Gaussian 09 GINC-KIMIK2019 CBGUSER 000211543 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:16,17,10,9,18,14,15,6,7,12,13,5,11,8,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,18.1/rA:39O1NNNCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s3s6;s1s4s5;s2;s3;s4;s11;s11;s12;s13;s12;s13;s14s15;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15820.inp" -scrdir="/scratch/" chk=000211543.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211543 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 16 14 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 8 3 5 9 7 10 8 11 30 6 8 19 7 20 21 22 23 24 25 26 27 28 29 12 13 14 16 15 17 18 31 18 32 33 34 35 36 37 38 39 1.2191 1.4388 1.5138 1.4979 1.5118 1.4983 1.3989 1.4442 1.0256 1.5437 1.5454 1.1153 1.5402 1.1009 1.1104 1.1047 1.1095 1.0998 1.1049 1.0995 1.1009 1.1011 1.1027 1.4136 1.4162 1.4045 1.4908 1.4002 1.4949 1.394 1.0885 1.397 1.0878 1.1091 1.0956 1.098 1.0984 1.1009 1.0993 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 5 2 2 7 8 8 11 2 2 2 6 6 8 5 5 5 7 7 20 3 3 3 6 6 22 1 1 4 2 2 2 24 24 25 3 3 3 27 27 28 4 4 12 11 11 14 11 11 15 12 12 18 13 13 18 12 12 12 33 33 34 13 13 13 36 36 37 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 9 9 7 10 10 11 30 30 6 8 19 8 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 16 16 15 17 17 18 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 108.4501 108.5214 111.4393 107.865 108.3501 111.415 123.2295 118.2537 114.7316 106.8289 108.3787 111.9268 110.9214 111.2121 107.5711 104.9663 111.3762 111.0364 111.8079 111.627 106.143 107.3278 112.138 106.6643 112.1621 111.4942 106.9655 123.2657 121.9305 114.5804 114.7801 108.4667 108.6368 107.3963 109.3397 108.0224 108.0706 114.8376 108.9126 108.944 107.6073 108.2449 120.4562 118.8915 120.6068 118.7368 121.6433 119.6192 119.1336 121.1981 119.6671 120.7697 119.469 119.7612 120.4345 119.8406 119.7234 109.8589 113.0624 111.8773 107.3357 106.7575 107.6511 112.2488 111.8962 111.3481 106.6391 106.8701 107.5285 120.3145 119.8982 119.7873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 9 9 3 3 3 9 9 9 3 3 3 5 5 5 2 2 2 10 10 10 2 2 2 7 7 7 11 11 30 30 8 8 30 30 2 2 2 8 8 8 19 19 19 2 2 6 6 19 19 5 5 5 20 20 20 21 21 21 4 4 13 13 4 4 12 12 11 11 16 16 11 11 11 14 14 14 11 11 17 17 11 11 11 15 15 15 12 12 31 31 13 13 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 10 7 10 6 8 19 6 8 19 24 25 26 24 25 26 6 22 23 6 22 23 27 28 29 27 28 29 1 5 1 5 12 13 12 13 7 20 21 7 20 21 7 20 21 1 4 1 4 1 4 3 22 23 3 22 23 3 22 23 14 16 14 16 15 17 15 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 39 15 39 14 39 14 39 22.3677 -98.368 -98.8396 140.4246 -17.8653 101.7127 -139.8196 101.5263 -138.8957 -20.4281 64.3572 -55.7316 -172.9164 -54.9921 -175.0808 67.7344 -18.1496 -141.7599 101.4573 100.6478 -22.9626 -139.7453 -173.908 64.2677 -57.2839 67.585 -54.2394 -175.791 10.1852 -175.1593 167.0911 -18.2535 -64.4606 117.9766 137.898 -39.6648 6.2385 -114.9316 127.006 -111.6845 127.1454 9.083 128.6418 7.4717 -110.5907 -134.9967 50.2686 -18.0204 167.2449 103.8079 -70.9268 6.7862 130.3818 -109.6827 127.6724 -108.732 11.2034 -113.5908 10.0048 129.9402 -177.5117 2.7935 0.009 -179.6858 177.0053 -2.5872 -0.5536 179.8538 0.3753 -179.5549 -179.9236 0.1462 69.0588 -171.0663 -49.3246 -110.6333 9.2415 130.9833 0.7244 -179.7244 -179.6767 -0.1256 -165.4707 -45.6129 74.7582 14.9389 134.7967 -104.8322 -0.2099 179.8862 179.7201 -0.1838 -0.3509 179.553 -179.9026 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 57057 LenC2= 10371 LenP2D= 33654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.47D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00395 0.00411 0.00481 0.00612 0.00848 0.00879 0.01031 0.01503 0.01596 0.01688 0.01835 0.02007 0.02091 0.02108 0.02125 0.02149 0.02165 0.02427 0.02683 0.03693 0.04086 0.04721 0.04936 0.05110 0.05282 0.05865 0.05967 0.06539 0.06771 0.06921 0.06959 0.07162 0.07203 0.07265 0.07362 0.07422 0.07554 0.07909 0.08290 0.09592 0.12728 0.14081 0.15125 0.15655 0.15888 0.15973 0.15983 0.15995 0.15999 0.16001 0.16004 0.16022 0.16051 0.16072 0.16087 0.16096 0.16229 0.16450 0.16890 0.18848 0.20184 0.22053 0.22139 0.23485 0.24858 0.24902 0.25168 0.25659 0.26637 0.26786 0.27829 0.28350 0.30710 0.31442 0.31904 0.32141 0.32568 0.32674 0.32766 0.33084 0.33147 0.33186 0.33387 0.33464 0.33517 0.33557 0.33588 0.33698 0.33743 0.33755 0.33845 0.33900 0.34128 0.34620 0.34781 0.34969 0.35017 0.35100 0.36969 0.39220 0.40688 0.43027 0.43369 0.44227 0.45224 0.46104 0.46946 0.48801 0.54494 0.85294 RFO step: Lambda=-1.51968701D-07. 