Gaussian 09 GINC-KIMIK2071 CBGUSER 000275353 EM64L-G09RevD.01 26-Apr-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 266.19009999999986 0 1 AuxInfo=1/0/N:11,12,13,14,21,19,20,17,18,15,7,8,16,9,10,6,5,4,3,1,2/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3,15.3,17.1,18.2,19.2,20.1,21.1/rA:40O1O1N2N2N1CCCC3C3CCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;;;s1s6s7;s2s6s8;s7;s7;s8;s8;s5s6;s4;s16;s16;s17;s18;s19s20;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4645.inp" -scrdir="/scratch/" chk=000275353.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275353 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 9 10 4 6 16 15 9 10 15 9 11 12 22 10 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 36 20 37 21 38 21 39 40 1.2005 1.1987 1.2472 1.492 1.443 1.1539 1.5771 1.5753 1.4629 1.5263 1.5288 1.5294 1.1219 1.5284 1.5283 1.5289 1.1218 1.0967 1.0992 1.1032 1.0984 1.0983 1.0964 1.1037 1.0969 1.0993 1.0985 1.0976 1.0982 1.4083 1.4063 1.3956 1.0918 1.3962 1.091 1.3998 1.0899 1.3991 1.0896 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 3 9 9 10 9 9 9 11 11 12 10 10 10 13 13 14 1 1 6 2 2 6 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 16 9 10 15 10 15 15 11 12 22 12 22 22 13 14 23 14 23 23 6 7 7 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 116.5693 118.4374 104.7981 110.6417 113.7285 107.398 110.9476 109.0989 108.5013 107.9752 110.4671 112.2805 109.0476 108.5689 108.5942 108.0214 110.6043 112.2279 108.7039 108.6969 119.2119 125.1795 115.5741 120.4395 125.1461 114.4002 110.955 111.6305 111.8486 107.1609 107.3924 107.6179 111.2903 111.8465 111.0124 107.7306 107.379 107.3676 111.6717 111.0408 111.6343 107.4574 107.5701 107.2395 111.9034 110.9054 111.9673 107.1627 107.6781 106.9586 114.8929 124.2525 120.7738 119.1526 120.0341 120.8133 119.2532 120.1466 120.598 120.3163 119.7264 119.9569 120.2469 119.7676 119.9856 120.2541 119.8439 119.9019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 15 15 6 6 14 14 -1 -2 180.1074 estimate D2E/DX2|estimate D2E/DX2 180.6023 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 6 4 4 4 3 3 3 3 10 10 15 15 3 3 9 9 15 15 11 11 12 12 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 13 13 14 14 23 23 10 10 10 14 14 14 23 23 23 10 10 10 13 13 13 23 23 23 4 4 18 18 4 4 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 39 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 6 6 6 16 16 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 16 9 10 15 17 18 1 7 1 7 1 7 2 8 2 8 2 8 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 6 2 6 2 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 178.9482 157.3857 -87.1468 36.0503 154.2987 -28.9572 -129.4148 52.6107 112.883 -65.0915 -6.2674 175.758 -2.9296 178.3723 110.9026 -67.7955 -128.7676 52.5343 -54.3269 123.5102 67.6033 -114.5597 -173.8134 4.0236 177.3663 57.9107 -62.7391 58.1055 -61.3501 178.0001 -62.2615 178.2829 57.6331 62.2936 -58.2617 -178.1626 -178.1381 61.3066 -58.5943 -57.4944 -178.0497 62.0494 -50.2714 128.3559 71.6778 -109.6949 -169.4768 9.1505 -62.4045 177.6789 58.0636 178.2485 58.3319 -61.2835 57.9862 -61.9304 178.4542 -58.2316 -177.8377 62.7723 61.4502 -58.1559 -177.5459 -178.2834 62.1105 -57.2796 177.425 -2.6122 0.5572 -179.48 -176.6935 2.7804 -0.1311 179.3428 -0.544 179.6955 179.4935 -0.267 -0.3109 179.6982 -179.7824 0.2268 0.1099 -179.7285 179.8698 0.0314 0.3246 -179.8372 -179.6846 0.1537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11937 LenP2D= 37853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.66D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00174 0.00324 0.00375 0.00380 0.00390 0.00405 0.00743 0.00926 0.00978 0.01843 0.02016 0.02062 0.02082 0.02097 0.02099 0.02111 0.02115 0.02127 0.02668 0.03072 0.04138 0.04246 0.04653 0.04753 0.05313 0.05437 0.05454 0.05503 0.05550 0.05600 0.05666 0.05697 0.05719 0.05769 0.05827 0.06703 0.07151 0.07491 0.08648 0.09357 0.14170 0.14590 0.15360 0.15787 0.15932 0.15965 0.16000 0.16000 0.16001 0.16004 0.16008 0.16013 0.16033 0.16038 0.16067 0.16087 0.16213 0.16447 0.16503 0.16849 0.17193 0.18239 0.18718 0.19982 0.21974 0.22003 0.22858 0.23460 0.24355 0.24858 0.25349 0.25642 0.26725 0.27144 0.28360 0.29013 0.29225 0.29597 0.29692 0.29867 0.30900 0.31453 0.31595 0.32097 0.33311 0.33706 0.33793 0.33850 0.33861 0.33912 0.33932 0.33968 0.34040 0.34081 0.34082 0.34450 0.34615 0.34706 0.34831 0.34851 0.34869 0.37018 0.39361 0.41128 0.41670 0.44793 0.45136 0.45793 0.46778 0.70681 0.91927 1.02070 1.27217 RFO step: Lambda=-2.52562080D-08. 