Gaussian 09 GINC-KIMIK2067 CBGUSER 000296962 EM64L-G09RevD.01 22-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 254.17939999999987 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15317.inp" -scrdir="/scratch/" chk=000296962.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 000296962 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 16 16 14 14 14 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 13 14 9 13 29 10 14 30 13 14 15 7 8 9 8 10 21 22 11 23 12 24 12 25 26 27 28 16 17 18 31 19 32 20 33 20 34 35 1.2134 1.2107 1.4979 1.44 1.0342 1.4887 1.4008 1.0238 1.4393 1.4658 1.4411 1.3275 1.5004 1.4665 1.5042 1.4666 1.0932 1.0897 1.5724 1.1198 1.5743 1.123 1.5469 1.1061 1.1079 1.1068 1.1113 1.4075 1.409 1.3954 1.0884 1.3958 1.0884 1.3986 1.0901 1.3979 1.09 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 14 13 13 14 7 6 6 6 7 7 21 3 3 3 6 6 11 4 4 4 7 7 12 9 9 9 12 12 25 10 10 10 11 11 27 1 1 3 2 2 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 29 29 14 30 30 14 15 15 9 10 21 22 21 22 22 6 11 23 11 23 23 7 12 24 12 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 5 5 4 5 5 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 118.1318 110.7013 110.5448 128.3749 116.1473 115.4618 118.4631 122.8096 118.6253 126.9922 128.8151 120.1683 120.3767 120.34 120.3736 111.5217 112.2366 111.0659 106.7452 102.6364 113.2908 110.9466 111.4841 110.3051 106.8123 107.3321 111.3956 109.5268 115.8241 109.5154 107.6367 108.4205 109.103 105.8917 117.8941 107.8926 108.9997 107.8675 108.6944 104.698 120.8855 120.8993 118.1803 120.3158 122.12 117.5336 120.3201 119.3488 120.3196 119.2798 121.1173 119.6029 119.3219 121.1504 119.5164 120.778 119.3602 119.8607 120.7043 119.3782 119.9174 119.5909 120.1828 120.2246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 A67 A68 8 8 8 8 6 7 6 7 9 10 9 10 2 3 2 3 -1 -1 -2 -2 189.404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 191.7507 186.339 175.8155 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 13 13 13 29 29 29 9 9 29 29 14 14 14 30 30 30 10 10 30 30 14 14 15 15 13 13 15 15 13 13 14 14 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 3 3 3 6 6 6 23 23 23 4 4 4 7 7 7 24 24 24 9 9 9 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 8 8 8 6 6 6 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 23 6 11 23 1 5 1 5 7 12 24 7 12 24 2 5 2 5 1 3 1 3 2 4 2 4 16 17 16 17 10 3 11 23 3 11 23 3 11 23 4 12 24 4 12 24 4 12 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 55.7282 -58.5234 -179.5849 -175.4085 70.3399 -50.7216 115.735 -66.3966 -13.2014 164.6671 -40.3154 78.8282 -162.2178 138.1557 -102.7007 16.2533 172.2821 -5.7484 -6.1979 175.7716 -45.7972 136.3347 130.4772 -47.3909 114.5145 -67.493 -61.9184 116.0741 -16.5827 164.6452 159.6859 -19.0861 2.6276 21.4992 144.257 -96.6924 162.037 -75.2053 43.8453 -88.109 31.2066 150.9018 -4.0078 -128.1048 111.4857 -144.1177 91.7853 -28.6241 104.0258 -16.8715 -136.7616 70.1589 -52.7946 -167.4725 -49.9706 -172.9242 72.3979 -171.2833 65.7631 -48.9147 -127.8898 109.7195 -3.4308 -6.2512 -128.642 118.2077 114.8235 -7.5673 -120.7176 41.3814 163.7849 -83.229 164.9091 -72.6873 40.2988 -80.2073 42.1962 155.1824 -179.4562 0.5959 -0.6961 179.3559 178.9658 0.1955 0.1938 -178.5766 0.5352 -179.8407 -179.5161 0.108 0.4805 -179.3909 179.2711 -0.6002 0.1282 179.6493 -179.494 0.027 -0.6434 179.8358 179.2273 -0.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10559 LenP2D= 35400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 7.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00388 0.00710 0.00991 0.01014 0.01066 0.01154 0.01282 0.01510 0.01554 0.01734 0.01959 0.02033 0.02058 0.02102 0.02113 0.02123 0.02129 0.02133 0.02299 0.02495 0.02942 0.03392 0.03568 0.03669 0.04218 0.04586 0.04862 0.05049 0.05279 0.05823 0.06191 0.06433 0.07207 0.08210 0.08392 0.08862 0.09016 0.09171 0.10629 0.11478 0.12228 0.12706 0.14394 0.15677 0.15948 0.15980 0.15999 0.16002 0.16008 0.17915 0.18543 0.20601 0.21299 0.21953 0.22013 0.23491 0.23887 0.24137 0.24886 0.25184 0.26521 0.26918 0.27461 0.27717 0.29530 0.29668 0.31280 0.31549 0.32167 0.32512 0.32833 0.32951 0.33021 0.33856 0.34727 0.34756 0.34804 0.34826 0.34968 0.35031 0.35179 0.35267 0.35329 0.37256 0.39329 0.40320 0.41317 0.41650 0.42169 0.43737 0.44861 0.45243 0.45844 0.46052 0.47328 0.54083 0.84623 0.97914 RFO step: Lambda=-1.94503600D-06. 