Gaussian 09 GINC-KIMIK2026 CBGUSER 000145956 EM64L-G09RevD.01 2-Oct-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 284.2267999999998 0 1 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15465.inp" -scrdir="/scratch/" chk=000145956.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 000145956 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 23 4 39 14 21 22 22 23 5 6 24 7 8 9 10 11 16 12 17 15 19 14 25 13 26 13 27 20 18 18 28 29 30 31 32 33 34 35 36 37 38 40 41 42 23 43 44 45 1.4496 0.9803 1.4346 1.4088 1.4159 1.3485 1.3984 1.5113 1.5205 1.1271 1.4103 1.4134 1.4116 1.4007 1.402 1.4963 1.4012 1.494 1.4067 1.4908 1.403 1.0931 1.4006 1.0874 1.4011 1.0875 1.4936 1.4048 1.3926 1.0907 1.1024 1.1006 1.0993 1.1018 1.0968 1.1034 1.089 1.1019 1.0949 1.1047 1.0982 1.1009 1.0987 1.394 1.0721 1.0781 1.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 14 14 21 22 1 1 1 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 15 6 6 14 7 7 13 8 8 13 11 11 12 2 2 10 9 9 18 7 7 7 29 29 30 8 8 8 32 32 33 14 14 15 9 9 9 36 36 37 13 13 13 40 40 41 2 2 23 2 2 3 3 3 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 21 22 22 23 5 6 24 6 24 24 7 8 8 9 10 10 11 16 16 12 17 17 15 19 19 14 25 25 13 26 26 13 27 27 12 20 20 10 18 18 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 36 37 38 37 38 38 40 41 42 41 42 42 23 43 43 3 44 44 21 45 45 110.3249 126.2128 127.0046 106.7822 106.6966 109.9699 108.5691 103.9623 114.7506 111.2643 107.7328 120.094 120.7626 119.1395 122.2055 118.0863 119.6005 120.1691 122.2009 117.6263 120.0574 121.6791 118.2559 119.1952 121.9605 118.8443 120.3109 119.8961 119.7925 120.5708 119.6738 119.7552 120.6336 119.6374 119.7286 119.4274 120.1503 120.4169 119.8284 119.6827 120.4887 121.4729 119.3817 119.1453 113.2608 110.7452 111.635 106.9498 106.8443 107.0727 110.388 112.6973 112.9446 107.2923 105.9605 107.1697 118.908 120.845 120.2457 111.7393 113.4783 110.423 107.815 105.0079 107.953 112.6127 110.6004 112.2277 107.0449 106.9978 107.0412 106.0853 123.2591 130.6506 110.2254 123.4797 126.2898 110.2102 121.0343 128.7555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 21 21 22 22 14 14 22 22 14 14 21 21 23 23 22 22 1 1 6 6 24 24 1 1 5 5 24 24 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 5 11 11 11 5 5 17 17 5 5 5 12 12 12 6 6 19 19 6 6 6 15 15 15 6 6 25 25 7 7 26 26 8 8 27 27 11 11 11 12 12 12 2 2 10 10 9 9 28 28 2 2 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 21 4 4 4 14 14 14 14 21 21 21 21 22 22 22 22 22 22 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 15 15 15 15 19 19 19 19 19 19 14 14 14 14 13 13 13 13 13 13 13 13 20 20 20 20 20 20 18 18 18 18 18 18 18 18 23 23 23 23 5 6 24 10 18 10 18 23 43 23 43 3 44 3 44 2 44 21 45 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 17 12 17 15 19 15 19 14 25 14 25 13 26 13 26 29 30 31 29 30 31 13 27 13 27 32 33 34 32 33 34 18 28 18 28 36 37 38 36 37 38 2 18 2 18 12 20 12 20 11 20 11 20 40 41 42 40 41 42 15 35 15 35 14 35 14 35 3 45 3 45 16.3373 142.6355 -102.8697 35.513 -144.6291 -144.2351 35.6228 -179.932 0.8042 -0.1421 -179.406 179.8369 0.6119 0.0492 -179.1758 0.0649 179.2628 -0.1586 179.8352 -119.195 60.0825 118.0794 -62.6431 -4.5567 174.7208 32.8117 -150.9808 156.2885 -27.504 -79.1913 97.0163 178.9022 -1.8199 -0.387 178.8908 -178.8042 2.2124 0.4801 -178.5033 177.8371 -2.282 1.6852 -178.4339 -177.8836 1.8665 -1.574 178.176 -0.0163 179.8313 -179.3266 0.521 12.0644 -108.0775 132.7156 -168.6402 71.2178 -47.9891 -0.1719 -179.9455 178.846 -0.9277 88.7772 -151.2771 -29.6402 -90.2239 29.7218 151.3587 -0.6075 179.2562 179.5079 -0.6284 46.1355 168.2965 -70.3487 -133.9832 -11.8223 109.5326 -179.7774 0.3658 0.4722 -179.3845 0.3283 179.4928 -179.5191 -0.3547 -0.2338 -179.396 179.5396 0.3774 156.8483 -83.4302 36.03 -23.9956 95.7259 -144.8139 -179.139 1.2652 0.718 -178.8778 -0.5924 179.0059 179.5437 -0.858 0.1874 -179.8059 179.376 -0.6173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14777 LenP2D= 46549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.98D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00240 0.00729 0.00841 0.00851 0.00926 0.01099 0.01224 0.01442 0.01444 0.01476 0.01540 0.01620 0.01721 0.01766 0.01800 0.01863 0.01868 0.01959 0.02007 0.02048 0.02055 0.02061 0.02071 0.02077 0.02084 0.02089 0.02112 0.02123 0.02268 0.03553 0.05058 0.05785 0.07037 0.07041 0.07137 0.07151 0.07187 0.07273 0.07278 0.07379 0.07491 0.09046 0.13861 0.15503 0.15910 0.15942 0.15984 0.15991 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16011 0.16024 0.16029 0.16085 0.16129 0.16245 0.20283 0.20788 0.22486 0.22686 0.23396 0.23449 0.23540 0.23647 0.24419 0.24676 0.24888 0.24980 0.24998 0.25056 0.25235 0.26331 0.28999 0.30682 0.31123 0.32552 0.32943 0.33094 0.33148 0.33269 0.33298 0.33434 0.33490 0.33567 0.33601 0.33725 0.33817 0.33871 0.33970 0.34009 0.34061 0.34253 0.34564 0.34722 0.34902 0.35023 0.35117 0.36152 0.36442 0.36821 0.37734 0.38363 0.39302 0.40340 0.41360 0.41552 0.42111 0.42757 0.43692 0.44752 0.44829 0.44875 0.45020 0.45375 0.45957 0.46069 0.47104 0.50075 0.51303 0.53389 0.53813 RFO step: Lambda=-1.24644179D-06. 1 2 3 0.00174041 0.00000279 0.00000000 0.00000130 0.00000066 0.00000066 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 R47 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 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 2.82357 1.87414 2.71155 2.65973 2.64963 2.54208 2.65983 2.89256 2.89628 2.09802 2.70527 2.70768 2.70445 2.66886 2.67370 2.88052 2.67865 2.87921 2.67796 2.86823 2.67018 2.06789 2.67357 2.07377 2.67118 2.07445 2.86967 2.66892 2.66283 2.07129 2.09253 2.08979 2.08445 2.09321 2.08641 2.07955 2.06904 2.09214 2.08507 2.08322 2.08614 2.09280 2.08697 2.63480 2.05274 2.05371 2.05481 1.87161 2.21550 2.20960 1.85806 1.83629 1.94464 1.87264 1.85787 2.03166 1.88842 1.85946 2.07438 2.12604 2.08264 2.09639 2.09712 2.08685 2.08780 2.13206 2.06330 2.07636 2.14955 2.05700 2.06102 2.13901 2.08310 2.11701 2.07917 2.08659 2.12739 2.07532 2.08047 2.13678 2.06730 2.07908 2.05505 2.11229 2.11569 2.09766 2.09838 2.08714 2.13387 2.07225 2.07703 1.96001 1.95789 1.92476 1.87272 1.87046 1.87358 1.93331 1.93000 1.95361 1.87255 1.86116 1.91025 2.07908 2.10232 2.10173 1.94627 1.93413 1.93615 1.88419 1.85254 1.90797 1.94653 1.93693 1.94635 1.87291 1.88711 1.87055 1.84874 2.13182 2.30173 1.95168 2.14010 2.19033 1.92996 2.11447 2.23875 0.86766 3.11036 -1.18746 0.57816 -2.56381 -2.55575 0.58547 -3.14025 0.04207 -0.00509 -3.10595 3.13490 0.04072 -0.00028 -3.09447 0.00546 3.09801 -0.00880 3.12792 -2.25707 0.86694 1.87138 -1.28780 -0.22048 2.90353 0.98956 -2.23305 -3.10209 -0.04152 -0.99473 2.06584 3.10423 -0.04524 -0.02023 3.11350 -3.09317 0.07425 0.03075 -3.08501 3.10877 -0.02153 0.04773 -3.08258 -3.10947 0.00095 -0.04845 3.06196 0.00248 -3.13855 -3.13155 0.01061 1.11774 -0.99321 -3.08060 -2.03162 2.14062 0.05322 -0.02452 3.12467 3.09261 -0.04139 1.45439 -2.75514 -0.62028 -1.66164 0.41201 2.54688 -0.00941 3.12365 3.12127 -0.02886 0.90596 3.00543 -1.15498 -2.22421 -0.12474 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0.00014 -0.00042 -0.00013 0.00000 0.00035 0.00010 0.00010 -0.00014 -0.00051 0.00007 0.00004 -0.00006 0.00003 0.00042 0.00018 -0.00011 -0.00045 -0.00001 -0.00006 0.00015 0.00010 0.00009 -0.00011 -0.00017 -0.00010 0.00001 0.00017 -0.00019 -0.00005 0.00014 -0.00003 -0.00001 -0.00003 0.00004 0.00486 0.00477 0.00494 -0.00106 -0.00117 -0.00025 -0.00036 -0.00041 -0.00015 -0.00109 -0.00083 0.00078 -0.00049 0.00146 0.00018 -0.00118 0.00015 0.00045 0.00052 -0.00168 -0.00082 -0.00190 -0.00103 -0.00201 -0.00114 0.00065 0.00122 0.00113 0.00171 0.00104 0.00161 0.00043 0.00069 -0.00042 -0.00016 -0.00061 -0.00069 0.00027 0.00018 0.00057 0.00009 -0.00001 -0.00050 -0.00074 -0.00100 -0.00017 -0.00043 0.00034 0.00046 0.00009 0.00021 -0.00183 -0.00155 -0.00162 -0.00157 -0.00129 -0.00137 -0.00003 0.00010 0.00005 0.00019 0.00044 0.00056 0.00079 0.00035 0.00047 0.00070 0.00019 -0.00014 0.00066 0.00032 -0.00072 -0.00088 -0.00091 -0.00121 -0.00137 -0.00140 0.00006 0.00016 0.00032 0.00043 -0.00010 -0.00024 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-0.00017 0.00020 0.00001 0.00020 -0.00024 0.00000 0.00005 -0.00007 0.00007 0.00007 -0.00005 -0.00002 -0.00017 -0.00008 0.00027 -0.00033 0.00000 0.00031 0.00001 -0.00009 0.00002 0.00003 0.00005 -0.00002 0.00003 -0.00016 0.00011 0.00015 0.00002 -0.00016 0.00001 -0.00006 0.00006 -0.00242 -0.00188 -0.00252 -0.00043 -0.00058 -0.00032 -0.00046 -0.00009 0.00031 -0.00019 0.00021 0.00027 0.00001 0.00037 0.00011 -0.00038 -0.00011 0.00026 0.00003 0.00029 0.00019 0.00014 0.00004 0.00009 -0.00001 -0.00089 0.00080 -0.00068 0.00101 -0.00033 0.00136 0.00083 -0.00033 0.00092 -0.00023 -0.00073 -0.00038 -0.00083 -0.00048 0.00123 0.00100 -0.00047 -0.00069 -0.00076 -0.00145 0.00090 0.00021 -0.00053 -0.00039 0.00058 0.00072 -0.00062 -0.00047 -0.00028 -0.00177 -0.00161 -0.00142 0.00034 0.00050 0.00002 0.00017 -0.00038 -0.00035 -0.00043 -0.00004 0.00000 -0.00009 -0.00027 0.00014 -0.00005 0.00036 0.00409 0.00350 0.00402 0.00386 0.00327 0.00379 -0.00073 -0.00058 -0.00003 0.00011 0.00003 0.00015 -0.00011 0.00001 0.00006 -0.00006 -0.00010 -0.00022 0.00046 0.00044 0.00037 0.00058 0.00057 0.00050 -0.00001 0.00048 -0.00016 0.00034 0.00059 0.00010 0.00018 -0.00032 -0.00004 0.00021 -0.00050 -0.00025 0.00141 0.00000 0.00007 -0.00004 -0.00002 -0.00003 -0.00012 -0.00037 -0.00027 -0.00026 0.00006 0.00055 0.00073 -0.00020 0.00025 0.00008 0.00001 0.00014 -0.00009 -0.00007 0.00010 0.00005 -0.00007 0.00003 0.00018 0.00003 0.00007 -0.00007 0.00026 0.00001 -0.00006 0.00017 0.00003 0.00015 0.00002 0.00008 0.00006 0.00024 0.00004 0.00006 0.00008 0.00009 0.00012 0.00005 0.00010 0.00003 0.00010 -0.00063 -0.00019 0.00029 -0.00010 -0.00003 0.00052 -0.00014 -0.00075 0.00015 0.00015 -0.00005 -0.00010 0.00038 -0.00026 -0.00031 0.00051 -0.00005 0.00016 0.00028 -0.00045 0.00003 0.00039 -0.00042 -0.00008 0.00007 0.00001 0.00012 -0.00022 0.00007 0.00007 -0.00011 0.00005 0.00014 0.00005 -0.00020 -0.00012 0.00009 0.00003 -0.00007 0.00011 -0.00004 -0.00003 0.00007 -0.00004 0.00069 -0.00023 0.00001 -0.00059 0.00007 0.00002 0.00055 -0.00014 0.00010 -0.00009 -0.00058 0.00014 0.00011 -0.00012 0.00000 0.00025 0.00010 0.00017 -0.00078 -0.00001 0.00025 0.00016 0.00001 0.00012 -0.00007 -0.00011 -0.00011 0.00004 0.00001 -0.00008 0.00010 0.00016 -0.00019 0.00000 -0.00010 0.00010 0.00244 0.00289 0.00242 -0.00150 -0.00175 -0.00057 -0.00082 -0.00050 0.00016 -0.00128 -0.00062 0.00106 -0.00048 0.00183 0.00029 -0.00157 0.00003 0.00072 0.00054 -0.00139 -0.00063 -0.00176 -0.00099 -0.00192 -0.00115 -0.00024 0.00202 0.00045 0.00271 0.00071 0.00297 0.00126 0.00036 0.00051 -0.00039 -0.00134 -0.00107 -0.00056 -0.00030 0.00180 0.00109 -0.00048 -0.00119 -0.00150 -0.00245 0.00074 -0.00021 -0.00019 0.00007 0.00067 0.00093 -0.00245 -0.00202 -0.00190 -0.00333 -0.00290 -0.00278 0.00031 0.00061 0.00007 0.00037 0.00006 0.00021 0.00036 0.00031 0.00047 0.00061 -0.00009 0.00000 0.00060 0.00069 0.00337 0.00262 0.00311 0.00265 0.00190 0.00239 -0.00067 -0.00042 0.00029 0.00054 -0.00007 -0.00008 -0.00033 -0.00034 0.00001 0.00002 -0.00029 -0.00028 0.00043 0.00045 0.00038 0.00041 0.00043 0.00037 0.00011 0.00044 -0.00014 0.00019 0.00040 0.00006 0.00031 -0.00002 0.00037 0.00056 -0.00037 -0.00018 2.82498 1.87414 2.71163 2.65969 2.64961 2.54204 2.65971 2.89220 2.89601 2.09776 2.70533 2.70823 2.70517 2.66866 2.67394 2.88061 2.67866 2.87934 2.67788 2.86815 2.67027 2.06794 2.67350 2.07381 2.67136 2.07448 2.86974 2.66885 2.66309 2.07130 2.09247 2.08996 2.08448 2.09336 2.08643 2.07963 2.06910 2.09237 2.08510 2.08328 2.08623 2.09289 2.08709 2.63485 2.05283 2.05374 2.05491 1.87098 2.21531 2.20989 1.85796 1.83626 1.94516 1.87250 1.85712 2.03180 1.88857 1.85942 2.07427 2.12642 2.08238 2.09608 2.09764 2.08680 2.08795 2.13234 2.06286 2.07639 2.14994 2.05658 2.06094 2.13909 2.08311 2.11713 2.07895 2.08666 2.12745 2.07521 2.08052 2.13692 2.06735 2.07888 2.05493 2.11238 2.11571 2.09759 2.09849 2.08711 2.13384 2.07233 2.07699 1.96070 1.95766 1.92477 1.87213 1.87053 1.87360 1.93386 1.92986 1.95371 1.87246 1.86058 1.91039 2.07919 2.10220 2.10173 1.94652 1.93423 1.93631 1.88342 1.85252 1.90821 1.94669 1.93694 1.94646 1.87283 1.88700 1.87044 1.84878 2.13183 2.30164 1.95178 2.14026 2.19013 1.92996 2.11437 2.23884 0.87010 3.11325 -1.18504 0.57667 -2.56556 -2.55631 0.58465 -3.14075 0.04223 -0.00637 -3.10657 3.13596 0.04024 0.00155 -3.09418 0.00390 3.09805 -0.00809 3.12847 -2.25846 0.86631 1.86962 -1.28879 -0.22239 2.90238 0.98932 -2.23103 -3.10164 -0.03880 -0.99402 2.06881 3.10549 -0.04488 -0.01972 3.11310 -3.09451 0.07318 0.03019 -3.08530 3.11057 -0.02045 0.04725 -3.08377 -3.11097 -0.00150 -0.04771 3.06175 0.00229 -3.13847 -3.13088 0.01154 1.11529 -0.99523 -3.08250 -2.03495 2.13771 0.05044 -0.02421 3.12527 3.09268 -0.04102 1.45444 -2.75493 -0.61993 -1.66133 0.41248 2.54749 -0.00949 3.12364 3.12188 -0.02817 0.90933 3.00805 -1.15186 -2.22157 -0.12284 2.00043 -3.13338 0.00884 0.04048 -3.10048 0.00435 3.12664 -3.13807 -0.01578 0.00685 -3.11541 3.14050 0.01825 2.71060 -1.48532 0.59878 -0.45097 1.63630 -2.56279 -3.11174 0.04145 0.02923 -3.10077 -0.02893 3.10107 3.12114 -0.03204 0.00906 -3.12704 3.10359 -0.03251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000417 0.000051 0.006907 0.001740 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.821340e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 23 4 39 14 21 22 22 23 5 6 24 7 8 9 10 11 16 12 17 15 19 14 25 13 26 13 27 20 18 18 28 29 30 31 32 33 34 35 36 37 38 40 41 42 23 43 44 45 1.4942 0.9918 1.4349 1.4075 1.4021 1.3452 1.4075 1.5307 1.5326 1.1102 1.4316 1.4328 1.4311 1.4123 1.4149 1.5243 1.4175 1.5236 1.4171 1.5178 1.413 1.0943 1.4148 1.0974 1.4135 1.0978 1.5186 1.4123 1.4091 1.0961 1.1073 1.1059 1.103 1.1077 1.1041 1.1005 1.0949 1.1071 1.1034 1.1024 1.1039 1.1075 1.1044 1.3943 1.0863 1.0868 1.0874 -DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 14 14 21 22 1 