Gaussian 09 GINC-KIMIK2024 CBGUSER 000273799 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2267999999998 0 1 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20784.inp" -scrdir="/scratch/" chk=000273799.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 000273799 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 23 14 4 8 14 10 11 30 5 6 24 7 25 26 9 10 8 12 13 11 15 27 18 16 28 17 29 19 20 31 17 32 33 21 34 22 35 21 36 37 23 38 39 40 41 1.2226 1.5132 1.4322 1.4121 1.4063 1.407 1.0013 1.5625 1.492 1.1192 1.4999 1.1057 1.1045 1.4439 1.3882 1.4256 1.383 1.3909 1.4364 1.4077 1.079 1.4092 1.4084 1.0868 1.4049 1.093 1.4817 1.3843 1.0874 1.3944 1.0873 1.0896 1.3835 1.0848 1.3398 1.0907 1.42 1.0885 1.0895 1.4867 1.0977 1.1014 1.1003 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 10 10 11 2 2 2 5 5 6 4 4 4 7 7 25 4 4 9 5 5 8 2 2 7 6 6 11 3 3 6 3 3 9 7 7 16 8 8 17 1 1 2 9 9 20 12 12 17 13 13 16 11 11 21 14 14 22 15 15 21 18 18 20 19 19 23 22 22 22 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 14 14 11 30 30 5 6 24 6 24 24 7 25 26 25 26 26 9 10 10 8 12 12 7 13 13 11 15 15 6 27 27 9 18 18 16 28 28 17 29 29 2 19 19 20 31 31 17 32 32 16 33 33 21 34 34 22 35 35 21 36 36 20 37 37 23 38 38 39 40 41 40 41 41 109.5027 125.6528 124.8293 108.4264 125.7872 125.7815 104.8593 111.3363 108.3119 111.3239 110.4056 110.4366 104.8407 111.3955 110.991 111.8458 111.3958 106.4746 125.4531 126.9035 107.6382 110.4116 129.4237 120.1646 109.9474 128.6617 121.3901 106.8743 134.1453 118.9804 109.4535 121.97 128.5748 107.6076 130.3252 122.0671 118.7054 121.0253 120.2691 117.6648 120.8522 121.482 119.4014 123.4718 117.1205 118.767 120.0115 121.2214 120.7579 119.2695 119.9725 121.3166 118.8422 119.8411 117.1514 121.0153 121.8332 120.1001 117.4178 122.4434 121.4734 120.0573 118.4693 121.5607 119.895 118.5443 123.6581 120.9982 115.3437 110.82 111.2021 113.3575 106.9628 106.9712 107.2068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 14 14 14 4 4 14 14 4 4 8 8 11 11 30 30 10 10 30 30 2 2 2 6 6 6 24 24 24 2 2 5 5 24 24 4 4 25 25 26 26 4 4 10 10 4 4 9 9 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 11 11 3 3 9 9 7 7 28 28 8 8 29 29 1 1 2 2 9 9 31 31 12 12 32 32 11 11 34 34 14 14 35 35 15 15 36 36 19 19 19 38 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 4 4 4 4 4 4 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 23 23 5 6 24 5 6 24 7 13 7 13 1 19 1 19 6 27 6 27 9 18 9 18 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 8 12 8 12 8 12 11 15 11 15 3 27 3 27 2 13 2 13 16 28 16 28 17 29 17 29 3 18 3 18 20 31 20 31 21 34 21 34 17 32 17 32 16 33 16 33 22 35 22 35 21 36 21 36 13 33 13 33 20 37 20 37 23 38 23 38 18 37 18 37 39 40 41 39 40 41 6.4778 -114.0224 124.3678 -172.1603 67.3395 -54.2703 -4.1597 176.1361 174.4921 -5.212 -179.4404 1.436 2.1236 -177.0 -0.06 -179.6228 179.1618 -0.401 0.0138 -179.9691 -179.2081 0.8091 -6.2474 -127.3961 114.1429 114.261 -6.8877 -125.3487 -122.7044 116.147 -2.314 -137.2627 43.6727 106.1198 -72.9448 -16.8971 164.0383 4.0985 -176.0533 124.9501 -55.2016 -116.0228 63.8254 -179.2864 0.6586 -0.0713 179.8737 179.2818 -1.1926 0.0813 179.607 -0.1114 179.618 -179.9758 -0.2464 -179.735 0.1507 0.1005 179.9862 179.8698 0.232 0.1956 -179.4423 0.0351 -179.9804 -179.9198 0.0647 179.9702 -0.1485 -0.0899 179.7914 179.968 0.0172 -0.0127 -179.9635 0.0845 179.9566 -179.8021 0.07 -0.008 -179.9511 179.6274 -0.3157 -27.2761 150.5136 151.8086 -30.4017 0.0673 179.9453 -179.8125 0.0655 -0.1336 179.8089 179.9952 -0.0622 -0.0126 -179.9598 179.9378 -0.0094 178.938 -1.005 1.2629 -178.6801 -0.0151 179.9328 -179.895 0.0529 -119.5649 121.599 0.7252 60.381 -58.4551 -179.3289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13419 LenP2D= 42698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00315 0.00575 0.00784 0.00942 0.01334 0.01434 0.01461 0.01576 0.01603 0.01714 0.01723 0.01748 0.01772 0.01954 0.01963 0.01994 0.02031 0.02047 0.02076 0.02086 0.02089 0.02126 0.02138 0.02146 0.02162 0.02184 0.02195 0.02855 0.02908 0.03980 0.04101 0.04751 0.05146 0.05246 0.05942 0.06437 0.07151 0.07429 0.08101 0.08863 0.14011 0.14831 0.15810 0.15967 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16030 0.16077 0.20248 0.21919 0.21994 0.22005 0.22094 0.22504 0.22639 0.22904 0.23602 0.24272 0.24521 0.24695 0.24881 0.24961 0.25217 0.26153 0.29423 0.31687 0.31756 0.33060 0.33124 0.33418 0.33543 0.33666 0.33761 0.33836 0.33933 0.34191 0.34582 0.34677 0.34857 0.34895 0.35005 0.35128 0.35165 0.35290 0.35395 0.35558 0.36166 0.36853 0.37049 0.38639 0.40808 0.41402 0.41593 0.41828 0.42604 0.43371 0.43748 0.44074 0.45543 0.46098 0.46499 0.47103 0.47525 0.47866 0.49115 0.53270 0.57628 0.79743 RFO step: Lambda=-2.65106679D-07. 1 2 3 0.00199177 0.00000187 0.00000000 0.00000094 0.00000022 0.00000022 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 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 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 2.41216 2.84843 2.70275 2.65223 2.64821 2.64571 1.92276 2.96716 2.86022 2.08913 2.86985 2.08379 2.09306 2.74600 2.63388 2.68443 2.65184 2.67185 2.72365 2.68597 2.05580 2.66835 2.68146 2.07131 2.67695 2.06038 2.82128 2.66131 2.07174 2.67348 2.07015 2.07114 2.66431 2.07072 2.57350 2.06932 2.69638 2.07044 2.07043 2.84555 2.07938 2.09361 2.09358 2.08570 1.91474 2.18180 2.18642 1.90927 2.18304 2.19068 1.81020 1.95424 1.90807 1.96613 1.91275 1.90989 1.80884 1.93528 1.93055 1.98070 1.92661 1.88204 2.19435 2.22142 1.86650 1.91666 2.26399 2.10181 1.91479 2.25213 2.11627 1.87123 2.33635 2.07559 1.90991 2.11833 2.25493 1.86785 2.27907 2.13626 2.07892 2.10218 2.10207 2.05384 2.09822 2.13110 2.11243 2.13210 2.03863 2.07544 2.10909 2.09865 2.09451 2.09386 2.09480 