1 2 3 0.00265501 0.00000522 0.00000000 0.00000903 0.00000880 0.00000880 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.38472 2.38453 2.84440 2.63365 1.94357 2.83191 2.64382 1.93379 2.76481 2.72463 2.73671 2.50394 2.92648 2.82538 2.93523 2.83383 2.07579 2.07490 2.97031 2.08682 3.00425 2.08955 2.95981 2.09360 2.08937 2.08856 2.08607 2.67980 2.68487 2.66696 2.06675 2.66297 2.06562 2.66846 2.07070 2.67249 2.07052 2.06931 2.22674 1.94697 1.92413 2.26603 2.02376 1.94132 2.06005 2.03154 2.08661 2.18115 2.21726 2.09027 2.07202 2.10248 2.07044 1.99394 1.99629 1.88970 1.85677 1.78693 1.99177 1.94130 1.94539 1.96576 1.82145 1.87260 1.95204 1.90771 1.97124 1.91810 1.88146 1.88876 1.92820 1.87383 2.04299 1.90157 1.86800 1.87982 1.90961 1.85320 2.12225 2.11565 2.04071 2.10919 2.15849 2.01526 2.10455 2.09968 2.07884 2.09899 2.10274 2.08140 2.09607 2.09884 2.08752 2.10674 2.07925 2.09707 2.10945 2.07726 2.09647 2.07602 2.10382 2.10328 3.03647 3.16695 3.42968 2.74822 0.70560 -1.27407 2.92102 -3.12252 1.18100 -0.90710 2.34450 -0.89859 -0.11766 2.92244 -0.46784 1.63806 -2.57773 2.29856 -1.87873 0.18867 2.64550 -0.47347 -0.13480 3.02942 -0.99755 2.24513 1.66652 -1.37399 2.19044 -0.97449 -0.45819 2.66006 -0.06049 3.06466 2.59595 -0.56209 0.11846 0.29754 2.35654 -1.74522 2.79021 -1.43397 0.74745 -1.41232 0.62738 2.72696 0.07034 -2.05221 2.00346 -2.41372 1.74692 -0.48060 1.71335 -0.44630 -2.53816 1.11505 -0.99591 -3.03295 -0.99971 -3.11067 1.13548 -3.13399 1.03824 -0.99880 -2.17006 1.97610 -0.02079 -0.02292 -2.15995 2.12635 2.09701 -0.04002 -2.03691 0.75619 2.90442 -1.37159 2.88374 -1.25122 0.75596 -1.35261 0.79562 2.80279 3.10231 -0.05028 -0.02304 3.10756 -3.11419 0.06920 0.01120 -3.08859 0.01653 -3.14120 -3.11420 0.01126 0.00737 -3.13083 3.10743 -0.03077 0.00209 3.13161 -3.12320 0.00632 -0.01405 3.13962 3.12412 -0.00540 0.00069 -0.00016 0.00014 0.00018 -0.00004 -0.00010 -0.00010 -0.00007 -0.00009 0.00025 0.00017 0.00012 -0.00001 -0.00008 0.00009 0.00002 -0.00008 -0.00007 0.00006 0.00003 -0.00002 0.00000 0.00013 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00012 0.00007 0.00002 0.00008 -0.00005 -0.00003 0.00004 0.00019 -0.00023 -0.00002 0.00003 -0.00001 -0.00009 0.00000 -0.00010 0.00010 0.00004 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00010 0.00007 0.00003 0.00014 -0.00009 -0.00005 0.00012 -0.00019 0.00007 -0.00005 0.00001 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00005 0.00004 0.00001 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00004 0.00005 0.00002 -0.00005 -0.00003 -0.00007 0.00004 0.00002 0.00006 -0.00004 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-0.00005 0.00010 -0.00005 0.00010 -0.00005 -0.00015 0.00013 0.00002 0.00018 -0.00008 -0.00011 0.00087 0.00039 0.00007 0.00063 0.00128 0.00123 0.00153 -0.00021 -0.00026 0.00004 -0.00013 -0.00099 0.00122 0.00037 -0.00087 -0.00099 -0.00158 -0.00053 -0.00066 -0.00124 0.00114 0.00045 0.00081 0.00011 -0.00080 0.00010 0.00045 0.00135 -0.00064 0.00008 -0.00266 -0.00193 -0.00461 -0.00267 -0.00259 -0.00065 0.00000 0.00020 0.00072 -0.00045 0.00035 0.00087 -0.00030 -0.00054 -0.00030 -0.00121 0.00053 0.00061 0.00132 -0.00079 -0.00072 0.00000 0.00001 0.00026 0.00080 0.00061 0.00033 0.00033 0.00019 -0.00008 -0.00009 0.00091 0.00063 0.00063 -0.00028 -0.00005 -0.00022 -0.00029 -0.00006 -0.00023 -0.00025 -0.00002 -0.00019 0.00017 -0.00019 0.00024 0.00038 0.00003 0.00045 0.00061 0.00025 0.00068 0.00075 -0.00006 -0.00115 -0.00196 -0.00107 -0.00014 0.00084 0.00177 0.00036 0.00025 0.00116 0.00106 0.00027 0.00017 -0.00066 -0.00076 0.00074 -0.00024 0.00085 -0.00014 -0.00106 -0.00007 -0.00096 0.00003 0.00102 -0.00016 0.00064 0.00084 -0.00015 -0.00031 -0.00038 -0.00021 -0.00097 0.00127 0.00029 -0.00003 0.00015 -0.00031 0.00065 -0.00002 -0.00027 -0.00023 0.00029 0.00010 0.00008 0.00003 0.00052 0.00001 0.00007 0.00019 -0.00005 0.00011 -0.00006 0.00014 -0.00016 0.00012 0.00012 0.00007 0.00000 0.00010 0.00000 0.00003 -0.00174 -0.00012 -0.00033 0.00061 -0.00004 0.00034 0.00020 0.00212 -0.00126 0.00016 0.00024 -0.00044 -0.00097 -0.00008 -0.00102 0.00147 0.00037 0.00018 0.00049 0.00011 -0.00048 -0.00072 -0.00012 0.00006 0.00058 0.00019 0.00019 -0.00093 0.00039 0.00013 -0.00037 0.00004 -0.00024 0.00003 -0.00020 -0.00016 0.00019 -0.00027 0.00028 0.00021 -0.00041 0.00024 0.00018 0.00075 -0.00052 -0.00024 0.00059 -0.00087 0.00029 -0.00025 -0.00012 0.00036 -0.00010 0.00001 0.00005 0.00001 0.00013 -0.00014 -0.00010 0.00014 -0.00003 0.00013 -0.00006 -0.00008 0.00117 0.00088 -0.00024 0.00128 0.00223 0.00177 0.00225 -0.00133 -0.00179 -0.00131 -0.00251 -0.00239 0.00095 0.00107 -0.00226 -0.00206 -0.00279 0.00094 0.00114 0.00041 0.00257 0.00301 -0.00045 -0.00001 0.00184 0.00176 0.00376 0.00368 -0.00126 -0.00170 -0.00419 -0.00463 -0.00260 -0.00131 -0.00022 0.00107 -0.00061 0.00003 0.00076 -0.00068 0.00075 0.00148 0.00004 -0.00067 -0.00020 -0.00125 0.00049 0.00002 0.00143 -0.00113 -0.00160 -0.00019 0.00081 0.00068 0.00160 0.00126 0.00085 0.00095 0.00069 0.00028 0.00039 0.00156 0.00115 0.00126 -0.00010 0.00054 0.00028 -0.00008 0.00056 0.00030 -0.00027 0.00037 0.00011 -0.00061 -0.00119 -0.00095 -0.00016 -0.00074 -0.00050 -0.00024 -0.00082 -0.00057 0.00054 0.00018 -0.00072 -0.00109 -0.00060 0.00028 0.00068 0.00156 0.00000 0.00025 0.00036 0.00061 0.00010 0.00010 -0.00078 -0.00078 0.00077 -0.00014 0.00051 -0.00040 -0.00082 0.00009 -0.00082 0.00009 2.38574 2.38438 2.84505 2.63449 1.94342 2.83160 2.64345 1.93358 2.76384 2.72590 2.73700 2.50391 2.92663 2.82507 2.93588 2.83381 2.07552 2.07468 2.97060 2.08692 3.00433 2.08958 2.96033 2.09361 2.08944 2.08876 2.08603 2.67991 2.68481 2.66710 2.06659 2.66309 2.06574 2.66853 2.07070 2.67259 2.07052 2.06935 2.22499 1.94685 1.92380 2.26664 2.02371 1.94166 2.06025 2.03366 2.08535 