1 2 3 0.00146986 0.00000213 0.00000000 0.00000115 0.00000076 0.00000076 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 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.39587 2.81375 2.86482 2.80745 2.83607 2.81028 2.61291 2.71019 1.96191 2.93858 2.92059 2.09850 2.92720 2.07998 2.08642 2.08389 2.08994 2.10110 2.08079 2.08887 2.08699 2.10596 2.08245 2.69578 2.69924 2.67970 2.86204 2.67162 2.86978 2.66477 2.07176 2.66830 2.07177 2.08831 2.08498 2.09129 2.08430 2.09070 2.09453 2.07044 1.90035 1.92205 1.97412 1.83223 1.91855 1.97740 2.23194 1.93546 2.10870 1.83836 1.97385 1.92364 1.96163 1.90182 1.86442 1.77116 1.94867 1.93384 1.98470 1.94116 1.88378 1.83082 1.92181 1.90217 1.98453 1.93101 1.89191 2.20843 2.10639 1.96825 1.96981 1.90343 1.89566 1.89419 1.90038 1.89932 1.89044 1.99738 1.89403 1.89955 1.88963 1.89028 2.11349 2.05265 2.11629 2.05926 2.12964 2.09390 2.07362 2.10712 2.10238 2.12003 2.07078 2.09226 2.10748 2.07983 2.09580 1.93215 1.93419 1.94090 1.90477 1.85923 1.89046 1.93402 1.94308 1.95739 1.88766 1.87282 1.86532 2.08914 2.09694 2.09706 0.28784 -1.84446 -1.88596 2.26493 0.13005 2.27881 -1.91882 2.27286 -1.86156 0.22398 1.06265 -1.04396 -3.11148 -1.06806 3.10852 1.04099 -0.59636 -2.73813 1.47196 1.49722 -0.64455 -2.71764 -3.06070 1.10014 -1.01293 1.17886 -0.94348 -3.05655 0.02676 -3.09885 3.03995 -0.08566 -0.95816 2.22455 2.32319 -0.77728 -0.47684 -2.59703 1.58579 -2.63339 1.52961 -0.57076 1.58676 -0.53343 -2.63380 3.10669 -0.04983 -1.09756 2.02909 0.98741 -2.16912 0.66202 2.76268 -1.38672 2.75690 -1.42563 0.70816 -1.39534 0.70532 2.83911 -3.13435 -0.02270 -0.03538 3.07627 3.12324 -0.03057 0.02284 -3.13098 0.02107 -3.13667 -3.09122 0.03423 1.27020 -2.89692 -0.79308 -1.90192 0.21414 2.31799 0.00481 3.13380 -3.12460 0.00439 -3.03472 -0.93307 1.15604 0.09445 2.19610 -1.99797 0.00559 3.13714 -3.11966 0.01190 -0.01888 3.13276 3.13544 0.00388 -0.00006 0.00010 0.00001 0.00000 0.00001 0.00002 0.00005 -0.00005 0.00000 -0.00001 0.00008 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00003 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 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0.00017 0.00028 0.00002 0.00003 0.00005 0.00006 -0.00012 -0.00013 -0.00016 -0.00017 -0.00007 0.00052 -0.00029 -0.00003 0.00008 0.00009 0.00009 -0.00020 0.00000 -0.00006 0.00020 0.00007 -0.00011 -0.00007 0.00008 -0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00002 0.00013 0.00005 -0.00001 -0.00006 0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00005 0.00000 0.00002 0.00002 -0.00002 0.00012 -0.00006 0.00010 -0.00013 -0.00024 -0.00013 0.00046 -0.00012 -0.00039 -0.00017 0.00036 0.00022 -0.00035 0.00012 -0.00017 -0.00008 0.00004 -0.00021 0.00016 -0.00020 0.00026 0.00005 -0.00003 -0.00023 0.00030 -0.00022 0.00009 -0.00008 -0.00020 0.00028 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00005 0.00005 -0.00007 0.00013 -0.00005 -0.00001 0.00023 -0.00012 -0.00011 0.00000 0.00012 -0.00014 0.00006 0.00001 -0.00007 0.00009 -0.00009 0.00000 0.00004 -0.00001 -0.00002 0.00027 -0.00004 -0.00017 0.00014 -0.00013 -0.00006 0.00000 0.00014 0.00002 -0.00012 -0.00010 0.00006 -0.00009 0.00002 0.00006 -0.00152 -0.00115 -0.00168 -0.00131 0.00178 0.00145 0.00162 0.00185 0.00152 0.00169 -0.00001 -0.00006 -0.00006 -0.00019 -0.00024 -0.00024 0.00064 0.00026 0.00031 0.00019 -0.00019 -0.00014 -0.00049 -0.00065 -0.00062 -0.00009 -0.00025 -0.00021 0.00056 0.00078 0.00002 0.00024 0.00140 0.00153 0.00196 0.00209 -0.00136 -0.00151 -0.00173 -0.00148 -0.00164 -0.00185 -0.00113 -0.00129 -0.00151 -0.00188 -0.00209 -0.00209 -0.00230 -0.00226 -0.00246 0.00053 0.00070 0.00087 0.00060 0.00077 0.00095 0.00091 0.00107 0.00125 -0.00025 -0.00091 -0.00039 -0.00105 0.00015 0.00016 0.00027 0.00029 0.00022 0.00009 0.00086 0.00073 -0.00087 -0.00055 -0.00077 -0.00154 -0.00122 -0.00144 0.00004 0.00003 0.00002 0.00001 0.00056 0.00050 0.00068 0.00058 0.00052 0.00070 0.00008 0.00007 0.00021 0.00020 -0.00021 -0.00019 -0.00020 -0.00019 2.39579 2.81427 2.86453 2.80743 2.83615 2.81037 2.61300 2.71000 1.96191 2.93851 2.92079 2.09857 2.92708 2.07991 2.08650 2.08384 2.08999 2.10109 2.08078 2.08888 2.08700 2.10591 2.08248 2.69581 2.69937 2.67975 2.86203 2.67156 2.86980 2.66473 2.07176 2.66833 2.07175 2.08831 2.08495 2.09133 2.08430 2.09072 2.09455 2.07043 1.90047 1.92199 1.97422 1.83210 1.91831 1.97727 2.23239 1.93534 2.10831 1.83819 1.97421 1.92386 1.96129 1.90194 1.86425 1.77107 1.94871 1.93364 1.98486 1.94096 1.88404 1.83087 1.92178 1.90195 1.98484 1.93079 1.89200 2.20835 2.10619 1.96852 1.96980 1.90345 1.89562 1.89422 1.90038 1.89933 1.89039 1.99744 1.89396 1.89968 1.88958 1.89027 2.11372 2.05253 2.11618 2.05926 2.12976 2.09376 2.07368 2.10713 2.10231 2.12012 2.07070 2.09226 2.10752 2.07981 2.09578 1.93242 1.93415 1.94073 1.90491 1.85910 1.89039 1.93401 1.94322 1.95741 1.88753 1.87272 1.86537 2.08905 2.09696 2.09713 0.28632 -1.84561 -1.88764 2.26362 0.13183 2.28026 -1.91720 2.27471 -1.86004 0.22568 1.06263 -1.04402 -3.11155 -1.06825 3.10828 1.04075 -0.59572 -2.73787 1.47227 1.49741 -0.64474 -2.71778 -3.06119 1.09949 -1.01355 1.17877 -0.94373 -3.05677 0.02732 -3.09807 3.03996 -0.08542 -0.95676 2.22608 2.32515 -0.77519 -0.47820 -2.59855 1.58406 -2.63487 1.52797 -0.57261 1.58562 -0.53472 -2.63530 3.10482 -0.05192 -1.09966 2.02679 0.98516 -2.17158 0.66255 2.76338 -1.38584 2.75750 -1.42486 0.70910 -1.39443 0.70640 2.84036 -3.13460 -0.02361 -0.03577 3.07522 3.12339 -0.03041 0.02311 -3.13069 0.02129 -3.13659 -3.09036 0.03495 1.26933 -2.89747 -0.79385 -1.90346 0.21293 2.31655 0.00484 3.13383 -3.12458 0.00440 -3.03416 -0.93258 1.15672 0.09503 2.19661 -1.99727 0.00566 3.13721 -3.11945 0.01209 -0.01908 3.13256 3.13523 0.00369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.007125 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.892469e-07 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 8 3 5 9 7 10 8 11 30 6 8 19 7 20 21 22 23 24 25 26 27 28 29 12 13 14 16 15 17 18 31 18 32 33 34 35 36 37 38 39 1.2678 1.489 1.516 1.4856 1.5008 1.4871 1.3827 1.4342 1.0382 1.555 1.5455 1.1105 1.549 1.1007 1.1041 1.1027 1.1059 1.1119 1.1011 1.1054 1.1044 1.1144 1.102 1.4265 1.4284 1.418 1.5145 1.4138 1.5186 1.4101 1.0963 1.412 1.0963 1.1051 1.1033 1.1067 1.103 1.1063 1.1084 1.0956 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 3 3 5 2 2 7 8 8 11 2 2 2 6 6 8 5 5 5 7 7 20 3 3 3 6 6 22 1 1 4 2 2 2 24 24 25 3 3 3 27 27 28 4 4 12 11 11 14 11 11 15 12 12 18 13 13 18 12 12 12 33 33 34 13 13 13 36 36 37 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 9 9 7 10 10 11 30 30 6 8 19 8 19 19 7 20 21 20 21 21 6 22 23 22 23 23 4 5 5 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 16 16 15 17 17 18 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 108.8822 110.1255 113.109 104.9789 109.9246 113.2967 127.8807 110.8936 120.8199 105.3303 113.0932 110.2164 112.3934 108.9661 106.8237 101.4799 111.6508 110.801 113.7152 111.2203 107.9324 104.8982 110.1116 108.9863 113.7054 110.6385 108.3982 126.5339 120.6875 112.7723 112.8621 109.0584 108.6135 108.5291 108.884 108.823 108.3144 114.4416 108.52 108.8362 108.2677 108.3051 121.0942 117.6083 121.2545 117.9871 122.0192 119.9715 118.8097 120.7292 120.4574 121.4686 118.6471 119.8778 120.75 119.1653 120.0808 110.704 110.8209 111.2057 109.1355 106.5261 108.3151 110.811 111.3303 112.1503 108.1547 107.3046 106.8748 119.6991 120.1455 120.1529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 9 9 3 3 3 9 9 9 3 3 3 5 5 5 2 2 2 10 10 10 2 2 2 7 7 7 11 11 30 30 8 8 30 30 2 2 2 8 8 8 19 19 19 2 2 6 6 19 19 5 5 5 20 20 20 21 21 21 4 4 13 13 4 4 12 12 11 11 16 16 11 11 11 14 14 14 11 11 17 17 11 11 11 15 15 15 12 12 31 31 13 13 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 3 3 3 3 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 7 10 7 10 6 8 19 6 8 19 24 25 26 24 25 26 6 22 23 6 22 23 27 28 29 27 28 29 1 5 1 5 12 13 12 13 7 20 21 7 20 21 7 20 21 1 4 1 4 1 4 3 22 23 3 22 23 3 22 23 14 16 14 16 15 17 15 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 39 15 39 14 39 14 16.4918 -105.6796 -108.0576 129.771 7.4514 130.5664 -109.9406 130.2253 -106.6597 12.8333 60.8853 -59.8146 -178.2749 -61.1954 178.1048 59.6445 -34.1688 -156.8833 84.3372 85.7845 -36.93 -155.7095 -175.3651 63.0336 -58.0364 67.5437 -54.0576 -175.1276 1.5333 -177.5509 174.176 -4.9082 -54.8988 127.4572 133.109 -44.535 -27.3212 -148.799 90.8591 -150.8821 87.6401 -32.7019 90.9144 -30.5634 -150.9054 178.0005 -2.8552 -62.8858 116.2585 56.5745 -124.2812 37.9309 158.2897 -79.4531 157.9585 -81.6827 40.5745 -79.9468 40.412 162.6692 -179.5848 -1.3006 -2.027 176.2572 178.9486 -1.7517 1.3085 -179.3917 1.2071 -179.7182 -177.1136 1.9611 72.7771 -165.9815 -45.4402 -108.9719 12.2695 132.8109 0.2755 179.5532 -179.0262 0.2515 -173.8764 -53.4611 66.2364 5.4118 125.8271 -114.4754 0.3202 179.745 -178.7433 0.6815 -1.0816 179.4936 179.6473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.300435 0.000000 4.678190 2.780494 2.196589 3.557320 3.280478 2.936515 2.783590 3.718510 4.145464 1.114427 4.507288 5.869849 4.420491 6.893647 5.737882 6.503826 3.339856 6.849171 4.336667 3.978705 2.455177 2.818139 3.844400 4.751455 4.304433 4.804324 1.804537 0.000000 5.626950 2.645720 2.113538 3.951070 3.846685 4.019955 3.430826 4.441400 3.515071 1.101987 4.896753 6.233677 4.790933 7.250320 6.077634 6.832366 3.705042 7.195862 4.742050 5.109220 3.929747 3.660544 4.218162 4.258593 3.218300 4.241371 1.788019 1.796594 0.000000 3.198907 2.023843 3.130856 1.038197 2.396923 3.472867 3.994338 2.003393 2.932495 3.187652 2.158797 3.328818 2.773929 4.522458 4.138918 3.818607 2.737260 4.854083 3.219366 4.381693 3.441361 4.758068 4.676312 3.903423 3.332484 2.853223 4.291174 2.981640 3.014637 0.000000 5.088637 7.221256 8.492107 4.653079 6.757134 7.822801 