2.12078 2.07472 2.08769 2.04925 2.12420 2.10974 2.09900 2.08722 2.09673 2.11440 2.09020 2.07858 2.11543 2.08469 2.08306 2.18623 2.04073 2.05623 1.93162 1.93289 1.95800 1.85460 1.89105 1.89205 0.29398 -1.83063 2.33308 -2.86903 1.28955 -0.82993 -0.15383 2.98589 3.00924 -0.13422 -3.12743 0.02163 -0.01052 3.13853 0.00023 -3.13522 3.12161 -0.01384 -0.00364 3.13634 -3.12491 0.01507 -0.31258 -2.44374 1.75232 1.80407 -0.32709 -2.41422 -2.34841 1.80362 -0.28351 -2.88566 0.30793 1.36510 -1.72450 -0.76722 2.42637 0.23957 -2.94379 2.34018 -0.84318 -1.82805 1.27177 -3.10376 0.04408 -0.00541 -3.14076 3.10072 -0.04763 0.00325 3.13808 -0.06318 3.08012 3.11568 -0.02421 -3.08536 0.04982 0.01066 -3.13735 -3.11920 0.03037 0.02033 -3.11329 0.00554 -3.13460 -3.14119 0.00185 3.13185 -0.01305 -0.00293 3.13536 -3.13973 0.00236 0.00003 -3.14106 0.00570 -3.14153 -3.12948 0.00647 -0.00374 3.13835 3.12972 -0.01137 -0.08978 3.02879 3.04426 -0.12035 0.00224 -3.14088 -3.13607 0.00400 -0.00923 3.13186 3.13801 -0.00408 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0.00020 -0.00002 0.00012 -0.00020 -0.00031 -0.00024 0.00003 -0.00008 -0.00001 0.00017 0.00018 0.00001 -0.00029 0.00011 0.00009 -0.00012 0.00015 -0.00005 0.00009 -0.00009 0.00001 -0.00008 -0.00011 -0.00009 -0.00012 0.00002 -0.00008 0.00007 -0.00012 -0.00006 -0.00002 -0.00011 -0.00008 -0.00012 0.00004 -0.00013 -0.00005 -0.00005 -0.00001 -0.00003 -0.00004 -0.00006 -0.00008 -0.00008 -0.00005 -0.00011 -0.00004 -0.00003 -0.00012 -0.00005 -0.00005 -0.00003 -0.00005 0.00002 0.00004 -0.00002 -0.00007 0.00009 0.00001 0.00030 -0.00003 -0.00017 -0.00006 -0.00014 0.00009 0.00009 -0.00015 0.00022 -0.00033 0.00021 -0.00002 0.00012 -0.00015 0.00007 0.00023 -0.00020 -0.00002 0.00014 -0.00019 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00010 -0.00012 0.00000 0.00009 -0.00009 -0.00004 -0.00008 0.00012 0.00002 -0.00019 0.00017 -0.00031 -0.00021 0.00052 0.00006 -0.00003 -0.00002 0.00007 0.00009 -0.00016 -0.00006 0.00016 -0.00010 0.00003 0.00001 -0.00005 0.00003 -0.00013 0.00010 -0.00005 -0.00006 0.00010 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0.00022 -0.00025 -0.00033 -0.00024 -0.00008 -0.00016 -0.00007 2.41233 2.84861 2.70277 2.65194 2.64832 2.64580 1.92264 2.96730 2.86017 2.08922 2.86976 2.08380 2.09297 2.74589 2.63379 2.68430 2.65186 2.67178 2.72371 2.68585 2.05574 2.66833 2.68135 2.07124 2.67683 2.06042 2.82115 2.66125 2.07169 2.67347 2.07011 2.07110 2.66425 2.07065 2.57342 2.06927 2.69627 2.07040 2.07040 2.84543 2.07933 2.09356 2.09355 2.08566 1.91477 2.18184 2.18640 1.90919 2.18313 2.19070 1.81050 1.95421 1.90790 1.96608 1.91261 1.90998 1.80893 1.93512 1.93077 1.98037 1.92682 1.88201 2.19447 2.22126 1.86658 1.91689 2.26379 2.10179 1.91493 2.25194 2.11631 1.87122 2.33634 2.07561 1.90992 2.11843 2.25481 1.86785 2.27917 2.13617 2.07888 2.10210 2.10218 2.05386 2.09803 2.13126 2.11213 2.13188 2.03915 2.07549 2.10906 2.09863 2.09458 2.09395 2.09465 2.12072 2.07489 2.08758 2.04928 2.12421 2.10969 2.09904 2.08709 2.09683 2.11435 2.09015 2.07869 2.11547 2.08461 2.08311 2.18614 2.04081 2.05623 1.93176 1.93292 1.95810 1.85458 1.89092 1.89191 0.29198 -1.83274 2.33100 -2.86893 1.28954 -0.82991 -0.15271 2.98647 3.00826 -0.13574 -3.12922 0.01943 -0.00990 3.13875 -0.00054 -3.13563 3.12230 -0.01278 -0.00234 3.13669 -3.12509 0.01394 -0.31053 -2.44127 1.75478 1.80624 -0.32449 -2.41164 -2.34625 1.80620 -0.28094 -2.88552 0.30698 1.36491 -1.72577 -0.76726 2.42524 0.23806 -2.94488 2.33837 -0.84458 -1.82997 1.27026 -3.10379 0.04348 -0.00455 -3.14046 3.10157 -0.04719 0.00317 3.13759 -0.06287 3.08091 3.11561 -0.02379 -3.08602 0.04919 0.01046 -3.13752 -3.11898 0.03101 0.01996 -3.11324 0.00422 -3.13507 3.14113 0.00184 3.13245 -0.01287 -0.00295 3.13492 -3.13859 0.00315 0.00010 -3.14135 0.00564 -3.14151 -3.12956 0.00647 -0.00363 3.13835 3.12940 -0.01181 -0.08968 3.02901 3.04477 -0.11972 0.00222 -3.14091 -3.13567 0.00438 -0.00913 3.13208 3.13803 -0.00395 -0.00090 -3.14136 3.14055 0.00008 3.13609 -0.00285 0.01752 -3.12142 -0.00026 3.14020 -3.14033 0.00014 -2.12256 2.10841 -0.00812 1.01636 -1.03586 3.13080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000023 0.008498 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.637682e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 23 14 4 8 14 10 11 30 5 6 24 7 25 26 9 10 8 12 13 11 15 27 18 16 28 17 29 19 20 31 17 32 33 21 34 22 35 21 36 37 23 38 39 40 41 1.2765 1.5073 1.4302 1.4035 1.4014 1.4 1.0175 1.5702 1.5136 1.1055 1.5187 1.1027 1.1076 1.4531 1.3938 1.4205 1.4033 1.4139 1.4413 1.4214 1.0879 1.412 1.419 1.0961 1.4166 1.0903 1.493 1.4083 1.0963 1.4147 1.0955 1.096 1.4099 1.0958 1.3618 1.095 1.4269 1.0956 1.0956 1.5058 1.1004 1.1079 1.1079 1.1037 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 8 10 10 11 2 2 2 5 5 6 4 4 4 7 7 25 4 4 9 5 5 8 2 2 7 6 6 11 3 3 6 3 3 9 7 7 16 8 8 17 1 1 2 9 9 20 12 12 17 13 13 16 11 11 21 14 14 22 15 15 21 18 18 20 19 19 23 22 22 22 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 8 14 14 11 30 30 5 6 24 6 24 24 7 25 26 25 26 26 9 10 10 8 12 12 7 13 13 11 15 15 6 27 27 9 18 18 16 28 28 17 29 29 2 19 19 20 31 31 17 32 32 16 33 33 21 34 34 22 35 35 21 36 36 20 37 37 23 38 38 39 40 41 40 41 41 109.7067 125.008 125.2729 109.3929 125.0791 125.517 103.7169 111.9699 109.3246 112.6511 109.5922 109.4285 103.6388 110.8833 110.6125 113.4858 110.3867 107.8327 125.727 127.2779 106.9428 109.8164 129.7168 120.4249 109.7095 129.0373 121.2531 107.2135 133.863 118.9227 109.4299 121.3713 129.1977 107.0199 130.5813 122.3987 119.1136 120.4459 120.4395 117.6763 120.2193 122.1028 121.0336 122.1601 116.8049 118.9138 120.842 120.244 120.0066 119.9691 120.0235 121.5115 118.8729 119.6156 117.4135 121.7076 120.8789 