2.18130 2.21751 2.08984 2.07105 2.10240 2.06943 1.99541 1.99666 1.88988 1.85726 1.78704 1.99129 1.94058 1.94527 1.96582 1.82203 1.87279 1.95224 1.90678 1.97163 1.91823 1.88109 1.88880 1.92796 1.87385 2.04279 1.90141 1.86818 1.87955 1.90989 1.85341 2.12185 2.11588 2.04089 2.10995 2.15797 2.01502 2.10514 2.09882 2.07913 2.09874 2.10262 2.08176 2.09598 2.09885 2.08757 2.10675 2.07939 2.09694 2.10935 2.07740 2.09644 2.07616 2.10375 2.10320 3.03763 3.16783 3.42945 2.74949 0.70783 -1.27230 2.92327 -3.12386 1.17920 -0.90841 2.34199 -0.90097 -0.11671 2.92350 -0.47010 1.63600 -2.58052 2.29949 -1.87759 0.18907 2.64807 -0.47046 -0.13524 3.02941 -0.99571 2.24689 1.67027 -1.37032 2.18918 -0.97618 -0.46239 2.65543 -0.06310 3.06335 2.59572 -0.56102 0.11785 0.29757 2.35730 -1.74590 2.79096 -1.43249 0.74749 -1.41299 0.62718 2.72571 0.07083 -2.05219 2.00488 -2.41485 1.74532 -0.48079 1.71417 -0.44562 -2.53657 1.11631 -0.99506 -3.03199 -0.99902 -3.11039 1.13586 -3.13243 1.03939 -0.99754 -2.17016 1.97664 -0.02051 -0.02300 -2.15939 2.12665 2.09674 -0.03965 -2.03680 0.75558 2.90323 -1.37254 2.88358 -1.25196 0.75546 -1.35285 0.79480 2.80222 3.10285 -0.05010 -0.02376 3.10647 -3.11479 0.06949 0.01188 -3.08703 0.01653 -3.14095 -3.11384 0.01187 0.00747 -3.13073 3.10665 -0.03155 0.00286 3.13147 -3.12269 0.00592 -0.01486 3.13971 3.12330 -0.00531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000073 0.009563 0.002657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350044e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 19 20 13 14 9 13 29 10 14 30 13 14 15 7 8 9 8 10 21 22 11 23 12 24 12 25 26 27 28 16 17 18 31 19 32 20 33 20 34 35 1.2619 1.2618 1.5052 1.3937 1.0285 1.4986 1.3991 1.0233 1.4631 1.4418 1.4482 1.325 1.5486 1.4951 1.5533 1.4996 1.0985 1.098 1.5718 1.1043 1.5898 1.1057 1.5663 1.1079 1.1056 1.1052 1.1039 1.4181 1.4208 1.4113 1.0937 1.4092 1.0931 1.4121 1.0958 1.4142 1.0957 1.095 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 9 9 13 10 10 14 13 13 14 7 6 6 6 7 7 21 3 3 3 6 6 11 4 4 4 7 7 12 9 9 9 12 12 25 10 10 10 11 11 27 1 1 3 2 2 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 6 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 29 29 14 30 30 14 15 15 9 10 21 22 21 22 22 6 11 23 11 23 23 7 12 24 12 24 24 12 25 26 25 26 26 11 27 28 27 28 28 3 5 5 4 5 5 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 127.5827 111.5529 110.2446 129.8339 115.9527 111.2296 118.0321 116.3985 119.5538 124.9704 127.0399 119.7638 118.718 120.463 118.6277 114.2442 114.3789 108.2717 106.3851 102.3835 114.1203 111.2284 111.4626 112.6299 104.3611 107.2921 111.8439 109.3039 112.9437 109.899 107.7996 108.2179 110.4775 107.3624 117.0548 108.9522 107.0282 107.7059 109.4127 106.1805 121.5962 121.2176 116.924 120.848 123.6726 115.4658 120.5818 120.3029 119.1087 120.2634 120.4783 119.2553 120.0962 120.2549 119.6059 120.7076 119.1325 120.1534 120.8626 119.0181 120.119 118.9473 120.5399 120.5092 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 A65 A66 A67 8 8 8 6 7 6 9 10 9 2 3 2 -1 -1 -2 173.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4527 196.5064 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 29 29 29 9 9 29 29 14 14 14 30 30 30 10 10 30 30 14 14 15 15 13 13 15 15 13 13 14 14 9 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 3 3 3 6 6 6 23 23 23 4 4 4 7 7 7 24 24 24 9 9 9 25 25 25 26 26 26 5 5 17 17 5 5 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 8 8 8 8 8 8 6 6 6 8 8 8 8 8 8 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 23 6 11 23 1 5 1 5 7 12 24 7 12 24 2 5 2 5 1 3 1 3 2 4 2 4 16 17 16 17 10 3 11 23 3 11 23 3 11 23 4 12 24 4 12 24 4 12 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 10 27 28 10 27 28 10 27 28 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 40.4277 -72.9989 167.362 -178.9073 67.6661 -51.9729 134.3299 -51.4852 -6.7416 167.4434 -26.8053 93.8538 -147.6932 131.6976 -107.6433 10.8097 151.576 -27.1279 -7.7232 173.5729 -57.1552 128.6363 95.4844 -78.7241 125.5031 -55.834 -26.2525 152.4103 -3.466 175.5921 148.7367 -32.2052 6.7871 17.0479 135.0199 -99.9938 159.8675 -82.1606 42.8257 -80.9202 35.9464 156.2434 4.03 -117.5832 114.7895 -138.2958 100.091 -27.5363 98.1679 -25.5713 -145.426 63.8878 -57.0612 -173.775 -57.2791 -178.2282 65.0581 -179.5642 59.4868 -57.227 -124.3351 113.2222 -1.1912 -1.3133 -123.756 121.8306 120.1499 -2.2928 -116.7062 43.3266 166.411 -78.5864 165.2263 -71.6894 43.3133 -77.4987 45.5856 160.5883 177.7493 -2.8809 -1.3199 178.0499 -178.43 3.9651 0.6419 -176.963 0.9469 -179.9774 -178.4306 0.6451 0.4224 -179.3835 178.0429 -1.763 0.1198 179.4282 -178.9464 0.3619 -0.8047 179.8867 178.