1 1 5 5 6 4 4 7 4 4 9 5 5 11 5 5 12 6 6 15 6 6 14 7 7 13 8 8 13 11 11 12 2 2 10 9 9 18 7 7 7 29 29 30 8 8 8 32 32 33 14 14 15 9 9 9 36 36 37 13 13 13 40 40 41 2 2 23 2 2 3 3 3 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 21 22 22 23 5 6 24 6 24 24 7 8 8 9 10 10 11 16 16 12 17 17 15 19 19 14 25 25 13 26 26 13 27 27 12 20 20 10 18 18 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 35 36 37 38 37 38 38 40 41 42 41 42 42 23 43 43 3 44 44 21 45 45 107.2353 126.9389 126.6007 106.4593 105.2117 111.4196 107.2945 106.4479 116.4053 108.1984 106.5394 118.8529 121.8131 119.3264 120.1143 120.1563 119.5677 119.6219 122.158 118.2187 118.9666 123.1599 117.8576 118.0879 122.5564 119.3526 121.2959 119.1274 119.5528 121.8903 118.9073 119.2024 122.4285 118.4476 119.1226 117.7454 121.0252 121.2199 120.1871 120.2284 119.5845 122.262 118.7313 119.005 112.3002 112.1787 110.2804 107.2989 107.1695 107.3483 110.7704 110.5806 111.9337 107.2891 106.6366 109.4492 119.1227 120.4541 120.4201 111.513 110.8176 110.933 107.9564 106.1426 109.3184 111.5278 110.978 111.5175 107.3097 108.1236 107.1747 105.9247 122.1441 131.8792 111.8232 122.6186 125.4964 110.5786 121.1501 128.2707 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 39 39 39 21 21 22 22 14 14 22 22 14 14 21 21 23 23 22 22 1 1 6 6 24 24 1 1 5 5 24 24 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 16 16 5 5 5 11 11 11 5 5 17 17 5 5 5 12 12 12 6 6 19 19 6 6 6 15 15 15 6 6 25 25 7 7 26 26 8 8 27 27 11 11 11 12 12 12 2 2 10 10 9 9 28 28 2 2 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 21 21 21 4 4 4 14 14 14 14 21 21 21 21 22 22 22 22 22 22 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 16 16 12 12 12 12 17 17 17 17 17 17 15 15 15 15 19 19 19 19 19 19 14 14 14 14 13 13 13 13 13 13 13 13 20 20 20 20 20 20 18 18 18 18 18 18 18 18 23 23 23 5 6 24 10 18 10 18 23 43 23 43 3 44 3 44 2 44 21 45 7 8 7 8 7 8 9 10 9 10 9 10 11 16 11 16 12 17 12 17 15 19 15 19 14 25 14 25 13 26 13 26 29 30 31 29 30 31 13 27 13 27 32 33 34 32 33 34 18 28 18 28 36 37 38 36 37 38 2 18 2 18 12 20 12 20 11 20 11 20 40 41 42 40 41 42 15 35 15 35 14 35 14 35 3 45 3 49.7134 178.2107 -68.0362 33.1263 -146.8954 -146.4334 33.5449 -179.9231 2.4105 -0.2916 -177.9581 179.6168 2.3328 -0.0163 -177.3003 0.313 177.5031 -0.5044 179.2167 -129.3204 49.672 107.2222 -73.7855 -12.6324 166.3599 56.6976 -127.9446 -177.7366 -2.3788 -56.9939 118.364 177.859 -2.592 -1.1588 178.3901 -177.2258 4.2544 1.7619 -176.7579 178.1196 -1.2338 2.7345 -176.619 -178.1593 0.0543 -2.776 175.4375 0.1421 -179.8254 -179.4246 0.6079 64.0419 -56.9068 -176.5056 -116.4031 122.6483 3.0495 -1.4047 179.0302 177.1937 -2.3714 83.3301 -157.8581 -35.5396 -95.205 23.6067 145.9253 -0.539 178.9717 178.8358 -1.6535 51.9075 172.1985 -66.1753 -127.4381 -7.147 114.4791 -179.4909 0.5307 2.303 -177.6754 0.2529 179.1482 -179.7796 -0.8844 0.3919 -178.5011 179.9542 1.0612 155.2811 -85.128 34.2855 -25.8622 93.7287 -146.8578 -178.2961 2.3493 1.6823 -177.6723 -1.68 177.6748 178.8106 -1.8346 0.4975 -179.1985 177.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.068285 0.000000 8.312386 2.267840 0.000000 1.449625 4.959144 7.137903 0.000000 2.425283 5.105205 7.136657 1.511329 0.000000 2.411845 3.740737 5.979818 1.520461 2.553439 0.000000 3.511521 5.718351 7.520574 2.531948 1.410349 3.623971 0.000000 3.021608 5.208351 7.187718 2.543035 1.413411 3.175228 2.434777 0.000000 2.834269 4.240861 6.426051 2.567529 3.841148 1.411609 4.950836 4.349712 0.000000 3.655567 2.455338 4.666012 2.505833 2.883259 1.400724 3.727627 3.299339 2.430641 0.000000 4.675052 6.353139 7.933729 3.821093 2.437618 4.813204 1.401972 2.803260 6.181642 4.687015 0.000000 4.319994 5.902250 7.622355 3.827361 2.438243 4.486761 2.802066 1.401207 5.714109 4.356531 2.419305 0.000000 5.009016 6.444955 7.989408 4.334298 2.823123 5.172302 2.434039 2.434580 6.510578 4.959611 1.400589 1.401101 0.000000 4.802216 1.434588 3.653823 3.806859 4.268785 2.431882 5.092497 4.507015 2.806312 1.402989 5.969590 5.482404 6.148466 0.000000 4.213465 3.721994 5.712831 3.844161 4.958145 2.430753 6.036690 5.314527 1.406679 2.789904 7.191983 6.601261 7.444144 2.409210 0.000000 3.985670 6.181575 7.889111 2.966102 2.545031 4.032222 1.496314 3.826150 5.217622 4.231939 2.479916 4.297237 3.780832 5.524769 6.304827 0.000000 3.020960 5.139342 7.198999 2.971572 2.539247 3.125011 3.819315 1.494024 3.923712 3.391099 4.296455 2.485477 3.784667 4.315954 4.737694 5.083759 0.000000 5.035070 2.455103 4.340030 4.341825 5.146361 2.822697 6.113200 5.394413 2.442052 2.437598 7.120048 6.517617 7.305690 1.404818 1.392606 6.452238 4.916131 0.000000 2.595840 5.730882 7.902706 3.011582 4.441416 2.538301 5.536485 5.004388 1.490791 3.811828 6.827184 6.405054 7.204262 4.296430 2.494911 5.685184 4.522957 3.789082 0.000000 6.460105 7.487896 8.771920 5.827890 4.316697 6.624290 3.800603 3.802967 7.964696 6.293587 2.508772 2.512560 1.493606 7.384870 8.839299 4.985772 4.995628 8.600964 8.682298 0.000000 6.527895 1.408819 2.290337 5.378307 5.117088 4.424804 5.590738 4.983323 5.200624 3.051379 5.917712 5.352701 5.814677 2.535914 4.894241 6.255909 5.059100 3.717635 6.671926 6.647353 0.000000 7.318708 1.415857 1.348463 6.203737 6.441795 4.927535 6.958318 6.615972 5.215331 3.728415 7.587477 7.277908 7.743689 2.551026 4.430408 7.255609 6.537702 3.069103 6.668372 8.720549 2.267442 0.000000 7.895879 2.239729 1.398370 6.710636 6.438330 5.728832 6.777649 6.319442 6.416551 4.344314 6.998885 6.560586 6.901918 3.635647 5.937890 7.340390 6.418932 4.634266 7.904744 7.564272 1.394032 2.203929 0.000000 2.039665 5.419089 7.498379 1.127105 2.188618 2.150835 2.634299 3.479164 2.990334 3.061106 4.033308 4.625021 4.853409 4.297028 4.245379 2.447743 4.084421 4.787639 3.246572 6.318664 5.933635 6.533584 7.183442 0.000000 3.996810 2.676110 4.653912 2.690622 2.499078 2.164092 3.057137 2.903414 3.422599 1.093122 3.822342 3.701794 4.106406 2.165018 3.882911 3.687121 3.402977 3.425160 4.698246 5.373210 2.790864 3.976412 4.078518 3.200283 0.000000 5.570815 7.047454 8.453629 4.688611 3.420637 5.696912 2.158077 3.890615 7.064550 5.519556 1.087367 3.404992 2.157704 6.764904 8.064103 2.661554 5.383694 7.953325 7.694268 2.712801 6.568150 8.190002 7.526521 4.702091 4.605063 0.000000 5.035641 6.312317 7.928219 4.698193 3.421806 5.202036 3.889544 2.157097 6.326406 5.015535 3.404843 1.087486 2.157979 5.987304 7.109608 5.384581 2.672176 6.975058 7.019598 2.718395 5.640892 7.674632 6.788502 5.588175 4.426979 4.303286 0.000000 4.868328 4.598638 6.412492 4.725448 5.930924 3.418017 7.034562 6.266363 2.161925 3.880617 8.221236 7.578362 8.467527 3.396745 1.090714 7.246620 5.564646 2.146749 2.684672 9.870752 5.823730 5.109007 6.775144 5.062803 4.973610 9.097863 8.044594 0.000000 3.436591 6.157650 7.989906 2.515469 2.699224 3.572164 2.181107 4.103200 4.560816 4.051223 3.420697 4.867809 4.605689 5.306237 5.700984 1.102438 5.134692 6.031165 4.863497 5.917156 6.471937 7.193615 7.598946 1.659645 3.787643 3.733275 