0.000000393537 -1084.95387600681 -0.000000029792 -1084.95387601100 -0.000000004190 -1084.95387601149 -0.000000000498 -1084.95387601153 -0.000000000039 -1084.95387601152 0.000000000008 -1084.95387601 26 1.079677407787e+03 -6.343624753071e+03 2.261329432952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271961. 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= 38226 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= 1.62D-14 1.00D-09 XBig12= 3.51D+03 3.68D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.00D+03 9.15D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.18D+00 1.64D-01. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.70D-03 8.27D-03. 95 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 6.18D-07 5.24D-05. 11 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.72D-11 8.28D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 4.01D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 613 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.611 90.609 264.530 2.571 -21.976 184.919 785.866 304.603 585.145 -5.374 -91.375 403.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4888.200S 2017-10-24T21:35:54.000+02:00 -19.01174 -18.92728 -18.89317 -14.33839 -14.30501 -14.17373 -10.19765 -10.18582 -10.13833 -10.11724 -10.06389 -10.03906 -10.02493 -10.00821 -10.00758 -10.00721 -10.00318 -10.00312 -10.00110 -9.99539 -9.99489 -9.99227 -9.99103 -9.99079 -1.23473 -1.19758 -1.14306 -1.05957 -1.00332 -0.98379 -0.89001 -0.87491 -0.86661 -0.82404 -0.80286 -0.77427 -0.76892 -0.76148 -0.75236 -0.73229 -0.70610 -0.68024 -0.66826 -0.64659 -0.63812 -0.63326 -0.63113 -0.62466 -0.60281 -0.59773 -0.59495 -0.57990 -0.56885 -0.55661 -0.55299 -0.54350 -0.53358 -0.52260 -0.51605 -0.50828 -0.50658 -0.50433 -0.49309 -0.49160 -0.47266 -0.47002 -0.46708 -0.46210 -0.45768 -0.45356 -0.42703 -0.41959 -0.41645 -0.40796 -0.40230 -0.40167 -0.39800 -0.38464 -0.37973 -0.37282 -0.36680 -0.32589 -0.32285 -0.31454 -0.31266 -0.29631 -0.29393 -0.17714 -0.15554 -0.15174 -0.14291 -0.13937 -0.13814 -0.12350 -0.07542 -0.05974 -0.04475 -0.04222 -0.03525 -0.01601 -0.01034 -0.00627 0.00214 0.00450 0.01288 0.02426 0.02617 0.04149 0.04433 0.04711 0.05077 0.05374 0.05808 0.06101 0.06337 0.06684 0.06909 0.07161 0.07256 0.07743 0.08120 0.09345 0.09884 0.10510 0.12019 0.12801 0.13601 0.14042 0.14856 0.15018 0.15924 0.16451 0.17268 0.17945 0.18381 0.18754 0.19040 0.19273 0.19765 0.20179 0.20897 0.21218 0.21622 0.22083 0.22752 0.23358 0.24420 0.24685 0.25287 0.25607 0.25956 0.26147 0.26421 0.27085 0.27446 0.27836 0.28439 0.28516 0.28771 0.29690 0.29909 0.30550 0.30995 0.31367 0.31542 0.31786 0.31937 0.32225 0.33241 0.33783 0.33848 0.34917 0.35529 0.36032 0.37375 0.38020 0.38483 0.39472 0.40038 0.41122 0.41428 0.42286 0.43266 0.46116 0.47483 0.48201 0.49076 0.51126 0.52349 0.52498 0.53004 0.53626 0.54007 0.54067 0.55685 0.57081 0.57776 0.58277 0.58514 0.62281 0.62380 0.64078 0.65236 0.66189 0.67764 0.68515 0.69119 0.70200 0.72898 0.74104 0.76112 0.76522 0.78027 0.80548 0.82571 0.82953 0.82966 0.84700 0.85091 0.86874 0.87890 0.88286 0.90942 0.92193 0.92829 0.93806 0.95095 0.95341 0.99521 1.01976 1.02161 1.04088 1.04932 1.06126 1.08061 1.08834 1.12870 1.13518 1.15450 1.17067 1.18219 1.21039 1.22859 1.24235 1.26790 1.31189 1.35794 1.40121 1.40964 1.48784 1.58565 1.63321 22.14589 22.21863 22.24116 22.26488 22.41283 22.42641 22.44150 22.45587 22.46672 22.47739 22.49921 22.53188 22.56122 22.56437 22.57765 22.58478 22.67641 22.68744 31.05018 31.31516 31.36330 41.28479 41.39223 41.41760 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 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245223 -0.325319 -0.345020 -0.392915 0.040134 0.111799 -0.195617 -0.622051 0.496672 0.306194 -0.435624 -0.383733 0.388416 -0.221027 -0.222210 -0.243765 -0.484865 -0.224445 0.468729 -0.361401 -0.363818 -0.219496 -0.221644 -0.220746 0.329770 0.253661 0.256825 0.369604 0.240688 0.230741 0.245915 0.244022 0.247458 0.248597 0.370882 0.249675 0.408966 0.240970 0.250092 0.243086 0.240185 0.245836 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.245223 0.083647 -0.345020 -0.023310 0.040134 0.111799 0.134153 -0.111566 0.496672 0.306194 -0.194936 -0.152992 0.388416 0.024888 0.021812 0.127117 0.011191 0.025230 0.468729 -0.120431 -0.113726 0.023590 0.018542 0.025091 1.00000 -3.60719249e+00 -9.93629420e-01 -6.40355890e-02 3.71611063e+02 9.06086748e+01 2.64530430e+02 2.57112832e+00 -2.19757601e+01 1.84919257e+02 -8.6285 -4.4117 -0.0006 -0.0004 0.0005 7.0715 14.0276 17.3854 26.9607 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 13.7418 17.2519 26.9473 36.4029 37.7853 46.5705 51.3268 64.5052 107.1875 124.0692 128.3709 151.9372 174.6218 190.7848 223.8205 257.1904 261.5083 293.4594 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