8.974924 5.294744 7.677460 8.487170 3.429970 2.168728 3.929883 1.096327 3.434074 2.723084 5.448499 2.175011 7.055964 8.212271 7.574150 9.736200 9.556885 8.496314 8.189235 6.909015 9.552131 7.916705 8.264879 5.448278 0.000000 6.126527 6.829465 7.530297 4.616696 6.913508 7.523752 8.290024 5.752337 7.732478 6.768193 3.439432 3.946351 2.170561 3.435228 1.096331 5.459471 2.740493 2.178875 7.766658 8.294411 6.863777 8.674026 9.214399 8.760894 7.868670 7.463661 7.596959 6.054490 6.364709 4.876013 4.341607 0.000000 2.296046 5.109262 6.421529 3.120401 4.169323 5.242215 6.522086 2.859960 5.535165 6.898180 2.979115 2.167587 4.316467 3.199101 4.894963 1.105085 5.453445 4.452024 4.147209 5.364386 5.307947 7.397802 6.882950 6.048718 6.384733 4.823155 7.946348 6.441545 7.012359 4.066230 3.364199 5.975134 0.000000 4.009217 6.144323 7.561978 4.038553 5.530055 6.785615 7.919536 4.269205 6.311943 7.964498 3.469695 2.167725 4.642881 2.633538 4.847708 1.103324 6.001658 4.034841 5.490854 7.027112 6.858846 8.838492 8.264921 6.937575 6.988604 5.406675 9.058092 7.585895 7.852366 4.846246 2.362527 5.921018 1.799414 0.000000 3.161816 4.470363 5.930974 2.790697 4.004369 5.415010 6.375778 2.997239 4.526883 6.471356 2.812731 2.175090 4.175619 3.343256 4.862224 1.106661 5.237576 4.539609 3.937064 5.767984 5.650167 7.353493 6.662694 5.163292 5.222793 3.618009 7.561497 6.254138 6.359100 3.424451 3.612117 5.935957 1.772471 1.791482 0.000000 5.703228 5.428556 5.748332 3.956136 5.761644 6.088665 6.560687 5.020719 6.520308 4.719690 3.472661 4.657140 2.170934 4.853436 2.635945 6.022893 1.102964 4.044612 6.783679 7.002878 5.364312 6.770351 7.567045 7.511167 6.548024 6.581552 5.409897 4.002482 4.346736 3.827080 5.929220 2.366794 6.367613 6.812546 6.211629 0.000000 4.245943 4.039604 4.322671 2.778874 4.159186 4.331349 4.920133 3.535910 5.329106 3.461540 2.844347 4.210179 2.180023 4.862472 3.312833 5.312652 1.106349 4.517598 5.224548 5.225111 3.578219 5.160982 5.941395 6.203374 5.564051 5.498293 4.254723 2.567684 3.435776 2.697046 5.939817 3.564484 5.414259 6.277088 5.424538 1.789125 0.000000 5.087464 3.930035 4.363624 2.935022 4.571511 5.147442 5.417294 4.104198 4.865893 3.512101 2.941979 4.277167 2.191800 4.883244 3.258049 5.388463 1.108378 4.490301 5.543551 6.160260 4.692836 5.798945 6.319924 5.898006 4.803673 4.958983 4.368145 3.107699 2.934983 2.427510 5.958164 3.460778 5.807390 6.268265 5.268742 1.781095 1.778883 0.000000 6.345270 7.934630 8.956160 5.353419 7.733966 8.583077 9.596936 6.317979 8.621499 8.526967 3.919921 3.456250 3.447612 2.177309 2.179069 4.716123 4.723705 1.095631 8.334435 9.161829 8.072535 10.165481 10.382936 9.589781 8.924653 8.058379 9.487483 7.844432 8.178961 5.933118 2.506525 2.511855 5.322796 4.711877 5.460924 4.726819 5.430384 5.380603 0.000000 0.7644289 0.2570336 0.2230642 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 57057 LenC2= 10361 LenP2D= 33532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.79D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.109712371624 -784.116628406414 -0.006916034790 -784.346758268383 -0.230129861969 -784.340642631976 0.006115636406 -784.468565836664 -0.127923204688 -784.484865429364 -0.016299592700 -784.485364992156 -0.000499562792 -784.485460345899 -0.000095353743 -784.485470744553 -0.000010398654 -784.485526182684 -0.000055438131 -784.485526302551 -0.000000119867 -784.485526574945 -0.000000272394 -784.485526653180 -0.000000078236 -784.485526680717 -0.000000027537 -784.485526681911 -0.000000001194 -784.485526682004 -0.000000000092 -784.485526681989 0.000000000015 -784.485526682 17 7.811374881184e+02 -4.584262585345e+03 1.639732269990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.11409316e-01 3.77417215e-01 -7.10327269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 7 7 7 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 1 1 -0.017377889 -0.038828715 0.052688032 0.003441039 -0.005992327 -0.034274367 -0.005126794 0.006198563 0.030183921 -0.003695351 0.006285515 0.005482457 -0.006219505 0.002338009 0.002657805 -0.000596283 -0.011939901 0.004379857 0.017846180 0.002996672 -0.006143262 0.008689575 0.030696622 -0.051172845 -0.004935798 0.011362427 0.001323085 0.008364520 0.007752742 -0.002730434 0.003212920 -0.002877571 -0.004062380 -0.000567204 -0.004013844 -0.000181010 0.001755880 0.001373115 -0.000593038 -0.002380752 -0.003787514 0.001081841 -0.002811912 0.003197645 0.001652933 0.006999651 -0.013036075 0.001257585 0.009567841 0.006428024 0.002407054 -0.011576049 0.003619053 0.004204257 0.000799597 0.006997526 0.003447512 0.001816259 0.000297244 -0.001926709 -0.001433694 0.003866331 -0.004741711 -0.002027597 0.004208979 -0.000705142 -0.001739470 -0.002873384 0.001615799 0.004881996 -0.006834475 0.000208747 -0.001529967 -0.001696054 