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.569104 0.000000 2.310834 4.703198 0.000000 3.530431 2.267194 4.052901 0.000000 2.310381 2.345538 2.470405 2.451338 0.000000 4.083692 4.815808 2.461043 3.430905 2.931137 0.000000 4.266567 4.155020 3.312166 2.442574 2.874590 1.327533 0.000000 5.255806 5.035839 3.814034 3.738699 3.563436 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-18.1928 7.6293 6.1136 3.8723 3.5296 -21.7743 -32.5238 -13.4846 -4.5434 -17.5003 3.3461 -1.4953 -8.7915 4.6488 21.3406 -2990.8204 -1432.4033 -1095.5024 -72.6065 88.4768 -180.6919 -30.8326 69.8701 3.7081 -720.5574 -640.4876 -449.4589 10.6067 60.1644 -31.9183 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 0 254.17939999999987 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801132 0.000000 2.318987 4.715460 0.000000 3.496599 2.315173 3.793029 0.000000 2.376324 2.385060 2.435052 2.402252 0.000000 4.302840 4.752145 2.521674 3.403387 2.944588 0.000000 4.485107 4.101004 3.295347 2.477715 2.932324 1.325027 0.000000 5.192355 4.484224 3.753087 3.582412 3.211656 1.548628 1.553258 0.000000 3.634278 5.299982 1.505193 3.897101 3.167392 1.495125 2.502403 3.010585 0.000000 4.049920 3.704961 3.545773 1.498582 3.037496 2.529491 1.499598 2.994038 3.088735 0.000000 3.970845 5.689448 2.493941 3.784565 3.955646 2.390390 2.748373 3.849441 1.571818 2.691789 0.000000 3.658686 4.720755 3.058416 2.570323 3.577038 2.863734 2.488671 3.955829 2.615953 1.589783 1.566264 0.000000 1.261939 3.514136 1.393669 2.981482 1.463072 3.101501 3.401396 3.970482 2.601301 3.296411 3.254949 3.129007 0.000000 3.017452 1.261841 3.580654 1.399051 1.441811 3.601931 3.014862 3.601538 4.070565 2.624709 4.432769 3.543758 2.490414 0.000000 3.276917 2.910697 3.176978 3.688893 1.448202 3.628523 3.854044 3.534169 3.958198 4.317238 5.081373 4.939841 2.474264 2.497182 0.000000 3.414937 4.145315 3.250890 4.885367 2.489569 4.332684 4.886717 4.491673 4.284271 5.400617 5.566968 5.712407 2.822642 3.739046 1.418087 0.000000 4.587393 2.946688 4.453510 4.151592 2.488425 4.245298 4.248248 3.598205 4.959647 4.848519 6.064470 5.810289 3.788823 2.957524 1.420772 2.447410 0.000000 4.774111 5.106299 4.535996 6.127351 3.780506 5.378668 5.982376 5.296228 5.446403 6.652009 6.835663 7.060980 4.231816 4.911964 2.453563 1.411293 2.820737 0.000000 5.663405 4.189349 5.459709 5.560315 3.777091 5.314412 5.479737 4.574081 5.993760 6.215096 7.247499 7.140620 4.923692 4.345090 2.452009 2.817370 1.409185 2.434571 0.000000 5.756330 5.138152 5.506074 6.422395 4.295016 5.813558 6.246410 5.342688 6.211414 7.011730 7.593806 7.696086 5.116052 5.169516 2.847159 2.453791 2.455700 1.412089 1.414220 0.000000 5.073935 3.958381 3.919332 3.670033 2.840299 2.300827 2.312842 1.098459 3.571141 3.525462 4.591375 4.582927 3.886103 3.286414 2.781599 3.808427 2.578488 4.472160 3.497425 4.355117 0.000000 6.264571 5.433900 4.684775 4.487807 4.306393 2.288645 2.291817 1.097991 3.728633 3.735227 4.466168 4.686500 5.035792 4.623609 4.529003 5.423928 4.415244 6.082061 5.216214 6.000465 1.844643 0.000000 4.392378 6.298699 2.103057 4.995408 4.060791 2.191869 3.394052 3.584732 1.104296 4.138053 2.224200 3.574530 3.425944 5.097888 4.604919 4.667037 5.595458 5.667982 6.456012 6.495694 4.153472 4.102844 0.000000 5.043845 4.247487 4.628055 2.071334 4.040201 3.361449 2.169194 3.580120 4.036468 1.105745 3.407890 2.216377 4.377971 3.372046 5.274714 6.435018 5.629520 7.648479 6.988617 7.900746 4.182234 4.091881 5.022532 0.000000 3.971796 6.338455 2.714637 4.515579 4.554061 3.377829 3.823726 4.886341 2.209850 3.597275 1.107886 2.183019 3.540003 5.103693 5.669924 5.956477 6.796360 7.242278 7.946210 8.152216 5.558878 5.523925 2.563693 4.290517 0.000000 5.064422 6.452199 3.437334 4.434051 4.807491 2.630413 2.946057 3.954782 2.180726 3.099090 1.105647 2.210723 4.278492 5.209399 5.862200 6.395486 6.707168 7.588823 7.856427 8.257160 4.874605 4.310626 2.515777 3.549359 1.783519 0.000000 4.570200 5.504174 4.094334 3.244002 4.631478 3.751223 3.246476 4.765780 3.534436 2.211388 2.174313 1.105220 4.186740 4.414632 6.014190 6.813582 6.825388 8.164778 8.175210 8.780018 5.486240 5.352512 4.369990 2.314649 2.564504 2.428037 0.000000 2.825555 4.392078 2.895721 2.511272 3.330134 3.498518 3.212830 4.584982 3.010703 2.184919 2.195705 1.103902 2.642355 3.284808 4.742791 5.418873 5.749335 6.818618 7.081393 7.554918 5.010341 5.453394 3.979692 2.895718 2.406918 3.094069 1.766376 0.000000 2.416199 5.499425 1.028491 4.571189 3.302745 3.409585 4.212154 4.734915 2.112062 4.313403 2.775288 3.500179 1.998021 4.404519 3.985278 3.788747 5.333455 5.017377 6.261326 6.141766 4.932365 5.617903 2.367448 5.357556 2.568663 3.732553 4.412709 3.183220 0.000000 4.217490 2.423960 4.783296 1.023319 3.283600 4.340468 3.275415 4.367898 4.879387 2.152943 4.603526 3.219055 3.895400 2.010314 4.475591 5.717435 4.762018 6.912756 6.146312 7.108158 4.428388 5.175844 5.979531 2.233653 5.294070 5.178944 3.627047 3.119715 5.512140 0.000000 2.839122 4.622272 2.744751 5.058112 2.727181 4.432575 5.104394 4.943180 4.008032 5.480589 5.216445 5.482550 2.454542 4.056848 2.186412 1.093676 3.444522 2.167140 3.910694 3.436963 4.458009 5.906299 4.313643 6.566084 5.413721 6.121301 6.565335 5.078044 3.021636 5.930127 0.000000 4.968975 2.480170 4.903128 3.706495 2.720565 4.287596 3.964915 3.412944 5.218707 4.468464 6.128234 5.662739 4.167213 2.662598 2.185952 3.441782 1.093079 3.913248 2.168546 3.440475 2.439790 4.163313 5.971232 5.081244 6.957464 6.694517 6.587080 5.685183 5.849821 