Gaussian 09 GINC-KIMIK2121 CBGUSER 000156336 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.23409999999984 0 1 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8788.inp" -scrdir="/scratch/" chk=000156336.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000156336 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 22 22 23 4 6 9 8 11 18 19 23 5 8 7 10 12 15 24 11 25 26 13 10 16 17 27 28 14 19 14 29 22 30 31 32 20 33 21 34 35 36 37 38 21 39 40 23 41 42 1.3723 1.4647 1.3938 1.423 1.4866 1.4614 1.3513 1.3456 1.3799 1.4309 1.4877 1.4144 1.5063 1.5324 1.0952 1.5434 1.0968 1.0951 1.3517 1.4023 1.4065 1.4102 1.0965 1.0975 1.3997 1.3989 1.4742 1.0896 1.4031 1.0959 1.0959 1.0943 1.3983 1.0848 1.3969 1.0865 1.0949 1.0953 1.0954 1.0866 1.3898 1.087 1.0865 1.3853 1.0866 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 6 8 8 11 19 1 1 5 4 4 7 1 1 1 12 12 15 5 5 5 11 11 25 2 2 4 1 1 10 5 5 9 2 2 2 7 7 27 6 6 14 8 8 14 12 12 13 6 6 6 30 30 31 9 9 20 10 10 21 2 2 2 35 35 36 3 3 12 16 16 21 17 17 20 14 14 23 3 3 22 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 11 18 18 23 5 8 8 7 10 10 12 15 24 15 24 24 11 25 26 25 26 26 4 13 13 10 16 16 9 17 17 7 27 28 27 28 28 14 19 19 14 29 29 13 22 22 30 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 12 38 38 21 39 39 20 40 40 23 41 41 22 42 42 126.2933 109.0845 124.4244 121.3015 123.1637 115.3131 116.0627 108.0789 127.9008 123.7643 120.0649 108.2903 131.6422 111.1667 112.4293 106.0681 113.1274 107.4487 106.0821 109.4794 108.9352 111.2395 109.7157 109.6605 107.7809 115.1205 123.227 121.4057 107.4235 131.4722 121.0875 106.759 133.9192 119.3141 112.3532 110.7334 108.033 108.3356 109.8377 107.4333 123.691 119.1423 117.1518 129.9874 117.7757 112.1271 124.1638 118.6844 117.124 110.6118 110.6407 112.8533 107.9137 107.3176 107.2951 118.5295 121.865 119.6055 119.5631 120.6453 119.7915 110.3439 110.6329 111.9726 109.171 107.5536 107.0409 125.1504 113.9199 120.9289 120.9898 119.3915 119.6182 120.5133 119.6416 119.845 119.0952 121.5311 119.3724 123.8485 115.3535 120.7979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 6 6 9 9 4 4 4 9 9 9 4 4 6 6 11 11 18 18 8 8 8 18 18 18 8 8 8 11 11 11 23 23 19 19 1 1 8 8 1 1 5 5 4 4 4 10 10 10 4 4 7 7 1 1 15 15 24 24 1 1 1 12 12 12 24 24 24 5 5 5 25 25 25 26 26 26 2 2 4 4 1 1 16 16 1 1 10 10 5 5 9 9 6 6 19 19 6 6 14 14 8 8 29 29 12 12 13 13 9 9 33 33 10 10 34 34 16 16 39 39 14 14 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 4 4 4 4 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 19 19 23 23 5 5 5 5 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 14 14 14 14 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 5 8 5 8 12 15 24 12 15 24 10 16 10 16 4 13 4 13 7 27 28 7 27 28 35 36 37 35 36 37 12 38 22 42 7 10 7 10 2 13 2 13 11 25 26 11 25 26 9 17 9 17 14 19 14 19 14 19 30 31 32 30 31 32 30 31 32 2 27 28 2 27 28 2 27 28 14 29 14 29 5 17 5 17 20 33 20 33 21 34 21 34 13 22 13 22 3 38 3 38 12 22 12 22 23 41 23 41 21 39 21 39 20 40 20 40 17 40 17 40 3 42 3 42 -168.8468 5.4522 6.1999 -179.5011 -58.8227 69.1649 -175.3193 126.8544 -105.158 10.3578 -4.2769 177.2434 170.8834 -7.5963 0.7595 175.1149 175.0938 -10.5508 -33.668 -154.957 87.648 151.5773 30.2884 -87.1067 68.0835 -52.8373 -172.1507 -117.2708 121.8085 2.495 0.4469 -179.253 -0.1929 179.7061 173.8003 -5.6848 -0.7894 179.7256 -155.2498 30.2821 18.2278 -156.2404 -32.1404 87.8366 -153.4966 147.2054 -92.8176 25.8491 3.0239 -178.0383 -176.3797 2.5581 53.2746 -128.1694 -74.335 104.221 168.9215 -12.5225 55.5587 175.0859 -64.6819 -177.4951 -57.9678 62.2643 -59.9486 59.5786 179.8108 47.134 169.786 -73.1432 -72.3639 50.2882 167.3589 169.4388 -67.9091 49.1616 -172.8251 3.0287 1.1857 177.0396 0.737 -178.3855 179.4069 0.2843 178.4994 -1.5356 0.1933 -179.8417 -179.3999 0.7654 -0.5663 179.599 -0.156 177.8695 -178.7386 -0.7131 -178.6399 1.0403 0.0099 179.69 -33.3718 148.5744 150.588 -27.4658 0.9506 -179.462 179.1151 -1.2976 -0.3949 179.8609 179.6393 -0.1049 0.3736 -179.765 -179.7902 0.0712 0.1135 -179.7476 179.8571 -0.004 -0.5012 179.6051 179.9025 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 79941 LenC2= 14040 LenP2D= 45217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.22D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00339 0.00506 0.00696 0.00975 0.01139 0.01249 0.01376 0.01540 0.01633 0.01723 0.01859 0.01927 0.01977 0.02010 0.02042 0.02047 0.02065 0.02085 0.02139 0.02155 0.02157 0.02163 0.02180 0.02187 0.02312 0.02320 0.02395 0.03076 0.03856 0.04757 0.05261 0.05547 0.05556 0.05691 0.06067 0.06194 0.06358 0.07208 0.07428 0.08494 0.08679 0.09300 0.11512 0.15091 0.15607 0.15887 0.15993 0.15996 0.15998 0.16000 0.16000 0.16001 0.16001 0.16002 0.16021 0.16045 0.16062 0.16146 0.16436 0.20002 0.21634 0.22001 0.22260 0.22482 0.22729 0.23252 0.23771 0.24304 0.24512 0.24811 0.24952 0.25047 0.26788 0.27350 0.29207 0.30900 0.31996 0.32947 0.33495 0.33979 0.34068 0.34119 0.34148 0.34156 0.34185 0.34226 0.34246 0.34264 0.34345 0.34454 0.35000 0.35171 0.35194 0.35212 0.35222 0.35245 0.35374 0.35423 0.35596 0.36613 0.36892 0.39239 0.39951 0.41284 0.41626 0.42210 0.42683 0.43738 0.45152 0.45189 0.45402 0.45789 0.46565 0.47250 0.48113 0.49455 0.52016 0.53599 0.54808 RFO step: Lambda=-1.22345747D-07. 1 2 3 0.00162518 0.00000120 0.00000000 0.00000106 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.66282 2.79976 2.65377 2.65687 2.80829 2.77157 2.58089 2.58991 2.65282 2.76878 2.84204 2.71615 2.87508 2.93680 2.08798 2.91944 2.09583 2.09056 2.64261 2.73111 2.67174 2.68680 2.08560 2.10174 2.71351 2.67158 2.75190 2.06858 2.70742 2.08755 2.08606 2.08419 2.66268 2.06908 2.65741 2.07092 2.09378 2.09833 2.08108 2.07631 2.69864 2.07055 2.07036 2.65420 2.07153 2.07139 2.19706 1.88585 2.17523 2.10557 2.09480 2.06788 2.01660 1.91090 2.21079 2.15850 2.09757 1.87745 2.30813 1.97150 1.93590 1.84442 1.95281 1.87262 1.87977 1.87318 1.94900 1.94401 1.92054 1.90492 1.87225 1.98215 2.10789 2.18865 1.88818 2.27262 2.12236 1.86216 2.33685 2.08411 1.94845 1.87947 1.92551 1.92731 1.89829 1.88383 2.14339 2.06150 2.07381 2.25896 2.03710 1.97939 2.21200 2.01621 2.05497 1.92527 1.91424 1.93871 1.89839 1.89862 1.88774 2.05520 2.13135 2.09657 2.07544 2.10451 2.10324 1.94119 1.96042 1.90652 1.88257 1.88343 1.88738 2.18945 2.01032 2.08331 2.11878 2.08204 2.08236 2.11036 2.09282 2.08000 2.11286 2.08503 2.08508 2.15604 2.02074 2.10637 -2.91568 0.30705 -0.00488 -3.06534 -1.08001 1.12849 -3.12228 2.32909 -1.74559 0.28682 0.01596 -3.11812 2.93035 -0.20372 0.20913 -3.02894 -3.12008 -0.07497 -0.82557 -2.94391 1.28734 2.50079 0.38245 -1.66947 1.04702 -1.06499 3.12412 -2.27818 1.89300 -0.20107 0.00405 -3.12117 -0.02676 3.12425 3.12566 -0.00819 -0.09412 3.05521 -2.95984 0.28346 0.27369 -2.76619 -0.50162 1.60458 -2.58573 2.63001 -1.54698 0.54590 0.01764 -3.13559 -3.11492 0.01503 0.97849 -2.26619 -1.22098 1.81752 3.00405 -0.24063 0.92885 3.01948 -1.17784 -3.13553 -1.04490 1.04096 -1.08165 1.00898 3.09484 0.91257 3.00293 -1.21611 -1.21154 