5.939364 6.558473 0.000000 4.806388 5.825525 7.305384 3.593401 3.194310 4.331661 2.148735 4.401283 5.533923 4.226171 2.865606 4.782347 4.167930 5.371566 6.442041 1.100637 5.653013 6.392808 6.194860 5.250214 5.866535 6.764293 6.806776 3.061743 3.578553 2.845673 5.845984 7.413790 1.770382 0.000000 4.618264 7.264126 8.918412 3.834802 3.340971 5.041145 2.158751 4.516595 6.174949 5.317849 2.720158 4.799056 4.074403 6.622245 7.322732 1.099260 5.835076 7.532497 6.483197 5.090941 7.278954 8.326518 8.333179 3.263969 4.753943 2.567578 5.865017 8.231162 1.768069 1.769232 0.000000 3.660351 4.255945 6.258442 3.349075 3.053766 2.998186 4.299133 2.143131 3.729358 2.908371 4.781267 3.009601 4.269501 3.553655 4.240195 5.503183 1.101802 4.176243 4.613572 5.420598 4.168939 5.627310 5.503731 4.448046 3.012847 5.844994 3.100974 5.093383 5.548640 5.890747 6.374268 0.000000 3.797982 6.000798 7.954189 3.974665 3.417368 4.202089 4.575028 2.167890 4.891562 4.446956 4.813721 2.652830 4.036133 5.277169 5.649527 5.926032 1.096825 5.829070 5.356677 5.021308 5.783798 7.383403 7.087402 5.068447 4.407547 5.879995 2.424266 6.395881 6.048844 6.543673 6.572588 1.770714 0.000000 2.247581 5.433624 7.615132 2.613471 2.732140 2.769548 4.118022 2.175967 3.269316 3.459661 4.858672 3.384119 4.574934 4.369911 4.217211 5.177198 1.103378 4.697181 3.596694 5.876294 5.622518 6.786546 7.003761 3.706586 3.749728 5.929733 3.680480 4.929205 4.998984 5.837207 5.922500 1.760678 1.770588 0.000000 6.091459 2.691759 4.078889 5.430807 6.199973 3.911561 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6.758306 6.915754 0.000000 7.264495 1.402125 1.345209 6.259100 6.442672 4.948137 6.955644 6.595220 5.245128 3.733442 7.570462 7.257486 7.732075 2.534561 4.436506 7.275969 6.510950 3.059147 6.721358 8.712141 2.250604 0.000000 7.742408 2.236482 1.407521 6.781502 6.507712 5.759988 7.000906 6.243486 6.466199 4.362257 7.243346 6.540416 7.043023 3.636385 5.966747 7.686970 6.135669 4.646757 7.982522 7.738638 1.394277 2.187308 0.000000 2.098701 5.627438 7.765679 1.110227 2.153383 2.133166 2.588343 3.467296 2.796065 3.225384 3.993962 4.597527 4.840602 4.432875 4.117600 2.420795 4.146809 4.797541 2.893080 6.328477 6.185708 6.744101 7.462010 0.000000 3.876314 2.690085 4.690420 2.739891 2.493717 2.167155 3.219286 2.705812 3.444403 1.094282 3.947941 3.555850 4.118904 2.172391 3.889328 3.993182 3.077423 3.431257 4.747148 5.406550 2.807232 3.985539 4.103793 3.462867 0.000000 5.734307 7.176334 8.579067 4.719238 3.449722 5.677140 2.169606 3.930221 6.946787 5.603555 1.097394 3.417951 2.172766 6.815998 7.939045 2.693406 5.451017 7.907968 7.508358 2.754441 6.951221 8.177014 7.868705 4.663552 4.801203 0.000000 5.056395 6.373176 7.851160 4.753056 3.444184 5.418670 3.918494 2.167203 6.775194 5.088957 3.417960 1.097752 2.171057 6.189880 7.614883 5.441648 2.680107 7.380419 7.578165 2.755979 5.627041 7.655853 6.681170 5.569936 4.220410 4.327678 0.000000 5.011586 4.629240 6.428127 4.733557 6.028030 3.434750 6.897871 6.688965 2.168626 3.892027 8.179148 8.011499 8.699153 3.422301 1.096082 6.784599 6.341040 2.164437 2.712441 10.151820 5.870144 5.115513 6.807419 4.878399 4.985256 8.926791 8.652521 0.000000 3.904683 7.017790 8.908738 3.003635 2.959108 4.118579 2.197872 4.302376 4.869391 4.834011 3.251174 4.890700 4.503566 6.060164 6.078028 1.107318 5.484137 6.610298 4.865791 5.751171 7.417063 8.028255 8.566506 2.187743 4.695676 3.432234 5.970051 6.821218 0.000000 4.303718 5.610405 7.340415 2.943020 2.910732 3.438558 2.195254 4.255518 4.258697 3.761864 3.285809 4.879683 4.524980 4.799143 5.181071 1.105869 5.397252 5.437573 4.718349 5.784357 6.099119 6.476322 7.128951 2.329116 3.624918 3.496388 5.958143 6.005660 1.782514 0.000000 5.241710 6.974885 8.545069 4.070512 3.487692 4.940817 2.169285 4.640239 5.899061 5.191884 2.585057 4.809615 3.999286 6.329955 6.907357 1.103044 6.044084 7.120222 6.235017 4.968126 7.201561 7.858847 8.170327 3.513059 4.768160 2.283267 5.883942 7.752253 1.778759 1.779636 0.000000 3.556809 4.179059 6.069943 3.400568 3.084428 3.262676 4.349507 2.178375 4.344398 2.888988 4.837931 3.086870 4.355718 3.716634 4.907461 5.565284 1.107678 4.657323 5.360770 5.531735 3.826379 5.562558 5.145366 4.497481 2.589301 5.910307 3.184153 5.877933 5.987937 5.577376 6.423768 0.000000 3.858168 5.919455 7.710299 4.103310 3.474110 4.536921 4.632152 2.173258 5.627429 4.467752 4.828845 2.625052 4.031637 5.457602 6.421231 6.023051 1.104083 6.358409 6.331862 5.014224 5.418545 7.297503 6.658658 5.141212 4.030305 5.903519 2.343144 7.340743 6.310686 6.344413 6.800706 1.781254 0.000000 2.218215 5.471281 7.567567 2.761119 2.806746 3.167621 4.206877 2.187455 4.053599 3.558911 4.915134 3.387676 4.618319 4.614381 4.987535 5.306860 1.100451 5.232987 4.590709 5.926713 5.413355 6.860769 6.782217 3.810809 3.524376 5.997835 3.648074 5.828629 5.401930 5.484412 6.268294 1.770850 1.799751 0.000000 6.105270 2.706267 4.074503 5.470624 6.294215 3.938276 7.109606 6.667874 3.462152 3.438015 8.133435 7.765664 8.453890 2.181972 2.178702 7.246408 6.298069 1.094891 4.712499 9.737538 4.010004 2.819667 4.636518 5.874087 4.341434 8.874266 8.266826 2.495193 7.648821 6.400173 8.089283 5.484359 7.220377 6.177230 0.000000 2.983096 6.291445 8.437818 2.882253 4.351870 2.870568 4.940502 5.454406 2.182164 4.198067 6.351628 6.749640 7.161708 4.885413 3.315047 4.498484 5.632810 4.535517 1.107110 8.664954 7.213781 7.203229 8.436740 2.361852 4.937004 6.978244 7.617582 3.558964 4.034904 4.077685 5.496436 5.800211 6.642004 4.955521 5.445995 0.000000 4.000740 6.252967 8.304857 4.099247 5.618433 3.488053 6.413081 6.502958 2.170598 4.622552 7.809202 7.882200 8.481851 4.846778 2.616328 6.102581 6.322684 4.023007 1.103369 9.997597 7.336986 7.001942 8.475879 3.914034 5.592257 8.512054 8.632524 2.330467 5.766326 5.534898 7.110537 6.262104 7.312654 5.564623 4.690950 1.787822 0.000000 2.449805 6.315731 8.542429 3.079916 4.562782 2.950224 5.558275 5.272248 2.171310 4.274967 6.892676 6.667052 7.395927 4.899699 3.229956 5.566570 4.981217 4.476185 1.102392 8.905777 7.124001 7.349130 8.414261 3.153488 5.067823 7.707617 7.344934 3.413925 5.162329 5.291659 6.647016 5.143401 5.880505 4.084486 5.346776 1.766243 1.799296 0.000000 0.991754 6.791536 9.014703 2.023427 2.586641 3.292946 3.545136 3.089793 3.908598 4.374239 4.580759 4.237023 4.893312 5.632406 5.270044 4.093575 3.270539 6.005969 3.697690 6.309213 7.066108 8.096115 8.448619 2.386741 4.485688 5.452047 4.929828 5.955424 3.683456 4.462259 5.080897 4.054811 3.951895 2.572581 7.069772 3.532914 4.749913 3.161627 0.000000 6.902628 8.119081 9.302072 6.412879 4.905514 7.279703 4.630181 4.113303 8.688261 6.939614 3.438614 2.708835 2.180603 8.068806 9.593747 5.944410 5.070838 9.341370 9.414726 1.103939 7.308100 9.256956 8.137294 6.935496 5.944775 3.769823 2.486999 10.655228 6.534893 6.676233 5.936924 5.590151 4.776550 5.950570 10.236075 9.222979 10.495778 9.275108 6.561101 0.000000 7.237273 7.355016 8.279703 6.398052 4.888564 7.050047 