120.2641 119.589 120.1337 121.1462 119.7597 119.0941 121.205 119.4442 119.3507 125.2616 116.9252 117.813 110.6734 110.7467 112.1851 106.2607 108.3492 108.4067 -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 = -0.0001|-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 = -0.0001|-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 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 8 8 8 14 14 14 4 4 14 14 4 4 8 8 11 11 30 30 10 10 30 30 2 2 2 6 6 6 24 24 24 2 2 5 5 24 24 4 4 25 25 26 26 4 4 10 10 4 4 9 9 5 5 12 12 5 5 8 8 2 2 7 7 6 6 15 15 6 6 11 11 3 3 9 9 7 7 28 28 8 8 29 29 1 1 2 2 9 9 31 31 12 12 32 32 11 11 34 34 14 14 35 35 15 15 36 36 19 19 19 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 4 4 4 4 4 4 8 8 8 8 14 14 14 14 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 23 5 6 24 5 6 24 7 13 7 13 1 19 1 19 6 27 6 27 9 18 9 18 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 8 12 8 12 8 12 11 15 11 15 3 27 3 27 2 13 2 13 16 28 16 28 17 29 17 29 3 18 3 18 20 31 20 31 21 34 21 34 17 32 17 32 16 33 16 33 22 35 22 35 21 36 21 36 13 33 13 33 20 37 20 37 23 38 23 38 18 37 18 37 39 40 41 39 40 16.8437 -104.8876 133.6754 -164.3831 73.8856 -47.5514 -8.8139 171.0788 172.4169 -7.6904 -179.1883 1.2393 -0.603 179.8246 0.0133 -179.6351 178.8552 -0.7932 -0.2088 179.6988 -179.0444 0.8632 -17.9097 -140.0162 100.4003 103.3654 -18.741 -138.3245 -134.5538 103.3398 -16.2437 -165.3359 17.6433 78.2145 -98.8063 -43.9587 139.0205 13.7265 -168.6668 134.0826 -48.3108 -104.7398 72.8669 -177.8323 2.5255 -0.3101 -179.9523 177.6582 -2.7292 0.1861 179.7988 -3.6197 176.4778 178.5152 -1.3873 -176.7779 2.8546 0.6108 -179.7567 -178.717 1.7399 1.1649 -178.3783 0.3176 -179.5992 180.0229 0.106 179.4416 -0.7475 -0.1679 179.643 -179.8934 0.135 0.0019 -179.9697 0.3266 -179.9967 -179.3059 0.3708 -0.2142 179.8144 179.3198 -0.6516 -5.1441 173.537 174.4231 -6.8958 0.1283 -179.9589 -179.6838 0.229 -0.5286 179.4426 179.7948 -0.234 -0.0458 -179.9738 179.926 -0.002 179.6774 -0.1611 1.0036 -178.835 -0.0194 179.9086 -179.9328 -0.0048 -121.5994 120.8218 -0.4515 58.2378 -59.341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2267999999998 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276798 0.000000 5.643946 4.344881 0.000000 3.693561 1.513199 3.731174 0.000000 4.687163 2.438007 4.460518 1.562507 0.000000 4.314118 2.481699 2.281460 1.492028 2.522516 0.000000 4.213795 2.340167 5.162635 2.427307 1.499939 3.447669 0.000000 2.832726 1.432169 5.095644 2.405804 2.402816 3.421058 1.425561 0.000000 5.405095 3.755064 2.294628 2.609655 3.584642 1.443925 4.755645 4.815258 0.000000 4.521217 3.037748 1.406263 2.576968 3.282861 1.388221 3.815887 3.692108 2.286224 0.000000 6.116272 4.691983 1.406963 3.760326 4.616145 2.313463 5.637080 5.657948 1.436363 2.282084 0.000000 5.234870 3.642629 6.198454 3.789654 2.607118 4.710586 1.382967 2.434364 5.993910 4.897824 6.779360 0.000000 2.833866 2.544495 6.090180 3.765683 3.724182 4.674578 2.456061 1.390867 6.088536 4.709828 6.814991 2.844950 0.000000 1.222562 1.412120 4.761220 2.602851 3.810776 3.210729 3.695580 2.520973 4.239633 3.650280 5.066089 4.920470 3.110116 0.000000 6.164823 4.551893 3.617948 3.296204 4.215101 2.626371 5.549783 5.682498 1.407686 3.679296 2.450311 6.793270 7.007247 4.951233 0.000000 5.221727 4.193107 7.035827 4.763106 3.847503 5.682484 2.401543 2.775776 7.058064 5.697729 7.771677 1.408440 2.440224 5.236658 7.937929 0.000000 4.211521 3.770039 6.985684 4.748714 4.269674 5.663302 2.785838 2.392264 7.093032 5.615642 7.782786 2.436553 1.404941 4.500476 8.023704 1.394396 0.000000 7.358998 6.032153 2.555694 5.045213 5.879771 3.662604 6.992502 7.049168 2.489643 3.665706 1.409217 8.118659 8.215710 6.303788 2.866814 9.152778 9.190989 0.000000 2.385028 2.469266 4.614933 2.971099 4.467634 3.209333 4.779500 3.828845 3.749229 3.844711 4.577891 6.106583 4.579084 1.481727 4.206591 6.598747 5.957035 5.607001 0.000000 7.360593 5.879395 4.155749 4.659792 5.525574 3.813663 6.880905 7.027350 2.402777 4.618981 2.770133 8.091860 8.336951 6.169765 1.384274 9.257212 9.358420 2.446787 5.265238 0.000000 7.884626 6.505245 3.743739 5.378886 6.232705 4.214894 7.503207 7.615153 2.803180 4.612768 2.383135 8.674915 8.865836 6.752595 2.446429 9.796138 9.875087 1.383486 5.875691 1.419962 0.000000 2.877411 3.649215 5.773420 4.230804 5.697209 4.507510 5.951037 4.910347 4.861208 5.127547 5.640536 7.239778 5.463722 2.445778 5.092532 7.623111 6.854952 6.500611 1.339807 5.993847 6.633740 0.000000 4.348125 4.926826 6.267441 5.201246 6.721841 5.244881 7.193422 6.269610 5.198118 5.912672 5.872665 8.527480 6.918662 3.846643 5.144169 9.015788 8.308266 6.438279 2.492637 5.748116 6.361002 1.486683 0.000000 4.018930 2.146265 4.408865 1.119159 2.216610 2.155171 3.210454 3.171786 2.742804 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6.921816 8.272081 8.858632 8.088730 9.308179 5.010476 2.976851 3.063664 5.043223 0.000000 2.204868 2.851758 6.392761 4.285650 4.566572 5.097613 3.449904 2.165227 6.461853 5.077176 7.133866 3.937873 1.092955 2.889529 7.379336 3.435261 2.184542 8.506331 4.351788 8.675220 9.171332 5.040843 6.521159 4.909028 5.316818 5.236726 4.447293 5.024651 0.000000 6.226273 5.121935 1.001267 4.651059 5.294360 3.243749 5.859465 5.762064 3.263111 2.151021 2.151616 6.787990 6.623478 5.467544 4.531989 7.529447 7.454122 2.916170 5.368180 4.903618 4.251766 6.469945 6.937672 5.383221 4.800107 6.220125 2.565161 7.164823 6.879431 0.000000 6.021086 4.373663 4.461425 3.108826 3.965438 2.958743 5.318424 5.481914 2.166842 4.232212 3.441058 6.557938 6.819171 4.806218 1.087382 7.714088 7.819257 3.954183 4.102520 2.158491 3.437429 4.908584 5.011878 2.419612 4.131182 3.896965 5.178552 6.790672 