0.87882 2.94297 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0.00002 0.00141 0.00182 0.00134 0.00111 -0.00045 -0.00067 -0.00114 -0.00111 -0.00116 0.00061 0.00063 0.00058 -0.00020 -0.00028 -0.00024 -0.00195 -0.00203 -0.00199 0.00002 -0.00015 -0.00035 -0.00056 -0.00064 0.00013 0.00089 0.00165 0.00054 0.00080 -0.00123 -0.00096 -0.00060 -0.00097 -0.00095 -0.00158 -0.00195 -0.00193 -0.00035 -0.00024 0.00053 0.00065 0.00069 0.00021 0.00073 0.00025 0.00077 0.00029 -0.00014 -0.00011 -0.00006 0.00012 0.00015 0.00020 -0.00002 0.00002 0.00006 0.00059 0.00039 0.00074 0.00090 0.00070 0.00105 0.00065 0.00045 0.00080 0.00109 0.00081 0.00083 0.00055 0.00046 0.00036 0.00009 0.00000 -0.00050 -0.00012 -0.00005 0.00033 -0.00009 -0.00005 0.00004 0.00008 -0.00198 -0.00111 -0.00149 -0.00062 0.00093 0.00110 0.00048 0.00065 0.00060 -0.00029 0.00089 0.00000 0.00033 0.00026 0.00112 0.00105 0.00008 0.00018 -0.00029 -0.00019 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 -0.00006 -0.00015 -0.00016 0.00017 0.00039 0.00024 0.00045 2.66278 2.79971 2.65359 2.65697 2.80841 2.77172 2.58088 2.58996 2.65292 2.76856 2.84203 2.71599 2.87506 2.93682 2.08797 2.91946 2.09584 2.09048 2.64265 2.73108 2.67182 2.68685 2.08552 2.10175 2.71356 2.67160 2.75177 2.06858 2.70743 2.08754 2.08603 2.08419 2.66260 2.06906 2.65735 2.07091 2.09371 2.09834 2.08103 2.07631 2.69868 2.07054 2.07035 2.65413 2.07152 2.07137 2.19735 1.88597 2.17521 2.10543 2.09479 2.06775 2.01656 1.91075 2.21110 2.15846 2.09768 1.87751 2.30796 1.97189 1.93574 1.84434 1.95264 1.87254 1.87986 1.87300 1.94892 1.94395 1.92037 1.90533 1.87234 1.98219 2.10765 2.18882 1.88816 2.27264 2.12236 1.86217 2.33686 2.08410 1.94811 1.87939 1.92546 1.92751 1.89847 1.88393 2.14352 2.06140 2.07373 2.25885 2.03699 1.97958 2.21188 2.01623 2.05507 1.92527 1.91431 1.93866 1.89839 1.89858 1.88777 2.05520 2.13133 2.09660 2.07543 2.10451 2.10324 1.94105 1.96050 1.90646 1.88266 1.88350 1.88734 2.18950 2.01024 2.08333 2.11878 2.08208 2.08232 2.11038 2.09282 2.07998 2.11285 2.08504 2.08507 2.15606 2.02068 2.10641 -2.91729 0.30388 -0.00472 -3.06674 -1.07739 1.13106 -3.11973 2.32963 -1.74510 0.28729 0.01558 -3.11809 2.93177 -0.20191 0.21046 -3.02783 -3.12053 -0.07564 -0.82671 -2.94503 1.28618 2.50140 0.38309 -1.66889 1.04682 -1.06527 3.12388 -2.28013 1.89098 -0.20306 0.00406 -3.12131 -0.02711 3.12369 3.12503 -0.00807 -0.09324 3.05686 -2.95930 0.28427 0.27246 -2.76716 -0.50221 1.60361 -2.58668 2.62843 -1.54892 0.54397 0.01728 -3.13583 -3.11439 0.01569 0.97919 -2.26598 -1.22025 1.81778 3.00482 -0.24034 0.92871 3.01938 -1.17791 -3.13541 -1.04475 1.04116 -1.08167 1.00900 3.09490 0.91316 3.00332 -1.21537 -1.21064 0.87952 2.94402 3.02220 -1.17082 0.89367 -2.98221 0.01568 0.05059 3.04848 -0.02030 3.13082 3.11419 -0.01787 -3.13627 -0.00645 0.01416 -3.13921 -3.11860 0.02618 0.01033 -3.12808 -0.15788 2.98051 3.08798 -0.05682 -3.00294 0.12181 0.03932 -3.11911 -0.40397 2.74090 2.87750 -0.26082 0.03672 -3.12730 -3.10778 0.01139 -0.00345 3.13403 -3.13351 0.00396 0.00006 -3.14009 3.13847 -0.00168 -0.00366 3.13650 -3.14113 -0.00097 0.00605 3.13800 -3.11312 0.01883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000014 0.008714 0.001625 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.639616e-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 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 22 22 23 4 6 9 8 11 18 19 23 5 8 7 10 12 15 24 11 25 26 13 10 16 17 27 28 14 19 14 29 22 30 31 32 20 33 21 34 35 36 37 38 21 39 40 23 41 42 1.4091 1.4816 1.4043 1.406 1.4861 1.4666 1.3657 1.3705 1.4038 1.4652 1.5039 1.4373 1.5214 1.5541 1.1049 1.5449 1.1091 1.1063 1.3984 1.4452 1.4138 1.4218 1.1037 1.1122 1.4359 1.4137 1.4562 1.0946 1.4327 1.1047 1.1039 1.1029 1.409 1.0949 1.4062 1.0959 1.108 1.1104 1.1013 1.0987 1.4281 1.0957 1.0956 1.4045 1.0962 1.0961 -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 = -0.0001|-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 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 6 8 8 11 19 1 1 5 4 4 7 1 1 1 12 12 15 5 5 5 11 11 25 2 2 4 1 1 10 5 5 9 2 2 2 7 7 27 6 6 14 8 8 14 12 12 13 6 6 6 30 30 31 9 9 20 10 10 21 2 2 2 35 35 36 3 3 12 16 16 21 17 17 20 14 14 23 3 3 22 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 6 9 9 11 18 18 23 5 8 8 7 10 10 12 15 24 15 24 24 11 25 26 25 26 26 4 13 13 10 16 16 9 17 17 7 27 28 27 28 28 14 19 19 14 29 29 13 22 22 30 31 32 31 32 32 20 33 33 21 34 34 35 36 37 36 37 37 12 38 38 21 39 39 20 40 40 23 41 41 22 42 42 125.8824 108.0513 124.6314 120.6403 120.023 118.4811 115.5427 109.4866 126.669 123.673 120.1822 107.5698 132.2461 112.9588 110.919 105.6772 111.8875 107.293 107.703 107.3253 111.6695 111.3833 110.0387 109.1436 107.2722 113.5688 120.7732 125.4002 108.1848 130.2117 121.6021 106.6941 133.8919 119.411 111.638 107.6859 110.3234 110.4269 108.7639 107.9355 122.807 118.115 118.8203 129.4289 116.7174 113.4106 126.7385 115.5202 117.7408 110.3098 109.678 111.08 108.7699 108.7831 108.1598 117.7544 122.1174 120.1245 118.9137 120.5794 120.5066 111.2222 112.3241 109.2358 107.8631 107.9128 108.1387 125.4462 115.1827 119.3646 121.3971 119.2922 119.3102 120.9149 119.9095 119.1755 121.058 119.4632 119.4665 123.5318 115.78 120.6859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 6 6 9 9 4 4 4 9 9 9 4 4 6 6 11 11 18 18 8 8 8 18 18 18 8 8 8 11 11 11 23 23 19 19 1 1 8 8 1 1 5 5 4 4 4 10 10 10 4 4 7 7 1 1 15 15 24 24 1 1 1 12 12 12 24 24 24 5 5 5 25 25 25 26 26 26 2 2 4 4 1 1 16 16 1 1 10 10 5 5 9 9 6 6 19 19 6 6 14 14 8 8 29 29 12 12 13 13 9 9 33 33 10 10 34 34 16 16 39 39 14 14 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 4 4 4 4 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 11 11 18 18 18 18 18 18 19 19 23 23 5 5 5 5 8 8 8 8 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 10 10 10 10 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 14 14 14 14 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 5 8 5 8 12 15 24 12 15 24 10 16 10 16 4 13 4 13 7 27 28 7 27 28 35 36 37 35 36 37 12 38 22 42 7 10 7 10 2 13 2 13 11 25 26 11 25 26 9 17 9 17 14 19 14 19 14 19 30 31 32 30 31 32 30 31 32 2 27 28 2 27 28 2 27 28 14 29 14 29 5 17 5 17 20 33 20 33 21 34 21 34 13 22 13 22 3 38 3 38 12 22 12 22 23 41 23 41 21 39 21 39 20 40 20 40 17 40 17 40 3 42 3 -167.0559 17.5927 -0.2797 -175.6311 -61.8799 64.6579 -178.8932 133.4472 -100.015 16.4338 0.9145 -178.6549 167.8969 -11.6725 11.982 -173.5457 -178.7675 -4.2953 -47.3019 -168.6739 73.7594 143.285 21.913 -95.6538 59.9897 -61.0193 178.9991 -130.5299 108.4612 -11.5205 0.232 -178.8296 -1.5333 179.0063 179.0872 -0.4694 -5.3928 175.0505 -169.5863 16.2413 15.6812 -158.4912 -28.7405 91.9356 -148.1512 150.6886 -88.6353 31.2779 1.0104 -179.6563 -178.4719 0.8613 56.0636 -129.8431 -69.957 104.1363 172.1194 -13.7874 53.2194 173.0037 -67.4855 -179.6526 -59.8683 59.6425 -61.974 57.8102 177.321 52.2863 172.0552 -69.6779 -69.4161 50.3528 168.6198 173.1221 -67.109 51.1579 -170.9306 0.8516 2.8511 174.6333 -1.1893 179.3623 