Gaussian 09 GINC-KIMIK2022 CBGUSER 000243467 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21699999999976 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,13,14,15,16,21,22,9,10,11,12,25,26,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:44OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5s9;s6s10;s1;s2;s3s7;s4s8s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11683.inp" -scrdir="/scratch/" chk=000243467.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 000243467 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 11 23 12 24 25 26 7 21 8 22 25 43 26 44 11 13 21 12 14 22 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34 35 36 37 38 39 40 41 42 26 1.3782 1.4487 1.3782 1.4487 1.2094 1.2095 1.379 1.3068 1.379 1.3068 1.3978 1.0354 1.3978 1.0354 1.4221 1.402 1.4688 1.4221 1.4019 1.4687 1.3987 1.3986 1.399 1.0957 1.3991 1.0957 1.399 1.0846 1.399 1.0846 1.3962 1.088 1.3961 1.088 1.0905 1.0905 1.1055 1.1055 1.0981 1.0938 1.0938 1.0981 1.0939 1.0938 1.5703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 8 5 5 25 6 6 26 11 11 13 12 12 14 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 5 5 9 6 6 10 1 1 1 37 37 38 2 2 2 40 40 41 3 3 7 4 4 8 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 23 24 21 22 25 43 43 26 44 44 13 21 21 14 22 22 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 9 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 26 26 8 25 25 118.0907 118.0923 118.4005 118.3993 118.3919 122.1233 119.4848 118.3924 122.1237 119.4839 117.8595 119.3119 122.8285 117.8583 119.3094 122.8323 113.3666 124.9002 121.7331 113.3634 124.9021 121.7344 120.8214 119.1863 119.9923 120.822 119.1861 119.9919 118.7264 121.4314 119.8422 118.7254 121.4339 119.8407 120.1712 119.6516 120.1773 120.1715 119.6496 120.1789 120.6883 119.3614 119.9503 120.6883 119.3596 119.9521 119.0403 126.1945 114.7652 119.041 126.1934 114.7656 101.6778 110.2964 110.2935 111.021 111.0213 112.0692 101.6783 110.2908 110.3018 111.0217 111.0191 112.0678 127.6418 121.7955 110.5626 127.6413 121.7954 110.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 11 24 24 12 12 12 21 21 7 7 22 22 8 8 5 5 43 43 6 6 44 44 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 7 7 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 11 11 23 23 23 12 12 24 24 24 7 7 21 21 8 8 22 22 25 25 25 25 26 26 26 26 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 26 26 26 26 9 15 37 38 39 10 16 40 41 42 25 43 9 35 26 44 10 36 3 26 3 26 4 25 4 25 1 15 1 15 17 27 17 27 5 35 5 35 2 16 2 16 18 28 18 28 6 36 6 36 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 4 8 4 8 179.9805 -0.0226 -179.9795 -62.141 62.1829 -179.9561 0.0494 179.9423 -62.2206 62.1034 179.9953 0.0014 179.9973 0.0009 179.9991 0.0 -179.998 0.0018 -0.0018 179.9966 179.9922 -0.0093 0.0021 -179.9987 -179.9988 0.0004 179.9971 0.0001 -0.0026 -179.9996 0.0 179.9993 179.9997 -0.001 -179.9685 0.0283 0.0318 -179.9714 -179.9851 0.0096 0.017 -179.9883 -0.0045 179.9959 179.9933 -0.0063 179.9919 -0.0078 -0.0058 179.9944 -179.9968 0.0026 -0.0002 179.9992 179.9866 -0.0136 -0.0076 179.9923 0.0 179.9997 -179.9993 0.0004 -0.0025 179.9957 179.9971 -0.0047 0.0002 -179.9999 -179.9992 0.0006 0.0003 179.9998 -179.9995 0.0 -0.0001 -180.0 -179.9998 0.0003 0.0047 -179.9948 -179.9934 0.007 -179.9918 0.0089 0.0096 -179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 12028 LenP2D= 37265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.53D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00847 0.01044 0.01049 0.01058 0.01163 0.01184 0.01573 0.01575 0.01650 0.01697 0.01704 0.01705 0.01719 0.01808 0.01810 0.01914 0.01915 0.01974 0.01976 0.01980 0.01982 0.02082 0.02082 0.02093 0.02093 0.02104 0.02105 0.02116 0.02116 0.02118 0.02118 0.02126 0.02126 0.02685 0.02907 0.02964 0.04603 0.09892 0.09935 0.10614 0.10615 0.13718 0.14705 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16008 0.16102 0.16768 0.20723 0.21223 0.22000 0.22000 0.22003 0.22016 0.22223 0.22487 0.22811 0.23879 0.24478 0.24780 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25019 0.25036 0.25697 0.26424 0.27726 0.33082 0.33120 0.33875 0.33891 0.34158 0.34183 0.34320 0.34371 0.34372 0.34373 0.34754 0.34784 0.35044 0.35058 0.35428 0.35446 0.35891 0.35932 0.38414 0.38934 0.40207 0.40267 0.41664 0.41768 0.41972 0.42185 0.42659 0.44226 0.44374 0.45537 0.45812 0.45923 0.45984 0.46035 0.46044 0.47336 0.49293 0.49437 0.49848 0.50638 0.62932 0.65332 0.79673 1.00214 RFO step: Lambda=-3.18020336D-08. 1 2 0.00024723 0.00000006 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 2.65222 2.76919 2.65222 2.76919 2.39309 2.39309 2.61652 2.49669 2.61652 2.49669 2.60668 1.96083 2.60668 1.96083 2.70584 2.68679 2.76550 2.70585 2.68679 2.76550 2.67431 2.67431 2.65943 2.06852 2.65943 2.06852 2.66915 2.06670 2.66915 2.06670 2.67499 2.06847 2.67500 2.06847 2.07053 2.07053 2.08712 2.08712 2.07809 2.09169 2.09170 2.07809 2.09170 2.09169 2.92091 2.06093 2.06093 2.02270 2.02270 2.12552 2.14745 2.01021 2.12552 2.14745 2.01021 2.06813 2.09019 2.12486 2.06813 2.09020 2.12486 2.01843 2.16024 2.10452 2.01843 2.16024 2.10452 2.11323 2.05264 2.11731 2.11323 2.05264 2.11731 2.08769 2.10837 2.08712 2.08769 2.10837 2.08712 2.08835 2.09706 2.09777 2.08835 2.09706 2.09777 2.10444 2.08218 2.09656 2.10444 2.08218 2.09656 2.09939 2.14481 2.03898 2.09939 2.14481 2.03898 1.83368 1.94095 1.94102 1.91527 1.91526 1.91607 1.83368 1.94102 1.94096 1.91526 1.91527 1.91607 2.22997 2.13482 1.91839 2.22997 2.13482 1.91839 3.13966 -0.00186 -3.13982 -1.06888 1.07240 -3.13961 0.00193 3.13977 -1.07246 1.06882 3.13971 -0.00106 -3.14129 -0.00004 -3.13968 0.00105 3.14129 0.00005 0.00106 -3.14081 -3.14130 