7.214565 5.425345 0.000000 6.242366 5.279282 7.934993 5.791404 4.752518 6.677931 3.384442 3.863063 8.031515 6.638628 8.704985 2.159500 3.421437 6.313538 8.906035 1.087317 2.154411 10.069653 7.684532 10.208261 10.729775 8.695448 10.095290 6.537470 5.056701 5.089375 5.957269 2.487898 4.329654 8.374485 8.678626 0.000000 4.695085 4.680511 7.858962 5.773306 5.358067 6.652021 3.875402 3.378978 8.089274 6.516190 8.725822 3.421254 2.153616 5.209842 9.044791 2.154909 1.089610 10.134585 6.690454 10.374221 10.860933 7.474818 8.953563 6.499905 5.928385 5.898981 5.718319 4.315218 2.501449 8.256861 8.847387 2.479791 0.000000 8.031103 6.823068 2.882204 5.935067 6.720939 4.487403 7.743778 7.778067 3.473655 4.200812 2.176708 8.809172 8.869521 7.052740 3.951596 9.789064 9.811908 1.084794 6.395212 3.439103 2.161944 7.259545 7.169798 6.207198 6.202970 7.335414 5.061328 9.037825 9.129146 2.864209 5.038969 10.674182 10.714632 0.000000 3.280657 2.706073 3.794744 2.660969 4.222960 2.491402 4.828701 4.128922 2.745730 3.225291 3.565040 6.200436 5.093058 2.207619 3.207295 6.878111 6.412206 4.542109 1.090721 4.218849 4.787188 2.133704 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13240 0.85929 0.96621 0.84479 1.16305 1.22212 1.03636 0.29608 0.37267 0.35293 1.15924 0.83091 0.81892 0.76552 0.96071 0.98024 1.12707 0.14767 0.11052 0.37768 1.15912 0.83116 0.82576 0.72670 0.97338 1.14642 1.00456 0.13195 0.45172 0.16167 1.17434 0.81396 0.72454 0.67861 0.85572 0.83683 0.90555 0.04132 0.06932 0.17532 1.17423 0.81408 0.72253 0.68149 0.87366 0.88555 0.93276 0.09727 0.17331 0.22818 1.17425 0.81389 0.74496 0.36156 0.89880 0.84665 0.89619 -0.23951 0.25075 -0.18365 1.17432 0.81389 0.75490 0.36616 0.90178 0.90082 0.81433 -0.05591 -0.06210 0.14119 1.17437 0.81387 0.76452 0.32775 0.85604 0.88745 0.84249 -0.04341 0.01003 0.13933 1.17427 0.81378 0.74782 0.47396 0.90962 0.81695 0.91472 -0.07667 0.21298 -0.07083 1.17432 0.81410 0.74845 0.55362 0.85243 0.82771 0.92502 0.16186 0.22748 0.13844 1.17433 0.81394 0.75909 0.31614 0.91631 0.83276 0.84387 -0.09880 0.19442 0.02409 1.17433 0.81406 0.74959 0.53905 0.90811 0.92386 0.80954 0.04868 0.20897 0.22797 1.17432 0.81402 0.75116 0.53598 0.88829 0.94968 0.80339 0.02128 0.17218 0.22155 1.17446 0.81402 0.79355 0.22230 0.91239 0.83563 0.77836 0.05372 0.12888 0.14963 1.17432 0.81399 0.74992 0.53544 0.93132 0.78279 0.92722 0.09792 0.24987 0.16175 1.17436 0.81415 0.75314 0.51130 0.91382 0.91042 0.80208 0.11725 0.06561 0.18940 1.17438 0.81410 0.75423 0.53081 0.92123 0.90245 0.79670 0.12796 -0.00766 0.21540 1.17430 0.81412 0.74791 0.51511 0.90916 0.80145 0.93901 0.05729 0.25062 0.14075 1.17434 0.81396 0.75776 0.48487 0.90361 0.94074 0.79965 0.14857 -0.00907 0.25265 1.17436 0.81413 0.75216 0.51264 0.92232 0.78178 0.92205 0.02677 0.24125 0.11163 1.17438 0.81415 0.75384 0.51810 0.93959 0.77734 0.90472 0.13318 0.23658 -0.03465 1.17447 0.81406 0.76130 0.50662 0.91998 0.93897 0.71876 0.04453 0.06033 0.19929 1.17418 0.81433 0.72737 0.70373 0.89311 0.92952 0.92185 0.15265 0.22346 0.21118 0.51279 0.23402 0.50954 0.24140 0.51262 0.24938 0.51616 0.19212 0.52041 0.23669 0.50546 0.18531 0.50057 0.19530 0.52012 0.24321 0.52029 0.25286 0.51888 0.25223 0.51948 0.24418 0.51472 0.22241 0.51941 0.25396 0.51872 0.25416 0.51252 0.23351 0.50782 0.25943 0.50890 0.26241 0.51208 0.25220 -3.4869 2.1856 0.3426 4.1295 -130.0041 -131.4597 -121.7052 8.4571 -4.5765 7.4357 -2.2811 -3.7367 6.0178 8.4571 -4.5765 7.4357 -12.2903 -19.0995 12.6439 -3.0160 30.7198 19.6934 -34.1336 21.4267 -19.9835 -16.6391 -6222.9415 -2683.2437 -694.0442 -95.6365 32.2262 81.1155 -39.0821 -108.5905 -26.8148 -1629.2683 -1202.2784 -611.9440 9.9827 -69.9256 -79.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333740 0.000000 5.659580 4.330802 0.000000 3.739550 1.507324 3.753350 0.000000 4.717020 2.420706 4.600409 1.570151 0.000000 4.412190 2.503987 2.281663 1.513561 2.566462 0.000000 4.260197 2.331070 5.099296 2.428219 1.518660 3.374631 0.000000 2.888456 1.430236 4.988310 2.402398 2.405606 3.359581 1.420537 0.000000 5.760657 3.885566 2.284456 2.640262 3.405106 1.453122 4.514951 4.740015 0.000000 4.376616 2.960649 1.401374 2.605569 3.549347 1.393789 3.883808 3.616893 2.287936 0.000000 6.395497 4.784394 1.400049 3.797716 4.563019 2.329908 5.435937 5.561017 1.441291 2.286246 0.000000 5.302632 3.655829 6.075888 3.805645 2.645584 4.609275 1.403293 2.450741 5.648173 4.961159 6.458558 0.000000 2.895624 2.567469 5.911095 3.781826 3.751361 4.603587 2.470034 1.413884 6.023160 4.560042 6.689188 2.864877 0.000000 1.276459 1.403498 4.760981 2.582469 3.772806 3.268519 3.679197 2.516692 4.564768 3.478436 5.316788 4.929968 3.135192 0.000000 6.720949 4.760671 3.621445 3.328457 3.833238 2.644655 5.206790 5.627066 1.421356 3.694602 2.465580 6.296867 6.997777 5.463030 0.000000 5.308557 4.227543 6.843757 4.791833 3.896397 5.574006 2.433174 2.813122 6.754757 5.675489 7.443972 1.418968 2.470462 5.274001 7.542714 0.000000 4.283325 3.798840 6.765525 4.770625 4.309947 5.561885 2.809254 2.422057 6.903635 5.499034 7.536266 2.454151 1.416583 4.534475 7.831970 1.414746 0.000000 7.756135 6.163701 2.554608 5.086795 5.749477 3.682868 6.723237 6.945870 2.500407 3.671891 1.412028 7.680243 8.088523 6.662528 2.885741 8.719662 8.892932 0.000000 2.426318 2.467498 4.661045 2.943250 4.420949 3.306202 4.765781 3.830988 4.259393 3.652901 4.987302 6.118514 4.612966 1.492956 5.002010 6.641020 5.999114 6.185507 0.000000 8.008610 6.122119 4.177356 4.716979 5.161693 3.855822 6.517562 6.978516 2.437044 4.654015 2.799460 7.525928 8.328485 6.758648 1.408304 8.787983 9.129342 2.471497 6.174252 0.000000 8.458700 6.712594 3.767098 5.437388 5.976699 4.256083 7.170977 7.543097 2.833621 4.645024 2.411388 8.136275 