1 2 0.00088538 0.00000035 0.00000021 0.00000004 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 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 2.36228 2.36134 2.44910 2.83786 2.71752 2.25282 3.01904 3.03211 2.78321 2.88213 2.92028 2.94741 2.08642 2.88412 2.91904 2.95030 2.09101 2.08741 2.08551 2.08772 2.08616 2.08718 2.08709 2.08745 2.08685 2.08509 2.08723 2.08643 2.08509 2.68013 2.68992 2.66608 2.06886 2.65872 2.06848 2.67311 2.06904 2.68202 2.07020 2.07041 1.97530 2.00745 1.91051 1.86843 2.00170 1.77587 1.92184 1.97125 1.93114 1.88052 1.88686 1.94479 1.92803 1.89064 1.93511 1.88603 1.89294 1.94309 1.91923 1.88589 2.06929 2.17288 2.04046 2.06909 2.16372 2.04995 1.91527 1.93511 1.94305 1.89629 1.88547 1.88727 1.95311 1.92994 1.90318 1.89845 1.88480 1.89291 1.94511 1.91398 1.93321 1.88783 1.88524 1.89718 1.92486 1.90169 1.95935 1.89338 1.90101 1.88201 2.00157 2.17771 2.10385 2.09086 2.06545 2.12687 2.08051 2.08048 2.12216 2.09188 2.09384 2.09746 2.10146 2.09204 2.08967 2.09776 2.09373 2.09168 3.15308 3.15591 3.12801 2.20587 -2.16562 0.03599 3.05240 -0.10013 -2.64317 0.53276 1.66729 -1.43997 -0.42736 2.74857 -0.63574 2.53581 1.36828 -1.74335 -2.85542 0.31614 -0.61844 2.48657 1.51154 -1.66664 -2.73186 0.37315 3.08714 0.99226 -1.10962 0.99531 -1.09956 3.08174 -1.10721 3.08110 0.97922 1.04039 -1.07897 3.12440 -3.12129 1.04254 -1.03728 -0.99694 -3.11629 1.08708 -0.54135 2.56851 1.59259 -1.58074 -2.65024 0.45961 -1.09325 3.10009 1.00615 3.08960 0.99976 -1.09419 1.00002 -1.08982 3.09942 -1.10003 3.10675 1.02331 1.02900 -1.04741 -3.13085 3.13824 1.06184 -1.02161 3.14148 -0.00279 0.01032 -3.13395 -3.13636 -0.00445 -0.00631 3.12561 -0.00693 3.13775 3.13744 -0.00106 -0.00103 3.13626 -3.13271 0.00458 -0.00035 -3.13663 3.13815 0.00187 0.00437 3.14066 -3.13293 0.00336 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00006 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -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 0.00001 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 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00052 0.00025 0.00047 0.00019 0.00021 0.00018 0.00021 0.00023 0.00020 0.00023 0.00020 0.00017 0.00020 -0.00040 -0.00045 -0.00045 -0.00037 -0.00042 -0.00042 -0.00032 -0.00037 -0.00037 0.00002 -0.00001 -0.00008 -0.00011 -0.00009 -0.00008 0.00002 0.00003 0.00007 0.00007 0.00010 0.00010 0.00005 0.00007 0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00008 -0.00006 2.36226 2.36131 2.44907 2.83791 2.71753 2.25287 3.01917 3.03227 2.78305 2.88220 2.92027 2.94736 2.08641 2.88407 2.91899 2.95034 2.09101 2.08742 2.08551 2.08772 2.08618 2.08719 2.08712 2.08746 2.08686 2.08511 2.08723 2.08643 2.08510 2.68015 2.68991 2.66609 2.06886 2.65872 2.06848 2.67310 2.06904 2.68203 2.07020 2.07041 1.97529 2.00753 1.91050 1.86845 2.00173 1.77568 1.92188 1.97134 1.93113 1.88039 1.88684 1.94489 1.92801 1.89071 1.93515 1.88598 1.89290 1.94311 1.91927 1.88589 2.06930 2.17287 2.04045 2.06910 2.16382 2.04984 1.91520 1.93513 1.94304 1.89629 1.88549 1.88732 1.95309 1.93002 1.90326 1.89843 1.88478 1.89281 1.94515 1.91401 1.93321 1.88782 1.88522 1.89715 1.92484 1.90171 1.95938 1.89341 1.90097 1.88198 2.00154 2.17776 2.10383 2.09089 2.06541 2.12688 2.08051 2.08051 2.12212 2.09187 2.09384 2.09747 2.10147 2.09205 2.08966 2.09776 2.09375 2.09166 3.15333 3.15597 3.12771 2.20652 -2.16519 0.03658 3.05304 -0.09939 -2.64389 0.53220 1.66663 -1.44047 -0.42803 2.74806 -0.63601 2.53580 1.36793 -1.74344 -2.85580 0.31601 -0.61820 2.48664 1.51182 -1.66653 -2.73157 0.37326 3.08706 0.99222 -1.10972 0.99533 -1.09951 3.08173 -1.10733 3.08101 0.97907 1.04076 -1.07861 3.12478 -3.12095 1.04286 -1.03693 -0.99651 -3.11588 1.08751 -0.54084 2.56874 1.59311 -1.58050 -2.64977 0.45981 -1.09304 3.10027 1.00635 3.08983 0.99996 -1.09396 1.00022 -1.08965 3.09962 -1.10043 3.10630 1.02286 1.02863 -1.04783 -3.13127 3.13792 1.06147 -1.02197 3.14150 -0.00281 0.01024 -3.13407 -3.13645 -0.00453 -0.00629 3.12564 -0.00686 3.13783 3.13755 -0.00096 -0.00098 3.13633 -3.13267 0.00464 -0.00035 -3.13665 3.13815 0.00185 0.00431 3.14061 -3.13301 0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.004623 0.000885 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.086885e-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 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 20 21 9 10 4 6 16 15 9 10 15 9 11 12 22 10 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 19 36 20 37 21 38 21 39 40 1.2501 1.2496 1.296 1.5017 1.438 1.1921 1.5976 1.6045 1.4728 1.5252 1.5453 1.5597 1.1041 1.5262 1.5447 1.5612 1.1065 1.1046 1.1036 1.1048 1.104 1.1045 1.1044 1.1046 1.1043 1.1034 1.1045 1.1041 1.1034 1.4183 1.4234 1.4108 1.0948 1.4069 1.0946 1.4145 1.0949 1.4193 1.0955 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 