0.00002 -0.00107 3.14082 3.14131 0.00002 -3.14144 0.00008 -0.00009 3.14143 0.00019 3.14156 -3.14116 0.00021 3.13880 -0.00246 -0.00304 3.13888 3.14146 -0.00008 0.00010 -3.14143 -0.00019 -3.14156 3.14116 -0.00021 -3.13878 0.00248 0.00306 -3.13886 3.14123 -0.00057 -0.00028 3.14110 -3.14124 0.00056 0.00029 -3.14109 -0.00025 3.14140 3.14158 0.00004 0.00025 -3.14140 -3.14158 -0.00004 0.00023 -3.14152 -3.14116 0.00028 -0.00023 3.14152 3.14115 -0.00029 0.00003 -3.14140 3.14157 0.00013 -0.00003 3.14140 -3.14157 -0.00013 -3.14143 -0.00011 0.00042 -3.14145 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 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0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00006 -0.00005 0.00009 0.00009 0.00009 0.00004 0.00002 -0.00006 -0.00006 -0.00007 0.00002 0.00003 -0.00009 0.00001 -0.00002 -0.00004 0.00009 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00012 -0.00004 -0.00013 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00011 0.00003 0.00012 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00004 -0.00015 -0.00014 -0.00013 -0.00013 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00010 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00002 0.00009 0.00011 0.00006 0.00001 -0.00003 -0.00008 -0.00005 -0.00010 -0.00002 0.00004 -0.00010 0.00001 0.00000 -0.00003 0.00010 -0.00002 -0.00013 0.00019 -0.00018 0.00014 0.00015 -0.00023 0.00018 -0.00019 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00005 0.00006 -0.00005 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00005 -0.00007 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00018 0.00017 -0.00048 -0.00013 2.65223 2.76919 2.65223 2.76919 2.39310 2.39310 2.61651 2.49669 2.61651 2.49669 2.60670 1.96084 2.60670 1.96084 2.70586 2.68678 2.76553 2.70586 2.68678 2.76553 2.67432 2.67432 2.65944 2.06852 2.65944 2.06852 2.66914 2.06673 2.66914 2.06673 2.67501 2.06847 2.67501 2.06847 2.07053 2.07053 2.08712 2.08712 2.07808 2.09172 2.09173 2.07808 2.09173 2.09172 2.92087 2.06079 2.06079 2.02257 2.02257 2.12556 2.14744 2.01018 2.12556 2.14744 2.01018 2.06813 2.09020 2.12485 2.06813 2.09020 2.12485 2.01852 2.16017 2.10450 2.01852 2.16017 2.10450 2.11324 2.05261 2.11733 2.11324 2.05261 2.11733 2.08772 2.10834 2.08713 2.08772 2.10834 2.08713 2.08834 2.09705 2.09779 2.08834 2.09705 2.09779 2.10444 2.08216 2.09659 2.10444 2.08216 2.09659 2.09943 2.14476 2.03899 2.09943 2.14476 2.03899 1.83369 1.94096 1.94105 1.91528 1.91526 1.91602 1.83369 1.94105 1.94096 1.91526 1.91529 1.91602 2.22997 2.13487 1.91834 2.22997 2.13487 1.91834 3.13965 -0.00184 -3.13974 -1.06877 1.07247 -3.13960 0.00190 3.13969 -1.07252 1.06872 3.13969 -0.00102 -3.14139 -0.00003 -3.13968 0.00102 3.14139 0.00003 0.00094 -3.14062 -3.14148 0.00015 -0.00092 3.14059 3.14150 -0.00018 -3.14143 0.00006 -0.00008 3.14141 0.00019 3.14156 -3.14116 0.00022 3.13887 -0.00251 -0.00298 3.13883 3.14144 -0.00006 0.00008 -3.14141 -0.00019 -3.14156 3.14116 -0.00022 -3.13885 0.00253 0.00299 -3.13882 3.14122 -0.00057 -0.00026 3.14113 -3.14123 0.00057 0.00026 -3.14113 -0.00023 3.14140 3.14159 0.00003 0.00023 -3.14140 -3.14159 -0.00003 0.00022 -3.14152 -3.14118 0.00027 -0.00022 3.14152 3.14117 -0.00028 0.00003 -3.14142 3.14158 0.00013 -0.00003 3.14142 -3.14158 -0.00013 3.14157 0.00005 -0.00006 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.000762 0.000247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.786367e-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 R42 R43 R44 R45 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 11 23 12 24 25 26 7 21 8 22 25 43 26 44 11 13 21 12 14 22 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34 35 36 37 38 39 40 41 42 26 1.4035 1.4654 1.4035 1.4654 1.2664 1.2664 1.3846 1.3212 1.3846 1.3212 1.3794 1.0376 1.3794 1.0376 1.4319 1.4218 1.4634 1.4319 1.4218 1.4634 1.4152 1.4152 1.4073 1.0946 1.4073 1.0946 1.4125 1.0937 1.4125 1.0937 1.4155 1.0946 1.4155 1.0946 1.0957 1.0957 1.1045 1.1045 1.0997 1.1069 1.1069 1.0997 1.1069 1.1069 1.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 7 8 5 5 25 6 6 26 11 11 13 12 12 14 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 5 5 9 6 6 10 1 1 1 37 37 38 2 2 2 40 40 41 3 3 7 4 4 8 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 23 24 21 22 25 43 43 26 44 44 13 21 21 14 22 22 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34 9 35 35 10 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 26 26 8 25 25 118.0827 118.0825 115.8924 115.8924 121.7835 123.0398 115.1766 121.7836 123.0397 115.1767 118.495 119.7593 121.7457 118.495 119.7594 121.7456 115.6474 123.7726 120.5801 115.6474 123.7724 120.5801 121.0793 117.6076 121.3131 121.0793 117.6076 121.3131 119.616 120.8007 119.5833 119.616 120.8007 119.5834 119.6539 120.1527 120.1935 119.6539 120.1527 120.1935 120.5757 119.3001 120.1242 120.5757 119.3001 120.1242 120.2864 122.8888 116.8248 120.2864 122.8888 116.8248 105.0623 111.2085 111.2124 109.7371 109.7361 109.7829 105.0623 111.2123 111.2086 109.7361 109.7372 109.7829 127.768 122.3163 109.9156 127.7681 122.3163 109.9156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 11 11 11 24 24 12 12 12 21 21 7 7 22 22 8 8 5 5 43 43 6 6 44 44 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 7 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 11 11 23 23 23 12 12 24 24 24 7 7 21 21 8 8 22 22 25 25 25 25 26 26 26 26 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 26 26 26 9 15 37 38 39 10 16 40 41 42 25 43 9 35 26 44 10 36 3 26 3 26 4 25 4 25 1 15 1 15 17 27 17 27 5 35 5 35 2 16 2 16 18 28 18 28 6 36 6 36 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34 4 8 4 179.8893 -0.1065 -179.8986 -61.2423 61.4441 -179.8862 0.1103 179.8953 -61.4475 61.2389 179.8918 -0.0606 -179.9825 -0.0023 -179.8906 0.0604 179.9828 0.0027 0.0609 -179.955 -179.9831 0.001 -0.0613 179.9556 179.984 0.001 -179.9915 0.0044 -0.0053 179.9907 0.0108 179.998 -179.9751 0.012 179.8403 -0.1412 -0.174 179.8446 179.9922 -0.0044 0.0059 -179.9907 -0.0109 -179.998 179.975 -0.012 -179.8391 0.1422 0.1751 -179.8436 179.9794 -0.0327 -0.0162 179.9717 -179.98 0.0323 0.0163 -179.9713 -0.0141 179.9891 179.9993 0.0025 0.0142 -179.9891 -179.9992 -0.0025 0.0131 -179.9958 -179.975 0.0162 -0.0132 179.9958 179.9746 -0.0164 0.002 -179.9891 179.9988 0.0077 -0.002 179.989 -179.9987 -0.0077 180.0093 -0.0065 0.0242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21699999999976 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2.416070 7.201465 3.659624 10.844480 0.000000 1.403497 13.116744 6.571551 7.086589 3.708263 9.573850 4.796383 8.387940 1.431871 11.985883 0.000000 13.116742 1.403496 7.086591 6.571552 9.573850 3.708264 8.387941 4.796384 11.985884 1.431872 13.184103 0.000000 3.702663 11.918921 5.191323 6.943113 2.878628 8.881156 4.261920 7.546556 1.421787 11.200080 2.452394 12.229389 0.000000 11.918919 3.702664 6.943114 5.191325 8.881156 2.878628 7.546556 4.261920 11.200081 1.421787 12.229389 2.452394 11.718524 0.000000 2.486123 14.310855 7.657276 8.469577 4.887674 10.884991 6.086555 9.658119 2.472811 13.287568 1.415185 14.449236 2.830317 13.583964 0.000000 14.310852 2.486121 8.469579 7.657277 10.884992 4.887675 9.658120 6.086556 13.287568 2.472812 14.449235 1.415184 13.583964 2.830317 15.739941 0.000000 4.233192 13.213175 6.503213 8.342804 4.285350 10.273009 5.667771 8.929072 2.463296 12.575092 2.831894 13.575347 1.407312 13.117956 2.456193 14.941197 0.000000 13.213172 4.233192 8.342805 6.503214 10.273009 4.285350 8.929072 5.667771 12.575093 2.463296 13.575347 2.831894 13.117956 1.407312 14.941198 2.456193 14.518912 0.000000 3.755767 14.348751 7.621373 9.016283 5.110643 11.192176 6.442785 9.890754 2.841655 13.550288 2.444055 14.622613 2.440396 13.985361 1.412453 15.961259 1.415546 15.371388 0.000000 14.348749 3.755765 9.016284 7.621375 11.192176 5.110643 9.890755 6.442785 13.550288 2.841655 14.622613 2.444054 13.985360 2.440396 15.961259 1.412453 15.371388 1.415546 16.302388 0.000000 2.765742 10.624789 4.198697 4.721512 1.321190 7.083853 2.293543 5.883808 1.463439 9.491402 2.504416 10.680129 2.520446 9.784490 3.805035 11.950797 3.810216 11.149378 4.304970 12.156404 0.000000 10.624786 2.765745 4.721514 4.198698 7.083853 1.321190 5.883808 2.293543 9.491402 1.463439 10.680129 2.504417 9.784489 2.520446 11.950797 3.805035 11.149378 3.810216 12.156404 4.304970 8.176427 0.000000 1.465393 14.571001 8.409655 7.945147 5.551119 10.725555 6.261371 9.726290 3.746484 13.119381 2.460390 14.429473 4.912020 13.110564 2.882378 15.585817 5.138328 14.364885 4.294341 15.549775 4.230190 11.953468 0.000000 14.571003 1.465393 7.945157 8.409659 10.725561 5.551122 9.726295 6.261376 13.119387 3.746483 14.429479 2.460387 13.110571 4.912017 15.585823 2.882370 14.364892 5.138322 15.549781 4.294334 11.953473 4.230193 15.959511 0.000000 6.215767 7.047501 1.266370 2.466908 2.414915 3.723208 1.379396 2.396746 4.828701 6.056368 6.070769 7.158953 5.158804 6.575956 7.296891 8.474834 6.549887 7.980786 7.494085 8.827071 3.577800 4.671283 7.636977 8.379985 0.000000 7.047496 6.215772 2.466908 1.266370 3.723208 2.414916 2.396745 1.379396 6.056367 4.828702 7.158951 6.070771 6.575956 5.158805 8.474833 7.296892 7.980785 6.549887 8.827070 7.494086 4.671282 3.577801 8.379978 7.636983 1.545677 0.000000 4.557575 11.031569 4.337877 6.560190 2.530152 8.213183 3.865013 6.846368 2.159187 10.464120 3.433536 11.422768 1.094615 11.082519 3.924655 12.799549 2.186301 12.489115 3.442757 13.281185 2.712958 9.023600 5.864503 12.178637 4.514631 6.014247 0.000000 11.031567 4.557577 6.560191 4.337879 8.213184 2.530152 6.846369 3.865013 10.464120 2.159187 11.422768 3.433536 11.082520 1.094615 12.799550 3.924655 12.489116 2.186301 13.281185 3.442757 9.023601 2.712957 12.178631 5.864502 6.014248 4.514632 10.522216 0.000000 2.764749 15.282629 8.675629 9.237005 5.855910 11.760184 6.982578 10.573090 3.468113 14.172778 2.187201 15.369467 3.923880 14.399970 1.093651 16.636432 3.442376 15.736693 2.171711 16.800645 4.689437 12.865855 2.563069 16.579441 8.243442 9.345280 5.018281 13.574588 0.000000 15.282626 2.764745 9.237007 8.675631 11.760183 5.855910 10.573090 6.982578 14.172778 3.468113 15.369466 2.187201 14.399969 3.923881 16.636431 1.093651 15.736692 3.442376 16.800644 2.171712 12.865855 4.689437 16.579435 2.563059 9.345281 8.243444 13.574587 5.018282 17.555288 0.000000 5.327603 13.414217 6.802968 9.023882 4.946291 10.735446 6.322421 9.364593 3.453347 12.965023 3.926478 13.881971 2.173976 13.607049 3.446959 15.271129 1.094586 15.013905 2.181830 15.790491 4.692215 11.516343 6.209592 14.491727 7.040622 8.534650 2.526041 13.045831 4.343578 16.013851 0.000000 13.414215 5.327602 9.023883 6.802969 10.735446 4.946291 9.364594 6.322421 12.965024 3.453347 13.881971 3.926477 13.607050 2.173976 15.271130 3.446959 15.013905 1.094586 15.790492 2.181830 11.516344 4.692214 14.491721 6.209586 8.534651 7.040623 13.045831 2.526041 16.013853 4.343578 15.570232 0.000000 4.649487 15.349206 8.623605 10.111158 6.185621 12.261523 7.528130 10.949299 3.937326 14.608428 3.433624 15.659752 3.434626 15.065609 2.170315 17.007937 2.181990 16.454350 1.095677 17.372126 5.400609 13.204837 4.941963 16.523846 8.553183 9.906813 4.353977 14.370412 2.488587 17.832787 2.515932 16.881750 0.000000 15.349203 4.649484 10.111159 8.623606 12.261523 6.185622 10.949299 7.528131 14.608428 3.937326 15.659752 