0.001274880 -0.002030575 -0.001731336 -0.003376424 0.001329166 -0.000092313 0.002345200 -0.004492598 -0.005762027 0.002407320 0.001046076 -0.000785865 -0.001407018 0.007798917 -0.003338179 0.002638231 -0.002710169 -0.004209266 -0.000470969 -0.000141906 0.005351875 0.001723620 -0.000837843 0.000642395 -0.002295845 -0.006186103 -0.000311663 -0.000323635 0.003554332 0.000201774 -0.004590698 -0.003593422 0.001964344 0.001021659 0.002458825 -0.001367103 -0.000988683 0.002980614 0.002753704 -0.005477808 -0.004532511 0.000945054 0.001460183 0.052688032 0.010385459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -784.502084036685 -784.502110861096 -0.000026824411 -784.502110376033 0.000000485063 -784.502111070220 -0.000000694187 -784.502111121422 -0.000000051202 -784.502111132021 -0.000000010598 -784.502111133376 -0.000000001355 -784.502111133450 -0.000000000075 -784.502111133444 0.000000000007 -784.502111133 9 7.805204232402e+02 -4.557599502910e+03 1.626635968400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13251 0.85919 0.97163 0.86059 1.27268 1.07399 1.03444 0.40299 0.27623 0.36321 1.15959 0.83064 0.83999 0.81675 1.02389 1.01213 0.90371 0.31020 0.22168 0.08447 1.15966 0.83057 0.85801 0.75932 0.95109 0.93273 1.03961 0.19624 0.08414 0.22669 1.15915 0.83108 0.82039 0.76103 0.97968 1.01547 1.12353 0.15427 0.17520 0.45328 1.17439 0.81396 0.73145 0.61511 0.88476 0.82162 0.88482 0.09332 0.03174 0.11520 1.17430 0.81421 0.72789 0.62505 0.85418 0.92529 0.88361 0.10199 0.25722 0.12531 1.17436 0.81416 0.73545 0.63172 0.89564 0.83174 0.89866 0.11789 0.11958 0.22467 1.17455 0.81401 0.78963 0.26926 0.89493 0.83119 0.75252 0.09115 0.09574 0.15084 1.17432 0.81426 0.73920 0.68103 0.93890 0.95374 0.77591 0.20423 0.24487 0.08090 1.17432 0.81428 0.73854 0.68015 0.93453 0.84462 0.89112 0.20601 0.13390 0.19024 1.17434 0.81387 0.75362 0.40238 0.80865 0.91280 0.85635 -0.04128 0.01718 0.13232 1.17442 0.81389 0.75921 0.38601 0.91329 0.86182 0.79685 -0.13668 -0.01664 0.09143 1.17439 0.81394 0.75567 0.38531 0.91468 0.86814 0.79793 -0.09506 -0.07668 0.11231 1.17439 0.81406 0.75245 0.54701 0.91776 0.88239 0.81295 0.11162 0.17725 0.22793 1.17439 0.81407 0.75135 0.54959 0.90935 0.89039 0.81609 0.06378 0.21302 0.24664 1.17418 0.81427 0.72144 0.73985 0.93440 0.89488 0.90864 0.23255 0.19623 0.20831 1.17419 0.81428 0.72097 0.74056 0.91021 0.90611 0.91340 0.21030 0.21490 0.22166 1.17441 0.81414 0.75491 0.51932 0.93444 0.87253 0.80040 0.13280 0.05264 0.17936 0.51195 0.24267 0.51154 0.23216 0.51347 0.25070 0.51432 0.25359 0.51652 0.24848 0.51099 0.27733 0.51257 0.24404 0.51151 0.26644 0.51214 0.26461 0.51250 0.28603 0.51281 0.25230 0.47179 0.16654 0.51661 0.25207 0.51690 0.25201 0.50081 0.20875 0.51270 0.27028 0.50847 0.27880 0.51159 0.25638 0.50758 0.25992 0.50912 0.26790 0.51630 0.25971 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 O N N N 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 H H -0.247458 -0.203053 -0.038068 -0.473070 -0.166373 -0.489034 -0.443866 0.136172 -0.607361 -0.607713 0.169769 0.356387 0.349360 -0.417797 -0.428680 -0.824752 -0.826588 -0.234950 0.245374 0.256301 0.235830 0.232084 0.235000 0.211680 0.243399 0.222043 0.223244 0.201473 0.234884 0.361667 0.231321 0.231096 0.290441 0.217019 0.212730 0.232026 0.232495 0.222980 0.223989 0.00000 9.51013724e-01 9.37784360e-01 -2.88270534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4172 2.3836 -0.7327 3.4730 -99.1720 -111.7364 -106.5951 -3.9962 3.1437 8.2278 6.6625 -5.9019 -0.7606 -3.9962 3.1437 8.2278 -44.3745 41.5692 13.0767 -5.8817 -18.1057 26.4478 7.2276 6.1332 3.7268 -6.6968 -4669.9877 -1355.6989 -764.1592 -21.3637 172.4284 40.9642 -130.1365 87.5851 -163.3591 -989.4045 -948.8002 -340.4901 23.4309 23.7795 10.1282 0 -784.5021111 6.196E-9 3.092E-5 4.9534291,-4.3879108,-0.5655183,-2.9710514,2.3372703,6.1171883 C01 [X(C14H21N3O1)] 0.9510137 0.9377844 -0.2882705 @ 0.000000826 0.000047054 -0.000049934 -0.000075380 -0.000055523 -0.000032621 0.000117539 0.000050685 -0.000025613 -0.000130016 -0.000032462 0.000001010 0.000041935 0.000003462 -0.000012180 0.000035597 -0.000045759 -0.000055823 -0.000036526 -0.000002395 0.000120981 0.000010883 -0.000055440 0.000084161 0.000017722 0.000002794 0.000002244 -0.000014155 -0.000003580 0.000040680 0.000083290 -0.000014154 -0.000038903 0.000015706 -0.000007104 0.000016728 -0.000038209 0.000044128 0.000000593 -0.000010897 0.000031855 0.000005226 0.000039277 0.000002021 -0.000001064 -0.000036006 -0.000007516 0.000019854 -0.000009199 -0.000018486 -0.000009317 -0.000028288 -0.000003079 -0.000012677 -0.000009704 -0.000013722 -0.000015555 -0.000006660 0.000012919 -0.000015385 -0.000016966 0.000029477 0.000004705 0.000003386 -0.000000019 -0.000019083 -0.000007014 -0.000011375 -0.000021182 -0.000005426 -0.000003183 -0.000003333 0.000001170 -0.000003315 0.000005955 -0.000000400 -0.000007577 0.000001723 0.000008256 -0.000002027 -0.000001641 0.000006882 0.000005630 -0.000011563 0.000006004 -0.000004043 -0.000004529 -0.000001321 0.000015368 0.000040353 0.000001370 0.000001292 -0.000001055 0.000001208 0.000002663 -0.000006425 0.000013805 -0.000004874 -0.000014200 0.000005525 0.000009225 0.000002606 0.000002601 0.000011552 -0.000010021 0.000009864 0.000002081 0.000002495 -0.000003336 0.000011682 0.000010700 0.000002040 0.000010808 0.000000182 0.000004614 0.000000935 0.000001907 226.1692999999999 AuxInfo=1/0/N:16,17,10,9,18,14,15,6,7,12,13,5,11,8,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,18.1/rA:39O1NNNCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s3s6;s1s4s5;s2;s3;s4;s11;s11;s12;s13;s12;s13;s14s15;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000211543 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:16,17,10,9,18,14,15,6,7,12,13,5,11,8,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,18.1/rA:39O1NNNCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s3s6;s1s4s5;s2;s3;s4;s11;s11;s12;s13;s12;s13;s14s15;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24379.inp" -scrdir="/scratch/" chk=000211543-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 000211543 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 16 14 14 14 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 (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| 0.000330 0.000078 0.069356 0.027725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.118731e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.9410050183 222 516 222 67 67 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 39 39 39 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 0 226.1692999999999 AuxInfo=1/0/N:16,17,10,9,18,14,15,6,7,12,13,5,11,8,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,18.1/rA:39O1NNNCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s3s6;s1s4s5;s2;s3;s4;s11;s11;s12;s13;s12;s13;s14s15;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.733733 0.000000 4.733668 1.488973 0.000000 2.367784 2.678818 3.846854 0.000000 2.448682 1.515996 2.444648 2.440233 0.000000 3.095647 2.441899 2.418088 3.529879 1.555027 0.000000 4.526111 2.371608 1.500784 4.412714 2.403397 1.549004 0.000000 1.267838 2.554370 3.659531 1.382692 1.545508 2.576403 3.761540 0.000000 4.607959 1.485642 2.438531 3.576873 2.504653 3.614432 3.317263 3.510073 0.000000 5.217974 2.436764 1.487138 3.971127 3.358326 3.161009 2.495858 4.132747 3.560983 0.000000 3.020304 4.068760 5.179450 1.434172 3.837144 4.818681 5.776559 2.530594 4.867638 5.060899 0.000000 3.273672 5.067572 6.328437 2.491004 4.633924 5.735753 6.823866 3.204673 5.630510 6.389307 1.426548 0.000000 4.165255 4.748422 5.589684 2.448632 4.764397 5.500904 6.308992 3.625884 5.677510 5.080500 1.428377 2.487917 0.000000 4.513307 6.386833 7.590147 3.765085 6.011225 7.030417 8.127496 4.556048 6.958039 7.485507 2.438124 1.418036 2.833603 0.000000 5.191668 6.140196 6.997250 3.740925 6.112369 6.847877 7.710140 4.860487 6.991226 6.426987 2.446479 2.850025 1.413759 2.440331 0.000000 3.016443 5.110104 6.500866 2.970892 4.470907 5.713137 6.846241 3.175751 5.407742 6.893764 2.572914 1.514527 3.885117 2.539767 4.363314 0.000000 4.724669 4.406214 4.873746 2.869472 4.703327 5.156386 5.687866 3.959644 5.498619 4.030453 2.561890 3.878810 1.518624 4.352205 2.545883 5.133263 0.000000 5.337289 6.847275 7.885786 4.257820 6.642509 7.515755 8.520138 5.240781 7.554282 7.512339 2.824306 2.467193 2.456377 1.410136 1.412004 3.846108 3.847686 0.000000 2.713263 2.166776 3.121569 3.170487 1.110478 2.184888 2.899200 2.148305 2.518091 4.282250 4.499267 5.031224 5.599913 6.444274 6.890102 4.525255 5.704272 7.254018 0.000000 3.192501 3.364760 3.388386 4.265592 2.211918 1.100680 2.232117 3.077358 4.325424 4.220703 5.486414 6.221561 6.282441 7.515674 7.570175 6.009202 6.077742 8.112896 2.385607 0.000000 3.090029 2.959873 2.844553 3.418397 2.203755 1.104089 2.203744 2.656278 4.337498 3.050434 4.517468 5.542620 4.981819 6.718638 6.279176 5.772452 4.529125 7.040974 3.064228 1.782931 0.000000 5.290303 3.318173 2.146282 5.190386 3.391073 2.233594 1.102746 4.599772 4.314276 2.601592 6.472484 7.603364 6.827528 8.844079 8.202024 7.749388 6.023698 9.114348 3.955806 2.769480 2.493562 0.000000 4.999059 2.812069 2.134355 5.078752 2.805527 2.197767 1.105948 4.310397 3.293011 3.399942 6.493502 7.418425 7.167757 8.778638 8.572390 7.237034 6.651196 9.293391 2.880841 2.484720 3.103633 1.791373 0.000000 5.008009 2.174135 2.741342 4.434160 2.816108 3.684609 3.221211 4.069413 1.111856 4.108697 5.780064 6.462771 6.666162 7.833525 7.995185 6.060559 6.483863 8.514180 2.482535 4.182112 4.599945 4.224314 2.828005 0.000000 5.546260 