4.156733 4.355591 0.000000 5.256454 6.085938 5.008108 7.044992 4.654710 6.118965 6.851476 6.182775 5.989502 7.518053 7.402640 7.764981 4.846345 5.857739 3.439998 2.167528 3.916411 1.095768 3.432283 2.179266 5.431600 6.937436 6.058312 8.551356 7.685331 8.167796 8.867346 7.474701 5.300979 7.856453 2.479254 5.008815 0.000000 6.648858 4.673132 6.447162 6.149611 4.650564 6.018313 6.055423 5.050595 6.859682 6.819117 8.072192 7.894760 5.899224 4.995869 3.438535 3.912908 2.164315 3.431633 1.095674 2.180737 3.954750 5.538061 7.331936 7.476809 8.840639 8.608065 8.885409 7.899688 7.290190 6.623966 5.006154 2.480883 4.344804 0.000000 6.787246 6.132263 6.513042 7.496108 5.390024 6.786628 7.254903 6.248395 7.191836 8.076133 8.616345 8.771937 6.181075 6.238324 3.942193 3.447078 3.447913 2.182785 2.184379 1.095034 5.254263 6.803701 7.389053 8.946901 9.164248 9.247510 9.856399 8.642769 7.102595 8.158779 4.340266 4.343322 2.518952 2.519958 0.000000 0.6121495 0.2962021 0.2818224 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10483 LenP2D= 34939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.590195336071 -893.374297411150 0.215897924922 -893.832904298314 -0.458606887164 -893.940319234596 -0.107414936282 -894.004169549244 -0.063850314648 -894.008953338838 -0.004783789594 -894.009630440030 -0.000677101192 -894.009712995974 -0.000082555944 -894.009738159549 -0.000025163576 -894.009591814547 0.000146345003 -894.009590322236 0.000001492310 -894.009593140666 -0.000002818429 -894.009593579119 -0.000000438453 -894.009593753279 -0.000000174160 -894.009593766676 -0.000000013397 -894.009593767377 -0.000000000701 -894.009593767636 -0.000000000258 -894.009593767690 -0.000000000054 -894.009593767675 0.000000000015 -894.009593768 19 8.904920225051e+02 -5.336135589262e+03 1.925544920102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62988185e+00 -1.81906494e+00 8.21704443e-02 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 8 8 7 7 7 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 0.019046975 0.066281162 -0.023551168 -0.042977249 0.048559546 0.026049299 -0.004256151 0.007647768 0.004826075 0.000688896 -0.005324629 -0.002791719 0.009732502 -0.014108680 -0.001970036 0.008495171 0.007626519 0.006610078 0.006097494 -0.002191071 -0.014445992 -0.022665187 -0.026367445 0.017733473 0.003991841 -0.008832894 -0.012715004 0.007650181 0.007281183 0.008532537 0.008140559 -0.008534646 -0.007520177 0.007124365 0.012975941 -0.003462152 -0.018118538 -0.057841387 0.012444167 0.035744444 -0.032242190 -0.017172070 0.014767022 0.009154460 -0.000210502 0.001322263 0.003047132 -0.004462511 0.001922056 0.002652530 0.001971972 -0.003978694 -0.003530469 -0.008341905 -0.004013948 -0.001800888 0.009579753 -0.008990246 -0.006117218 0.000604500 -0.005013469 0.000563507 0.000605790 0.005117089 -0.007190342 0.002361647 -0.000285700 0.007394957 0.004888860 -0.007694723 0.003544195 -0.005996843 -0.000080802 0.001676001 -0.001250869 -0.001597379 -0.001828137 -0.000273964 0.000493660 -0.000873953 -0.001201807 -0.000438630 -0.004560392 0.004423836 -0.001993069 0.002839521 0.004907091 -0.004885281 0.002199783 -0.002126407 0.002010849 0.001210657 -0.001325808 0.002512815 0.001607853 0.002595029 -0.001813726 -0.000855375 -0.003336961 -0.001263747 -0.000910237 0.003598452 -0.004791646 -0.003152761 0.000423335 0.066281162 0.014163730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.027902620152 -894.028371868092 -0.000469247940 -894.028357904669 0.000013963423 -894.028376425893 -0.000018521224 -894.028576229764 -0.000199803871 -894.028575376649 0.000000853115 -894.028576954105 -0.000001577456 -894.028577153748 -0.000000199643 -894.028577267133 -0.000000113386 -894.028577272269 -0.000000005135 -894.028577272761 -0.000000000492 -894.028577272909 -0.000000000148 -894.028577272933 -0.000000000024 -894.028577273 13 8.897143073563e+02 -5.283362246099e+03 1.899569489770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13254 0.85912 0.97660 0.86241 1.12246 1.05986 1.18943 0.37936 0.23916 0.36164 1.13252 0.85917 0.97393 0.85990 1.18323 1.04850 1.14758 0.34296 0.33828 0.34295 1.15926 0.83101 0.83143 0.73398 1.08382 1.02578 0.97111 0.32967 0.16859 0.16367 1.15920 0.83112 0.82459 0.72492 0.95669 1.03471 1.10540 0.08664 0.28820 0.36546 1.15917 0.83097 0.81227 0.76232 1.01014 1.13456 0.94526 0.23417 0.33275 0.10252 1.17430 0.81400 0.74380 0.44666 0.80056 0.90667 0.88065 0.10849 0.10194 -0.18447 1.17433 0.81399 0.74559 0.46364 0.77974 0.83705 0.96395 0.05279 -0.00588 0.03057 1.17435 0.81419 0.73789 0.66935 0.91404 0.88092 0.82550 0.18886 0.19840 0.18342 1.17440 0.81406 0.73171 0.64746 0.81711 0.85794 0.90471 0.03356 0.08477 0.16828 1.17439 0.81406 0.72978 0.64381 0.84115 0.81360 0.92392 0.06727 0.07892 0.13342 1.17435 0.81417 0.72596 0.64154 0.86162 0.88348 0.89446 0.11996 0.15570 0.19439 1.17432 0.81420 0.72305 0.66070 0.91872 0.89325 0.83752 0.20035 0.16201 0.05143 1.17449 0.81404 0.78997 0.24214 0.79843 0.85526 0.82229 0.20528 0.09534 0.20067 1.17447 0.81422 0.78875 0.17333 0.85692 0.80129 0.82925 0.08069 0.15903 0.15984 