178.4246 -1.0238 -179.6659 -0.3622 0.8144 -179.8819 -178.6774 1.503 0.5894 -179.2301 -8.9325 170.8338 177.0139 -3.2198 -172.1091 6.9165 2.2252 -178.7492 -23.18 157.0582 164.8174 -14.9443 2.0848 -179.1963 -178.1268 0.5922 -0.202 179.5562 -179.5201 0.238 0.0043 -179.9138 179.824 -0.0941 -0.2069 179.7117 -179.965 -0.0464 0.3367 179.7717 -178.3822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694435 0.000000 4.750552 6.647883 0.000000 1.372279 2.408516 5.365958 0.000000 2.227663 2.831738 6.567266 1.379883 0.000000 1.464745 4.442582 3.785351 2.531440 3.642640 0.000000 3.634112 2.517319 7.679599 2.484763 1.487663 4.968068 0.000000 2.518534 1.422951 5.300579 1.430886 2.479158 3.120634 2.922120 0.000000 1.393807 4.601321 5.680300 2.253133 2.260696 2.529121 3.728160 3.648554 0.000000 2.253781 4.209626 6.733132 2.264882 1.414419 3.663449 2.647655 3.643188 1.402269 0.000000 4.091275 1.486552 7.799255 2.802888 2.475152 5.147667 1.543359 2.536256 4.593496 3.804787 0.000000 2.451087 4.603292 2.441254 3.089581 4.361894 1.506316 5.534484 3.193800 3.612924 4.617680 5.617543 0.000000 3.035783 2.441306 4.290642 2.427027 3.673181 3.063327 4.218605 1.351749 4.350385 4.662221 3.791301 2.539670 0.000000 3.037270 3.852192 2.819184 3.046186 4.367120 2.562691 5.234750 2.561545 4.330322 5.006857 5.091580 1.399730 1.474171 0.000000 2.491296 4.553673 4.669084 3.210080 4.292160 1.532406 5.437808 3.476155 3.497226 4.464358 5.260924 2.535852 3.448890 3.282880 0.000000 2.552945 5.997563 6.015625 3.635596 3.602863 3.160635 5.023330 4.994663 1.406506 2.445689 5.958772 4.272989 5.552361 5.269053 4.101153 0.000000 3.584663 5.403398 7.912748 3.659596 2.599274 4.914873 3.382789 5.000827 2.427191 1.410176 4.723040 5.915116 6.054867 6.374163 5.688110 2.819048 0.000000 4.993299 1.461413 7.229374 3.786989 4.289251 5.499515 3.792190 2.536858 6.011553 5.670908 2.490643 5.433004 2.972418 4.435945 5.410590 7.394641 6.849439 0.000000 3.577785 5.966315 1.351313 4.391413 5.576676 2.505658 6.807919 4.558021 4.480621 5.628156 6.988141 1.398924 3.779815 2.388180 3.479362 4.785938 6.806264 6.735806 0.000000 3.761541 6.863269 7.301028 4.611420 4.185852 4.540570 5.420259 6.033128 2.410810 2.798528 6.557944 5.636033 6.742402 6.563546 5.398743 1.398265 2.419625 8.308067 6.118292 0.000000 4.159069 6.618484 8.147000 4.624116 3.805228 5.256349 4.755028 6.038773 2.785986 2.425681 6.044293 6.328368 6.955423 7.033160 6.069023 2.426501 1.396948 8.077210 7.001091 1.389813 0.000000 4.366306 4.824243 2.409627 4.334869 5.586710 3.824897 6.332753 3.706022 5.582104 6.242729 6.155292 2.411032 2.455142 1.403052 4.526598 6.432504 7.569855 5.125120 2.711651 7.708627 8.205014 0.000000 5.022475 6.127635 1.345565 5.297706 6.530145 4.251502 7.435342 4.912784 6.106014 6.958081 7.401830 2.748672 3.730803 2.403757 5.051207 6.699783 8.214320 6.500359 2.287867 7.981635 8.653902 1.385346 0.000000 2.057391 5.465557 3.883062 3.362770 4.256869 1.095167 5.685582 4.155476 2.565359 3.913991 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6.550168 6.067393 6.691334 7.906130 6.060511 3.072050 2.440244 1.768616 0.000000 4.110795 2.649529 4.764729 3.399915 4.542907 4.055537 4.826710 2.094591 5.422093 5.648524 4.128102 3.395475 1.089632 2.137884 4.226414 6.638572 7.024772 2.595976 4.492065 7.820720 7.988287 2.591020 3.954498 5.104936 4.924463 5.874043 4.681664 4.612830 0.000000 2.729520 4.915499 5.635697 3.494358 4.290672 2.175247 5.436675 4.009684 3.366185 4.266281 5.337685 3.479894 4.282564 4.276188 1.095915 3.819618 5.330127 5.869407 4.375015 4.974058 5.619381 5.571758 6.096389 2.452322 6.259136 5.915411 6.405954 4.934265 5.085514 0.000000 3.433645 5.467802 4.446008 4.227189 5.359789 2.175569 6.513376 4.366212 4.395441 5.476869 6.284093 2.786668 4.066895 3.628102 1.095857 4.787576 6.666998 6.174617 3.353844 6.107738 6.924326 4.654450 4.952691 2.450266 7.170866 7.189380 7.311896 6.054284 4.716532 1.772210 0.000000 2.830893 3.816396 5.015794 3.066707 4.205660 2.201906 5.112787 2.919392 4.002953 4.706112 4.648211 2.851899 2.889339 3.115374 1.094327 4.862283 6.004364 4.492546 3.988450 6.114880 6.598628 4.347158 5.116115 3.059050 5.813204 5.825874 5.636069 4.405549 3.494476 1.764245 1.763944 0.000000 2.904952 6.562711 5.522154 4.189094 4.442373 2.985866 5.910070 5.421356 2.183082 3.436702 6.710598 4.031637 5.752650 5.225425 3.902824 1.084752 3.903594 7.888563 4.280227 2.151854 3.402575 6.308113 6.381750 2.163027 6.384975 6.253477 7.755439 6.699273 6.826555 3.690342 4.363178 4.826955 0.000000 4.428536 5.567173 8.786103 4.219993 2.946328 5.826522 3.235929 5.424467 3.417612 2.175110 4.647309 6.768122 6.582457 7.071029 6.532966 3.905483 1.086522 6.955053 7.727834 3.400473 2.154119 8.239235 8.978769 5.978901 3.565876 2.725426 5.219729 4.778414 7.472247 6.168096 7.555725 6.723121 4.989925 0.000000 5.414865 2.108780 7.056847 4.215479 4.767927 5.882044 4.271917 2.902861 6.464036 6.148776 3.203523 5.550534 3.015084 4.372744 5.985104 7.843267 7.334456 1.094855 6.751493 8.777708 8.561044 4.788878 6.171035 6.953099 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0.10077 0.17408 1.17431 0.81383 0.76303 0.25912 0.96335 0.83240 0.81333 -0.09262 -0.06979 0.18902 1.17425 0.81375 0.75906 0.29876 0.82792 0.95261 0.84753 0.02977 -0.06756 0.16834 1.17421 0.81373 0.74928 0.42436 0.92697 0.91197 0.83205 -0.07348 -0.10419 0.17872 1.17433 0.81423 0.73427 0.62849 0.76737 0.92458 0.94134 0.06568 0.17294 0.19265 1.17428 0.81376 0.75274 0.38451 0.87640 0.92890 0.82650 -0.06541 -0.19049 0.08851 1.17416 0.81397 0.72853 0.58838 0.92111 0.90254 0.85990 0.08503 0.11393 0.31047 1.17435 0.81375 0.75858 0.42213 0.89353 0.91686 0.80176 -0.04747 -0.19027 0.09259 1.17420 0.81426 0.72605 0.68577 0.93486 0.93700 0.85889 0.22646 0.22571 0.13217 1.17429 0.81406 0.74573 0.52641 0.92133 0.91261 0.81459 0.10018 0.11997 0.25060 1.17433 0.81400 0.74886 0.54788 0.91300 0.92821 0.79013 0.12655 0.15662 0.24369 1.17421 0.81436 0.73499 0.70026 0.90490 0.84611 0.95691 0.16628 0.14381 0.21660 1.17436 0.81397 0.76185 0.53242 0.85546 0.95832 0.79705 0.21728 0.22787 0.23163 1.17436 0.81411 0.75302 0.52232 0.90371 0.93654 0.79030 0.00846 0.12071 0.21705 1.17435 0.81411 0.75195 0.51018 0.92815 0.91276 0.79460 0.16002 -0.01573 0.22779 1.17431 0.81396 0.75104 0.53016 0.89117 0.94328 0.81630 0.08366 0.14597 0.20539 1.17437 0.81412 0.76619 0.48885 0.91288 0.89106 0.80811 0.18508 0.14337 0.20397 0.52238 0.26452 0.51552 0.25238 0.51532 0.26076 0.51963 0.26055 0.51909 0.25111 0.51991 0.25509 0.51318 0.25248 0.51249 0.25245 0.51299 0.24075 0.52106 0.24838 0.52123 0.24365 0.51565 0.24531 0.51552 0.24699 0.51474 0.25340 0.52394 0.22565 0.51992 0.25201 0.52046 0.25121 0.51842 0.24234 0.52338 0.23322 -1.9538 -5.0721 -1.6576 5.6825 -139.3976 -118.9297 -136.1399 -10.2944 -2.7090 -5.6737 -7.9086 12.5594 -4.6508 -10.2944 -2.7090 -5.6737 -58.9894 -55.9895 4.1133 -46.5377 -56.2464 26.5467 8.9854 1.3033 -16.4897 -8.7947 -5047.3103 -3129.7385 -693.7748 -250.4779 7.5591 -149.2736 -26.5178 15.9528 