4.337341 4.384931 8.475157 6.487489 3.052585 3.115041 2.176387 7.486054 9.239032 5.468000 5.524730 8.828122 9.362090 1.107461 6.547248 8.326978 7.202536 6.823648 5.419162 3.132731 3.240978 10.324319 6.290789 6.028759 5.293571 5.787568 5.511771 6.469328 9.656782 9.135999 10.393255 9.429502 7.057395 1.781199 0.000000 7.095912 8.465847 9.659503 6.400974 4.906526 7.382276 4.128927 4.620448 8.763098 7.145543 2.739460 3.413585 2.180807 8.331653 9.735457 5.111212 5.917260 9.568344 9.392596 1.104376 7.845467 9.524203 8.658730 6.647604 6.174547 2.548261 3.728263 10.779355 5.712248 5.933899 4.811306 6.462212 5.901608 6.679430 10.501479 9.006624 10.459663 9.385181 6.689810 1.787963 1.780005 0.000000 5.793065 2.188109 3.369608 4.985232 4.581833 4.221197 5.314548 4.092685 5.209060 2.919908 5.594423 4.485092 5.241756 2.857104 5.140160 6.278712 3.881596 4.143942 6.645228 6.117996 1.086261 3.286824 2.268499 5.841429 2.430936 6.418250 4.608064 6.140231 7.062660 5.939790 6.904954 2.915112 4.400467 4.597738 4.604072 7.080503 7.345104 6.866795 6.424061 6.413190 5.831934 7.099021 0.000000 7.557782 2.188566 2.165277 6.551573 6.928897 5.161755 7.402569 7.256724 5.198049 4.138542 8.141307 8.021257 8.450684 2.853609 4.213705 7.522152 7.198618 2.917938 6.584815 9.499146 3.290089 1.086776 3.245067 6.903252 4.583922 8.702898 8.504076 4.714703 8.204727 6.617357 8.110873 6.297519 8.059990 7.424527 2.447115 7.060019 6.710727 7.320725 8.424795 10.100756 9.149868 10.252988 4.281062 0.000000 8.522367 3.300457 2.178725 7.587373 7.151846 6.675846 7.592573 6.735411 7.464997 5.273583 7.654164 6.833854 7.303292 4.668742 7.018310 8.377096 6.628585 5.711012 8.975210 7.805461 2.237053 3.219131 1.087358 8.305148 4.873370 8.242610 6.836542 7.868002 9.300498 7.901917 8.787142 5.660395 7.005219 7.378730 5.689575 9.416651 9.507201 9.355832 9.172068 8.128431 7.168521 8.750153 2.793400 4.237608 0.000000 0.3072500 0.1964644 0.1410867 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14718 LenP2D= 46140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.44D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.331026441515 -958.419084461324 -0.088058019810 -958.637374508587 -0.218290047263 -957.696976358795 0.940398149792 -958.641203565127 -0.944227206332 -958.746427449097 -0.105223883970 -958.747114900139 -0.000687451043 -958.747315903353 -0.000201003214 -958.747330576341 -0.000014672988 -958.747363065008 -0.000032488667 -958.747363459249 -0.000000394241 -958.747363506236 -0.000000046987 -958.747363748592 -0.000000242356 -958.747363759804 -0.000000011212 -958.747363760644 -0.000000000840 -958.747363760823 -0.000000000179 -958.747363760816 0.000000000006 -958.747363761 17 9.548108901694e+02 -5.983663413665e+03 2.192908591404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94713787e+00 -6.59126686e-01 8.58526611e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 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 1 1 1 -0.010419128 -0.019235899 0.013440008 0.004478721 0.002925965 -0.000730410 0.010160431 -0.002590402 -0.003869567 0.002867164 -0.004094879 -0.013142721 0.001505958 -0.000398965 -0.008408316 -0.002509078 0.005385687 -0.002575205 0.000179303 -0.001055301 -0.006539797 -0.000389358 -0.001183848 0.007775873 0.002534255 -0.006336906 0.000270838 0.001675180 0.005429433 -0.000530020 -0.000074317 -0.000816224 0.003221365 -0.000021223 -0.001912867 -0.002586149 -0.004962643 0.006102243 -0.000111724 0.006356655 0.009711589 -0.000858030 0.001477261 -0.004009576 -0.000023298 0.001344547 -0.006322666 -0.013528886 0.009096689 -0.011004395 0.011624951 0.006185895 0.004913165 0.000347737 -0.008995467 -0.015715656 0.002063528 -0.006687712 0.010361064 0.001808736 0.010484669 -0.000820324 -0.005550776 -0.017028113 0.011950593 0.008934331 -0.000023275 -0.010580535 -0.001437719 0.003755378 0.008236915 0.010721769 0.000034778 0.000631205 -0.000801706 -0.003112843 0.002443147 -0.004920464 -0.001067727 0.001466494 0.005710645 0.000870859 -0.003247503 0.000628953 -0.001763715 0.002771273 -0.002998174 0.002533388 0.002019353 -0.002878783 -0.003631054 0.001381299 -0.001702177 0.003276569 0.001350854 0.001815943 -0.003619956 0.003410676 0.003152502 0.000569690 0.001761003 0.000056247 0.003510869 0.001894823 0.001512943 -0.000717641 -0.001240512 -0.000193337 0.008066863 -0.001406560 0.000097537 0.001144479 -0.001749880 -0.001840301 -0.008320167 0.003079254 -0.001008124 -0.000292439 -0.000358711 0.004085789 0.001571773 0.004488995 -0.000606030 -0.002416323 0.000160529 -0.003424586 -0.009813128 -0.001842004 0.003871781 0.003204198 -0.004134549 -0.002483598 -0.001020265 0.008182603 0.001608425 0.019235899 0.005628710 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.764355179910 -958.764411538691 -0.000056358781 -958.764410384895 0.000001153795 -958.764411951732 -0.000001566837 -958.764412003101 -0.000000051368 -958.764412022263 -0.000000019163 -958.764412023124 -0.000000000861 -958.764412023205 -0.000000000081 -958.764412023252 -0.000000000047 -958.764412023 9 9.539210546436e+02 -5.934274667959e+03 2.168764269322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767107 -14.064156 -13.982705 -9.966846 -9.959714 -9.946340 -9.929107 -9.924365 -9.923508 -9.922120 -9.919940 -9.918470 -9.917507 -9.914559 -9.914171 -9.912893 -9.911949 -9.901325 -9.900518 -9.900076 -9.895790 -9.889438 -9.882496 -0.937085 -0.933307 -0.824389 -0.790043 -0.780520 -0.725508 -0.712171 -0.708393 -0.695882 -0.674733 -0.650112 -0.636673 -0.626452 -0.614378 -0.598528 -0.562019 -0.556580 -0.529871 -0.523250 -0.514829 -0.508700 -0.493276 -0.467150 -0.453786 -0.430580 -0.427145 -0.417397 -0.405126 -0.399555 -0.392582 -0.389909 -0.385053 -0.379236 -0.377911 -0.372684 -0.370641 -0.366893 -0.362807 -0.361247 -0.359147 -0.357755 -0.346650 -0.343961 -0.328002 -0.324959 -0.321384 -0.316248 -0.306055 -0.297783 -0.295633 -0.282545 -0.259703 -0.237556 -0.227528 -0.216521 -0.213789 -0.211410 -0.208528 -0.199620 -0.059604 -0.051313 -0.041256 -0.037141 -0.004839 0.020522 0.044669 0.069747 0.072840 0.085838 0.086640 0.092626 0.095542 0.096921 0.100545 0.108700 0.119694 0.126008 0.129518 0.133188 0.137874 0.142165 0.143939 0.146357 0.151714 0.153773 0.155320 0.157921 0.160794 0.167140 0.170464 0.174916 0.177895 0.184317 0.187464 0.191893 0.196844 0.208669 0.210297 0.216605 0.226028 0.231188 0.232621 0.241158 0.246739 0.254053 0.260624 0.264317 0.267880 0.269421 0.270723 0.279316 0.289167 0.295559 0.296849 0.307549 0.309542 0.315221 0.322026 0.324656 0.328012 0.330568 0.337955 0.341270 0.351982 0.355707 0.359736 0.367028 0.371538 0.374604 0.379494 0.383738 0.388447 0.389998 0.399372 0.405569 0.406171 0.407231 0.415799 0.419692 0.425824 0.435839 0.438865 0.439915 0.451479 0.457606 0.461139 0.467474 0.475978 0.484459 0.489721 0.495489 0.503033 0.508464 0.517657 0.530114 0.545707 0.558055 0.572971 0.578110 0.585342 0.593251 0.606975 0.618247 0.624609 0.635130 0.639595 0.646081 0.659852 0.662303 0.673862 0.686179 0.722496 0.736546 0.744328 