8.803455 7.271296 2.469401 9.310858 9.597879 1.409893 6.683472 1.426865 0.000000 2.862133 3.714064 5.635157 4.302078 5.763762 4.581690 6.035829 4.981766 5.415024 4.768308 5.999650 7.352360 5.538154 2.476466 6.101587 7.747997 6.952389 7.092761 1.361836 7.159006 7.597315 0.000000 4.365858 5.013591 6.203477 5.297491 6.809832 5.374802 7.298658 6.360757 5.876708 5.611723 6.365153 8.659802 7.013428 3.904754 6.367005 9.159434 8.424717 7.232953 2.547502 7.214555 7.607513 1.505802 0.000000 4.044696 2.144078 4.378223 1.105519 2.202653 2.150860 3.271826 3.223275 2.856525 3.389839 4.168619 4.629741 4.563445 2.822142 3.149018 5.645142 5.606040 5.320551 2.746828 4.533796 5.445010 4.012746 4.819091 0.000000 5.623778 3.301973 4.314012 2.217132 1.102694 2.601867 2.203862 3.262122 3.063706 3.534485 4.114902 2.980900 4.543874 4.637147 3.405997 4.329882 4.945691 5.164592 5.157254 4.589701 5.339990 6.517359 7.460630 2.844039 0.000000 5.177133 3.022897 5.562621 2.217347 1.107597 3.414051 2.169104 3.043563 4.063199 4.545196 5.360513 3.070742 4.314648 4.250086 4.151804 4.325282 4.809282 6.453148 4.801113 5.463069 6.473847 6.080891 7.061506 2.349208 1.786268 0.000000 3.808913 2.821548 2.175919 3.020135 3.899658 2.245597 3.815969 3.262038 3.355716 1.087883 3.313230 4.794817 3.912510 3.185854 4.743839 5.247444 4.865648 4.655382 3.671492 5.740573 5.704634 4.688294 5.711425 3.904600 4.057978 4.928098 0.000000 6.324919 4.505283 6.486018 4.346963 2.938083 5.062567 2.174734 3.446799 5.881982 5.518565 6.703989 1.096091 3.960950 5.846514 6.359729 2.188794 3.449830 7.805405 6.925105 7.492853 8.140421 8.206119 9.444601 5.099127 2.955630 3.199920 5.505549 0.000000 2.258356 2.868584 6.201154 4.291558 4.579451 5.037771 3.455115 2.177064 6.489955 4.858080 7.079036 3.954981 1.090306 2.918410 7.525601 3.466737 2.199341 8.489497 4.390059 8.849240 9.270566 5.088122 6.590245 4.972215 5.416868 5.126309 4.084074 5.051014 0.000000 6.159747 5.088960 1.017479 4.685182 5.504240 3.257436 5.845812 5.656556 3.269597 2.153607 2.156509 6.723794 6.415365 5.403854 4.551494 7.362625 7.220223 2.919977 5.329237 4.937063 4.283232 6.172228 6.701312 5.346670 5.203265 6.505872 2.554297 7.153296 6.626809 0.000000 6.639188 4.622427 4.479876 3.151112 3.489085 2.992249 4.973769 5.468578 2.195431 4.265479 3.469460 6.067214 6.877834 5.373566 1.096318 7.360277 7.693556 3.981955 4.952080 2.177282 3.461697 6.068019 6.372255 2.718133 3.209491 3.522806 5.228521 6.094398 7.442295 5.459730 0.000000 6.336312 5.321812 7.724386 5.828464 4.813858 6.563535 3.427477 3.908552 7.679414 6.628584 8.322218 2.183238 3.457856 6.359832 8.430741 1.095475 2.180021 9.548700 7.735564 9.628729 10.131660 8.832033 10.250739 6.675449 5.123209 5.170924 6.194391 2.521515 4.369034 8.192666 8.246128 0.000000 4.770568 4.717535 7.606013 5.800588 5.404242 6.549164 3.905224 3.415479 7.914362 6.364130 8.472485 3.444819 2.169632 5.256772 8.889163 2.176059 1.096000 9.832146 6.746521 10.179475 10.599618 7.572480 9.069836 6.619617 6.032509 5.880808 5.619874 4.352943 2.525521 7.969915 8.771452 2.504498 0.000000 8.384410 6.945095 2.901686 5.991440 6.665416 4.522701 7.515821 7.679284 3.498236 4.222077 2.195678 8.411170 8.724705 7.371929 3.981507 9.366837 9.501231 1.095780 6.907345 3.467253 2.185024 7.726915 7.823749 6.299955 6.064995 7.436695 5.077163 8.550381 9.076991 2.880491 5.077688 10.161221 10.384581 0.000000 3.388254 2.686658 4.136041 2.550463 4.092031 2.694151 4.764825 4.115437 3.375693 3.299666 4.194778 6.163140 5.139803 2.245554 3.989349 6.893345 6.454397 5.310784 1.095038 5.122550 5.684806 2.133305 2.795255 2.165848 4.672631 4.456269 3.642274 6.837577 5.112507 4.910397 3.967453 7.982676 7.307491 6.105733 0.000000 8.820293 6.907175 5.272009 5.457767 5.781132 4.791015 7.216313 7.759190 3.433013 5.696386 3.894845 8.187860 9.142458 7.551252 2.171517 9.505944 9.916897 3.452009 6.913601 1.095632 2.180977 7.856522 7.812389 5.127124 5.209215 5.900805 6.777674 8.066960 9.692290 6.028064 2.504338 10.320169 10.987284 4.357234 5.837658 0.000000 9.525558 7.806908 4.698860 6.524742 7.020724 5.350014 8.228215 8.632771 3.929030 5.682122 3.409695 9.151111 9.888879 8.341599 3.451850 10.338766 10.661259 2.169532 7.696433 2.183770 1.095622 8.545244 8.438511 6.495046 6.337202 7.477836 6.722792 9.097686 10.356791 5.076993 4.352591 11.129301 11.659992 2.510894 6.685547 2.496635 0.000000 2.485768 4.016527 6.307896 4.913710 6.272407 5.304129 6.296617 5.085031 6.291586 5.348127 6.837608 7.519688 5.362683 2.630681 7.065108 7.718501 6.761599 7.992113 2.102979 8.169715 8.581842 1.100360 2.241525 4.749502 7.106154 6.598197 5.055514 8.456343 4.724794 6.765115 7.015082 8.771918 7.242342 8.580236 3.086199 8.894271 9.547879 0.000000 4.831483 5.697099 6.389932 6.050996 7.597797 5.933028 8.007903 7.000636 6.407713 5.936443 6.671312 9.346462 7.546118 4.526005 7.009132 9.770833 8.959869 7.469805 3.273841 7.755035 7.964947 2.161666 1.107893 5.697889 8.197990 7.953839 5.953753 10.165554 7.032101 6.732174 7.152043 10.853960 9.538359 7.922130 3.568931 8.408110 8.743707 2.601797 0.000000 4.873411 5.657565 7.248807 5.978384 7.416253 6.245379 7.905600 6.965917 6.743988 6.599719 7.344757 9.250990 7.574459 4.527279 7.097147 9.729127 8.973954 8.192325 3.270581 7.952046 8.456723 2.162577 1.107877 5.377411 8.138139 7.527851 6.691805 10.034684 7.117510 7.784320 6.968341 10.811746 9.588566 8.826011 3.570582 8.448854 9.265884 2.609287 1.772622 0.000000 4.921137 5.068594 5.775423 5.030101 6.543818 4.965099 7.243167 6.482927 5.218965 5.338326 5.720322 8.638134 7.322450 4.196219 5.555955 9.293481 8.706946 6.462554 2.710271 6.294848 6.709191 2.177321 1.103707 4.451571 7.078189 6.774908 5.645298 9.326883 7.047782 6.335111 5.588496 10.388612 9.449647 