0.9136 -1509.0452 -982.3478 -717.4900 -31.4452 -34.9785 20.4714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746127 0.000000 4.861108 6.699579 0.000000 1.409106 2.402250 5.554067 0.000000 2.296959 2.828159 6.805063 1.403813 0.000000 1.481567 4.515072 3.812987 2.574472 3.718621 0.000000 3.718211 2.507650 7.914175 2.520994 1.503943 5.058224 0.000000 2.568701 1.405954 5.391167 1.465175 2.529479 3.173438 2.975747 0.000000 1.404313 4.640278 5.877063 2.276846 2.312591 2.555759 3.799658 3.699640 0.000000 2.308161 4.234283 6.991488 2.292329 1.437325 3.730982 2.689680 3.703578 1.445242 0.000000 4.126339 1.486081 7.885549 2.763505 2.456094 5.178396 1.544903 2.512930 4.623566 3.825008 0.000000 2.503653 4.630040 2.470511 3.189635 4.491093 1.521425 5.660651 3.235267 3.711976 4.755326 5.641925 0.000000 3.133224 2.438059 4.354120 2.544817 3.803495 3.139092 4.337778 1.398409 4.468632 4.803836 3.797243 2.585372 0.000000 3.123845 3.829589 2.902010 3.173338 4.524898 2.596915 5.378484 2.581270 4.472050 5.185205 5.092076 1.435930 1.456245 0.000000 2.500886 4.668293 4.650267 3.191413 4.305781 1.554090 5.476207 3.524896 3.472806 4.465215 5.260809 2.548094 3.509187 3.260444 0.000000 2.556301 6.045726 6.210163 3.665507 3.662601 3.170735 5.106261 5.048242 1.413826 2.495816 6.001425 4.363946 5.667094 5.409603 4.061936 0.000000 3.644708 5.442307 8.202931 3.699703 2.630781 4.989164 3.435360 5.074491 2.475549 1.421791 4.772895 6.065839 6.209873 6.572886 5.693190 2.884598 0.000000 5.034682 1.466650 7.153096 3.775594 4.285165 5.567435 3.779281 2.488222 6.047096 5.695709 2.537366 5.395416 2.857590 4.294545 5.588032 7.440198 6.890358 0.000000 3.639211 6.002094 1.365746 4.516295 5.737305 2.518052 6.966008 4.616488 4.606148 5.800684 7.034260 1.413740 3.835927 2.453113 3.488394 4.907228 6.997583 6.689374 0.000000 3.773546 6.909535 7.535348 4.639904 4.233762 4.561211 5.496180 6.091139 2.416539 2.827418 6.607808 5.742787 6.869432 6.726418 5.359251 1.409030 2.465835 8.355301 6.262629 0.000000 4.196048 6.659387 8.427604 4.656450 3.838792 5.308383 4.813668 6.104727 2.811581 2.435647 6.094864 6.464904 7.100403 7.223352 6.052779 2.474118 1.406243 8.121136 7.180838 1.428056 0.000000 4.496856 4.852448 2.444946 4.541093 5.844604 3.853745 6.587417 3.790138 5.794619 6.520142 6.233824 2.426355 2.472972 1.432705 4.470032 6.637544 7.881019 4.974887 2.736158 7.956493 8.501449 0.000000 5.164813 6.173328 1.370521 5.520605 6.812182 4.287578 7.713371 5.011516 6.345008 7.266516 7.500826 2.777876 3.774500 2.470161 5.003822 6.936558 8.562957 6.374408 2.314683 8.267993 8.992608 1.404543 0.000000 2.073782 5.542190 3.903184 3.413977 4.342185 1.104914 5.785789 4.213372 2.599220 3.991224 6.094175 2.129548 4.190988 3.463771 2.163408 2.679069 5.050893 6.646325 2.538373 4.075751 5.070779 4.552800 4.689697 0.000000 4.255446 2.845523 8.053092 3.078926 2.173401 5.601779 1.109065 3.363000 4.337371 3.230394 2.188826 5.987428 4.581959 5.592296 6.223731 5.609983 3.850067 3.913715 7.220978 5.950626 5.214690 6.657763 7.772996 6.311067 0.000000 4.426237 3.449237 8.886354 3.389033 2.167702 5.800558 1.106275 3.986197 4.229619 2.928740 2.175205 6.574110 5.373581 6.399101 6.109135 5.393248 3.253683 4.639746 7.868096 5.537336 4.640284 7.649784 8.754534 6.436628 1.783942 0.000000 5.201645 2.103097 8.751209 3.817518 3.424455 6.243754 2.189732 3.391790 5.669975 4.764657 1.103652 6.603830 4.540076 5.913101 6.305987 7.041380 5.567172 2.570335 7.986347 7.569773 6.938197 6.929934 8.250341 7.176909 2.473210 2.564822 0.000000 4.210876 2.143249 8.175941 3.016804 2.764972 5.154078 2.174651 2.923661 4.661423 3.947344 1.112194 5.826378 4.177642 5.417182 4.940577 5.963309 4.853230 3.102991 7.234304 6.560427 6.093927 6.642747 7.878696 6.043814 3.091371 2.439872 1.791930 0.000000 4.216496 2.620078 4.846643 3.494490 4.631287 4.181745 4.887461 2.128433 5.533874 5.759280 4.097567 3.482442 1.094644 2.141402 4.383922 6.756165 7.144171 2.425428 4.586143 7.939769 8.108561 2.588288 3.988950 5.231156 5.035931 5.925308 4.620994 4.531160 0.000000 2.712064 5.020907 5.639995 3.420653 4.241300 2.197112 5.420173 4.035474 3.286256 4.197895 5.310664 3.502136 4.333735 4.261489 1.104686 3.731603 5.264132 6.068980 4.402123 4.876595 5.535619 5.533908 6.073114 2.515017 6.287035 5.869006 6.371317 4.822794 5.226451 0.000000 3.446328 5.599361 4.383991 4.230941 5.388421 2.188411 6.565793 4.431372 4.374527 5.486216 6.295510 2.795555 4.137639 3.606570 1.103893 4.739048 6.674536 6.374634 3.344442 6.057056 6.903795 4.563085 4.854810 2.477572 7.285343 7.212414 7.315395 5.963243 4.905170 1.795460 0.000000 2.834217 3.930916 4.945360 3.021248 4.202871 2.205573 5.135216 2.939658 3.980737 4.702088 4.632455 2.814889 2.893666 3.010305 1.102904 4.833607 6.010542 4.688839 3.955180 6.087372 6.589031 4.211083 4.998072 3.091977 5.890119 5.820469 5.606497 4.293697 3.616961 1.794803 1.787144 0.000000 2.906215 6.617339 5.674969 4.225171 4.511679 2.986179 5.999781 5.473708 2.200851 3.498374 6.754146 4.103221 5.854702 5.343856 3.872492 1.094908 3.979319 7.938525 4.375637 2.175488 3.463376 6.466877 6.568219 2.161257 6.503255 6.371334 7.825572 6.685821 6.946585 3.633600 4.315310 4.806389 0.000000 4.500736 5.607975 9.089858 4.267093 2.977345 5.911620 3.286787 5.504742 3.475831 2.192666 4.712408 6.925725 6.743347 7.276472 6.549717 3.980448 1.095885 6.998140 7.927007 3.460608 2.177867 8.568964 9.345992 6.072650 3.593776 2.824012 5.328912 4.842859 7.587375 6.114084 7.575478 6.740564 5.075104 0.000000 5.331995 2.134282 6.818156 4.153525 4.743985 5.799882 4.315769 2.811040 6.393286 6.115499 3.341291 5.356849 2.812684 4.108584 6.031547 7.763548 7.326349 1.107983 6.532929 8.715774 8.528675 4.525348 5.909504 6.854971 4.201018 5.271495 3.343208 4.073612 2.168869 6.646515 6.751003 5.197468 8.213060 7.460369 0.000000 5.300931 2.149703 7.061768 4.189345 4.899701 5.577352 4.574374 2.836047 6.428797 6.251266 3.218062 5.377438 2.897076 4.257914 5.335832 7.774750 7.508543 1.110390 6.640794 8.783883 8.671224 4.867671 6.253839 6.681212 4.875834 5.385828 3.345876 3.456066 2.309708 5.861419 5.999174 4.324276 8.166860 7.703202 1.793143 0.000000 5.846577 2.104301 8.242670 4.504080 4.727416 6.513622 3.884021 3.392610 6.718653 6.163112 2.562779 6.445893 3.939879 5.382262 6.487945 8.128488 7.223059 1.101259 7.758963 8.923174 8.531497 6.056334 7.456297 7.576477 3.956622 4.567028 2.125711 3.129921 3.513516 6.854570 7.317787 5.580534 8.719827 7.168643 1.786330 1.790842 0.000000 3.859069 6.749493 2.085549 4.979998 6.082323 2.700475 7.431218 5.344016 4.556314 5.888568 7.639347 2.174693 4.747152 3.450087 3.662835 4.533746 6.952914 7.567747 1.098738 5.840648 6.920356 3.834551 3.294408 2.249809 7.740266 8.244610 8.646352 7.763106 5.580245 4.393609 3.412002 4.381919 3.804804 7.956179 7.485959 7.533654 8.613787 0.000000 4.700741 7.979378 8.027709 5.675681 5.327629 5.286054 6.586757 7.111706 3.412907 3.922929 7.695965 6.442755 7.810612 7.541443 6.051132 2.167165 3.448657 9.417832 6.777551 1.095687 2.184454 