3 9 9 10 9 9 9 11 11 12 10 10 10 13 13 14 1 1 6 2 2 6 7 7 7 24 24 25 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 16 9 10 15 10 15 15 11 12 22 12 22 22 13 14 23 14 23 23 6 7 7 6 8 8 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 36 36 20 37 37 21 38 38 21 39 39 20 40 40 113.1765 115.0182 109.464 107.0531 114.6891 101.7501 110.1135 112.9444 110.6459 107.7456 108.1091 111.4285 110.4682 108.3257 110.8738 108.0615 108.4575 111.3311 109.9637 108.0538 118.5614 124.4969 116.9096 118.5503 123.9722 117.4533 109.7368 110.8736 111.3287 108.6497 108.0294 108.1328 111.905 110.5776 109.0442 108.773 107.9911 108.4557 111.4464 109.663 110.7645 108.165 108.0164 108.7007 110.2862 108.9586 112.2626 108.4825 108.92 107.8312 114.6816 124.7736 120.5418 119.7976 118.3415 121.8607 119.2042 119.2025 121.5908 119.8561 119.9683 120.1754 120.4049 119.8653 119.7294 120.1929 119.9619 119.8445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 15 6 14 -1 180.6583 -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 6 4 4 4 3 3 3 3 10 10 15 15 3 3 9 9 15 15 11 11 12 12 22 22 9 9 9 12 12 12 22 22 22 9 9 9 11 11 11 22 22 22 13 13 14 14 23 23 10 10 10 14 14 14 23 23 23 10 10 10 13 13 13 23 23 23 4 4 18 18 4 4 17 17 16 16 36 36 16 16 37 37 17 17 38 38 18 18 39 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 6 6 6 16 16 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 16 9 10 15 17 18 1 7 1 7 1 7 2 8 2 8 2 8 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 6 2 6 2 6 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 36 19 36 20 37 20 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 179.2216 126.3873 -124.0811 2.0621 174.8894 -5.7372 -151.4423 30.5247 95.5285 -82.5045 -24.4857 157.4813 -36.4255 145.2913 78.3966 -99.8867 -163.6034 18.1133 -35.434 142.4697 86.605 -95.4913 -156.5239 21.3798 176.88 56.8525 -63.5763 57.0272 -63.0004 176.5708 -63.4382 176.5342 56.1054 59.6098 -61.8205 179.0149 -178.8367 59.733 -59.4316 -57.1202 -178.5505 62.2848 -31.0169 147.1647 91.2486 -90.5699 -151.8476 26.334 -62.6384 177.6223 57.648 177.0213 57.2821 -62.6923 57.2971 -62.4421 177.5836 -63.027 178.0035 58.6312 58.9574 -60.0121 -179.3844 179.8081 60.8387 -58.5337 179.9936 -0.1599 0.5912 -179.5623 -179.7004 -0.2549 -0.3615 179.084 -0.3968 179.7801 179.7623 -0.0608 -0.059 179.6943 -179.4908 0.2625 -0.0201 -179.7158 179.8026 0.1069 0.2502 179.9463 -179.5034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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5.562461 6.853840 1.103385 2.841055 4.999133 7.105896 8.250025 7.268728 9.383308 8.530420 9.508259 4.964860 3.105355 6.281942 6.178753 4.722980 7.056158 7.424315 7.421796 1.786507 1.793967 0.000000 5.703977 3.121896 4.443932 4.844390 4.616951 3.925253 5.999268 2.202982 5.170898 2.767435 6.793036 7.163800 2.808313 1.104514 4.107231 5.768932 6.614599 6.219317 7.725831 7.383974 8.066785 5.515118 3.096889 7.573396 7.400764 6.287644 6.956787 7.786198 7.879032 3.838838 3.115890 2.636432 0.000000 5.598103 4.243108 5.298723 5.597010 4.165217 4.367049 6.595091 2.185522 5.450470 3.457055 7.269359 7.757759 2.796113 1.104093 4.036546 6.747718 7.444502 7.455529 8.684182 8.686377 9.242858 6.390011 2.499416 8.203701 7.643199 6.744303 7.610131 8.161681 8.617389 3.797814 2.556754 3.193082 1.792251 0.000000 4.974156 3.655543 3.852898 3.921419 2.989300 3.191856 5.727984 2.227138 4.594160 2.760436 6.725407 6.654516 3.536784 1.103382 2.777164 5.040328 5.668583 5.867597 6.921305 7.077059 7.541553 5.479113 2.533858 7.617378 7.150530 6.442255 6.306635 7.118883 7.533398 4.398723 3.800529 3.855987 1.796587 1.783971 0.000000 6.551719 6.362819 3.847784 2.561571 4.514955 4.744450 6.380080 6.692548 5.846757 5.874877 7.915890 6.009448 8.162072 6.356990 4.436146 2.164318 1.094794 3.446254 2.195365 3.924933 3.450063 6.194129 6.726677 8.438142 8.288064 8.376970 4.967400 6.446806 6.673084 8.612761 8.818764 8.361159 6.589946 7.173502 5.394642 0.000000 5.837426 4.005878 2.521029 2.786827 5.962347 3.956376 4.153590 5.870441 4.617679 4.435229 5.486577 4.106678 6.796252 6.100978 4.996197 2.178235 3.451332 1.094592 3.937067 2.188853 3.454397 3.352341 6.391776 5.590428 6.317164 5.853050 3.435636 5.125032 4.214547 6.997625 7.795231 6.579238 5.881691 7.201544 5.764259 4.334377 0.000000 8.769593 8.122750 5.705893 4.579795 7.044201 6.914824 8.102740 8.893507 7.922394 7.919969 9.632646 7.504126 10.272741 8.485582 6.871032 3.440674 2.175415 3.937620 1.094888 3.449373 2.180987 7.754839 9.079523 9.930902 10.110402 10.171324 6.410112 8.046527 7.872214 10.734422 10.996903 10.293116 8.492115 9.348946 7.578824 2.535709 5.031945 0.000000 8.237400 6.424860 