1.17441 0.81406 0.76753 0.29875 0.79389 0.81012 0.95781 -0.07911 0.13670 -0.17156 1.17433 0.81405 0.75052 0.54901 0.89452 0.81802 0.91914 0.05725 0.19475 0.16110 1.17434 0.81407 0.75236 0.51780 0.89944 0.80219 0.92631 0.10420 0.20054 0.15489 1.17441 0.81411 0.75416 0.53692 0.88404 0.78662 0.93451 0.06424 0.19833 0.08403 1.17441 0.81412 0.75471 0.53690 0.88551 0.78658 0.93263 0.06201 0.21427 0.08532 1.17440 0.81418 0.75333 0.53287 0.90332 0.79995 0.90600 0.16687 0.22797 -0.02618 0.51603 0.22456 0.51726 0.24915 0.51583 0.24587 0.51621 0.25386 0.51354 0.26246 0.51261 0.25863 0.51435 0.25605 0.51172 0.22641 0.49464 0.18703 0.49277 0.18200 0.51724 0.23362 0.51396 0.21275 0.51615 0.26038 0.51613 0.25777 0.51585 0.25567 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 O O N N N 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 -0.182570 -0.229016 -0.298309 -0.376924 -0.324134 0.207389 0.144232 -0.586929 -0.233993 -0.220326 -0.465628 -0.435565 0.002084 0.162199 0.497396 -0.332706 -0.346146 -0.231368 -0.246473 -0.252700 0.259419 0.233589 0.238294 0.229937 0.223997 0.228752 0.229598 0.261870 0.318327 0.325228 0.249140 0.273292 0.223467 0.226100 0.228479 0.00000 1.92665757e+00 -1.54706303e+00 -4.21895335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8971 -3.9322 -1.0724 6.3713 -99.7698 -128.1681 -108.0527 8.6314 2.2497 2.6703 12.2271 -16.1712 3.9442 8.6314 2.2497 2.6703 -25.0516 8.7321 -37.8663 2.0315 -3.8440 -8.4751 1.3992 -8.8136 4.0365 22.3275 -3447.9620 -1184.2276 -1168.6376 -7.2709 55.4127 -151.0247 -17.5156 39.5708 -12.8910 -797.6780 -732.6008 -419.1071 11.8501 38.5198 -7.5490 0 -894.0285773 9.05E-9 1.534E-4 9.0905292,-12.0229279,2.9323987,6.4172359,1.6725918,1.9852878 C01 [X(C15H15N3O2)] 1.9266576 -1.547063 -0.4218953 @ -0.000022102 0.000600846 -0.000354856 0.000026631 -0.000137734 -0.000128145 -0.000012963 -0.000086768 -0.000359028 -0.000048161 -0.000154863 -0.000089776 0.000171813 -0.000071726 -0.000392410 -0.000036963 -0.000092136 -0.000175138 0.000070052 0.000124903 0.000123412 -0.000350027 -0.000192810 0.000184861 -0.000032141 -0.000017123 0.000246616 -0.000076471 0.000061903 0.000035191 0.000003628 -0.000041475 -0.000097718 -0.000002312 0.000157484 0.000095534 -0.000052227 -0.000514309 0.000612064 0.000053400 0.000350312 0.000455920 -0.000247253 -0.000114107 0.000026626 0.000040079 0.000032456 -0.000104698 0.000132046 -0.000004807 0.000014648 -0.000050075 0.000004250 0.000007819 -0.000024810 0.000012599 0.000043022 0.000032241 -0.000029176 -0.000029583 0.000087788 0.000068886 -0.000084925 0.000174993 0.000094950 -0.000093615 0.000068308 -0.000053084 0.000017598 0.000083157 0.000005624 -0.000067664 0.000007420 -0.000009370 -0.000007904 0.000003014 -0.000020416 0.000018917 0.000059526 -0.000000727 0.000014765 0.000000829 -0.000002702 0.000008701 0.000005723 0.000026671 0.000049350 -0.000010034 -0.000036667 -0.000059214 -0.000025118 0.000012376 0.000053462 -0.000007891 0.000055829 0.000025530 -0.000007680 -0.000021203 0.000009462 -0.000005530 -0.000004779 -0.000004327 -0.000008891 -0.000003106 0.000005502 254.17939999999987 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296962 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28216.inp" -scrdir="/scratch/" chk=000296962-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 000296962 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 16 16 14 14 14 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 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 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 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 (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| 0.000633 0.000157 0.029073 0.005973 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.306152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.0498741978 230 540 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 254.17939999999987 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.801132 0.000000 2.318987 4.715459 0.000000 3.496599 2.315172 3.793029 0.000000 2.376324 2.385060 2.435052 2.402252 0.000000 4.302839 4.752144 2.521673 3.403386 2.944587 0.000000 4.485107 4.101004 3.295347 2.477715 2.932324 1.325027 0.000000 5.192355 4.484224 3.753086 3.582412 3.211656 1.548628 1.553259 0.000000 3.634278 5.299981 1.505193 3.897101 3.167392 1.495124 2.502403 3.010584 0.000000 4.049921 3.704961 3.545773 1.498583 3.037497 2.529491 1.499598 2.994039 3.088736 0.000000 3.970845 5.689448 2.493941 3.784565 3.955646 2.390390 2.748373 3.849441 1.571818 2.691790 0.000000 3.658687 4.720755 3.058416 2.570323 3.577038 2.863733 2.488671 3.955829 2.615953 1.589783 1.566264 0.000000 1.261939 3.514136 1.393669 2.981482 1.463072 3.101501 3.401396 3.970482 2.601301 3.296412 3.254949 3.129007 0.000000 3.017452 1.261841 3.580654 1.399051 1.441811 3.601931 3.014862 3.601538 4.070565 2.624709 4.432769 3.543759 2.490414 0.000000 3.276917 2.910697 3.176979 3.688893 1.448203 3.628523 3.854045 3.534170 3.958199 4.317239 5.081374 4.939842 2.474264 2.497182 0.000000 3.414936 4.145315 3.250891 4.885367 