8.713612 8.887798 4.620475 7.024863 6.591811 8.660258 7.615714 8.894125 5.534197 6.616629 6.880349 2.494641 4.353087 9.763646 9.816082 10.006317 6.200698 0.000000 5.290879 7.598967 9.453583 5.699979 4.776054 6.391477 5.575060 7.132803 3.906863 3.432793 6.916601 7.545849 8.164721 8.307328 7.104470 3.454283 2.171240 9.053228 8.218143 2.182904 1.095590 9.572341 10.044142 6.105424 5.914245 5.242612 7.679938 6.905319 9.157450 6.530102 7.936712 7.647076 4.350683 2.508858 9.470947 9.640175 9.390514 7.909403 2.498522 0.000000 5.250573 4.820399 3.419139 5.032950 6.274832 4.767207 6.792873 4.021126 6.567796 7.125486 6.279763 3.431371 2.670779 2.190729 5.260693 7.525657 8.494469 4.626930 3.831383 8.809223 9.236882 1.096206 2.165451 5.556832 6.778036 7.878727 6.825803 6.763390 2.325190 6.307984 5.402192 4.813653 7.443280 9.084412 4.018684 4.493662 5.658211 4.929334 9.621209 10.299664 0.000000 6.247315 7.014339 2.094410 6.548041 7.822519 5.380734 8.651978 5.943474 7.416114 8.311930 8.393176 3.873656 4.650573 3.466316 6.046814 7.987695 9.597882 7.052815 3.295400 9.302972 10.029504 2.178444 1.096130 5.749167 8.642168 9.714640 9.073686 8.813648 4.673661 7.126945 5.825295 5.997781 7.594349 10.360043 6.477314 6.903665 8.109526 4.169926 9.897065 11.069594 2.503261 0.000000 0.3624075 0.2366597 0.1568735 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 263 263 263 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 15576 NPrTT= 79941 LenC2= 13973 LenP2D= 44872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -936.163488363364 -936.249901766038 -0.086413402675 -936.410245512064 -0.160343746026 -935.873434544453 0.536810967611 -936.444148463943 -0.570713919491 -936.500516193490 -0.056367729546 -936.501588323323 -0.001072129833 -936.501670009655 -0.000081686333 -936.501684264245 -0.000014254590 -936.501661876511 0.000022387734 -936.501661428697 0.000000447814 -936.501662571825 -0.000001143127 -936.501662832786 -0.000000260961 -936.501662880943 -0.000000048157 -936.501662884778 -0.000000003835 -936.501662885071 -0.000000000293 -936.501662885035 0.000000000036 -936.501662885113 -0.000000000078 -936.501662885 18 9.330518923146e+02 -5.936607271501e+03 2.186742242119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.68666367e-01 -1.99549937e+00 -6.52147444e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014955231 0.030064131 -0.002540953 -0.008989427 0.004278758 0.005073902 0.003375272 0.016924352 -0.001527974 -0.019440565 -0.010898735 -0.009275896 -0.009416955 -0.018479078 0.007784512 0.002601793 0.002635012 0.000143596 0.002898350 -0.001809898 0.001712562 -0.018697122 -0.028137319 -0.002076174 0.009129261 0.018653457 -0.010125804 -0.021838064 -0.009553316 0.007948591 -0.001202050 0.012382266 0.000518935 -0.002168863 0.015892067 -0.000585250 0.043953604 0.003419646 -0.001024188 -0.018299207 -0.037642278 -0.006484573 -0.000520222 -0.005381684 -0.007450557 0.008154217 0.003103977 -0.004403575 -0.006404649 -0.004788465 0.003230895 0.005049365 0.009489431 0.001046119 -0.002021579 0.010804459 -0.001034573 0.012230909 0.017997357 -0.007670581 -0.016271891 -0.016110748 0.007990912 0.007746114 -0.003881699 0.002478639 0.015704883 -0.000921098 0.008697662 -0.001167356 0.006421800 0.001376365 -0.000441890 -0.005641692 0.007947537 -0.006242486 -0.002298297 -0.000764592 0.004826969 -0.005471940 0.002011600 -0.006929137 0.000180283 -0.007922526 0.002708483 -0.005549006 0.002934193 -0.005697954 0.001614852 -0.002271972 0.004023216 0.003874190 -0.001108151 0.002109930 -0.005717356 0.002041365 0.004747758 0.005193193 -0.002399698 -0.003684569 -0.004939289 0.002516579 0.008522881 -0.002704617 0.005662168 0.007526686 0.000217862 -0.005595911 -0.005965967 -0.000355384 0.000219619 -0.005491963 0.006153875 -0.003775909 -0.000900205 0.005838131 -0.000666461 -0.005804532 0.001375432 0.001523575 0.000214873 -0.005631491 0.001279134 0.007116856 -0.000601140 0.004566857 0.043953604 0.009860264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.522650043396 -936.522700964316 -0.000050920920 -936.522700679050 0.000000285266 -936.522701187796 -0.000000508746 -936.522701277404 -0.000000089608 -936.522701289365 -0.000000011961 -936.522701289724 -0.000000000359 -936.522701289782 -0.000000000058 -936.522701289843 -0.000000000060 -936.522701290 9 9.317693144672e+02 -5.889790336195e+03 2.164056576031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645359. IVT= 237858 IEndB= 237858 NGot= 2818572288 MDV= 2168659350 LenX= 2168659350 LenY= 2168587085 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.047297 -14.034868 -13.981452 -9.961436 -9.957103 -9.947274 -9.940430 -9.938943 -9.938116 -9.926685 -9.923094 -9.921624 -9.913845 -9.912917 -9.906272 -9.905979 -9.904817 -9.902977 -9.902297 -9.901448 -9.898375 -9.895294 -9.891076 -0.910403 -0.879266 -0.848962 -0.778503 -0.752957 -0.743422 -0.727258 -0.701214 -0.687372 -0.671051 -0.654003 -0.642359 -0.636713 -0.605353 -0.577499 -0.565515 -0.551221 -0.548535 -0.530747 -0.506727 -0.487417 -0.465799 -0.463542 -0.453987 -0.441779 -0.429999 -0.421960 -0.417820 -0.411162 -0.400075 -0.395925 -0.391921 -0.385375 -0.382072 -0.376124 -0.371277 -0.362156 -0.356828 -0.348424 -0.343151 -0.339334 -0.335995 -0.332814 -0.324037 -0.320577 -0.311968 -0.309414 -0.296039 -0.293445 -0.277376 -0.252980 -0.241115 -0.225506 -0.200073 -0.190213 -0.178102 -0.164666 -0.076503 -0.037828 -0.035730 -0.014180 0.003034 0.052824 0.063919 0.072199 0.079115 0.083690 0.090231 0.094658 0.098902 0.105030 0.109737 0.117611 0.124850 0.127560 0.129720 0.133273 0.134177 0.142679 0.148296 0.150565 0.154320 0.158050 0.164756 0.170093 0.172714 0.173873 0.178020 0.181177 0.184186 0.197964 0.201299 0.204735 0.213134 0.217843 0.222421 0.224402 0.231368 0.236396 0.240057 0.243822 0.258345 0.264039 0.266255 0.274493 0.280047 0.284826 0.292908 0.296962 0.305998 0.310636 0.313475 0.320820 0.323758 0.326172 0.332721 0.338301 0.344638 0.348326 0.352794 0.354820 0.365338 0.365588 0.367734 0.370600 0.373778 0.378608 0.381247 0.387977 0.394736 0.399329 0.404376 0.409009 0.413581 0.421216 0.428881 0.433772 0.440011 0.442311 0.453725 0.462781 0.470799 0.474802 0.477888 0.487953 0.499676 0.503910 0.518479 0.521124 0.528988 0.537108 0.550432 0.564804 0.572570 0.580852 0.589338 0.598528 0.603407 0.610921 0.620328 0.631464 0.634333 0.640900 0.652151 0.657657 0.688634 0.709952 0.712438 0.725471 0.738128 0.763585 0.775806 0.788526 0.816995 0.826224 0.835614 0.856580 0.876343 0.888596 0.905039 0.918108 0.934029 0.940209 0.949345 0.953952 0.958588 0.976406 0.984338 0.996483 1.029750 1.040229 1.048005 1.054041 1.071867 1.082964 1.094812 1.100239 1.111716 1.124089 1.132644 1.137800 1.153902 1.158367 1.173466 1.188372 1.194689 1.203001 1.232323 1.233157 1.247058 1.255092 1.273771 1.311919 1.337033 1.344310 1.388979 1.407369 1.441770 1.467951 1.505186 1.541447 1.649600 22.297505 22.438840 22.497947 22.527642 22.542518 22.561221 22.580800 22.588002 22.603416 22.629139 22.645094 22.653582 22.675341 22.692178 