7.093035 2.500855 6.838104 7.495084 3.148785 1.793176 1.793813 0.000000 0.3369363 0.1952066 0.1425205 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= 256 256 257 257 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13358 LenP2D= 42329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.979083052964 -955.954824534638 0.024258518326 -956.229572467374 -0.274747932736 -956.268727162562 -0.039154695188 -956.375489718786 -0.106762556224 -956.382245419153 -0.006755700367 -956.383945525537 -0.001700106383 -956.384097016508 -0.000151490971 -956.384111787263 -0.000014770755 -956.384130044431 -0.000018257168 -956.384130049394 -0.000000004963 -956.384130581996 -0.000000532602 -956.384130786852 -0.000000204856 -956.384130827460 -0.000000040608 -956.384130831178 -0.000000003718 -956.384130831412 -0.000000000234 -956.384130831405 0.000000000007 -956.384130831 17 9.524041399090e+02 -5.843244799922e+03 2.125347555949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37183437e+00 8.59879546e-01 1.34800665e-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 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 0.050308574 -0.044679281 0.027454996 0.001007905 0.008677537 -0.003190396 0.003225557 -0.004577817 -0.022862735 0.002605652 -0.007368111 -0.005864294 -0.002798141 0.005054113 -0.008383090 -0.007614466 -0.003228245 -0.001272141 -0.005483360 -0.013578170 0.003635055 -0.018494034 0.002288260 -0.007526180 0.003448564 0.003902552 0.012794710 -0.006757441 0.001267495 0.002600233 0.002649824 0.001610971 0.006982425 0.004819519 0.006029494 -0.000118462 0.008787256 -0.014367936 0.008383920 -0.034946759 0.043659629 -0.023490988 0.012045323 -0.002422722 -0.004497427 0.007546569 0.010864088 -0.001825664 0.006260709 -0.005588093 0.004535732 0.011803675 0.001773165 0.013488763 0.004804910 0.019099704 0.003089730 -0.014640818 0.000267107 -0.004145348 -0.012604963 -0.001493299 -0.012433204 -0.003635220 -0.016529743 -0.002822796 -0.011525255 -0.004142243 -0.001760801 0.001209539 0.004010687 0.007583767 -0.001349551 -0.002170508 -0.000067575 0.000343534 -0.000302822 -0.001575773 0.004714032 -0.000031827 0.004909653 -0.000650311 0.005724535 -0.002393354 -0.000632866 0.002237272 -0.001167396 -0.002691485 0.002992226 0.014126553 0.001465083 -0.001214429 -0.005932561 0.004984197 0.003189964 0.000414206 0.003728736 -0.001085180 0.001743002 -0.004572328 0.001660122 0.005796626 -0.004347973 -0.000564289 -0.002838664 -0.002330275 -0.000735008 -0.004273466 -0.004241725 0.000508475 0.000469225 0.004007179 0.003532308 0.001619649 -0.000070074 -0.004560882 0.001951124 0.000541867 -0.003704206 -0.003657837 -0.000921158 0.003995104 0.000520786 0.050308574 0.010701835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.397501934339 -956.397528884049 -0.000026949710 -956.397526795627 0.000002088422 -956.397529160436 -0.000002364809 -956.397529213161 -0.000000052725 -956.397529223699 -0.000000010538 -956.397529224694 -0.000000000995 -956.397529224663 0.000000000031 -956.397529224641 0.000000000022 -956.397529225 9 9.515372852471e+02 -5.805980566081e+03 2.107188177442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 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 -18.722050 -14.049926 -14.040162 -9.993876 -9.959657 -9.944304 -9.940382 -9.938327 -9.913685 -9.911944 -9.911468 -9.910755 -9.910293 -9.907953 -9.907239 -9.906428 -9.902934 -9.902141 -9.901760 -9.898857 -9.898238 -9.897121 -9.893914 -0.938137 -0.904188 -0.871960 -0.769079 -0.767721 -0.737042 -0.724180 -0.709251 -0.677729 -0.673475 -0.663416 -0.649222 -0.637317 -0.588833 -0.579964 -0.569320 -0.543721 -0.532482 -0.518640 -0.510059 -0.493893 -0.481640 -0.457065 -0.446329 -0.432087 -0.430268 -0.423999 -0.414972 -0.400778 -0.391138 -0.388227 -0.385541 -0.380328 -0.377478 -0.372264 -0.362185 -0.358816 -0.357637 -0.348641 -0.344502 -0.339409 -0.332413 -0.319769 -0.312330 -0.310276 -0.307721 -0.302557 -0.300421 -0.293014 -0.257891 -0.250046 -0.223373 -0.216601 -0.207127 -0.195084 -0.187687 -0.180287 -0.070620 -0.050924 -0.031553 -0.018020 -0.016930 0.013670 0.045165 0.048338 0.071027 0.081364 0.095811 0.098169 0.101060 0.105683 0.107478 0.111927 0.122081 0.123638 0.126974 0.135874 0.140027 0.144216 0.148872 0.151791 0.159737 0.161135 0.162264 0.164368 0.174340 0.177953 0.179957 0.192721 0.198878 0.202082 0.206221 0.216263 0.219299 0.233130 0.239198 0.245330 0.248630 0.255617 0.258666 0.261787 0.269369 0.273880 0.279771 0.281725 0.283708 0.286387 0.300024 0.303818 0.309167 0.316093 0.325472 0.327843 0.332529 0.335275 0.341142 0.341769 0.348019 0.351569 0.356562 0.362580 0.369017 0.372376 0.375556 0.378546 0.385517 0.387871 0.388956 0.397430 0.398770 0.401729 0.410101 0.415355 0.418306 0.423472 0.429950 0.436286 0.447508 0.453339 0.454147 0.460009 0.471972 0.477922 0.488054 0.489726 0.501655 0.505231 0.518404 0.527414 0.543230 0.550344 0.560910 0.564456 0.577353 0.584286 0.594060 0.603830 0.609632 0.615927 0.617773 0.621689 0.633696 0.638841 0.662254 0.676706 0.684457 0.701720 0.718338 0.726336 0.736249 0.765909 0.776143 0.802261 0.814735 0.830179 0.834124 0.851792 0.868236 0.887237 0.892222 0.911074 0.916114 0.921660 0.934855 0.942595 0.945777 0.962311 0.968507 0.994918 0.996250 1.001726 1.010171 1.032209 1.042191 1.060222 1.072173 1.091137 1.096370 1.122411 1.127569 1.148193 1.164820 1.170061 1.187748 1.195216 1.210815 1.223097 1.253858 1.293357 1.312752 1.319214 1.347198 1.377475 1.389745 1.435113 1.458995 1.472045 1.486554 1.578077 1.723313 22.287703 22.343256 22.382244 22.506309 22.530355 22.552692 22.571973 22.578634 22.593858 22.616185 22.628144 22.655874 22.661941 22.679491 22.681225 22.709358 22.736865 22.751953 22.791841 22.802652 31.495277 31.563045 41.579891 