2.118459 2.670655 4.165193 3.447120 4.416418 3.853609 4.370809 1.101104 3.533613 5.340886 6.189139 5.951056 7.427760 7.228447 6.120917 5.613773 7.889181 3.600866 5.226595 5.032791 4.704046 3.874442 1.796319 0.000000 4.338523 2.115968 3.392036 3.302948 2.736236 4.134302 4.181086 3.329178 1.105380 4.386339 4.443913 4.973407 5.417082 6.287349 6.632611 4.590681 5.528284 7.014169 2.573686 4.753330 4.813210 5.226258 4.171312 1.803786 1.794353 0.000000 6.157814 3.386379 2.112680 5.057481 4.254293 3.762457 2.790885 5.139051 4.370436 1.104386 6.122259 7.467358 6.047159 8.537118 7.352162 7.981864 4.871692 8.498069 5.109528 4.719421 3.632967 2.481443 3.609617 4.749425 4.237194 5.300435 0.000000 4.678190 2.780493 2.196589 3.557320 3.280478 2.936515 2.783590 3.718511 4.145464 1.114427 4.507288 5.869849 4.420491 6.893648 5.737882 6.503826 3.339856 6.849172 4.336667 3.978705 2.455177 2.818139 3.844400 4.751455 4.304432 4.804323 1.804536 0.000000 5.626950 2.645720 2.113538 3.951070 3.846685 4.019955 3.430826 4.441400 3.515072 1.101987 4.896753 6.233677 4.790932 7.250320 6.077634 6.832366 3.705042 7.195862 4.742050 5.109220 3.929747 3.660545 4.218163 4.258593 3.218300 4.241372 1.788019 1.796594 0.000000 3.198907 2.023843 3.130856 1.038197 2.396923 3.472867 3.994337 2.003394 2.932495 3.187651 2.158797 3.328818 2.773929 4.522458 4.138918 3.818607 2.737259 4.854084 3.219366 4.381693 3.441361 4.758068 4.676312 3.903423 3.332484 2.853223 4.291174 2.981639 3.014637 0.000000 5.088636 7.221256 8.492107 4.653078 6.757134 7.822802 8.974924 5.294743 7.677460 8.487170 3.429970 2.168728 3.929883 1.096327 3.434075 2.723084 5.448499 2.175011 7.055964 8.212271 7.574150 9.736200 9.556885 8.496314 8.189235 6.909015 9.552130 7.916705 8.264879 5.448278 0.000000 6.126526 6.829465 7.530297 4.616696 6.913508 7.523752 8.290024 5.752337 7.732478 6.768193 3.439432 3.946352 2.170560 3.435229 1.096330 5.459470 2.740493 2.178875 7.766658 8.294411 6.863777 8.674026 9.214399 8.760894 7.868669 7.463661 7.596959 6.054489 6.364709 4.876012 4.341607 0.000000 2.296046 5.109263 6.421530 3.120401 4.169324 5.242215 6.522086 2.859959 5.535165 6.898179 2.979115 2.167586 4.316467 3.199101 4.894963 1.105085 5.453444 4.452024 4.147208 5.364386 5.307947 7.397803 6.882950 6.048718 6.384732 4.823155 7.946347 6.441546 7.012359 4.066230 3.364198 5.975134 0.000000 4.009217 6.144324 7.561979 4.038553 5.530055 6.785615 7.919536 4.269205 6.311943 7.964497 3.469696 2.167725 4.642881 2.633538 4.847708 1.103324 6.001658 4.034841 5.490854 7.027111 6.858847 8.838492 8.264921 6.937575 6.988603 5.406675 9.058091 7.585896 7.852366 4.846246 2.362527 5.921018 1.799414 0.000000 3.161816 4.470364 5.930975 2.790697 4.004370 5.415010 6.375778 2.997238 4.526883 6.471355 2.812731 2.175089 4.175619 3.343256 4.862224 1.106660 5.237576 4.539609 3.937064 5.767984 5.650167 7.353494 6.662694 5.163292 5.222793 3.618010 7.561497 6.254138 6.359101 3.424452 3.612116 5.935957 1.772471 1.791481 0.000000 5.703227 5.428556 5.748332 3.956136 5.761644 6.088665 6.560687 5.020719 6.520308 4.719691 3.472661 4.657140 2.170933 4.853436 2.635944 6.022892 1.102964 4.044612 6.783678 7.002878 5.364312 6.770352 7.567046 7.511167 6.548023 6.581552 5.409897 4.002482 4.346736 3.827080 5.929220 2.366793 6.367613 6.812546 6.211629 0.000000 4.245943 4.039603 4.322671 2.778874 4.159186 4.331349 4.920133 3.535910 5.329106 3.461541 2.844346 4.210179 2.180023 4.862471 3.312833 5.312651 1.106349 4.517598 5.224547 5.225111 3.578218 5.160982 5.941395 6.203374 5.564051 5.498293 4.254723 2.567684 3.435776 2.697046 5.939817 3.564484 5.414258 6.277088 5.424537 1.789125 0.000000 5.087464 3.930035 4.363624 2.935023 4.571511 5.147442 5.417294 4.104198 4.865893 3.512101 2.941979 4.277167 2.191800 4.883244 3.258049 5.388463 1.108378 4.490301 5.543551 6.160260 4.692836 5.798946 6.319924 5.898006 4.803673 4.958984 4.368145 3.107699 2.934983 2.427510 5.958164 3.460777 5.807390 6.268265 5.268742 1.781095 1.778883 0.000000 6.345269 7.934630 8.956161 5.353420 7.733966 8.583078 9.596936 6.317979 8.621499 8.526967 3.919922 3.456251 3.447613 2.177308 2.179070 4.716122 4.723705 1.095631 8.334435 9.161830 8.072536 10.165482 10.382936 9.589781 8.924653 8.058379 9.487483 7.844433 8.178962 5.933118 2.506525 2.511856 5.322795 4.711877 5.460924 4.726820 5.430384 5.380603 0.000000 C14H21N3O 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 0 226.1692999999999 AuxInfo=1/0/N:16,17,10,9,18,14,15,6,7,12,13,5,11,8,4,3,2,1/E:(1,2)(6,7)(10,11)/CRV:5.3,6.3,7.3,10.3,11.3,13.3,14.3,18.1/rA:39O1NNNCCCC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s5;s3s6;s1s4s5;s2;s3;s4;s11;s11;s12;s13;s12;s13;s14s15;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7644289 0.2570336 0.2230642 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= 