3.433623 15.065609 3.434626 17.007937 2.170315 16.454350 2.181990 17.372126 1.095677 13.204837 5.400609 16.523839 4.941955 9.906814 8.553184 14.370411 4.353977 17.832788 2.488588 16.881749 2.515932 18.444909 0.000000 2.348264 10.857890 4.793700 4.451386 2.133092 7.088660 2.545515 6.022670 2.195503 9.501620 2.684931 10.770379 3.487155 9.633343 4.097023 11.974427 4.657875 10.954599 4.894267 12.051130 1.104456 8.276883 3.723400 12.238830 3.924683 4.700112 3.803667 8.785800 4.793278 12.939018 5.622001 11.220910 5.969655 13.067907 0.000000 10.857888 2.348268 4.451387 4.793701 7.088659 2.133092 6.022670 2.545516 9.501620 2.195503 10.770379 2.684932 9.633342 3.487155 11.974427 4.097024 10.954598 4.657875 12.051129 4.894267 8.276883 1.104456 12.238826 3.723406 4.700113 3.924684 8.785799 3.803667 12.939018 4.793278 11.220909 5.622001 13.067906 5.969655 8.520521 0.000000 2.047975 14.526533 8.660145 7.720264 5.898248 10.574311 6.385862 9.683964 4.447336 12.927816 3.332831 14.279649 5.733973 12.801927 3.953605 15.373605 6.116751 14.003236 5.360241 15.240001 4.610838 11.843690 1.099676 15.945207 7.760541 8.311101 6.605507 11.825044 3.657247 16.395867 7.202496 14.051547 6.038307 16.178753 3.867569 12.224868 0.000000 2.132162 15.144566 8.913733 8.592881 6.055196 11.341558 6.837368 10.319874 4.115348 13.735415 2.784221 15.031775 5.138249 13.749801 2.869984 16.199748 5.188119 15.009312 4.217361 16.183139 4.755938 12.554061 1.106875 16.520383 8.196079 8.989772 6.131939 12.827896 2.361588 17.184655 6.213850 15.145992 4.732454 17.161215 4.353727 12.811746 1.804597 0.000000 2.132214 15.144782 8.913461 8.593321 6.056378 11.341108 6.838382 10.319396 4.117424 13.734977 2.785701 15.031700 5.140795 13.749005 2.871415 16.199685 5.190753 15.008550 4.219526 16.182741 4.757800 12.553550 1.106880 16.520608 8.196229 8.989821 6.134628 12.826750 2.361543 17.184862 6.216667 15.144963 4.734403 17.160839 4.356018 12.811180 1.804590 1.810993 0.000000 14.526540 2.047974 7.720278 8.660154 10.574322 5.898255 9.683975 6.385872 12.927827 4.447337 14.279660 3.332829 12.801938 5.733972 15.373616 3.953598 14.003247 6.116747 15.240012 5.360234 11.843701 4.610844 15.945212 1.099676 8.311112 7.760550 11.825055 6.605507 16.395878 3.657237 14.051558 7.202492 16.178764 6.038298 12.224878 3.867577 16.006624 16.481644 16.481880 0.000000 15.144694 2.132212 8.593386 8.913484 11.341096 6.056406 10.319387 6.838410 13.734936 4.117451 15.031636 2.785720 13.748989 5.140824 16.199621 2.871427 15.008531 5.190779 16.182698 4.219544 12.553511 4.757828 16.520503 1.106880 8.989848 8.196254 12.826756 6.134660 17.184784 2.361537 15.144961 6.216694 17.160795 4.734416 12.811121 4.356044 16.481760 17.038621 17.134815 1.804590 0.000000 15.144656 2.132162 8.592832 8.913715 11.341579 6.055171 10.319892 6.837348 13.735465 4.115316 15.031848 2.784194 13.749828 5.138210 16.199822 2.869954 15.009343 5.188077 16.183192 4.217323 12.554108 4.755913 16.520484 1.106875 8.989757 8.196062 12.827900 6.131899 17.184743 2.361572 15.146006 6.213806 17.161271 4.732418 12.811811 4.353709 16.481749 17.134578 17.038828 1.804598 1.810993 0.000000 4.662858 8.610642 3.241209 2.183178 2.135517 4.766134 1.037624 3.762025 4.009633 7.176431 4.912517 8.458983 4.877960 7.324230 6.288444 9.649107 6.254945 8.663256 6.851101 9.732589 2.547299 5.976218 5.977751 10.019802 2.048700 2.402982 4.661422 6.512036 7.076239 10.620632 7.017379 8.986066 7.946767 10.757935 2.327483 6.297570 5.928727 6.607691 6.609158 10.086285 10.578109 10.578882 0.000000 8.610640 4.662861 2.183180 3.241209 4.766135 2.135516 3.762026 1.037624 7.176432 4.009632 8.458984 4.912516 7.324231 4.877959 9.649108 6.288444 8.663256 6.254944 9.732589 6.851100 5.976219 2.547298 10.019798 5.977757 2.402983 2.048700 6.512036 4.661421 10.620633 7.076239 8.986067 7.017378 10.757935 7.946766 6.297572 2.327482 10.086278 10.578845 10.578143 5.928737 6.609183 6.607675 4.189734 0.000000 0.6422526 0.0463643 0.0432671 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 11992 LenP2D= 37141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 264 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1214.54147844136 -1214.31976444929 0.221713992073 -1214.89705426260 -0.577289813309 -1214.97715228210 -0.080098019500 -1214.98862398450 -0.011471702393 -1214.99456047109 -0.005936486595 -1214.99487638497 -0.000315913884 -1214.99489747171 -0.000021086737 -1214.99490624288 -0.000008771167 -1214.99505989404 -0.000153651163 -1214.99506269621 -0.000002802165 -1214.99506053774 0.000002158462 -1214.99506327600 -0.000002738261 -1214.99506336038 -0.000000084378 -1214.99506336158 -0.000000001196 -1214.99506336159 -0.000000000017 -1214.99506336163 -0.000000000039 -1214.99506336 17 1.210414023298e+03 -6.800384172726e+03 2.393434117258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.45161231e-05 6.46311244e-05 -1.69329869e-04 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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004084562 -0.008754605 0.001624721 0.004077887 0.008746495 -0.001615165 0.000441675 0.074522526 -0.014051853 -0.000441290 -0.074517405 0.014058603 -0.005745974 0.006289780 -0.001234333 0.005736942 -0.006290138 0.001236497 -0.001868539 0.001964350 -0.000371640 0.001881166 -0.001965591 0.000379510 -0.005530534 -0.003281037 0.000585336 0.005499588 0.003301477 -0.000588043 -0.009484263 0.002523894 -0.000515374 0.009506867 -0.002511505 0.000515167 -0.007886680 0.012225439 -0.002362032 0.007877970 -0.012244624 0.002370204 0.003942812 -0.003527750 0.000703424 -0.003950183 0.003507295 -0.000699598 -0.003394992 0.010200775 -0.001943130 0.003417944 -0.010209234 0.001944890 0.012112099 0.003441393 -0.000570867 -0.012123481 -0.003414552 0.000568598 0.012603454 -0.003553641 0.000730847 -0.012583185 0.003552917 -0.000739351 -0.011847445 -0.006610025 0.001170712 0.011843442 0.006609168 -0.001184776 -0.007561149 -0.075090914 0.014102605 0.007557776 0.075083618 -0.014113562 -0.000749685 -0.002380523 0.000439546 0.000751404 0.002377586 -0.000438237 0.004754169 -0.003910691 0.000766579 -0.004754298 0.003914936 -0.000773957 0.000780615 0.004502283 -0.000842011 -0.000782933 -0.004498973 0.000846684 0.003381734 0.001307375 -0.000226115 -0.003381692 -0.001309689 0.000225305 -0.005368589 0.000991133 -0.000211017 0.005368072 -0.000992646 0.000210850 0.006655395 -0.005082747 0.000991774 0.007106815 -0.002266624 -0.004581885 0.007064319 -0.000453873 0.005189726 -0.006654946 0.005079294 -0.000996147 -0.007063579 0.000456881 -0.005187583 -0.007103342 0.002262878 0.004586729 -0.004495980 0.002506923 -0.000502066 0.004495174 -0.002501631 0.000500434 0.075090914 0.014144024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.01252460388 -1215.01255660157 -0.000031997690 -1215.01255663843 -0.000000036864 -1215.01255666887 -0.000000030435 -1215.01255674561 -0.000000076742 -1215.01255674762 -0.000000002009 -1215.01255674785 -0.000000000227 -1215.01255674785 -0.000000000008 -1215.01255675 8 1.209359680621e+03 -6.771388605419e+03 2.379482066878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805563 -18.805563 -18.752838 -18.752838 -14.069223 -14.069219 -14.043897 -14.043896 -10.012844 -10.012790 -9.977158 -9.977157 -9.961579 -9.961578 -9.945932 -9.945932 -9.924263 -9.924263 -9.917658 -9.917658 -9.915365 -9.915365 -9.909215 -9.909215 -9.906936 -9.906936 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57.411651 57.421149 57.392416 57.392367 57.405295 57.407775 57.384840 57.404334 57.404316 57.403489 57.403375 57.395405 57.395380 57.396079 57.396129 57.381427 57.381453 80.093377 80.093289 80.047192 80.046442 105.846075 105.841731 105.841728 105.844067 1.209359680621D+03 PT3550.500S 2018-01-20T19:58:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287997 -0.288017 -0.185869 -0.185870 0.055584 0.055587 -0.381131 -0.381124 0.261555 0.261580 0.240384 0.240395 -0.346539 -0.346559 -0.364969 -0.364978 -0.249300 -0.249296 -0.225132 -0.225125 -0.378613 -0.378622 -0.535632 -0.535627 0.111018 0.111013 0.283463 0.283461 0.246412 0.246415 0.234095 0.234094 0.229677 0.229678 0.261698 0.261706 0.244427 0.227142 0.227136 0.244424 0.227143 0.227130 0.332593 0.332590 0.00000 -14.06922 -14.04390 -14.04390 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0.23981 0.51137 0.26328 0.51137 0.26329 0.51265 0.23981 0.51137 0.26329 0.51137 0.26328 0.47619 0.18582 0.47619 0.18582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287863 -0.287862 -0.238480 -0.238480 0.036450 0.036450 -0.361040 -0.361040 0.281171 0.281172 0.223645 0.223645 -0.342278 -0.342278 -0.349446 -0.349446 -0.246393 -0.246393 -0.225574 -0.225575 -0.357793 -0.357793 -0.533943 -0.533944 0.123104 0.123104 0.285181 0.285181 0.241344 0.241344 0.232521 0.232521 0.228096 0.228096 0.255085 0.255085 0.247541 0.225356 0.225333 0.247541 0.225333 0.225356 0.337983 0.337983 0.00000 2.12721008e-06 -9.03673495e-05 -4.60058781e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0002 -0.0012 0.0012 -51.8203 -138.5626 -156.3746 -32.2621 6.7438 -3.7257 63.7655 -22.9768 -40.7887 -32.2621 6.7438 -3.7257 -6.4557 84.4112 26.1961 7.3557 7.8364 3.4162 -7.2539 32.1744 9.2445 0.2935 -20218.1400 -1923.0153 -251.8174 -1173.0922 194.4022 115.4053 123.5880 -134.4566 188.4880 -3939.4209 -5131.9930 -409.6861 -243.1587 -20.8283 59.7513 0 -1215.0125567 9.163E-9 1.058E-5 47.408098,-17.0826805,-30.3254175,-23.9860502,5.0138694,-2.7699861 C01 [X(C18H18N4O4)] 0.0000021 -0.0000904 -0.0004601 @ 0.000000655 -0.000002970 0.000001881 -0.000000543 0.000003318 -0.000000887 0.000001760 0.000016175 0.000010821 -0.000001756 -0.000017132 -0.000014391 -0.000003283 0.000007230 0.000003504 0.000003309 -0.000007117 -0.000002632 0.000022588 -0.000002082 0.000004128 -0.000022625 0.000001501 -0.000006794 0.000014604 0.000019121 -0.000006976 -0.000014733 -0.000019056 0.000006790 -0.000007440 -0.000021519 0.000005545 0.000007800 0.000021073 -0.000006410 -0.000004104 -0.000000132 -0.000001171 0.000004116 0.000000162 0.000001201 -0.000002105 0.000014598 -0.000002264 0.000001839 -0.000014891 0.000002542 -0.000001017 0.000007266 -0.000000065 0.000000977 -0.000007248 0.000000021 0.000007387 -0.000005512 0.000002185 -0.000007389 0.000005449 -0.000002174 -0.000027289 -0.000002432 0.000005014 0.000027300 0.000002376 -0.000005379 -0.000013481 0.000012728 -0.000001414 0.000013533 -0.000012429 0.000000821 -0.000024581 -0.000008656 -0.000048574 0.000024314 0.000009463 0.000050620 0.000000093 -0.000002806 0.000000978 -0.000000121 0.000002795 -0.000000916 0.000005229 -0.000009182 0.000001521 -0.000005187 0.000009082 -0.000001409 -0.000001533 0.000003387 -0.000000818 0.000001524 -0.000003389 0.000000845 -0.000000731 -0.000000510 0.000000351 0.000000733 0.000000475 -0.000000340 -0.000003793 0.000001197 -0.000000913 0.000003794 -0.000001120 0.000001081 0.000002296 0.000004484 0.000000385 0.000009868 0.000003322 -0.000003696 0.000009996 0.000001645 0.000004904 -0.000002363 -0.000004483 -0.000000387 -0.000010087 -0.000001531 -0.000004800 -0.000009671 -0.000003369 0.000003745 -0.000002645 -0.000006501 0.000005274 0.000002761 0.000007219 -0.000001746 336.21699999999976 AuxInfo=1/0/N:23,24,17,18,19,20,13,14,15,16,21,22,9,10,11,12,25,26,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:44OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5s9;s6s10;s1;s2;s3s7;s4s8s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243467 