4.893963 4.697934 8.041838 6.385766 6.479271 8.277507 7.049959 6.902820 7.743399 6.073687 9.208090 8.281925 7.235303 3.437101 3.926105 2.171315 3.446134 1.095501 2.180939 5.725189 8.821193 7.641487 8.554258 8.199860 5.298967 7.020679 5.917558 9.470393 10.178745 8.888012 7.939775 9.357940 7.834607 5.020403 2.525921 4.350676 0.000000 9.439573 8.131869 6.080243 5.349240 8.461267 7.532950 8.126840 9.523219 8.383426 8.309778 9.546423 7.516146 10.690811 9.266353 7.959916 3.915437 3.437756 3.441766 2.179296 2.182274 1.095613 7.556951 9.922231 9.587070 10.205211 10.082530 6.528747 8.270060 7.550175 11.074062 11.554765 10.496395 9.038664 10.257306 8.566656 4.360361 4.358903 2.512071 2.507757 0.000000 0.4345081 0.1947861 0.1683294 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= 242 242 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11926 LenP2D= 37626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -933.995608695710 -933.679844971978 0.315763723731 -934.278002978007 -0.598158006029 -934.404754195866 -0.126751217859 -934.445651672656 -0.040897476790 -934.461710357667 -0.016058685010 -934.462931723900 -0.001221366233 -934.463013909187 -0.000082185287 -934.463026431055 -0.000012521868 -934.463208109888 -0.000181678833 -934.463210350891 -0.000002241003 -934.463209452629 0.000000898262 -934.463212725813 -0.000003273184 -934.463212941894 -0.000000216081 -934.463212954315 -0.000000012421 -934.463212954760 -0.000000000445 -934.463212954864 -0.000000000104 -934.463212954873 -0.000000000009 -934.463212955 18 9.309611999568e+02 -5.472928463685e+03 1.959291385056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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. 5.16838348e-01 6.56228179e-01 -1.53508166e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044539276 0.022053899 0.057677133 0.035717954 -0.016836352 -0.065006033 -0.020950836 0.040712457 -0.025388279 0.029683130 -0.036512870 0.022685651 -0.005863002 -0.043052340 0.076236929 0.008370543 -0.000105218 0.007818405 0.007294531 -0.007429245 -0.007972591 -0.003694227 0.007866065 0.007219612 0.038371324 -0.022253704 -0.054064444 -0.035118378 0.015465798 0.060473869 -0.010257683 0.003612522 -0.003204665 0.006877687 0.008215887 0.002616356 -0.007030813 0.001228494 -0.009498864 -0.000050195 -0.012464218 0.003390328 0.006086502 0.038634144 -0.071606054 -0.014267984 -0.003045975 0.003137607 -0.003536100 -0.005632825 0.004173827 -0.007921753 0.005572556 -0.005303136 0.007725441 -0.004111585 0.007769066 0.000326969 0.006267401 -0.008112555 0.011810858 0.001317393 -0.001424141 -0.004198406 0.002950900 0.009996493 0.006425536 -0.003634852 -0.006701469 0.002173014 0.002908047 -0.004508653 -0.001069489 0.001009476 0.003922791 0.001412935 0.005640910 0.000081727 0.003574155 -0.001901461 0.001155032 -0.003610450 0.000591957 0.003286898 -0.000488313 0.002460888 -0.005576250 -0.002085976 -0.005778312 -0.000539495 -0.004513860 -0.001796594 0.002575185 0.002848410 -0.001834679 -0.002207660 0.002078736 0.000042528 -0.004443075 -0.005336557 0.000188491 0.000678391 0.002381614 -0.000229995 0.003245417 -0.002961273 -0.001001012 0.000288806 -0.003271183 0.000127579 -0.000696425 0.002495988 -0.001380176 0.002120663 0.001192971 0.001909336 -0.003267522 0.003917456 0.000224688 -0.001028872 0.076236929 0.019109169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.489429935823 -934.489464352357 -0.000034416534 -934.489464459653 -0.000000107296 -934.489465012540 -0.000000552887 -934.489465245360 -0.000000232821 -934.489465261832 -0.000000016472 -934.489465263884 -0.000000002051 -934.489465264090 -0.000000000206 -934.489465264119 -0.000000000030 -934.489465264 9 9.298349459651e+02 -5.434438869045e+03 1.940936353176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206118 IEndB= 206118 NGot= 402653184 MDV= 402525459 LenX= 402525459 LenY= 402463514 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 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 -18.790788 -18.789023 -14.070051 -14.066967 -14.021066 -10.023418 -10.020422 -9.999927 -9.956623 -9.953671 -9.932450 -9.931887 -9.929544 -9.929073 -9.928235 -9.928124 -9.925774 -9.902092 -9.900713 -9.895317 -9.892592 -0.995414 -0.986708 -0.971364 -0.842095 -0.806948 -0.773018 -0.743979 -0.735310 -0.703197 -0.696805 -0.630343 -0.628106 -0.626487 -0.597829 -0.580166 -0.567624 -0.545610 -0.518987 -0.498777 -0.486951 -0.466447 -0.456756 -0.453641 -0.426465 -0.411044 -0.407980 -0.406665 -0.403233 -0.396722 -0.394669 -0.391373 -0.383811 -0.370531 -0.364823 -0.354712 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13256 0.85907 0.98273 0.85688 1.02773 1.26692 1.06649 