2.489569 4.332684 4.886718 4.491673 4.284271 5.400617 5.566969 5.712407 2.822642 3.739046 1.418088 0.000000 4.587393 2.946688 4.453510 4.151592 2.488426 4.245298 4.248248 3.598205 4.959647 4.848519 6.064470 5.810289 3.788823 2.957524 1.420772 2.447410 0.000000 4.774110 5.106299 4.535997 6.127351 3.780506 5.378668 5.982377 5.296229 5.446403 6.652010 6.835663 7.060980 4.231816 4.911964 2.453563 1.411293 2.820737 0.000000 5.663405 4.189348 5.459710 5.560315 3.777091 5.314412 5.479737 4.574081 5.993760 6.215097 7.247500 7.140620 4.923692 4.345089 2.452008 2.817370 1.409185 2.434572 0.000000 5.756329 5.138152 5.506074 6.422395 4.295016 5.813558 6.246410 5.342688 6.211414 7.011730 7.593806 7.696086 5.116051 5.169516 2.847159 2.453791 2.455700 1.412089 1.414220 0.000000 5.073935 3.958381 3.919331 3.670033 2.840298 2.300827 2.312843 1.098460 3.571141 3.525463 4.591375 4.582927 3.886103 3.286413 2.781599 3.808427 2.578487 4.472160 3.497425 4.355116 0.000000 6.264571 5.433900 4.684775 4.487806 4.306392 2.288645 2.291817 1.097991 3.728633 3.735227 4.466168 4.686499 5.035792 4.623608 4.529003 5.423928 4.415244 6.082062 5.216214 6.000466 1.844644 0.000000 4.392378 6.298699 2.103056 4.995408 4.060790 2.191869 3.394051 3.584732 1.104296 4.138053 2.224200 3.574530 3.425944 5.097887 4.604919 4.667037 5.595458 5.667982 6.456012 6.495693 4.153472 4.102844 0.000000 5.043845 4.247487 4.628054 2.071334 4.040200 3.361448 2.169194 3.580120 4.036468 1.105744 3.407889 2.216376 4.377971 3.372046 5.274714 6.435018 5.629520 7.648480 6.988617 7.900745 4.182234 4.091880 5.022531 0.000000 3.971796 6.338456 2.714636 4.515580 4.554061 3.377829 3.823726 4.886341 2.209850 3.597276 1.107886 2.183020 3.540003 5.103693 5.669924 5.956477 6.796360 7.242279 7.946211 8.152216 5.558878 5.523925 2.563693 4.290517 0.000000 5.064422 6.452198 3.437333 4.434051 4.807490 2.630414 2.946057 3.954782 2.180726 3.099090 1.105646 2.210722 4.278492 5.209398 5.862201 6.395487 6.707168 7.588824 7.856428 8.257161 4.874605 4.310627 2.515778 3.549359 1.783519 0.000000 4.570200 5.504173 4.094333 3.244003 4.631477 3.751222 3.246475 4.765779 3.534436 2.211387 2.174312 1.105220 4.186740 4.414632 6.014190 6.813581 6.825388 8.164778 8.175210 8.780017 5.486240 5.352511 4.369989 2.314649 2.564504 2.428037 0.000000 2.825555 4.392078 2.895720 2.511272 3.330134 3.498517 3.212830 4.584982 3.010703 2.184919 2.195706 1.103903 2.642355 3.284808 4.742792 5.418873 5.749335 6.818619 7.081393 7.554918 5.010341 5.453394 3.979691 2.895718 2.406918 3.094068 1.766376 0.000000 2.416198 5.499425 1.028491 4.571188 3.302744 3.409584 4.212154 4.734914 2.112062 4.313403 2.775289 3.500179 1.998020 4.404519 3.985278 3.788747 5.333454 5.017376 6.261326 6.141766 4.932364 5.617903 2.367448 5.357555 2.568663 3.732554 4.412708 3.183220 0.000000 4.217490 2.423959 4.783296 1.023319 3.283600 4.340468 3.275415 4.367899 4.879386 2.152943 4.603527 3.219055 3.895400 2.010314 4.475591 5.717435 4.762017 6.912756 6.146312 7.108157 4.428388 5.175843 5.979530 2.233653 5.294070 5.178943 3.627047 3.119715 5.512139 0.000000 2.839122 4.622272 2.744752 5.058113 2.727181 4.432576 5.104394 4.943181 4.008033 5.480590 5.216446 5.482551 2.454542 4.056848 2.186413 1.093676 3.444522 2.167140 3.910694 3.436963 4.458009 5.906299 4.313643 6.566084 5.413722 6.121302 6.565335 5.078045 3.021636 5.930127 0.000000 4.968975 2.480170 4.903128 3.706495 2.720565 4.287595 3.964915 3.412944 5.218706 4.468464 6.128234 5.662739 4.167214 2.662598 2.185951 3.441783 1.093079 3.913249 2.168546 3.440475 2.439789 4.163313 5.971232 5.081244 6.957464 6.694517 6.587079 5.685182 5.849821 4.156733 4.355591 0.000000 5.256453 6.085938 5.008108 7.044992 4.654710 6.118964 6.851476 6.182775 5.989502 7.518054 7.402640 7.764981 4.846345 5.857739 3.439998 2.167528 3.916411 1.095768 3.432284 2.179266 5.431600 6.937436 6.058311 8.551355 7.685331 8.167796 8.867346 7.474700 5.300978 7.856453 2.479254 5.008816 0.000000 6.648858 4.673132 6.447161 6.149611 4.650564 6.018313 6.055423 5.050595 6.859682 6.819118 8.072192 7.894760 5.899224 4.995869 3.438534 3.912907 2.164315 3.431633 1.095674 2.180737 3.954750 5.538061 7.331935 7.476809 8.840639 8.608065 8.885409 7.899687 7.290190 6.623966 5.006154 2.480883 4.344804 0.000000 6.787246 6.132262 6.513042 7.496107 5.390024 6.786627 7.254903 6.248394 7.191835 8.076133 8.616345 8.771937 6.181074 6.238323 3.942192 3.447077 3.447913 2.182784 2.184379 1.095034 5.254262 6.803701 7.389052 8.946901 9.164247 9.247509 9.856398 8.642768 7.102594 8.158778 4.340265 4.343322 2.518951 2.519958 0.000000 C15H15N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:20,18,19,16,17,11,12,8,15,6,7,9,10,13,14,3,4,5,1,2/E:(2,3)(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.3,15.3,19.1,20.1/rA:35O1O1NNNC3C3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s3s6;s4s7;s9;s10s11;s1s3s5;s2s4s5;s5;s15;s15;s16;s17;s18s19;s8;s8;s9;s10;s11;s11;s12;s12;s3;s4;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6121495 0.2962021 0.2818224 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= 11325 NPrTT= 