0.771567 0.781891 0.782508 0.804593 0.822067 0.824118 0.840630 0.852428 0.862706 0.879116 0.892181 0.893806 0.900233 0.939925 0.945885 0.947123 0.963973 0.973758 0.983413 1.009337 1.024724 1.037361 1.047904 1.053754 1.065872 1.078758 1.085394 1.090403 1.100583 1.111119 1.116003 1.133384 1.140469 1.148130 1.169944 1.196387 1.204521 1.207091 1.217825 1.230461 1.234423 1.248061 1.272369 1.297819 1.319814 1.336615 1.365481 1.372715 1.411849 1.425154 1.469000 1.496657 1.532738 1.712702 22.291747 22.391400 22.415154 22.483092 22.551072 22.556622 22.583636 22.615841 22.627032 22.640361 22.643027 22.646798 22.659661 22.684218 22.705053 22.711269 22.721630 22.734438 22.803929 22.821241 31.483788 31.527414 41.517839 29.118070 22.044645 22.047827 15.957827 15.955639 15.955317 15.955940 15.953994 15.955165 15.955256 15.955037 15.955849 15.954094 15.953731 15.952118 15.954453 15.955703 15.953573 15.955546 15.953535 15.955955 15.955431 15.955012 1.821388 2.500366 1.848480 1.533431 1.627066 1.564221 1.492498 1.646017 1.580926 1.692387 1.583938 1.359392 1.584982 1.491324 1.564442 1.684683 1.502183 1.561961 1.421177 1.473113 1.400242 1.400888 1.460075 1.131988 1.283931 1.287985 1.371030 1.404957 1.216869 1.220812 1.310462 1.318820 1.421867 1.123695 0.986369 1.237539 1.070994 1.116205 1.392180 1.118976 1.190368 1.131591 1.215161 1.411698 1.123275 1.384732 1.438470 1.523889 1.450959 1.141228 1.869241 1.437016 1.360827 1.834228 1.200649 1.535017 1.492783 1.700852 1.398969 1.501979 1.476089 1.468614 1.404280 1.762044 1.698790 1.477846 1.370495 1.236774 1.429749 1.359077 1.363370 1.133040 1.384537 1.181518 1.315296 1.206632 1.355203 1.632927 1.170824 1.570055 1.247618 1.059838 1.359482 1.319604 1.193489 1.155819 1.156323 0.962956 1.260872 1.325765 1.209646 1.076746 1.119806 1.340988 1.310703 1.825865 1.598008 1.474154 1.283416 1.331184 1.370404 1.207866 1.247900 1.165603 1.206728 1.360469 1.228714 1.560918 1.433716 1.416191 1.561492 1.722518 1.493587 1.749740 1.596693 1.502837 1.581663 1.673111 1.485412 1.701210 1.455559 1.657199 1.677349 1.549303 1.761643 1.740867 2.132045 2.133797 2.087817 1.795670 1.943177 2.160002 1.844986 1.901513 1.795166 1.706642 2.098210 1.782569 1.755847 2.110091 1.915964 2.100251 2.534961 2.560380 2.387456 1.908807 1.939398 1.653071 2.726317 2.234210 1.953979 2.070991 1.866390 1.818316 2.092967 2.143894 2.333654 2.192497 2.409880 2.049717 2.451418 2.832735 2.992997 2.183368 2.716322 2.060712 3.247608 2.165295 2.009916 2.194136 2.344382 2.078126 2.251379 2.245730 2.282643 2.581300 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0.50986 0.26492 0.51110 0.22647 0.51270 0.22569 0.51389 0.23488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H H -0.458830 -0.235312 -0.090666 -0.377786 0.170401 0.359384 0.293414 0.319769 0.308458 -0.570622 -0.607839 -0.599043 0.471440 0.464774 -0.413586 -0.861758 -0.846640 -0.403191 -0.799989 -0.813425 -0.190421 -0.225986 -0.334052 0.235031 0.286239 0.237540 0.239012 0.235535 0.228656 0.241477 0.237920 0.238299 0.218887 0.279564 0.249418 0.212941 0.219185 0.273110 0.345466 0.225318 0.237427 0.225220 0.262424 0.261612 0.251226 0.00000 -1.82447043e+00 -1.04612738e+00 -3.21130764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6373 -2.6590 -0.8162 5.4075 -143.5418 -135.4234 -133.9725 -19.7621 2.0460 7.4613 -5.8959 2.2225 3.6734 -19.7621 2.0460 7.4613 -81.6431 -17.4575 -9.3507 -55.6327 -88.1563 -11.6254 -18.3164 12.5450 4.6395 7.4229 -6555.9957 -3618.1057 -1079.9948 -484.3944 -182.1572 -113.2431 -26.7402 -159.9586 -109.9194 -1760.1630 -1181.2467 -811.0932 -23.9947 -12.1111 15.0109 0 -958.764412 8.169E-9 8.806E-5 -4.3834433,1.6523745,2.7310688,-14.69264,1.5211509,5.5472717 C01 [X(C20H22N2O1)] -1.8244704 -1.0461274 -0.3211308 @ -0.000124990 -0.000362356 0.000253645 0.000087954 -0.000022846 0.000134551 0.000030105 -0.000034658 0.000148714 0.000080391 0.000365988 -0.000234888 0.000083173 -0.000140762 -0.000120571 -0.000164315 0.000317457 -0.000170042 0.000060343 -0.000070291 0.000034987 -0.000062028 0.000030683 0.000086131 0.000166100 -0.000228629 -0.000040449 -0.000000728 -0.000090602 0.000100603 0.000015865 0.000086292 0.000006917 0.000036501 -0.000036633 0.000052311 -0.000034508 0.000025403 -0.000052890 0.000045384 -0.000033088 0.000070921 -0.000078657 -0.000091607 -0.000008978 -0.000121149 0.000046810 0.000051021 -0.000126514 0.000098355 -0.000007529 -0.000010719 0.000086345 -0.000021734 0.000060544 0.000126446 0.000124762 0.000035058 -0.000053076 0.000011529 -0.000030941 -0.000064363 -0.000135279 -0.000123486 0.000108079 -0.000154116 0.000050045 -0.000005145 -0.000058333 -0.000008453 -0.000021427 0.000117038 -0.000010502 0.000007674 -0.000044187 -0.000004243 -0.000008296 -0.000015652 0.000006051 0.000024831 -0.000005756 0.000009457 -0.000000082 -0.000004109 0.000063256 -0.000017499 -0.000034943 0.000030157 -0.000021134 -0.000014050 -0.000012481 -0.000003498 -0.000013977 0.000059139 -0.000026038 0.000048158 0.000004568 0.000010235 -0.000000325 0.000057378 -0.000003619 0.000023627 0.000011634 0.000002847 0.000005844 0.000018324 -0.000072291 -0.000070219 -0.000016060 -0.000029988 -0.000020076 -0.000045301 -0.000012332 0.000013186 0.000007612 0.000003561 -0.000034588 -0.000016956 0.000021749 0.000011190 0.000003181 0.000023747 -0.000013361 -0.000032275 0.000014296 -0.000017689 -0.000023224 0.000016150 0.000005180 0.000013414 0.000009180 -0.000010502 0.000011893 0.000024133 0.000003929 284.2267999999998 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000145956 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32166.inp" -scrdir="/scratch/" chk=000145956-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145956 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 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000090 0.129999 0.025805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.8249175610 274 640 274 82 82 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.979533 0.000000 8.234014 2.275493 0.000000 1.494171 5.020302 7.217153 0.000000 2.499200 5.158901 7.171414 1.530679 0.000000 2.437851 3.770199 6.018359 1.532643 2.603571 0.000000 3.657108 5.810670 7.615257 2.550926 1.431568 3.592183 0.000000 3.040321 5.236328 7.139258 2.590046 1.432844 3.352632 2.472192 0.000000 2.981737 4.288136 6.471535 2.568681 3.923913 1.431132 4.842129 4.697429 0.000000 3.589603 2.468692 4.692743 2.553109 2.927180 1.412302 3.791163 3.342630 2.457123 0.000000 4.815150 6.459998 8.015813 3.852275 2.460384 4.827046 1.414860 2.832857 6.155308 4.763171 0.000000 4.369448 5.968553 7.585257 3.874936 2.455514 4.656906 2.820760 1.417481 6.046457 4.426892 2.421103 0.000000 5.132775 6.555276 8.020052 4.399983 2.870201 5.292084 2.473556 2.481173 6.695201 5.058805 1.414793 1.413529 0.000000 4.761877 1.434893 3.656312 3.862241 4.337751 2.462600 5.129084 4.643119 2.853352 1.412998 6.037956 5.646626 6.291249 0.000000 4.310629 3.749476 5.731274 3.854278 5.043902 2.442561 5.929693 5.674927 1.417116 2.795960 7.168049 