0.26557 0.40238 0.28173 1.13255 0.85908 0.98112 0.86056 1.15532 1.11880 1.08944 0.37453 0.37280 0.21221 1.16006 0.82987 0.90470 0.91736 0.87792 0.88204 1.04314 0.00491 0.25138 0.20785 1.15999 0.82989 0.90615 0.86630 0.91957 0.84970 1.06362 0.03489 0.24179 0.21238 1.16046 0.82956 0.95486 0.76805 0.81377 0.86638 1.01850 0.21487 0.20771 0.16577 1.17438 0.81362 0.73221 0.64641 0.84078 0.88754 0.85330 -0.01048 0.09423 0.03200 1.17430 0.81410 0.72647 0.58836 0.88328 0.86568 0.88590 0.03349 0.05677 0.12980 1.17431 0.81408 0.72579 0.59834 0.85394 0.85109 0.92550 0.04671 0.05808 0.12742 1.17475 0.81358 0.79617 0.39655 0.76516 0.84741 0.80203 0.09289 0.04522 0.09625 1.17475 0.81359 0.79583 0.40205 0.80363 0.76431 0.84520 0.08403 0.09737 0.03205 1.17424 0.81431 0.72373 0.71011 0.88206 0.90305 0.92295 0.15357 0.20865 0.20916 1.17426 0.81430 0.72533 0.70769 0.89296 0.88871 0.91866 0.17719 0.19749 0.20269 1.17424 0.81432 0.72434 0.71068 0.87995 0.92754 0.90114 0.16312 0.23251 0.17012 1.17425 0.81431 0.72537 0.70651 0.92302 0.84136 0.93794 0.21443 0.13659 0.21617 1.17457 0.81358 0.77979 0.33212 0.79024 0.81712 0.91254 0.21948 0.20788 0.13072 1.17440 0.81405 0.77159 0.34545 0.84012 0.82658 0.91280 -0.01077 0.18373 -0.01593 1.17443 0.81404 0.75949 0.55437 0.92157 0.76128 0.91698 0.03664 0.21341 0.17837 1.17439 0.81409 0.75649 0.54052 0.94216 0.76557 0.90187 0.05906 0.20645 0.12792 1.17441 0.81417 0.75714 0.52105 0.92658 0.77823 0.90145 0.05025 0.21478 0.06181 1.17442 0.81414 0.75688 0.52957 0.91269 0.77613 0.91444 -0.03681 0.22378 0.13483 1.17445 0.81415 0.76044 0.53583 0.94359 0.75963 0.88744 0.13945 0.19695 0.01714 0.50970 0.20719 0.51091 0.22515 0.50980 0.27328 0.50780 0.25608 0.51013 0.26599 0.51020 0.25118 0.50910 0.25981 0.50953 0.26343 0.51009 0.26619 0.50958 0.26986 0.50754 0.25779 0.50907 0.26489 0.50906 0.25852 0.51007 0.23826 0.51034 0.22417 0.50946 0.21518 0.51465 0.24717 0.51459 0.25094 0.51483 0.24913 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 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.142047 -0.156403 -0.079233 -0.084273 0.000067 -0.064001 -0.158143 -0.175261 0.169999 0.187194 -0.701823 -0.699278 -0.697961 -0.689959 -0.178049 0.157977 -0.330568 -0.288541 -0.199872 -0.200072 -0.229082 0.283104 0.263938 0.216920 0.236127 0.223878 0.238614 0.231098 0.227046 0.223719 0.220560 0.234672 0.226039 0.232413 0.251662 0.265487 0.275363 0.238171 0.234471 0.236047 0.00000 1.18957294e+00 2.18263713e-01 -1.28374594e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0236 0.5548 -3.2630 4.4829 -104.6266 -117.6013 -137.1293 4.8675 6.5550 -2.0747 15.1591 2.1844 -17.3436 4.8675 6.5550 -2.0747 172.7396 -31.1727 20.2272 -1.1637 -45.0414 -9.1500 68.2842 4.1624 0.0158 -9.7008 -5336.1208 -2227.6384 -1245.9151 19.8909 -84.6137 -29.0075 85.6453 -106.0793 113.6029 -1410.1755 -1177.1718 -580.0553 -46.1844 -12.9163 -33.1879 0 -934.4894653 8.395E-9 1.6E-5 11.2704456,1.624068,-12.8945136,3.6188839,4.8734906,-1.5425017 C01 [X(C16H19N3O2)] 1.1895729 0.2182637 -1.2837459 @ -0.000008442 -0.000004623 -0.000003783 -0.000013591 0.000011385 0.000000342 0.000023864 0.000011843 0.000004098 -0.000015198 0.000027402 -0.000003570 0.000002585 -0.000026865 0.000055357 -0.000004432 -0.000049278 0.000065519 0.000013113 0.000025979 -0.000019171 -0.000017966 0.000016660 0.000000236 -0.000000749 0.000016259 0.000025611 0.000008518 -0.000038461 -0.000025633 -0.000011533 -0.000010713 0.000005604 -0.000015034 -0.000024504 0.000005886 0.000011200 0.000001172 0.000014728 0.000002652 -0.000001299 -0.000005405 0.000005422 0.000039148 -0.000091319 0.000002263 -0.000016586 -0.000015279 0.000006563 -0.000003430 -0.000007060 -0.000002972 0.000002124 0.000007614 0.000006532 0.000004457 -0.000004775 -0.000004620 0.000005353 -0.000008489 0.000001884 -0.000000358 0.000001773 -0.000006234 -0.000004750 0.000002406 0.000003016 -0.000000678 0.000000307 0.000002390 0.000002214 0.000005498 -0.000000048 -0.000000561 0.000005303 -0.000001681 -0.000002405 0.000003060 0.000001275 -0.000001934 0.000000082 0.000002227 0.000004778 0.000004359 -0.000000249 0.000010987 0.000003922 -0.000003774 0.000001936 0.000000273 -0.000002898 -0.000001361 -0.000000331 0.000000200 -0.000003483 -0.000002951 0.000002023 0.000003605 -0.000001688 0.000004925 -0.000002970 0.000005846 0.000006700 -0.000004337 -0.000001980 -0.000000230 0.000002251 -0.000003434 0.000001019 0.000002110 -0.000005291 0.000001955 -0.000000456 -0.000005689 -0.000000860 0.000005998 -0.000003441 0.000000189 0.000003390 -0.000008533 266.19009999999986 