58435 LenC2= 10483 LenP2D= 34939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.05D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -893.614356623290 -893.263963878136 0.350392745154 -893.844786061076 -0.580822182939 -893.902265726615 -0.057479665539 -894.015226020699 -0.112960294085 -894.026020437697 -0.010794416998 -894.028124317559 -0.002103879862 -894.028448455961 -0.000324138402 -894.028501194079 -0.000052738118 -894.028504095458 -0.000002901378 -894.028518602849 -0.000014507392 -894.028518927473 -0.000000324624 -894.028519052591 -0.000000125117 -894.028519598569 -0.000000545978 -894.028519629961 -0.000000031392 -894.028519633054 -0.000000003093 -894.028519633307 -0.000000000254 -894.028519633355 -0.000000000048 -894.028519633373 -0.000000000018 -894.028519633 19 8.897146310432e+02 -5.283362902605e+03 1.899569877730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036370. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.57D+02 8.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.52D+02 2.41D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 7.26D-01 6.31D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.95D-04 1.48D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.21D-08 2.22D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.90D-12 1.99D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.49D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 516 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.325 2.903 169.901 -13.822 5.924 142.360 372.368 8.618 369.830 -33.407 7.043 277.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3504.300S 2018-04-22T02:01:53.000+02:00 -18.75906 -18.73913 -14.04525 -14.04512 -14.03483 -10.04764 -10.03429 -9.98143 -9.98018 -9.95316 -9.93411 -9.92709 -9.92559 -9.92450 -9.91866 -9.90409 -9.90319 -9.90311 -9.90139 -9.89938 -0.98739 -0.96277 -0.87670 -0.85857 -0.85151 -0.81320 -0.76751 -0.73548 -0.69671 -0.67492 -0.67436 -0.63361 -0.60773 -0.58160 -0.56089 -0.55150 -0.54474 -0.51253 -0.50120 -0.48617 -0.47860 -0.46417 -0.44406 -0.43532 -0.42377 -0.41444 -0.39916 -0.39747 -0.39281 -0.38998 -0.38373 -0.37908 -0.36817 -0.36173 -0.35144 -0.34985 -0.33525 -0.32987 -0.32379 -0.31664 -0.30206 -0.28354 -0.27628 -0.27275 -0.24754 -0.23833 -0.23021 -0.21988 -0.21740 -0.21212 -0.18876 -0.06856 -0.05739 -0.04443 -0.03284 -0.00690 0.03912 0.04301 0.05075 0.05838 0.08168 0.09138 0.09444 0.09747 0.10098 0.11187 0.11764 0.12825 0.13581 0.13658 0.14191 0.14315 0.15266 0.15764 0.16050 0.16944 0.17051 0.18158 0.18427 0.18883 0.19924 0.20967 0.21656 0.21956 0.22258 0.23583 0.23853 0.24310 0.26057 0.26292 0.27244 0.27798 0.28418 0.29711 0.30290 0.30465 0.31331 0.32130 0.32967 0.33305 0.34121 0.34349 0.35779 0.36084 0.36711 0.36959 0.37797 0.38048 0.38736 0.39730 0.40206 0.40711 0.41845 0.41911 0.42323 0.43334 0.43808 0.43940 0.45215 0.46710 0.47183 0.48522 0.49130 0.49635 0.50239 0.50856 0.51168 0.51914 0.53238 0.54197 0.55663 0.58646 0.59513 0.60698 0.61300 0.61805 0.63252 0.63376 0.65004 0.66038 0.67583 0.68157 0.70456 0.71872 0.72189 0.76279 0.78093 0.81089 0.82481 0.85473 0.86307 0.87813 0.88202 0.89061 0.91294 0.91965 0.93179 0.93923 0.95253 0.96231 0.97076 0.99258 1.00036 1.01214 1.01735 1.03659 1.05193 1.06228 1.08759 1.09705 1.10429 1.13423 1.13536 1.15075 1.18133 1.19065 1.20082 1.22368 1.24940 1.31099 1.31827 1.35267 1.35918 1.43085 1.49436 1.51488 1.52502 1.58877 1.70517 1.75757 22.30925 22.37391 22.43530 22.47410 22.55729 22.56103 22.56842 22.58259 22.59218 22.61991 22.64137 22.64782 22.69223 22.71472 22.77866 31.46530 31.49665 31.55871 41.55553 41.56702 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 O O N N N 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 -0.182481 -0.229036 -0.298243 -0.376904 -0.324058 0.207698 0.144382 -0.587151 -0.233949 -0.220501 -0.465578 -0.435576 0.001658 0.162243 0.497548 -0.332821 -0.346046 -0.231367 -0.246494 -0.252744 0.259426 0.233584 0.238198 0.229918 0.223987 0.228747 0.229630 0.261911 0.318334 0.325218 0.249117 0.273302 0.223456 0.226101 0.228492 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 O O N N N C C C C C C C C C C C C C C C -0.182481 -0.229036 0.020090 -0.051686 -0.324058 0.207698 0.144382 -0.094140 0.004248 0.009417 -0.012845 0.055965 0.001658 0.162243 0.497548 -0.083703 -0.072743 -0.007911 -0.020394 -0.024252 0.00000 1.74193523e+00 -9.53882857e-01 1.52943732e+00 2.19324993e+02 2.90330691e+00 1.69901068e+02 -1.38224836e+01 5.92414756e+00 1.42360174e+02 -12.3910 -9.0971 -4.3635 -0.0002 0.0004 0.0007 35.9579 61.7767 65.4736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8982 61.6899 65.3739 87.1070 127.0971 152.9435 160.9127 177.9250 181.0310 210.1647 273.5974 301.9146 332.3514 350.9682 368.6237 394.9130 405.6885 435.1753 474.3113 486.0596 497.3902 526.9137 534.1681 561.0919 600.3096 615.3656 621.2678 664.6967 687.4121 695.9857 713.3525 733.5363 742.2179 751.0644 762.7368 807.1905 824.7906 848.0763 857.6279 895.4525 939.2046 949.1632 959.9888 965.2004 982.6641 987.5688 991.1171 1010.8880 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