6.967395 7.648267 2.432569 0.000000 4.175257 6.297521 8.062243 2.982556 2.587630 3.900898 1.524308 3.888413 4.857039 4.301203 2.522868 4.343942 3.845212 5.505095 5.934564 0.000000 3.001236 5.111496 7.060969 3.074713 2.600508 3.435792 3.894712 1.523611 4.564793 3.427164 4.353904 2.519720 3.845222 4.499368 5.394472 5.186599 0.000000 5.053171 2.468629 4.343023 4.376077 5.230759 2.844010 6.072477 5.671035 2.475000 2.441670 7.142670 6.818138 7.498344 1.412334 1.409108 6.234243 5.379638 0.000000 2.932653 5.804516 7.971251 3.017362 4.544451 2.586442 5.382527 5.437757 1.517801 3.867154 6.769825 6.812620 7.413396 4.369963 2.533891 5.186158 5.331021 3.848290 0.000000 6.609315 7.623617 8.806714 5.918490 4.388696 6.771749 3.864643 3.871756 8.186135 6.416867 2.553891 2.555248 1.518562 7.556475 9.086143 5.072408 5.068652 8.833415 8.931317 0.000000 6.357848 1.407471 2.303196 5.442922 5.214233 4.455022 5.847156 4.955019 5.256823 3.066488 6.215018 5.412001 6.036586 2.543082 4.934208 6.605056 4.808948 3.742353 6.758306 6.915755 0.000000 7.264494 1.402124 1.345209 6.259099 6.442672 4.948137 6.955643 6.595219 5.245127 3.733442 7.570462 7.257486 7.732074 2.534560 4.436506 7.275969 6.510950 3.059147 6.721357 8.712141 2.250604 0.000000 7.742408 2.236481 1.407521 6.781502 6.507712 5.759988 7.000906 6.243486 6.466198 4.362257 7.243346 6.540416 7.043023 3.636385 5.966747 7.686971 6.135669 4.646757 7.982521 7.738639 1.394277 2.187307 0.000000 2.098700 5.627438 7.765679 1.110227 2.153383 2.133165 2.588343 3.467296 2.796064 3.225384 3.993963 4.597527 4.840602 4.432875 4.117600 2.420795 4.146810 4.797540 2.893079 6.328478 6.185708 6.744101 7.462010 0.000000 3.876313 2.690085 4.690420 2.739891 2.493717 2.167155 3.219286 2.705812 3.444402 1.094281 3.947942 3.555851 4.118904 2.172390 3.889327 3.993183 3.077423 3.431257 4.747147 5.406551 2.807232 3.985538 4.103793 3.462867 0.000000 5.734307 7.176334 8.579067 4.719238 3.449722 5.677139 2.169606 3.930222 6.946786 5.603554 1.097393 3.417951 2.172766 6.815997 7.939045 2.693406 5.451018 7.907968 7.508357 2.754441 6.951221 8.177014 7.868705 4.663552 4.801203 0.000000 5.056395 6.373176 7.851160 4.753055 3.444183 5.418670 3.918494 2.167202 6.775193 5.088956 3.417959 1.097751 2.171056 6.189880 7.614883 5.441648 2.680107 7.380418 7.578165 2.755980 5.627041 7.655853 6.681170 5.569936 4.220410 4.327678 0.000000 5.011587 4.629241 6.428127 4.733557 6.028030 3.434751 6.897871 6.688965 2.168627 3.892028 8.179149 8.011500 8.699153 3.422302 1.096082 6.784599 6.341040 2.164438 2.712441 10.151821 5.870145 5.115513 6.807420 4.878399 4.985256 8.926791 8.652521 0.000000 3.904683 7.017790 8.908738 3.003635 2.959108 4.118579 2.197872 4.302377 4.869390 4.834010 3.251174 4.890700 4.503565 6.060164 6.078028 1.107317 5.484137 6.610297 4.865791 5.751171 7.417063 8.028254 8.566506 2.187743 4.695676 3.432233 5.970050 6.821217 0.000000 4.303717 5.610405 7.340415 2.943020 2.910731 3.438558 2.195253 4.255518 4.258697 3.761863 3.285809 4.879683 4.524979 4.799143 5.181071 1.105869 5.397251 5.437573 4.718349 5.784356 6.099119 6.476321 7.128951 2.329116 3.624918 3.496387 5.958142 6.005660 1.782514 0.000000 5.241709 6.974884 8.545069 4.070512 3.487692 4.940817 2.169285 4.640239 5.899061 5.191883 2.585057 4.809615 3.999285 6.329955 6.907357 1.103044 6.044085 7.120222 6.235016 4.968126 7.201560 7.858846 8.170326 3.513060 4.768160 2.283266 5.883941 7.752253 1.778759 1.779635 0.000000 3.556809 4.179059 6.069943 3.400568 3.084429 3.262676 4.349508 2.178375 4.344397 2.888989 4.837933 3.086871 4.355718 3.716635 4.907461 5.565285 1.107678 4.657322 5.360770 5.531736 3.826379 5.562558 5.145366 4.497481 2.589302 5.910308 3.184154 5.877933 5.987937 5.577376 6.423768 0.000000 3.858168 5.919456 7.710299 4.103310 3.474111 4.536921 4.632153 2.173258 5.627429 4.467752 4.828846 2.625052 4.031637 5.457602 6.421231 6.023051 1.104083 6.358409 6.331862 5.014225 5.418545 7.297502 6.658658 5.141212 4.030305 5.903520 2.343145 7.340744 6.310687 6.344413 6.800706 1.781254 0.000000 2.218215 5.471282 7.567568 2.761119 2.806746 3.167621 4.206878 2.187455 4.053598 3.558911 4.915134 3.387676 4.618319 4.614382 4.987536 5.306860 1.100451 5.232987 4.590709 5.926714 5.413356 6.860769 6.782217 3.810809 3.524376 5.997835 3.648074 5.828630 5.401930 5.484412 6.268294 1.770851 1.799751 0.000000 6.105270 2.706267 4.074503 5.470624 6.294216 3.938277 7.109607 6.667874 3.462152 3.438016 8.133436 7.765664 8.453890 2.181972 2.178702 7.246409 6.298069 1.094892 4.712499 9.737539 4.010004 2.819668 4.636518 5.874087 4.341434 8.874266 8.266826 2.495193 7.648821 6.400173 8.089283 5.484359 7.220377 6.177231 0.000000 2.983096 6.291445 8.437818 2.882253 4.351870 2.870568 4.940502 5.454406 2.182164 4.198067 6.351629 6.749640 7.161707 4.885413 3.315047 4.498484 5.632810 4.535516 1.107110 8.664955 7.213781 7.203228 8.436739 2.361852 4.937003 6.978244 7.617582 3.558964 4.034905 4.077686 5.496437 5.800211 6.642004 4.955521 5.445994 0.000000 4.000740 6.252967 8.304856 4.099247 5.618433 3.488053 6.413081 6.502958 2.170599 4.622552 7.809203 7.882200 8.481851 4.846778 2.616328 6.102581 6.322684 4.023007 1.103369 9.997597 7.336985 7.001941 8.475878 3.914034 5.592256 8.512054 8.632523 2.330467 5.766326 5.534898 7.110537 6.262103 7.312654 5.564623 4.690950 1.787821 0.000000 2.449805 6.315731 8.542429 3.079916 4.562782 2.950224 5.558275 5.272249 2.171310 4.274968 6.892677 6.667052 7.395927 4.899700 3.229956 5.566570 4.981217 4.476185 1.102392 8.905778 7.124001 7.349130 8.414261 3.153488 5.067823 7.707617 7.344934 3.413925 5.162329 5.291660 6.647016 5.143401 5.880505 4.084486 5.346776 1.766243 1.799296 0.000000 0.991755 6.791536 9.014703 2.023428 2.586641 3.292945 3.545136 3.089793 3.908598 4.374238 4.580760 4.237023 4.893312 5.632407 5.270045 4.093575 3.270539 6.005969 3.697690 6.309213 7.066108 8.096115 8.448619 2.386741 4.485688 5.452047 4.929827 5.955425 3.683456 4.462259 5.080897 4.054812 3.951895 2.572581 7.069772 3.532914 4.749913 3.161628 0.000000 6.902628 8.119081 9.302072 6.412879 4.905514 7.279703 4.630181 4.113303 8.688260 6.939613 3.438614 2.708835 2.180603 8.068806 9.593747 5.944409 5.070839 9.341370 9.414726 1.103939 7.308100 9.256956 8.137294 6.935496 5.944775 3.769823 2.486999 10.655228 6.534892 6.676232 5.936924 5.590151 4.776551 5.950570 10.236075 9.222978 10.495778 9.275108 6.561100 0.000000 7.237273 7.355016 8.279703 6.398052 4.888564 7.050047 4.337341 4.384931 8.475156 6.487488 3.052585 3.115041 2.176388 7.486054 9.239032 5.468001 5.524730 8.828122 9.362090 1.107461 6.547247 8.326978 7.202536 6.823648 5.419163 3.132732 3.240978 10.324319 6.290789 6.028759 5.293571 5.787568 5.511771 6.469329 9.656782 9.136000 10.393255 9.429502 7.057395 1.781199 0.000000 7.095912 8.465847 9.659503 6.400974 4.906526 7.382276 4.128927 4.620448 8.763098 7.145543 2.739459 3.413585 2.180807 8.331654 9.735457 5.111213 5.917260 9.568345 9.392596 1.104376 7.845467 9.524203 8.658731 6.647604 6.174548 2.548261 3.728263 10.779356 