AuxInfo=1/0/N:11,12,13,14,21,19,20,17,18,15,7,8,16,9,10,6,5,4,3,1,2/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3,15.3,17.1,18.2,19.2,20.1,21.1/rA:40O1O1N2N2N1CCCC3C3CCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;;;s1s6s7;s2s6s8;s7;s7;s8;s8;s5s6;s4;s16;s16;s17;s18;s19s20;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000275353 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:11,12,13,14,21,19,20,17,18,15,7,8,16,9,10,6,5,4,3,1,2/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3,15.3,17.1,18.2,19.2,20.1,21.1/rA:40O1O1N2N2N1CCCC3C3CCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;;;s1s6s7;s2s6s8;s7;s7;s8;s8;s5s6;s4;s16;s16;s17;s18;s19s20;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5973.inp" -scrdir="/scratch/" chk=000275353-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275353 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000178 0.000043 0.079206 0.027090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.1780987011 248 580 248 76 76 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 40 40 40 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 0 266.19009999999986 AuxInfo=1/0/N:11,12,13,14,21,19,20,17,18,15,7,8,16,9,10,6,5,4,3,1,2/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3,15.3,17.1,18.2,19.2,20.1,21.1/rA:40O1O1N2N2N1CCCC3C3CCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;;;s1s6s7;s2s6s8;s7;s7;s8;s8;s5s6;s4;s16;s16;s17;s18;s19s20;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.989003 0.000000 3.634244 2.776846 0.000000 4.422432 3.893906 1.296009 0.000000 3.491607 4.790112 3.555879 3.344782 0.000000 2.454516 2.460158 1.501730 2.338117 2.664842 0.000000 2.459340 3.243242 2.882936 4.012477 4.965890 2.661578 0.000000 3.715053 2.453993 3.827119 4.541290 3.583924 2.676151 4.500157 0.000000 1.250063 3.057244 2.531091 3.505765 3.549104 1.597609 1.525157 3.455932 0.000000 3.219642 1.249567 2.498587 3.461618 3.614085 1.604524 3.255186 1.526212 2.484129 0.000000 2.905549 3.963151 4.362918 5.532066 6.055780 3.897382 1.545343 5.088044 2.525120 4.098876 0.000000 3.228462 4.551592 3.259572 4.046202 5.387971 3.472640 1.559702 5.783531 2.491756 4.500393 2.565520 0.000000 4.486191 2.879785 5.026395 5.908634 5.051973 3.936439 5.096290 1.544690 4.323516 2.528915 5.271690 6.561260 0.000000 4.991271 3.268028 4.254309 4.612418 3.709305 3.440186 5.699547 1.561232 4.644506 2.498852 6.492419 6.833012 2.564761 0.000000 2.766540 3.688643 2.504403 2.631465 1.192142 1.472809 3.878865 2.913715 2.517897 2.566351 5.028453 4.440665 4.380966 3.330553 0.000000 5.687940 4.761141 2.307375 1.438047 4.698256 3.664381 4.829758 5.792863 4.680499 4.618524 6.360994 4.587919 7.079818 5.736503 4.065925 0.000000 6.663825 6.058438 3.564107 2.404742 5.096951 4.739705 6.081893 6.786304 5.794754 5.780706 7.625895 5.675999 8.170352 6.527431 4.770382 1.418266 0.000000 6.265657 4.767959 2.800441 2.535568 5.876483 4.300098 4.852939 6.332223 5.115259 4.989877 6.285943 4.601600 7.418758 6.382258 5.068392 1.423446 2.467687 0.000000 7.955647 7.129355 4.749547 3.715293 6.502328 6.043712 7.128473 8.069220 7.032056 7.005364 8.650979 6.588687 9.399511 7.757159 6.171392 2.447568 1.410828 2.842737 0.000000 7.622224 6.069046 4.202280 3.793447 7.121464 5.700687 6.114198 7.686137 6.481113 6.364539 7.498354 5.690602 8.750420 7.628537 6.397482 2.441310 2.830659 1.406936 2.456536 0.000000 8.374802 7.134035 5.002981 4.253956 7.391788 6.445063 7.142312 8.463159 7.325382 7.254012 8.595364 6.594736 9.657387 8.244122 6.867634 2.819829 2.445072 2.452545 1.414548 1.419264 0.000000 3.283809 2.564569 2.509478 3.745471 5.245154 2.657417 1.104086 4.355043 2.142877 2.933910 2.190972 2.175904 4.908454 5.411115 4.076188 4.398090 5.757050 4.198629 6.722434 5.448785 6.592782 0.000000 3.163497 3.274601 4.087283 4.695982 2.969758 2.700938 4.547399 1.106516 3.256332 2.150125 5.092492 5.725002 2.185769 2.175449 2.514567 6.066707 6.959944 6.771175 8.313810 8.150786 8.838375 4.663069 0.000000 3.962658 4.574845 4.948782 6.112098 7.028187 4.752073 2.182008 6.023278 3.480502 4.929975 1.104612 2.781538 6.130523 7.380771 5.969336 6.741735 8.030260 6.452873 8.924540 7.540333 8.708602 2.549442 6.125037 0.000000 2.674931 4.797010 4.962622 6.023002 6.092709 4.318914 2.195758 5.504203 2.760974 4.700842 1.103604 2.846740 5.718346 6.957118 5.203627 6.940900 8.109532 7.018210 9.184342 8.237863 9.241543 3.109118 5.289839 1.793815 0.000000 3.134006 3.547318 4.644227 5.884210 6.178289 3.997127 2.202392 4.573027 2.821992 3.769333 1.104775 3.533443 4.475246 6.038109 5.142271 6.793960 8.103424 6.716563 9.170470 7.972894 9.113524 2.527019 4.675671 1.787764 1.788119 0.000000 3.610136 4.609435 2.681725 3.201546 4.983486 3.248432 2.221734 5.811194 2.754968 4.484012 3.535047 1.103950 