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21699999999976 0 1 AuxInfo=1/0/N:23,24,17,18,19,20,13,14,15,16,21,22,9,10,11,12,25,26,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:44OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5s9;s6s10;s1;s2;s3s7;s4s8s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12336.inp" -scrdir="/scratch/" chk=000243467-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 000243467 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000114 0.000033 0.010772 0.003244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.179706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.5342729850 296 696 296 93 93 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:23,24,17,18,19,20,13,14,15,16,21,22,9,10,11,12,25,26,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:44OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5s9;s6s10;s1;s2;s3s7;s4s8s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.199126 0.000000 6.952483 6.728018 0.000000 6.728013 6.952487 3.604100 0.000000 4.086905 9.428957 2.889652 4.079732 0.000000 9.428954 4.086908 4.079733 2.889653 6.082687 0.000000 4.848880 8.369552 2.376167 2.702065 1.384605 4.799476 0.000000 8.369549 4.848884 2.702067 2.376167 4.799476 1.384605 3.592370 0.000000 2.399941 11.838503 5.207660 6.178706 2.416069 8.453610 3.659624 7.201464 0.000000 11.838501 2.399941 6.178708 5.207662 8.453611 2.416070 7.201465 3.659625 10.844481 0.000000 1.403497 13.116745 6.571551 7.086590 3.708263 9.573850 4.796384 8.387941 1.431872 11.985884 0.000000 13.116741 1.403496 7.086591 6.571552 9.573850 3.708263 8.387940 4.796384 11.985883 1.431871 13.184103 0.000000 3.702664 11.918921 5.191323 6.943113 2.878628 8.881157 4.261920 7.546555 1.421787 11.200081 2.452394 12.229388 0.000000 11.918919 3.702664 6.943114 5.191325 8.881157 2.878628 7.546556 4.261920 11.200080 1.421787 12.229389 2.452394 11.718524 0.000000 2.486123 14.310855 7.657276 8.469577 4.887674 10.884992 6.086556 9.658119 2.472812 13.287568 1.415184 14.449235 2.830317 13.583964 0.000000 14.310852 2.486121 8.469579 7.657277 10.884992 4.887674 9.658119 6.086556 13.287567 2.472811 14.449235 1.415185 13.583964 2.830317 15.739941 0.000000 4.233193 13.213175 6.503213 8.342804 4.285349 10.273009 5.667772 8.929072 2.463296 12.575093 2.831894 13.575347 1.407312 13.117956 2.456193 14.941197 0.000000 13.213172 4.233192 8.342805 6.503214 10.273010 4.285349 8.929072 5.667772 12.575093 2.463297 13.575348 2.831895 13.117956 1.407312 14.941198 2.456193 14.518912 0.000000 3.755766 14.348751 7.621373 9.016282 5.110643 11.192176 6.442785 9.890754 2.841654 13.550288 2.444054 14.622612 2.440396 13.985360 1.412453 15.961258 1.415547 15.371388 0.000000 14.348749 3.755764 9.016284 7.621375 11.192176 5.110643 9.890754 6.442785 13.550288 2.841654 14.622613 2.444055 13.985360 2.440396 15.961259 1.412453 15.371387 1.415547 16.302388 0.000000 2.765742 10.624789 4.198697 4.721513 1.321190 7.083854 2.293544 5.883808 1.463438 9.491402 2.504416 10.680129 2.520446 9.784490 3.805034 11.950797 3.810216 11.149379 4.304969 12.156404 0.000000 10.624786 2.765746 4.721513 4.198698 7.083853 1.321189 5.883808 2.293543 9.491401 1.463439 10.680129 2.504417 9.784489 2.520446 11.950797 3.805035 11.149378 3.810217 12.156403 4.304970 8.176427 0.000000 1.465393 14.571000 8.409655 7.945147 5.551119 10.725555 6.261371 9.726289 3.746485 13.119381 2.460391 14.429472 4.912020 13.110564 2.882378 15.585817 5.138328 14.364885 4.294341 15.549775 4.230190 11.953467 0.000000 14.571003 1.465393 7.945157 8.409660 10.725562 5.551122 9.726295 6.261377 13.119387 3.746483 14.429479 2.460388 13.110571 4.912018 15.585824 2.882371 14.364892 5.138323 15.549782 4.294334 11.953474 4.230194 15.959512 0.000000 6.215768 7.047501 1.266370 2.466908 2.414915 3.723209 1.379395 2.396746 4.828700 6.056368 6.070769 7.158952 5.158804 6.575956 7.296891 8.474834 6.549886 7.980786 7.494085 8.827071 3.577800 4.671283 7.636977 8.379986 0.000000 7.047496 6.215772 2.466908 1.266370 3.723208 2.414916 2.396744 1.379396 6.056366 4.828702 7.158952 6.070770 6.575955 5.158805 8.474833 7.296892 7.980785 6.549888 8.827069 7.494086 4.671282 3.577801 8.379978 7.636983 1.545677 0.000000 4.557575 11.031568 4.337877 6.560190 2.530151 8.213183 3.865013 6.846367 2.159187 10.464119 3.433536 11.422767 1.094615 11.082519 3.924655 12.799549 2.186301 12.489115 3.442757 13.281184 2.712957 9.023599 5.864504 12.178637 4.514631 6.014247 0.000000 11.031567 4.557576 6.560191 4.337879 8.213184 2.530151 6.846368 3.865013 10.464120 2.159188 11.422769 3.433536 11.082520 1.094615 12.799550 3.924655 12.489116 2.186301 13.281185 3.442757 9.023601 2.712957 12.178631 5.864502 6.014248 4.514632 10.522216 0.000000 2.764749 15.282629 8.675630 9.237005 5.855910 11.760184 6.982578 10.573090 3.468113 14.172779 2.187201 15.369467 3.923881 14.399970 1.093651 16.636432 3.442376 15.736694 2.171711 16.800645 4.689437 12.865855 2.563070 16.579442 8.243443 9.345280 5.018282 13.574588 0.000000 15.282626 2.764745 9.237006 8.675631 11.760183 5.855910 10.573089 6.982578 14.172777 3.468112 15.369466 2.187201 14.399969 3.923881 16.636431 1.093651 15.736692 3.442376 16.800644 2.171711 12.865855 4.689437 16.579434 2.563060 9.345281 8.243444 13.574586 5.018282 17.555288 0.000000 5.327603 13.414217 6.802968 9.023882 4.946291 10.735447 6.322422 9.364593 3.453347 12.965024 3.926478 13.881970 2.173976 13.607049 3.446960 15.271129 1.094586 15.013905 2.181830 15.790491 4.692215 11.516343 6.209593 14.491728 7.040622 8.534650 2.526042 13.045831 4.343578 16.013851 0.000000 13.414215 5.327602 9.023883 6.802969 10.735446 4.946290 9.364593 