29.117502 22.045263 22.044705 15.957549 15.958379 15.954094 15.954434 15.955289 15.956289 15.955300 15.955664 15.952461 15.953372 15.954972 15.953275 15.956670 15.956268 15.955013 15.953898 15.955914 15.956323 15.956483 15.954427 2.343269 1.822397 2.032548 1.556984 1.569216 1.641571 1.545479 1.565221 1.614295 1.674433 1.670137 1.637433 1.558638 1.579203 1.499873 1.526727 1.538221 1.456867 1.531497 1.489457 1.277680 1.318465 1.253326 1.405059 1.512886 1.207410 1.241834 1.300081 1.419365 1.277451 1.399698 1.271374 1.201371 1.275272 0.994646 1.224853 1.466816 1.380285 1.436483 1.611627 1.351156 1.423881 1.420515 1.195213 1.459910 1.365510 1.492870 1.114473 1.463606 1.354235 1.187082 1.467491 1.167739 1.274648 2.348449 1.430102 1.608767 1.638572 1.430604 1.384664 1.529848 1.562834 1.590484 1.362270 1.813603 1.519998 1.244296 1.453452 1.093532 1.389861 1.387088 1.544859 1.395804 1.467993 1.257810 1.158243 1.175312 1.171685 1.221330 1.268595 1.385148 1.185763 1.342072 1.346959 1.017957 1.345550 1.633669 1.803946 1.340624 1.482353 1.271272 1.252894 1.415514 1.475524 1.383645 1.243397 1.586156 1.262790 1.472033 1.474587 1.148861 1.374393 1.573403 1.569840 1.497244 1.432240 1.608452 1.720362 1.465505 1.709813 1.710084 1.391694 1.526524 1.864803 1.600904 1.624689 1.778098 2.067253 1.632792 1.831985 1.640023 1.854078 1.644950 1.494311 1.842851 1.711753 1.841984 1.776973 1.860575 1.820004 1.849466 1.779638 1.853470 2.009482 2.170574 1.908011 2.055060 2.192057 1.970766 1.832062 1.991500 2.283398 1.975493 2.129606 2.110531 2.156514 1.949556 2.331268 2.361906 2.025460 1.730102 2.058340 1.895022 2.238998 2.480833 2.149764 2.101741 2.302732 2.059360 2.367717 3.116770 2.579457 2.608440 1.806271 2.139600 2.563174 2.606492 2.658890 2.973894 2.426423 2.362372 2.518759 2.533233 2.505640 2.733192 2.508048 2.559643 2.912453 2.604942 2.807027 2.966956 2.956023 2.868507 2.865282 2.926245 2.912532 2.985646 2.947375 2.886506 2.854079 2.887255 2.989977 2.954168 2.938098 2.536889 2.649751 2.803427 2.815877 2.733308 2.770581 2.712960 2.741485 2.668983 2.705624 2.771801 2.728735 2.837320 2.736587 2.739876 3.021054 2.737141 3.011764 2.874781 3.096882 3.012139 3.055669 2.940626 3.645433 3.896497 5.162727 57.410507 57.407406 57.407492 57.407344 57.400866 57.409756 57.408669 57.404620 57.404738 57.391662 57.406799 57.399758 57.394918 57.397650 57.397304 57.390966 57.396393 57.392789 57.384229 57.385282 80.071972 80.071573 105.844118 9.515372852471D+02 PT5342.500S 2018-03-12T23:23:48.000+01:00 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 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 -0.245881 -0.278479 -0.412430 -0.275507 -0.583054 0.436114 0.250612 0.227560 0.083392 -0.423440 0.223836 -0.404153 -0.331850 0.137057 -0.424527 -0.251536 -0.229606 -0.349727 -0.267088 -0.259094 -0.217224 -0.138304 -0.751369 0.253188 0.249056 0.238001 0.291718 0.242900 0.309225 0.304136 0.236664 0.226845 0.228888 0.236343 0.262865 0.226626 0.227118 0.253968 0.232752 0.228688 0.235719 0.00000 -9.94430 -9.94038 -9.93833 -9.91369 -9.91194 -9.91147 -9.91075 -9.91029 -9.90795 -9.90724 -9.90643 -9.90293 -9.90214 -9.90176 -9.89886 -9.89824 -9.89712 -9.89391 -0.93814 -0.90419 -0.87196 -0.76908 -0.76772 -0.73704 -0.72418 -0.70925 -0.67773 -0.67348 -0.66342 -0.64922 -0.63732 -0.58883 -0.57996 -0.56932 -0.54372 -0.53248 -0.51864 -0.51006 -0.49389 -0.48164 -0.45706 -0.44633 -0.43209 -0.43027 -0.42400 -0.41497 -0.40078 -0.39114 -0.38823 -0.38554 -0.38033 -0.37748 -0.37226 -0.36219 -0.35882 -0.35764 -0.34864 -0.34450 -0.33941 -0.33241 -0.31977 -0.31233 -0.31028 -0.30772 -0.30256 -0.30042 -0.29301 -0.25789 -0.25005 -0.22337 -0.21660 -0.20713 -0.19508 -0.18769 -0.18029 -0.07062 -0.05092 -0.03155 -0.01802 -0.01693 0.01367 0.04517 0.04834 0.07103 0.08136 0.09581 0.09817 0.10106 0.10568 0.10748 0.11193 0.12208 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0.51007 0.23841 0.51112 0.25281 0.51206 0.20216 0.51613 0.24521 0.50642 0.18295 0.49307 0.19770 0.51653 0.25179 0.51608 0.25949 0.51578 0.25929 0.51466 0.25546 0.51571 0.24004 0.51606 0.26197 0.51585 0.26072 0.50951 0.23429 0.50526 0.26332 0.50522 0.26339 0.51035 0.26072 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 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 -0.290146 -0.267230 -0.417342 -0.265034 -0.580529 0.395676 0.254852 0.244624 0.086529 -0.389418 0.234937 -0.398700 -0.341252 0.151214 -0.410757 -0.250825 -0.221817 -0.350003 -0.265202 -0.256178 -0.217166 -0.120596 -0.747393 0.241368 0.251518 0.236077 0.285781 0.238667 0.310625 0.309227 0.231673 0.224426 0.224927 0.229878 0.244251 0.221969 0.223425 0.256202 0.231417 0.231391 0.228932 0.00000 -1.43411376e+00 5.85443340e-01 2.28942617e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6452 1.4880 0.5819 3.9800 -133.0113 -131.5865 -120.0524 9.5941 -3.8518 1.3079 -4.7945 -3.3698 8.1643 9.5941 -3.8518 1.3079 -6.0863 -39.7122 21.3491 -13.5442 51.9512 29.5805 -33.6207 13.1436 -18.9300 -4.5476 -5924.3850 -3233.7818 -727.4263 87.1435 59.5952 360.2064 -1.0559 -96.0637 -1.7785 -1626.1733 -1113.4441 -740.7578 14.2347 -27.4234 -3.4040 0 -956.3975292 6.207E-9 3.881E-5 -3.5646264,-2.5053463,6.0699726,7.1330107,-2.8637547,0.9724137 C01 [X(C20H18N2O1)] -1.4341138 0.5854433 0.2289426 @ -0.000001631 0.000047341 -0.000002051 0.000050585 -0.000100396 0.000133958 -0.000066477 -0.000124620 0.000089960 -0.000053104 0.000045983 0.000009055 0.000035981 -0.000011326 -0.000015438 0.000018149 0.000095231 0.000019141 -0.000039512 -0.000035370 -0.000006584 0.000072752 0.000036718 -0.000023504 -0.000013361 -0.000098938 -0.000060333 0.000054701 0.000001978 -0.000042599 0.000023239 0.000131421 0.000010088 0.000024800 0.000026444 0.000004367 -0.000036375 