6.789582 6.644411 4.092074 3.604826 4.614842 3.728108 5.513634 4.796093 5.589843 2.521580 5.779579 3.798460 3.862143 4.393558 0.000000 3.060574 5.329045 4.014175 4.669073 5.445672 3.956944 2.205340 6.206040 2.753546 5.093839 2.819864 1.104490 6.990233 7.321944 4.655326 5.318832 6.260078 5.511933 7.214884 6.576845 7.354179 3.098668 5.956099 3.127950 2.654426 3.850017 1.795381 0.000000 4.210893 5.062858 3.989753 4.793107 6.457653 4.395818 2.185549 6.600630 3.452592 5.245168 2.793784 1.104443 7.246679 7.658433 5.475461 5.084600 6.195526 4.802647 6.930149 5.722750 6.723665 2.512159 6.646307 2.553914 3.193465 3.793975 1.786528 1.792214 0.000000 4.055848 3.072926 5.223499 6.237173 5.382471 4.063328 4.665034 2.203187 4.023462 2.820447 4.550373 6.178889 1.104631 3.534273 4.641891 7.427503 8.588548 7.701297 9.825402 9.057509 10.034188 4.617692 2.528889 5.406531 4.921924 3.663419 6.578132 6.526797 6.814734 0.000000 5.186645 3.945078 5.943176 6.712027 5.419340 4.782708 6.099665 2.180265 5.203829 3.482876 6.224804 7.539682 1.104315 2.780773 4.959791 7.923030 8.922627 8.357066 10.177549 9.681131 10.518815 5.979881 2.534778 7.117471 6.564273 5.409125 7.754825 7.891740 8.270805 1.788941 0.000000 5.226521 2.667357 5.171592 6.091024 5.766295 4.348147 5.370669 2.193634 4.841514 2.769876 5.562461 6.853840 1.103384 2.841054 4.999132 7.105896 8.250025 7.268727 9.383308 8.530420 9.508259 4.964860 3.105355 6.281942 6.178753 4.722980 7.056157 7.424316 7.421796 1.786508 1.793968 0.000000 5.703977 3.121896 4.443933 4.844390 4.616952 3.925253 5.999269 2.202983 5.170898 2.767435 6.793037 7.163800 2.808314 1.104515 4.107231 5.768931 6.614599 6.219317 7.725831 7.383973 8.066785 5.515118 3.096890 7.573396 7.400764 6.287645 6.956786 7.786198 7.879033 3.838839 3.115891 2.636432 0.000000 5.598103 4.243108 5.298724 5.597011 4.165218 4.367049 6.595091 2.185521 5.450470 3.457055 7.269359 7.757760 2.796113 1.104093 4.036546 6.747718 7.444503 7.455529 8.684183 8.686377 9.242858 6.390011 2.499416 8.203701 7.643199 6.744303 7.610131 8.161682 8.617389 3.797814 2.556754 3.193082 1.792252 0.000000 4.974156 3.655542 3.852898 3.921419 2.989300 3.191855 5.727983 2.227138 4.594160 2.760436 6.725407 6.654516 3.536785 1.103382 2.777164 5.040327 5.668582 5.867596 6.921305 7.077058 7.541553 5.479113 2.533859 7.617377 7.150530 6.442255 6.306634 7.118883 7.533398 4.398723 3.800529 3.855987 1.796587 1.783972 0.000000 6.551718 6.362818 3.847783 2.561571 4.514955 4.744450 6.380080 6.692547 5.846757 5.874877 7.915890 6.009448 8.162071 6.356990 4.436146 2.164318 1.094795 3.446254 2.195366 3.924933 3.450063 6.194129 6.726677 8.438141 8.288064 8.376970 4.967399 6.446806 6.673085 8.612761 8.818764 8.361159 6.589945 7.173502 5.394641 0.000000 5.837426 4.005877 2.521029 2.786826 5.962347 3.956376 4.153589 5.870441 4.617679 4.435229 5.486576 4.106678 6.796251 6.100978 4.996197 2.178236 3.451332 1.094592 3.937068 2.188853 3.454398 3.352341 6.391776 5.590427 6.317163 5.853050 3.435636 5.125032 4.214547 6.997624 7.795231 6.579238 5.881691 7.201544 5.764258 4.334377 0.000000 8.769593 8.122750 5.705893 4.579795 7.044202 6.914825 8.102740 8.893507 7.922395 7.919969 9.632646 7.504127 10.272741 8.485583 6.871032 3.440675 2.175415 3.937620 1.094888 3.449374 2.180987 7.754839 9.079523 9.930901 10.110402 10.171325 6.410113 8.046527 7.872215 10.734422 10.996903 10.293116 8.492115 9.348947 7.578824 2.535710 5.031946 0.000000 8.237399 6.424860 4.893963 4.697933 8.041838 6.385766 6.479270 8.277507 7.049959 6.902820 7.743399 6.073686 9.208089 8.281925 7.235303 3.437102 3.926104 2.171315 3.446134 1.095500 2.180939 5.725188 8.821194 7.641487 8.554257 8.199860 5.298967 7.020678 5.917558 9.470392 10.178745 8.888012 7.939774 9.357940 7.834606 5.020403 2.525921 4.350677 0.000000 9.439573 8.131868 6.080242 5.349239 8.461267 7.532950 8.126840 9.523220 8.383426 8.309778 9.546422 7.516145 10.690811 9.266353 7.959916 3.915437 3.437756 3.441766 2.179296 2.182274 1.095613 7.556951 9.922232 9.587069 10.205210 10.082530 6.528747 8.270059 7.550174 11.074061 11.554765 10.496394 9.038663 10.257306 8.566656 4.360361 4.358903 2.512071 2.507757 0.000000 C16H19N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:11,12,13,14,21,19,20,17,18,15,7,8,16,9,10,6,5,4,3,1,2/E:(1,2,3,4)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3,15.3,17.1,18.2,19.2,20.1,21.1/rA:40O1O1N2N2N1CCCC3C3CCCCC2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;;;s1s6s7;s2s6s8;s7;s7;s8;s8;s5s6;s4;s16;s16;s17;s18;s19s20;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4345081 0.1947861 0.1683294 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= 13530 NPrTT= 69133 LenC2= 