6.322422 12.965024 3.453347 13.881972 3.926478 13.607049 2.173976 15.271130 3.446959 15.013905 1.094586 15.790491 2.181830 11.516344 4.692214 14.491720 6.209586 8.534651 7.040623 13.045830 2.526041 16.013853 4.343578 15.570232 0.000000 4.649487 15.349206 8.623605 10.111158 6.185621 12.261524 7.528131 10.949299 3.937327 14.608429 3.433624 15.659752 3.434626 15.065610 2.170315 17.007937 2.181991 16.454351 1.095678 17.372126 5.400609 13.204837 4.941964 16.523846 8.553183 9.906813 4.353977 14.370412 2.488588 17.832788 2.515932 16.881750 0.000000 15.349203 4.649484 10.111159 8.623606 12.261523 6.185621 10.949298 7.528131 14.608428 3.937325 15.659752 3.433623 15.065609 3.434626 17.007937 2.170314 16.454350 2.181990 17.372125 1.095677 13.204837 5.400609 16.523839 4.941955 9.906813 8.553183 14.370411 4.353977 17.832788 2.488587 16.881749 2.515932 18.444909 0.000000 2.348264 10.857890 4.793701 4.451386 2.133092 7.088660 2.545516 6.022670 2.195503 9.501621 2.684931 10.770379 3.487155 9.633343 4.097023 11.974427 4.657875 10.954600 4.894266 12.051130 1.104456 8.276883 3.723400 12.238831 3.924683 4.700112 3.803667 8.785800 4.793278 12.939018 5.622001 11.220910 5.969655 13.067907 0.000000 10.857888 2.348268 4.451387 4.793701 7.088659 2.133092 6.022669 2.545516 9.501619 2.195504 10.770379 2.684932 9.633342 3.487155 11.974427 4.097023 10.954598 4.657876 12.051129 4.894267 8.276883 1.104456 12.238826 3.723406 4.700113 3.924684 8.785798 3.803667 12.939018 4.793278 11.220909 5.622001 13.067907 5.969655 8.520521 0.000000 2.047975 14.526533 8.660146 7.720264 5.898248 10.574311 6.385863 9.683964 4.447336 12.927817 3.332831 14.279649 5.733973 12.801927 3.953605 15.373605 6.116751 14.003236 5.360240 15.240001 4.610839 11.843690 1.099676 15.945207 7.760541 8.311101 6.605507 11.825044 3.657247 16.395867 7.202497 14.051547 6.038307 16.178753 3.867569 12.224868 0.000000 2.132162 15.144566 8.913734 8.592881 6.055196 11.341558 6.837369 10.319874 4.115349 13.735416 2.784221 15.031775 5.138249 13.749801 2.869984 16.199748 5.188120 15.009313 4.217361 16.183139 4.755938 12.554061 1.106876 16.520383 8.196080 8.989773 6.131940 12.827896 2.361588 17.184655 6.213850 15.145992 4.732454 17.161216 4.353727 12.811746 1.804598 0.000000 2.132214 15.144782 8.913461 8.593321 6.056378 11.341109 6.838383 10.319397 4.117425 13.734977 2.785701 15.031700 5.140795 13.749006 2.871416 16.199685 5.190753 15.008551 4.219525 16.182741 4.757800 12.553550 1.106880 16.520609 8.196230 8.989821 6.134629 12.826750 2.361543 17.184862 6.216668 15.144964 4.734403 17.160839 4.356018 12.811180 1.804590 1.810992 0.000000 14.526540 2.047974 7.720277 8.660154 10.574322 5.898255 9.683974 6.385872 12.927827 4.447336 14.279660 3.332829 12.801938 5.733972 15.373616 3.953598 14.003247 6.116747 15.240012 5.360233 11.843701 4.610844 15.945212 1.099676 8.311112 7.760550 11.825054 6.605507 16.395879 3.657237 14.051559 7.202492 16.178765 6.038297 12.224878 3.867577 16.006624 16.481644 16.481880 0.000000 15.144694 2.132213 8.593386 8.913485 11.341097 6.056406 10.319387 6.838411 13.734936 4.117451 15.031637 2.785720 13.748989 5.140825 16.199622 2.871428 15.008531 5.190780 16.182698 4.219544 12.553511 4.757828 16.520503 1.106880 8.989848 8.196255 12.826756 6.134661 17.184785 2.361537 15.144962 6.216694 17.160796 4.734416 12.811122 4.356044 16.481761 17.038622 17.134816 1.804590 0.000000 15.144656 2.132163 8.592832 8.913715 11.341580 6.055171 10.319892 6.837348 13.735465 4.115315 15.031848 2.784194 13.749828 5.138210 16.199822 2.869955 15.009343 5.188078 16.183192 4.217323 12.554109 4.755914 16.520484 1.106875 8.989757 8.196063 12.827900 6.131899 17.184744 2.361573 15.146007 6.213806 17.161271 4.732418 12.811811 4.353710 16.481749 17.134579 17.038829 1.804598 1.810993 0.000000 4.662858 8.610642 3.241209 2.183178 2.135517 4.766135 1.037624 3.762025 4.009632 7.176432 4.912517 8.458983 4.877960 7.324230 6.288444 9.649107 6.254945 8.663256 6.851101 9.732589 2.547299 5.976218 5.977751 10.019803 2.048700 2.402982 4.661421 6.512036 7.076240 10.620632 7.017380 8.986067 7.946767 10.757935 2.327483 6.297571 5.928727 6.607691 6.609158 10.086286 10.578110 10.578882 0.000000 8.610641 4.662861 2.183180 3.241209 4.766136 2.135516 3.762026 1.037624 7.176432 4.009632 8.458984 4.912516 7.324231 4.877959 9.649108 6.288443 8.663256 6.254944 9.732589 6.851100 5.976219 2.547298 10.019799 5.977757 2.402983 2.048701 6.512035 4.661420 10.620634 7.076239 8.986067 7.017378 10.757936 7.946766 6.297572 2.327482 10.086278 10.578845 10.578143 5.928737 6.609183 6.607675 4.189735 0.000000 C18H18N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21699999999976 AuxInfo=1/0/N:23,24,17,18,19,20,13,14,15,16,21,22,9,10,11,12,25,26,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:44OOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;;;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s5s9;s6s10;s1;s2;s3s7;s4s8s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6422525 0.0463643 0.0432671 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= 18528 NPrTT= 95866 LenC2= 11992 LenP2D= 37141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.93D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 262 263 264 264 264 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1214.57049562694 -1214.24610122614 0.324394400795 -1214.89193568649 -0.645834460347 -1214.99470775826 -0.102772071765 -1215.00497196325 -0.010264204991 -1215.01220331351 -0.007231350265 -1215.01249988377 -0.000296570260 -1215.01252394137 -0.000024057599 -1215.01253337682 -0.000009435451 -1215.01253078997 0.000002586852 -1215.01253518023 -0.000004390255 -1215.01253588168 -0.000000701450 -1215.01253627536 -0.000000393683 -1215.01253628625 -0.000000010890 -1215.01253628663 -0.000000000382 -1215.01253628672 -0.000000000092 -1215.01253628671 0.000000000015 -1215.01253629 17 1.209359939952e+03 -6.771389245647e+03 2.379482496423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 2.00D+03 3.46D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 5.71D+02 5.14D+00. 