22.704478 22.716826 22.749431 22.774866 22.780295 22.837789 31.535849 31.538193 31.580933 22.044725 22.047239 22.046728 15.955523 15.957820 15.958892 15.951938 15.957389 15.952884 15.954585 15.953974 15.955366 15.956451 15.953009 15.954571 15.952197 15.952226 15.954969 15.956366 15.953556 15.956239 15.953171 15.956015 1.775365 1.814745 1.811778 1.524057 1.526966 1.663414 1.498934 1.624712 1.590886 1.665172 1.612381 1.655088 1.570515 1.458161 1.529421 1.604504 1.572829 1.503195 1.467665 1.466282 1.346087 1.354147 1.398309 1.217900 1.227387 1.248328 1.407937 1.330827 1.295090 1.210916 1.149554 1.287307 1.267916 1.327205 1.191702 1.377445 1.267224 1.205488 1.156608 1.349150 1.291033 1.145723 1.238061 1.403086 1.361623 1.167958 1.411918 1.405871 1.449731 1.262184 1.325802 1.196070 1.214089 1.407580 1.835254 1.528795 1.451453 1.581960 1.468208 1.544710 1.594238 1.542067 1.688923 1.399617 1.190925 1.314587 1.419089 1.702183 1.241489 1.405405 1.196898 1.348814 1.508566 1.380020 1.383026 1.216281 1.228963 1.556280 1.103490 1.215358 1.350581 1.135596 1.155970 1.241962 1.111664 1.368382 1.265166 1.561846 1.271142 1.515299 1.261650 1.707160 1.367933 1.264165 1.519893 1.421896 1.671384 1.475220 1.483287 1.588855 1.242206 1.432063 1.770699 1.122067 1.517248 1.228510 1.504611 1.328523 1.515689 1.503332 1.776278 1.689850 1.631969 1.621858 1.987701 1.858599 1.682859 1.909860 1.773945 1.763149 1.482075 1.950269 2.212127 2.056856 1.780082 1.758112 2.047723 2.007030 2.035239 1.928908 1.639789 1.981829 1.717837 2.025224 2.055332 2.220110 1.900294 2.216479 1.887398 2.215027 1.869891 2.047668 2.207268 2.085690 2.041295 1.996682 1.964822 1.970344 1.882675 1.866311 2.146571 2.221458 2.083168 2.671555 2.244893 2.249803 2.019316 2.617848 2.019974 2.547689 2.943461 2.759502 1.970712 2.588746 2.184550 2.213066 2.362142 2.771890 2.135543 2.274336 2.533892 2.356775 2.451262 2.424648 2.365046 2.463911 2.545947 2.637159 2.847627 2.535220 2.862076 2.821969 2.918622 2.942386 2.875469 3.000768 2.855754 2.936156 2.927757 2.718462 2.786734 2.845944 2.754946 2.809494 2.764415 2.738852 2.760883 2.807462 2.727518 2.726936 2.710866 2.591874 2.777691 2.831386 2.884130 2.749132 2.885954 2.798090 2.922173 2.862379 3.014441 2.998637 3.139250 2.814120 2.994991 2.872963 3.063201 3.054697 2.894782 3.677581 4.058420 4.166698 57.411415 57.408795 57.408009 57.404348 57.403405 57.403542 57.405519 57.407519 57.400920 57.406720 57.398607 57.393128 57.399683 57.401513 57.400892 57.397732 57.393563 57.388465 57.388246 57.394372 80.069685 80.070024 80.071566 9.317693144672D+02 PT4710.800S 2017-08-31T13:45:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.239493 -0.190133 0.021536 0.067732 0.208553 -0.317329 -0.541300 0.354026 0.195579 0.166379 -0.415870 0.410304 -0.498038 0.364182 -0.715390 -0.379767 -0.443286 -0.658436 -0.570203 -0.240548 -0.258180 -0.355248 -0.387995 0.213105 0.232102 0.223925 0.219820 0.229797 0.224997 0.234342 0.235061 0.246256 0.230560 0.235121 0.239047 0.237484 0.231864 0.250404 0.228067 0.228329 0.239247 0.243400 0.00000 -9.94727 -9.94043 -9.93894 -9.93812 -9.92669 -9.92309 -9.92162 -9.91385 -9.91292 -9.90627 -9.90598 -9.90482 -9.90298 -9.90230 -9.90145 -9.89838 -9.89529 -9.89108 -0.91040 -0.87927 -0.84896 -0.77850 -0.75296 -0.74342 -0.72726 -0.70121 -0.68737 -0.67105 -0.65400 -0.64236 -0.63671 -0.60535 -0.57750 -0.56552 -0.55122 -0.54854 -0.53075 -0.50673 -0.48742 -0.46580 -0.46354 -0.45399 -0.44178 -0.43000 -0.42196 -0.41782 -0.41116 -0.40008 -0.39592 -0.39192 -0.38537 -0.38207 -0.37612 -0.37128 -0.36216 -0.35683 -0.34842 -0.34315 -0.33933 -0.33599 -0.33281 -0.32404 -0.32058 -0.31197 -0.30941 -0.29604 -0.29345 -0.27738 -0.25298 -0.24112 -0.22551 -0.20007 -0.19021 -0.17810 -0.16467 -0.07650 -0.03783 -0.03573 -0.01418 0.00303 0.05282 0.06392 0.07220 0.07911 0.08369 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15917 0.83095 0.81885 0.75721 0.98942 0.96886 1.12514 0.14084 0.11077 0.36980 1.15911 0.83117 0.80882 0.72840 0.93700 0.93607 1.21024 0.06852 0.07662 0.42480 1.15980 0.83031 0.89249 0.74685 0.96688 1.09185 0.85213 0.04532 0.17413 0.24384 1.17424 0.81374 0.74802 0.40594 0.93571 0.81452 0.86454 -0.00278 -0.01666 0.19565 1.17425 0.81384 0.74023 0.40765 0.88986 0.90174 0.83446 -0.04611 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[X(C20H19N3)] -1.0051174 -2.0905029 -0.5806749 @ -0.000122573 -0.000039232 -0.000112742 0.000046271 -0.000005943 0.000061831 -0.000014515 0.000034924 0.000002143 0.000161959 0.000019397 0.000055414 -0.000029131 0.000027532 0.000026857 0.000016012 0.000022816 0.000071151 -0.000058275 -0.000018005 -0.000011117 -0.000112432 0.000076331 -0.000091879 0.000061748 -0.000041257 0.000026044 0.000045739 -0.000041557 -0.000032165 -0.000055040 -0.000037631 -0.000020583 -0.000036409 -0.000012773 -0.000020514 -0.000007256 0.000051182 0.000068477 0.000038346 -0.000033298 -0.000036473 0.000013515 0.000013735 0.000015646 -0.000036557 0.000035601 0.000002016 -0.000031339 0.000013340 -0.000006179 0.000041554 -0.000037525 0.000008991 0.000008559 -0.000006059 0.000003274 0.000029253 0.000000846 -0.000014136 -0.000004931 -0.000021568 -0.000002788 0.000020700 0.000022412 0.000010674 -0.000015327 -0.000060258 0.000022927 0.000000916 -0.000006431 0.000006715 0.000013567 0.000005979 -0.000004549 0.000012740 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AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000156336 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 282.23409999999984 0 1 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18169.inp" -scrdir="/scratch/" chk=000156336-Freq.chk nprocshared=8 mem=21GB #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 000156336 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000041 0.015375 0.003481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.532818e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.4417176327 268 628 268 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746127 0.000000 4.861108 6.699578 0.000000 1.409105 2.402250 5.554066 0.000000 2.296959 2.828159 6.805062 1.403814 0.000000 1.481567 4.515072 3.812987 2.574471 3.718621 0.000000 3.718212 2.507651 7.914175 2.520995 1.503944 5.058225 0.000000 2.568700 1.405955 5.391167 1.465175 2.529478 3.173438 2.975748 0.000000 1.404314 4.640278 5.877063 2.276846 2.312591 2.555759 3.799659 3.699640 0.000000 2.308161 4.234284 6.991488 2.292330 1.437325 3.730982 2.689680 3.703578 1.445242 0.000000 4.126338 1.486081 7.885548 2.763505 2.456094 5.178396 1.544903 2.512930 4.623566 3.825007 0.000000 2.503653 4.630041 2.470511 3.189635 4.491093 1.521425 5.660652 3.235268 3.711976 4.755326 5.641924 0.000000 3.133224 2.438058 4.354120 2.544817 3.803494 3.139093 4.337777 1.398409 4.468633 4.803836 3.797242 2.585373 0.000000 3.123844 3.829588 2.902010 3.173338 4.524897 2.596916 5.378484 2.581269 4.472050 5.185204 5.092075 1.435930 1.456246 0.000000 2.500887 4.668293 4.650268 3.191412 4.305782 1.554090 5.476208 3.524896 3.472806 