57057 LenC2= 10361 LenP2D= 33532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.79D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -784.136843180875 -784.092383427029 0.044459753846 -784.343512126917 -0.251128699888 -784.335824643795 0.007687483122 -784.464747033472 -0.128922389677 -784.500990658351 -0.036243624879 -784.501687333233 -0.000696674882 -784.501976349295 -0.000289016062 -784.501992569324 -0.000016220029 -784.502018387869 -0.000025818545 -784.502017945538 0.000000442331 -784.502018823881 -0.000000878344 -784.502018884799 -0.000000060918 -784.502018964585 -0.000000079787 -784.502018967163 -0.000000002578 -784.502018967267 -0.000000000104 -784.502018967317 -0.000000000050 -784.502018967 17 7.805208804081e+02 -4.557600436854e+03 1.626636532460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923949. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.20D+02 8.43D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 7.61D+01 2.12D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.13D-01 5.68D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.85D-05 6.80D-04. 64 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 6.76D-09 1.44D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 8.21D-13 8.08D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.31D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.551 3.029 179.552 4.472 -1.834 121.082 357.715 7.075 338.043 5.264 10.003 212.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3076.300S 2017-11-19T13:54:45.000+01:00 -18.72679 -14.03114 -14.02341 -14.02149 -9.99389 -9.94317 -9.93754 -9.93172 -9.92006 -9.91825 -9.91240 -9.90949 -9.90940 -9.89719 -9.89623 -9.89513 -9.89400 -9.87434 -0.93988 -0.90843 -0.84815 -0.77313 -0.76160 -0.72021 -0.70539 -0.68051 -0.64790 -0.62344 -0.61694 -0.60635 -0.57097 -0.54225 -0.53006 -0.52189 -0.49405 -0.47935 -0.45684 -0.44760 -0.43260 -0.41800 -0.40862 -0.40298 -0.38703 -0.37831 -0.37732 -0.37271 -0.36788 -0.35889 -0.35690 -0.35338 -0.35245 -0.34966 -0.34433 -0.33047 -0.32480 -0.32193 -0.31567 -0.30547 -0.29843 -0.29678 -0.28876 -0.24193 -0.21531 -0.20682 -0.20187 -0.19431 -0.16958 -0.03884 -0.02460 -0.00769 0.04960 0.06498 0.06732 0.08171 0.08757 0.09183 0.09535 0.10429 0.10631 0.11197 0.12463 0.13035 0.13335 0.14018 0.14255 0.14525 0.15262 0.15487 0.15862 0.16016 0.16295 0.16576 0.17586 0.18397 0.18751 0.19170 0.19531 0.19994 0.20512 0.20889 0.21114 0.21809 0.23523 0.24212 0.24472 0.24848 0.25618 0.26241 0.26974 0.28181 0.28869 0.29376 0.29945 0.30738 0.31206 0.31950 0.32623 0.34069 0.34880 0.34941 0.35787 0.36631 0.37145 0.37539 0.37867 0.38604 0.38796 0.39327 0.40097 0.40379 0.41532 0.42466 0.42970 0.43503 0.44137 0.44753 0.45014 0.45838 0.46811 0.47904 0.51185 0.51689 0.52601 0.53074 0.54472 0.55453 0.58756 0.59480 0.60175 0.63184 0.63904 0.64872 0.67539 0.68497 0.70057 0.70490 0.73339 0.77405 0.77810 0.78654 0.80858 0.83211 0.83692 0.86307 0.87194 0.88624 0.89755 0.90943 0.94048 0.94380 0.95563 0.96746 0.97593 0.99968 1.00365 1.00669 1.02774 1.03676 1.05714 1.07461 1.08534 1.09530 1.09861 1.10207 1.11859 1.14324 1.16326 1.16792 1.18507 1.19538 1.20408 1.21291 1.24340 1.25729 1.27496 1.33280 1.34106 1.36035 1.39253 1.44905 1.49322 1.52075 1.58103 1.74837 22.31896 22.43800 22.53119 22.56123 22.56216 22.57822 22.60474 22.62998 22.63559 22.65645 22.65998 22.69628 22.70667 22.80356 31.49623 31.52619 31.54741 41.58659 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 O N N N 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 H H -0.247491 -0.203082 -0.038111 -0.473001 -0.166287 -0.489128 -0.443761 0.136233 -0.607248 -0.607693 0.169786 0.356553 0.349338 -0.417880 -0.428736 -0.824734 -0.826481 -0.235011 0.245335 0.256292 0.235842 0.232055 0.234993 0.211649 0.243372 0.222017 0.223237 0.201451 0.234870 0.361615 0.231349 0.231106 0.290431 0.217000 0.212732 0.231994 0.232443 0.222939 0.224012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N C C C C C C C C C C C C C C -0.247491 -0.203082 -0.038111 -0.111386 0.079048 0.003006 0.023286 0.136233 0.069790 0.051865 0.169786 0.356553 0.349338 -0.186530 -0.197630 -0.104572 -0.139106 -0.010998 0.00000 -9.40905909e-01 7.82553791e-01 6.07746112e-01 2.24551230e+02 3.02897127e+00 1.79551738e+02 4.47180619e+00 -1.83428488e+00 1.21081648e+02 -14.8786 -12.0851 -0.0006 0.0004 0.0006 4.2341 19.2842 46.0443 53.3635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1369 45.9661 53.3529 59.2846 108.9196 110.6867 151.2918 154.8548 174.7557 188.1882 205.1109 214.4807 225.5597 229.3813 245.9078 285.2275 294.6213 315.1753 336.2651 373.7003 430.6251 467.6598 473.4251 499.5550 515.8960 521.3513 539.9247 557.9620 607.6218 633.2184 678.8349 708.7586 726.2789 762.2419 776.2954 829.6577 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