132 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.81D+00 1.33D-01. 132 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.28D-03 4.00D-03. 105 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.66D-07 5.32D-05. 24 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 4.45D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 4.02D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 659 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 610.230 1.925 266.182 -0.035 0.027 101.404 1009.748 58.803 565.470 0.002 0.184 151.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3835.600S 2018-01-20T20:15:03.000+01:00 -18.80555 -18.80555 -18.75283 -18.75283 -14.06922 -14.06922 -14.04389 -14.04389 -10.01285 -10.01279 -9.97715 -9.97715 -9.96157 -9.96157 -9.94593 -9.94593 -9.92426 -9.92426 -9.91765 -9.91765 -9.91536 -9.91536 -9.90921 -9.90921 -9.90693 -9.90693 -0.98462 -0.98117 -0.98110 -0.95942 -0.93124 -0.92271 -0.79974 -0.79859 -0.77567 -0.77464 -0.70587 -0.70312 -0.68775 -0.68652 -0.64807 -0.64428 -0.62558 -0.60417 -0.57289 -0.55524 -0.55085 -0.54110 -0.54077 -0.53101 -0.50368 -0.48922 -0.48024 -0.47670 -0.45981 -0.44252 -0.43446 -0.42422 -0.42402 -0.42093 -0.42004 -0.41854 -0.40169 -0.40159 -0.39111 -0.38681 -0.38534 -0.38531 -0.37650 -0.37592 -0.35763 -0.35713 -0.34987 -0.33557 -0.33539 -0.32702 -0.31883 -0.31858 -0.30701 -0.29131 -0.29129 -0.28665 -0.28664 -0.26284 -0.25825 -0.25369 -0.23730 -0.23063 -0.21616 -0.21488 -0.20018 -0.19334 -0.19299 -0.10539 -0.08485 -0.05716 -0.03326 -0.03264 -0.00378 0.00047 0.03049 0.03057 0.04072 0.06172 0.07882 0.08100 0.08259 0.08277 0.09475 0.10203 0.10950 0.10955 0.11117 0.13179 0.13364 0.14051 0.14077 0.14974 0.15213 0.15752 0.15941 0.15941 0.16135 0.16148 0.16587 0.17440 0.18169 0.18318 0.19929 0.20203 0.22035 0.22041 0.23238 0.23366 0.23871 0.24310 0.24470 0.25077 0.25357 0.26021 0.26083 0.26888 0.27458 0.27735 0.27804 0.28874 0.28904 0.29005 0.29446 0.29977 0.30280 0.30768 0.31936 0.32336 0.33731 0.34004 0.34158 0.34228 0.34691 0.34969 0.35908 0.36550 0.36695 0.36775 0.37187 0.37342 0.37515 0.38821 0.39411 0.39889 0.40227 0.40354 0.40674 0.41858 0.42016 0.42048 0.42459 0.42703 0.43153 0.43364 0.44816 0.45074 0.45581 0.46300 0.48158 0.48600 0.49140 0.50348 0.51855 0.52227 0.52413 0.54640 0.54856 0.56979 0.57087 0.57783 0.60258 0.60283 0.60799 0.60958 0.61917 0.62025 0.62830 0.63439 0.63772 0.64368 0.66564 0.67779 0.68129 0.68476 0.70819 0.73549 0.74573 0.76153 0.76426 0.78375 0.78990 0.79203 0.79354 0.80256 0.81836 0.83390 0.83652 0.85044 0.87309 0.89117 0.89789 0.90626 0.91905 0.92077 0.93693 0.96738 0.97385 0.98505 0.99071 0.99879 1.00473 1.00548 1.03363 1.03624 1.03624 1.05159 1.05415 1.05554 1.08207 1.08486 1.11175 1.11399 1.12415 1.14458 1.17019 1.17192 1.18734 1.18868 1.26246 1.26383 1.29583 1.29715 1.31350 1.32061 1.36588 1.38000 1.46807 1.46913 1.52420 1.57880 1.62418 1.70977 1.77479 1.77531 22.27008 22.27073 22.31934 22.49981 22.49982 22.52170 22.52264 22.53041 22.57307 22.57312 22.60200 22.60235 22.66369 22.66386 22.69214 22.69266 22.77337 22.77352 31.42911 31.42954 31.52235 31.55408 41.52366 41.54635 41.54655 41.54851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.287949 -0.287948 -0.238457 -0.238457 0.036453 0.036454 -0.361000 -0.361000 0.281237 0.281236 0.223782 0.223782 -0.342324 -0.342323 -0.349598 -0.349598 -0.246467 -0.246467 -0.225554 -0.225555 -0.357665 -0.357665 -0.533815 -0.533815 0.123033 0.123033 0.285196 0.285196 0.241369 0.241369 0.232551 0.232551 0.228067 0.228067 0.255046 0.255046 0.247502 0.225319 0.225301 0.247502 0.225301 0.225319 0.337971 0.337971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C C C C C C C C C C C C C -0.287949 -0.287948 -0.238457 -0.238457 0.036453 0.036454 -0.023029 -0.023030 0.281237 0.281236 0.223782 0.223782 -0.057128 -0.057128 -0.108229 -0.108229 -0.013915 -0.013916 0.002513 0.002513 -0.102619 -0.102619 0.164307 0.164307 0.123033 0.123033 0.00000 -1.24288254e-06 8.03651305e-07 4.68967460e-04 6.10230221e+02 1.92487933e+00 2.66182338e+02 -3.45747942e-02 2.73784218e-02 1.01403507e+02 -6.2589 -0.0017 -0.0013 0.0005 2.0550 3.3248 12.1931 16.6332 21.9182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1931 16.6332 21.9182 44.0920 54.9880 55.3330 78.3782 97.8877 100.2887 116.2483 125.3676 139.1094 144.8970 175.8419 194.0667 194.6369 201.3823 230.0428 235.2481 259.8088 268.3595 273.7628 281.3917 329.3070 339.5151 347.9813 366.4249 397.2579 434.5336 472.6929 484.0308 491.4494 495.2650 509.8996 529.0554 543.4312 545.4154 565.8520 572.6115 621.3313 642.0828 742.7936 742.9425 758.8109 760.7896 762.0710 762.5796 763.0104 780.8703 783.5494 791.4565 841.7513 862.7163 862.7382 872.8545 953.5956 953.6052 968.5412 968.9202 970.1725 987.7569 987.9733 995.1658 995.2159 1023.0847 1042.9470 1043.5037 1072.0553 1104.3834 1113.0668 1113.0684 1115.4131 1150.7094 1151.4248 1174.2861 1175.3293 1179.1915 1190.4103 1208.9970 1210.6704 1237.5865 1237.7155 1296.6954 1297.0300 1323.0157 1332.3775 1388.3363 1391.1564 1430.5667 1430.6180 1448.7426 1448.9546 1467.3188 1467.3289 1468.1381 1468.1458 1482.5452 1482.8572 1504.4682 1510.2709 1559.1840 1562.4841 1590.7279 1592.1615 1607.3445 1608.0637 1627.1913 1638.5517 2965.1376 2965.2295 3034.8481 3034.8997 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