4.465216 5.260809 2.548094 3.509188 3.260444 0.000000 2.556301 6.045727 6.210163 3.665508 3.662602 3.170735 5.106262 5.048242 1.413826 2.495817 6.001426 4.363947 5.667095 5.409603 4.061936 0.000000 3.644708 5.442307 8.202930 3.699703 2.630781 4.989164 3.435360 5.074490 2.475549 1.421790 4.772895 6.065839 6.209873 6.572885 5.693190 2.884598 0.000000 5.034682 1.466649 7.153095 3.775594 4.285165 5.567435 3.779281 2.488222 6.047096 5.695709 2.537366 5.395416 2.857590 4.294544 5.588032 7.440198 6.890358 0.000000 3.639212 6.002094 1.365746 4.516294 5.737305 2.518053 6.966008 4.616488 4.606148 5.800684 7.034260 1.413740 3.835928 2.453114 3.488394 4.907229 6.997583 6.689374 0.000000 3.773547 6.909536 7.535348 4.639904 4.233762 4.561212 5.496181 6.091139 2.416539 2.827419 6.607808 5.742787 6.869432 6.726418 5.359251 1.409029 2.465835 8.355301 6.262629 0.000000 4.196048 6.659387 8.427604 4.656450 3.838793 5.308383 4.813668 6.104727 2.811581 2.435647 6.094864 6.464904 7.100403 7.223352 6.052779 2.474118 1.406243 8.121136 7.180838 1.428057 0.000000 4.496856 4.852447 2.444945 4.541092 5.844603 3.853745 6.587417 3.790138 5.794619 6.520141 6.233823 2.426355 2.472972 1.432705 4.470031 6.637544 7.881018 4.974887 2.736158 7.956493 8.501449 0.000000 5.164813 6.173327 1.370521 5.520604 6.812182 4.287578 7.713371 5.011516 6.345008 7.266516 7.500825 2.777875 3.774501 2.470161 5.003822 6.936558 8.562957 6.374408 2.314683 8.267993 8.992608 1.404543 0.000000 2.073782 5.542190 3.903185 3.413976 4.342184 1.104914 5.785789 4.213372 2.599219 3.991224 6.094174 2.129549 4.190989 3.463771 2.163408 2.679069 5.050892 6.646325 2.538374 4.075750 5.070779 4.552800 4.689698 0.000000 4.255446 2.845523 8.053092 3.078927 2.173400 5.601780 1.109064 3.363001 4.337371 3.230393 2.188826 5.987428 4.581959 5.592296 6.223732 5.609983 3.850066 3.913715 7.220978 5.950626 5.214689 6.657763 7.772996 6.311067 0.000000 4.426236 3.449237 8.886354 3.389033 2.167702 5.800558 1.106275 3.986197 4.229620 2.928740 2.175205 6.574110 5.373580 6.399100 6.109135 5.393249 3.253683 4.639745 7.868096 5.537337 4.640285 7.649783 8.754533 6.436628 1.783941 0.000000 5.201645 2.103097 8.751209 3.817519 3.424455 6.243755 2.189732 3.391790 5.669976 4.764657 1.103652 6.603831 4.540076 5.913101 6.305987 7.041381 5.567172 2.570336 7.986347 7.569774 6.938197 6.929934 8.250341 7.176909 2.473211 2.564822 0.000000 4.210876 2.143249 8.175940 3.016804 2.764972 5.154077 2.174650 2.923660 4.661423 3.947343 1.112194 5.826378 4.177641 5.417181 4.940577 5.963309 4.853230 3.102991 7.234304 6.560427 6.093927 6.642747 7.878695 6.043814 3.091370 2.439871 1.791930 0.000000 4.216496 2.620078 4.846643 3.494491 4.631287 4.181745 4.887461 2.128433 5.533875 5.759280 4.097566 3.482443 1.094645 2.141403 4.383923 6.756166 7.144171 2.425428 4.586144 7.939770 8.108561 2.588288 3.988950 5.231157 5.035931 5.925308 4.620994 4.531159 0.000000 2.712064 5.020908 5.639995 3.420652 4.241301 2.197112 5.420174 4.035474 3.286256 4.197896 5.310664 3.502136 4.333736 4.261489 1.104686 3.731604 5.264132 6.068980 4.402123 4.876596 5.535619 5.533908 6.073114 2.515017 6.287035 5.869006 6.371317 4.822794 5.226451 0.000000 3.446328 5.599361 4.383991 4.230940 5.388421 2.188411 6.565794 4.431372 4.374527 5.486216 6.295510 2.795555 4.137639 3.606570 1.103893 4.739049 6.674536 6.374633 3.344443 6.057057 6.903796 4.563085 4.854810 2.477572 7.285343 7.212414 7.315395 5.963243 4.905170 1.795460 0.000000 2.834217 3.930916 4.945359 3.021247 4.202871 2.205573 5.135217 2.939658 3.980737 4.702088 4.632454 2.814889 2.893666 3.010304 1.102905 4.833608 6.010542 4.688839 3.955180 6.087373 6.589031 4.211082 4.998071 3.091977 5.890118 5.820468 5.606497 4.293697 3.616961 1.794804 1.787144 0.000000 2.906216 6.617340 5.674969 4.225171 4.511679 2.986180 5.999782 5.473708 2.200851 3.498374 6.754146 4.103221 5.854703 5.343856 3.872492 1.094908 3.979319 7.938525 4.375637 2.175488 3.463376 6.466877 6.568219 2.161257 6.503255 6.371334 7.825572 6.685821 6.946586 3.633600 4.315310 4.806390 0.000000 4.500736 5.607975 9.089858 4.267094 2.977345 5.911620 3.286787 5.504742 3.475831 2.192666 4.712408 6.925725 6.743347 7.276472 6.549717 3.980448 1.095885 6.998141 7.927008 3.460608 2.177867 8.568964 9.345992 6.072650 3.593776 2.824013 5.328912 4.842859 7.587376 6.114084 7.575478 6.740564 5.075104 0.000000 5.331994 2.134281 6.818155 4.153525 4.743984 5.799882 4.315769 2.811040 6.393286 6.115499 3.341291 5.356849 2.812683 4.108583 6.031548 7.763549 7.326348 1.107983 6.532929 8.715774 8.528675 4.525347 5.909504 6.854971 4.201018 5.271495 3.343208 4.073611 2.168868 6.646515 6.751003 5.197468 8.213060 7.460369 0.000000 5.300930 2.149703 7.061767 4.189344 4.899701 5.577352 4.574374 2.836047 6.428798 6.251265 3.218061 5.377439 2.897076 4.257914 5.335832 7.774750 7.508542 1.110390 6.640793 8.783883 8.671224 4.867671 6.253838 6.681212 4.875834 5.385828 3.345876 3.456066 2.309707 5.861419 5.999174 4.324275 8.166860 7.703202 1.793143 0.000000 5.846577 2.104301 8.242669 4.504081 4.727416 6.513622 3.884022 3.392610 6.718654 6.163112 2.562779 6.445894 3.939878 5.382262 6.487946 8.128489 7.223059 1.101259 7.758963 8.923175 8.531497 6.056334 7.456297 7.576477 3.956622 4.567028 2.125712 3.129922 3.513516 6.854571 7.317787 5.580534 8.719827 7.168644 1.786330 1.790842 0.000000 3.859069 6.749493 2.085550 4.979997 6.082323 2.700475 7.431219 5.344016 4.556314 5.888568 7.639346 2.174692 4.747152 3.450087 3.662835 4.533746 6.952913 7.567747 1.098739 5.840648 6.920356 3.834551 3.294408 2.249810 7.740266 8.244610 8.646352 7.763106 5.580245 4.393609 3.412003 4.381919 3.804804 7.956179 7.485959 7.533654 8.613787 0.000000 4.700741 7.979379 8.027709 5.675681 5.327629 5.286054 6.586757 7.111706 3.412906 3.922929 7.695965 6.442755 7.810612 7.541443 6.051131 2.167164 3.448657 9.417831 6.777552 1.095687 2.184454 8.713611 8.887799 4.620474 7.024863 6.591811 8.660258 7.615713 8.894125 5.534196 6.616629 6.880348 2.494641 4.353087 9.763645 9.816082 10.006317 6.200698 0.000000 5.290879 7.598967 9.453583 5.699979 4.776055 6.391477 5.575061 7.132803 3.906862 3.432793 6.916602 7.545849 8.164721 8.307329 7.104471 3.454283 2.171241 9.053228 8.218143 2.182904 1.095590 9.572340 10.044142 6.105424 5.914245 5.242612 7.679938 6.905319 9.157451 6.530103 7.936712 7.647077 4.350683 2.508858 9.470947 9.640175 9.390514 7.909403 2.498522 0.000000 5.250573 4.820399 3.419139 5.032950 6.274831 4.767207 6.792873 4.021126 6.567797 7.125486 6.279762 3.431371 2.670779 2.190730 5.260693 7.525657 8.494469 4.626930 3.831383 8.809223 9.236882 1.096206 2.165451 5.556832 6.778037 7.878727 6.825803 6.763389 2.325190 6.307984 5.402192 4.813653 7.443281 9.084412 4.018684 4.493661 5.658211 4.929334 9.621209 10.299664 0.000000 6.247315 7.014339 2.094410 6.548040 7.822519 5.380735 8.651979 5.943474 7.416115 8.311931 8.393176 3.873656 4.650573 3.466317 6.046815 7.987696 9.597882 7.052815 3.295401 9.302973 10.029504 2.178444 1.096130 5.749168 8.642168 9.714640 