5.712248 5.933899 4.811306 6.462213 5.901609 6.679431 10.501479 9.006624 10.459663 9.385181 6.689810 1.787963 1.780006 0.000000 5.793065 2.188109 3.369608 4.985231 4.581833 4.221197 5.314548 4.092685 5.209060 2.919908 5.594424 4.485092 5.241756 2.857104 5.140160 6.278713 3.881596 4.143942 6.645228 6.117996 1.086261 3.286824 2.268499 5.841429 2.430936 6.418250 4.608064 6.140232 7.062659 5.939789 6.904954 2.915112 4.400467 4.597738 4.604073 7.080503 7.345104 6.866795 6.424061 6.413190 5.831933 7.099021 0.000000 7.557782 2.188565 2.165276 6.551573 6.928897 5.161756 7.402568 7.256724 5.198049 4.138542 8.141307 8.021256 8.450684 2.853608 4.213705 7.522152 7.198618 2.917939 6.584815 9.499146 3.290089 1.086775 3.245066 6.903252 4.583922 8.702897 8.504075 4.714703 8.204726 6.617356 8.110872 6.297519 8.059989 7.424528 2.447116 7.060019 6.710727 7.320725 8.424796 10.100755 9.149867 10.252988 4.281062 0.000000 8.522367 3.300457 2.178725 7.587372 7.151845 6.675846 7.592573 6.735411 7.464997 5.273583 7.654164 6.833854 7.303292 4.668742 7.018310 8.377096 6.628585 5.711012 8.975210 7.805461 2.237053 3.219131 1.087359 8.305148 4.873370 8.242609 6.836542 7.868002 9.300497 7.901916 8.787142 5.660395 7.005219 7.378730 5.689575 9.416651 9.507201 9.355832 9.172068 8.128430 7.168521 8.750153 2.793400 4.237607 0.000000 C20H22N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2267999999998 AuxInfo=1/0/N:20,19,16,17,15,18,23,21,11,12,10,22,13,9,7,8,14,6,5,4,3,2,1/E:(3,4)(9,10)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2/rA:45ONN2CC3C3C3C3C3C3C3C3C3C3C3CCC3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s7;s8;s11s12;s2s10;s9;s7;s8;s14s15;s9;s13;s2;s2s3;s3s21;s4;s10;s11;s12;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;s1;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3072501 0.1964643 0.1410867 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= 16653 NPrTT= 84804 LenC2= 14718 LenP2D= 46140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.44D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -958.371869278513 -958.452851495847 -0.080982217334 -958.661957059644 -0.209105563797 -957.779599754296 0.882357305347 -958.664168332667 -0.884568578370 -958.763483628512 -0.099315295845 -958.764047097446 -0.000563468935 -958.764236046267 -0.000188948821 -958.764245676173 -0.000009629906 -958.764380554092 -0.000134877919 -958.764380883428 -0.000000329336 -958.764380981267 -0.000000097839 -958.764381247454 -0.000000266187 -958.764381266532 -0.000000019078 -958.764381267773 -0.000000001241 -958.764381267832 -0.000000000059 -958.764381267849 -0.000000000017 -958.764381268 17 9.539213195698e+02 -5.934275059481e+03 2.168764441082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133161. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.29D+02 8.15D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.26D+02 1.74D+00. 135 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.53D-01 6.45D-02. 135 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.04D-04 1.15D-03. 87 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 3.09D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 3.05D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.43D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 638 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.208 12.046 275.480 0.779 8.908 172.644 429.291 22.877 515.087 6.679 19.215 323.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5493.400S Mon Oct 2 21:54:32 2017 -18.76710 -14.06416 -13.98272 -9.96685 -9.95972 -9.94635 -9.92912 -9.92437 -9.92352 -9.92210 -9.91992 -9.91845 -9.91751 -9.91455 -9.91417 -9.91290 -9.91196 -9.90131 -9.90051 -9.90005 -9.89578 -9.88943 -9.88249 -0.93709 -0.93331 -0.82439 -0.79003 -0.78052 -0.72551 -0.71216 -0.70839 -0.69588 -0.67474 -0.65011 -0.63667 -0.62645 -0.61437 -0.59853 -0.56202 -0.55658 -0.52988 -0.52324 -0.51483 -0.50870 -0.49327 -0.46715 -0.45378 -0.43058 -0.42714 -0.41739 -0.40513 -0.39956 -0.39258 -0.38991 -0.38505 -0.37924 -0.37791 -0.37268 -0.37064 -0.36689 -0.36280 -0.36125 -0.35914 -0.35775 -0.34665 -0.34396 -0.32800 -0.32496 -0.32138 -0.31625 -0.30605 -0.29778 -0.29562 -0.28254 -0.25971 -0.23756 -0.22752 -0.21651 -0.21380 -0.21140 -0.20854 -0.19963 -0.05960 -0.05131 -0.04125 -0.03713 -0.00485 0.02051 0.04467 0.06975 0.07284 0.08585 0.08665 0.09264 0.09555 0.09693 0.10055 0.10869 0.11969 0.12600 0.12953 0.13319 0.13788 0.14217 0.14393 0.14635 0.15171 0.15378 0.15532 0.15793 0.16080 0.16713 0.17046 0.17492 0.17787 0.18431 0.18748 0.19189 0.19683 0.20866 0.21030 0.21661 0.22600 0.23118 0.23263 0.24114 0.24676 0.25407 0.26059 0.26432 0.26787 0.26942 0.27072 0.27931 0.28918 0.29556 0.29684 0.30756 0.30952 0.31520 0.32203 0.32465 0.32807 0.33054 0.33797 0.34129 0.35199 0.35569 0.35970 0.36704 0.37155 0.37461 0.37950 0.38372 0.38846 0.39001 0.39940 0.40558 0.40618 0.40726 0.41580 0.41974 0.42585 0.43582 0.43892 0.43993 0.45148 0.45765 0.46115 0.46751 0.47599 0.48446 0.48974 0.49549 0.50305 0.50846 0.51768 0.53009 0.54572 0.55804 0.57299 0.57810 0.58538 0.59325 0.60699 0.61825 0.62463 0.63512 0.63960 0.64609 0.65985 0.66230 0.67387 0.68616 0.72253 0.73653 0.74433 0.77160 0.78189 0.78251 0.80458 0.82210 0.82413 0.84062 0.85242 0.86271 0.87913 0.89216 0.89380 0.90024 0.93993 0.94588 0.94712 0.96396 0.97376 0.98340 1.00937 1.02472 1.03734 1.04790 1.05375 1.06587 1.07874 1.08538 1.09038 1.10055 1.11112 1.11602 1.13339 1.14047 1.14811 1.16994 1.19640 1.20452 1.20709 1.21782 1.23047 1.23445 1.24810 1.27235 1.29783 1.31981 1.33663 1.36546 1.37272 1.41177 1.42517 1.46898 1.49667 1.53273 1.71269 22.29175 22.39141 22.41514 22.48308 22.55108 22.55662 22.58364 22.61586 22.62704 22.64037 22.64303 22.64680 22.65966 22.68422 22.70506 22.71128 22.72163 22.73445 22.80393 22.82126 31.48378 31.52740 41.51784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H H -0.458834 -0.235296 -0.090632 -0.377747 0.170175 0.359097 0.293512 0.320071 0.308737 -0.570401 -0.607847 -0.599152 0.471465 0.464797 -0.413632 -0.861776 -0.846616 -0.403274 -0.800094 -0.813426 -0.190522 -0.226045 -0.334035 0.235033 0.286237 0.237534 0.238997 0.235550 0.228658 0.241478 0.237917 0.238259 0.218878 0.279521 0.249434 0.212964 0.219199 0.273103 0.345460 0.225315 0.237423 0.225219 0.262465 0.261632 0.251199 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 O N N C C C C C C C C C C C C C C C C C C C C -0.113374 -0.235296 -0.090632 -0.142714 0.170175 0.359097 0.293512 0.320071 0.308737 -0.284164 -0.370313 -0.360155 0.471465 0.464797 -0.178082 -0.153723 -0.109958 -0.153840 -0.094828 -0.125469 0.071943 0.035586 -0.082837 0.00000 -1.78646707e+00 1.14914264e+00 1.14634552e-01 2.52207527e+02 1.20462620e+01 2.75480354e+02 7.79214130e-01 8.90775314e+00 1.72643624e+02 -83.5022 -4.6870 -3.4067 -0.0005 -0.0004 -0.0002 7.0680 24.3788 26.6343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -83.4492 24.1202 26.4790 33.5662 40.2571 54.9261 77.2904 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