11926 LenP2D= 37626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -934.012948124057 -933.518197555875 0.494750568182 -934.186254579112 -0.668057023237 -934.458617449510 -0.272362870398 -934.462376295449 -0.003758845939 -934.488013975409 -0.025637679960 -934.489051367371 -0.001037391962 -934.489205193543 -0.000153826172 -934.489236581690 -0.000031388148 -934.489244474347 -0.000007892656 -934.489400887305 -0.000156412958 -934.489403263872 -0.000002376567 -934.489401027581 0.000002236291 -934.489404155137 -0.000003127555 -934.489404445121 -0.000000289984 -934.489404456959 -0.000000011838 -934.489404457442 -0.000000000483 -934.489404457544 -0.000000000102 -934.489404457582 -0.000000000039 -934.489404458 19 9.298353298313e+02 -5.434439706456e+03 1.940936873466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206530 IEndB= 206530 NGot= 402653184 MDV= 402525047 LenX= 402525047 LenY= 402463102 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 7.92D+02 1.97D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.24D+02 2.43D+00. 120 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.93D-01 6.78D-02. 120 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.34D-04 2.60D-03. 80 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 6.24D-08 3.71D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.61D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.18D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 571 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.981 -6.560 174.027 -7.846 -22.383 173.586 535.785 -33.076 282.853 -29.896 -75.768 386.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5201.300S 2018-04-26T04:34:04.000+02:00 -18.79079 -18.78902 -14.07004 -14.06696 -14.02106 -10.02341 -10.02041 -9.99991 -9.95661 -9.95366 -9.93245 -9.93188 -9.92953 -9.92906 -9.92823 -9.92812 -9.92577 -9.90209 -9.90071 -9.89532 -9.89260 -0.99541 -0.98670 -0.97136 -0.84209 -0.80694 -0.77301 -0.74398 -0.73531 -0.70319 -0.69680 -0.63034 -0.62811 -0.62648 -0.59783 -0.58016 -0.56762 -0.54560 -0.51898 -0.49877 -0.48695 -0.46645 -0.45675 -0.45364 -0.42646 -0.41104 -0.40798 -0.40666 -0.40323 -0.39672 -0.39467 -0.39137 -0.38380 -0.37053 -0.36482 -0.35471 -0.35253 -0.34084 -0.33841 -0.33672 -0.33608 -0.33255 -0.32980 -0.32310 -0.31487 -0.31253 -0.31082 -0.30733 -0.30363 -0.30136 -0.29212 -0.25152 -0.24885 -0.23722 -0.22200 -0.20490 -0.12819 -0.11248 -0.06971 -0.05827 -0.03403 -0.03133 -0.02117 0.06098 0.07957 0.08206 0.08674 0.09447 0.09868 0.10835 0.11116 0.11380 0.11731 0.11812 0.12540 0.13238 0.13568 0.14271 0.14812 0.14912 0.15154 0.15788 0.16087 0.16689 0.17157 0.17378 0.17727 0.18058 0.18616 0.19429 0.19998 0.20344 0.20738 0.21605 0.21933 0.22788 0.23980 0.24661 0.25261 0.25734 0.25949 0.26185 0.26801 0.26959 0.27443 0.28396 0.28770 0.30932 0.31239 0.31529 0.31911 0.31944 0.32879 0.33614 0.33763 0.34123 0.34938 0.35821 0.36655 0.37116 0.37569 0.38175 0.38676 0.38728 0.39497 0.39782 0.40312 0.40655 0.41249 0.41875 0.42169 0.43574 0.45005 0.45453 0.46120 0.46429 0.47125 0.47955 0.48426 0.49274 0.50698 0.52769 0.54137 0.56036 0.57248 0.58010 0.58562 0.59362 0.60187 0.60744 0.61314 0.63812 0.64697 0.65416 0.67168 0.68373 0.70032 0.71192 0.73890 0.76587 0.77676 0.78508 0.81105 0.82641 0.83912 0.85566 0.86653 0.88006 0.88810 0.89668 0.91309 0.93126 0.93557 0.95489 0.96878 0.97742 0.98768 1.00523 1.02200 1.04709 1.05363 1.05842 1.08045 1.09510 1.10228 1.11043 1.12098 1.13500 1.13585 1.14701 1.16020 1.16583 1.17892 1.18790 1.21802 1.24357 1.27901 1.29204 1.30221 1.34342 1.38192 1.40176 1.46832 1.51041 1.51965 1.70150 1.72767 22.25670 22.38777 22.48724 22.51694 22.53395 22.54399 22.56591 22.59923 22.61069 22.62917 22.63694 22.64734 22.66157 22.66359 22.68007 22.74711 31.44800 31.50531 31.56015 41.52610 41.53515 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 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.142076 -0.156435 -0.079195 -0.084325 0.000047 -0.063990 -0.158378 -0.175191 0.170244 0.187232 -0.701706 -0.699423 -0.698080 -0.690014 -0.178061 0.158099 -0.330559 -0.288682 -0.199892 -0.200005 -0.229111 0.283150 0.263950 0.216911 0.236118 0.223867 0.238624 0.231120 0.227079 0.223740 0.220575 0.234690 0.226039 0.232420 0.251676 0.265473 0.275390 0.238172 0.234454 0.236053 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 O O N N N C C C C C C C C C C C C C C C C -0.142076 -0.156435 -0.079195 -0.084325 0.000047 -0.063990 0.124773 0.088759 0.170244 0.187232 -0.024810 -0.002601 -0.019076 0.020121 -0.178061 0.158099 -0.065086 -0.013292 0.038281 0.034449 0.006943 0.00000 1.13028809e+00 3.70546427e-01 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