9.073687 8.813648 4.673661 7.126945 5.825296 5.997781 7.594350 10.360044 6.477314 6.903665 8.109526 4.169926 9.897066 11.069594 2.503261 0.000000 C20H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.23409999999984 AuxInfo=1/0/N:15,18,21,20,17,16,22,7,23,11,13,19,6,14,10,5,12,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:42NNN2C3C3CCC3C3C3CC3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s5;s2s4;s1;s5s9;s2s7;s6;s8;s12s13;s6;s9;s10;s2;s3s12;s16;s17s20;s14;s3s22;s6;s7;s7;s11;s11;s13;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3624074 0.2366597 0.1568735 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= 15576 NPrTT= 79941 LenC2= 13973 LenP2D= 44872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.59D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -936.206551617248 -936.318910070350 -0.112358453102 -936.417471292638 -0.098561222288 -935.820123668020 0.597347624618 -936.460581019125 -0.640457351105 -936.521351453145 -0.060770434019 -936.522595699689 -0.001244246545 -936.522654431625 -0.000058731935 -936.522677673275 -0.000023241651 -936.522680592452 -0.000002919176 -936.522722083388 -0.000041490937 -936.522722353803 -0.000000270415 -936.522722393831 -0.000000040028 -936.522722808663 -0.000000414831 -936.522722837766 -0.000000029103 -936.522722838989 -0.000000001223 -936.522722839144 -0.000000000156 -936.522722839216 -0.000000000071 -936.522722839209 0.000000000007 -936.522722839 19 9.317692074785e+02 -5.889790036500e+03 2.164056388550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645803. IVT= 238302 IEndB= 238302 NGot= 2818572288 MDV= 2168658906 LenX= 2168658906 LenY= 2168586641 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419904. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.29D+03 2.82D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.59D+02 2.53D+00. 126 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 1.54D+00 6.97D-02. 126 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.20D-03 2.03D-03. 86 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.22D-07 4.89D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.02D-11 2.92D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.17D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 603 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.649 -5.039 291.603 -3.262 -0.094 132.148 750.620 -55.305 625.330 -6.613 0.663 223.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3963.800S 2017-08-31T13:53:26.000+02:00 -14.04731 -14.03487 -13.98145 -9.96144 -9.95710 -9.94727 -9.94044 -9.93894 -9.93812 -9.92669 -9.92310 -9.92163 -9.91385 -9.91292 -9.90627 -9.90598 -9.90482 -9.90298 -9.90229 -9.90145 -9.89837 -9.89530 -9.89108 -0.91041 -0.87927 -0.84896 -0.77850 -0.75295 -0.74342 -0.72726 -0.70122 -0.68737 -0.67105 -0.65400 -0.64236 -0.63671 -0.60535 -0.57750 -0.56552 -0.55122 -0.54854 -0.53075 -0.50673 -0.48742 -0.46580 -0.46354 -0.45399 -0.44178 -0.43000 -0.42196 -0.41782 -0.41116 -0.40008 -0.39592 -0.39192 -0.38538 -0.38207 -0.37612 -0.37128 -0.36216 -0.35683 -0.34842 -0.34315 -0.33933 -0.33600 -0.33281 -0.32404 -0.32058 -0.31197 -0.30942 -0.29604 -0.29345 -0.27738 -0.25298 -0.24112 -0.22551 -0.20008 -0.19021 -0.17810 -0.16467 -0.07650 -0.03783 -0.03573 -0.01418 0.00303 0.05282 0.06392 0.07220 0.07911 0.08369 0.09023 0.09466 0.09890 0.10503 0.10974 0.11761 0.12485 0.12756 0.12972 0.13327 0.13418 0.14266 0.14829 0.15057 0.15432 0.15804 0.16475 0.17009 0.17271 0.17387 0.17801 0.18117 0.18418 0.19795 0.20130 0.20473 0.21313 0.21784 0.22242 0.22440 0.23136 0.23640 0.24006 0.24382 0.25834 0.26404 0.26627 0.27449 0.28004 0.28483 0.29290 0.29696 0.30601 0.31064 0.31348 0.32082 0.32375 0.32617 0.33272 0.33830 0.34464 0.34831 0.35279 0.35481 0.36533 0.36558 0.36773 0.37061 0.37377 0.37861 0.38124 0.38799 0.39473 0.39933 0.40438 0.40900 0.41359 0.42120 0.42888 0.43377 0.44001 0.44231 0.45371 0.46278 0.47080 0.47480 0.47789 0.48796 0.49970 0.50391 0.51847 0.52112 0.52900 0.53710 0.55042 0.56480 0.57257 0.58084 0.58934 0.59851 0.60340 0.61093 0.62033 0.63146 0.63432 0.64090 0.65214 0.65765 0.68864 0.70994 0.71243 0.72546 0.73811 0.76356 0.77580 0.78851 0.81700 0.82621 0.83562 0.85656 0.87634 0.88859 0.90503 0.91811 0.93402 0.94021 0.94934 0.95395 0.95859 0.97641 0.98434 0.99647 1.02976 1.04021 1.04800 1.05404 1.07186 1.08297 1.09482 1.10024 1.11171 1.12409 1.13264 1.13780 1.15389 1.15837 1.17345 1.18837 1.19468 1.20302 1.23233 1.23315 1.24707 1.25509 1.27377 1.31190 1.33703 1.34430 1.38899 1.40737 1.44178 1.46795 1.50517 1.54144 1.64959 22.29750 22.43884 22.49795 22.52764 22.54252 22.56122 22.58080 22.58800 22.60342 22.62914 22.64509 22.65358 22.67534 22.69218 22.70448 22.71682 22.74943 22.77486 22.78029 22.83779 31.53585 31.53819 31.58093 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.270867 -0.180789 -0.003578 0.066813 0.207474 -0.333892 -0.515375 0.357774 0.195187 0.171929 -0.420468 0.379634 -0.490329 0.419937 -0.700630 -0.370509 -0.430571 -0.651929 -0.543368 -0.237287 -0.254463 -0.362516 -0.367275 0.208829 0.231319 0.220060 0.214278 0.231206 0.224720 0.229785 0.232683 0.243167 0.230391 0.233201 0.240525 0.234248 0.221439 0.238407 0.222257 0.221917 0.220496 0.236168 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N N N C C C C C C C C C C C C C C C C C C C C -0.270867 -0.180789 -0.003578 0.066813 0.207474 -0.125062 -0.063996 0.357774 0.195187 0.171929 0.025017 0.379634 -0.265609 0.419937 0.005004 -0.140118 -0.197370 0.044283 -0.304962 -0.015030 -0.032545 -0.142020 -0.131107 0.00000 -9.60881571e-01 2.08889026e+00 6.56069411e-01 3.59649449e+02 -5.03919503e+00 2.91602852e+02 -3.26205362e+00 -9.39854727e-02 1.32148242e+02 -9.0189 -0.0004 -0.0003 0.0003 2.8707 7.7603 44.5110 56.7829 70.7943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4757 56.7333 70.7891 114.0313 123.0582 131.4399 157.1933 169.0550 188.7314 206.5162 232.7293 243.2900 251.0105 278.8402 303.2474 309.6484 333.2688 348.1482 357.2925 411.1674 431.6342 453.2248 488.6062 492.3211 534.7535 554.9206 562.8541 581.7281 592.2810 596.4217 620.3813 640.6675 674.2219 677.0345 715.1474 748.2988 752.0878 757.1493 764.9718 792.1700 796.8864 814.5527 846.2238 850.4528 863.6782 916.8566 921.2161 930.6862 954.9580 959.3995 963.0910 970.8584 992.4004 1009.8754 1015.3562 1036.9435 1048.8344 1064.8128 1078.5497 1095.1587 1107.4682 1132.6169 1154.5983 1171.7704 1175.3681 1178.3750 1202.0497 1224.7519 1225.5189 1245.9647 1263.9569 1274.8858 1298.4742 1311.7695 1319.8726 1323.0762 1335.1091 1345.9556 1370.1766 1380.6775 1383.7205 1399.7500 1408.1637 1415.1208 1445.7233 1449.3673 1455.9008 1462.2996 1465.4415 1467.4834 1473.1349 1479.2564 1484.8998 1493.2301 1500.0955 1529.5781 1545.1543 1572.3812 1576.4185 1602.2985 1622.5537 2935.2880 2943.1026 2969.1547 2991.1048 3010.0195 3029.4099 3036.5455 3058.2322 3090.3539 3095.9121 3099.9792 3102.0208 3119.1514 3124.6173 3133.6253 3142.0720 3145.7017 3147.1408 3163.7378 4.6993 3.6316 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