0.000057377 0.000003813 -0.000047451 0.000044119 -0.000091706 -0.000033429 -0.000032572 0.000025083 -0.000040890 -0.000011641 -0.000012123 0.000003740 -0.000029105 0.000008103 -0.000032372 0.000036323 -0.000035525 -0.000014782 -0.000082334 0.000044569 0.000005506 0.000006078 0.000001930 0.000035835 -0.000015188 0.000008074 -0.000001523 0.000030229 0.000011935 0.000076860 0.000037524 0.000033163 0.000016576 -0.000005755 -0.000033965 0.000004397 0.000005711 0.000015423 -0.000012296 0.000022810 0.000009995 -0.000006668 0.000002675 -0.000026037 -0.000001568 -0.000027218 0.000000518 -0.000012631 -0.000026947 -0.000006793 0.000004129 0.000015587 -0.000051893 0.000005141 0.000010031 0.000016702 0.000000757 -0.000016957 0.000008823 -0.000009488 0.000022183 -0.000001205 0.000010426 -0.000004933 -0.000024181 0.000027072 -0.000017750 0.000000823 0.000011871 -0.000003056 0.000005093 0.000004020 -0.000012519 -0.000003831 -0.000020841 -0.000004373 -0.000006924 -0.000018549 0.000004300 -0.000017705 -0.000015849 0.000006622 -0.000000733 -0.000007743 -0.000025688 0.000002516 284.2267999999998 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000273799 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2267999999998 0 1 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21522.inp" -scrdir="/scratch/" chk=000273799-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 000273799 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000064 0.035090 0.009417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.429367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.8575325653 266 624 266 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 41 41 41 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 0 284.2267999999998 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333741 0.000000 5.659580 4.330803 0.000000 3.739551 1.507325 3.753350 0.000000 4.717020 2.420707 4.600409 1.570151 0.000000 4.412190 2.503987 2.281663 1.513560 2.566461 0.000000 4.260197 2.331070 5.099296 2.428218 1.518660 3.374630 0.000000 2.888456 1.430236 4.988311 2.402399 2.405606 3.359581 1.420536 0.000000 5.760657 3.885566 2.284455 2.640262 3.405106 1.453123 4.514951 4.740015 0.000000 4.376616 2.960649 1.401374 2.605568 3.549348 1.393789 3.883808 3.616894 2.287936 0.000000 6.395497 4.784394 1.400048 3.797715 4.563019 2.329908 5.435937 5.561017 1.441291 2.286246 0.000000 5.302633 3.655829 6.075888 3.805645 2.645584 4.609275 1.403294 2.450741 5.648173 4.961159 6.458559 0.000000 2.895623 2.567469 5.911095 3.781826 3.751361 4.603586 2.470034 1.413884 6.023160 4.560042 6.689187 2.864877 0.000000 1.276458 1.403498 4.760982 2.582470 3.772807 3.268520 3.679196 2.516692 4.564768 3.478436 5.316788 4.929968 3.135192 0.000000 6.720949 4.760671 3.621444 3.328456 3.833238 2.644656 5.206790 5.627066 1.421356 3.694602 2.465580 6.296867 6.997776 5.463031 0.000000 5.308558 4.227544 6.843758 4.791833 3.896398 5.574006 2.433175 2.813123 6.754757 5.675490 7.443973 1.418968 2.470463 5.274001 7.542714 0.000000 4.283325 3.798841 6.765525 4.770626 4.309948 5.561885 2.809255 2.422057 6.903635 5.499034 7.536266 2.454152 1.416584 4.534476 7.831970 1.414746 0.000000 7.756135 6.163701 2.554608 5.086794 5.749476 3.682869 6.723237 6.945870 2.500407 3.671891 1.412028 7.680244 8.088523 6.662528 2.885741 8.719663 8.892932 0.000000 2.426318 2.467498 4.661046 2.943250 4.420949 3.306202 4.765781 3.830988 4.259393 3.652901 4.987302 6.118514 4.612965 1.492956 5.002010 6.641020 5.999115 6.185507 0.000000 8.008610 6.122119 4.177356 4.716978 5.161692 3.855823 6.517562 6.978516 2.437045 4.654016 2.799460 7.525928 8.328485 6.758649 1.408304 8.787983 9.129342 2.471498 6.174253 0.000000 8.458700 6.712594 3.767098 5.437388 5.976699 4.256083 7.170978 7.543098 2.833622 4.645025 2.411389 8.136276 8.803455 7.271297 2.469401 9.310859 9.597880 1.409894 6.683472 1.426864 0.000000 2.862133 3.714064 5.635158 4.302079 5.763762 4.581690 6.035829 4.981767 5.415024 4.768308 5.999649 7.352360 5.538154 2.476467 6.101587 7.747997 6.952390 7.092761 1.361836 7.159006 7.597315 0.000000 4.365858 5.013591 6.203477 5.297491 6.809832 5.374801 7.298658 6.360757 5.876708 5.611723 6.365153 8.659802 7.013428 3.904754 6.367005 9.159435 8.424717 7.232952 2.547502 7.214555 7.607513 1.505802 0.000000 4.044697 2.144078 4.378222 1.105519 2.202652 2.150860 3.271826 3.223275 2.856525 3.389839 4.168619 4.629741 4.563445 2.822142 3.149017 5.645142 5.606040 5.320551 2.746828 4.533796 5.445010 4.012746 4.819091 0.000000 5.623778 3.301972 4.314012 2.217131 1.102693 2.601866 2.203861 3.262122 3.063705 3.534485 4.114902 2.980900 4.543874 4.637147 3.405997 4.329882 4.945691 5.164592 5.157253 4.589700 5.339991 6.517359 7.460629 2.844038 0.000000 5.177133 3.022897 5.562621 2.217347 1.107597 3.414051 2.169103 3.043563 4.063199 4.545196 5.360513 3.070742 4.314648 4.250086 4.151804 4.325282 4.809283 6.453148 4.801113 5.463069 6.473848 6.080892 7.061506 2.349208 1.786268 0.000000 3.808914 2.821548 2.175919 3.020135 3.899659 2.245597 3.815969 3.262038 3.355716 1.087883 3.313230 4.794816 3.912510 3.185854 4.743839 5.247444 4.865648 4.655382 3.671493 5.740574 5.704635 4.688295 5.711425 3.904600 4.057977 4.928099 0.000000 6.324919 4.505283 6.486018 4.346962 2.938083 5.062566 2.174734 3.446798 5.881982 5.518565 6.703988 1.096091 3.960951 5.846514 6.359729 2.188794 3.449830 7.805404 6.925105 7.492853 8.140421 8.206120 9.444601 5.099127 2.955630 3.199919 5.505548 0.000000 2.258356 2.868585 6.201155 4.291558 4.579452 5.037771 3.455115 2.177064 6.489955 4.858080 7.079036 3.954981 1.090305 2.918410 7.525601 3.466737 2.199341 8.489497 4.390059 8.849240 9.270566 5.088122 6.590245 4.972215 5.416868 5.126309 4.084074 5.051014 0.000000 6.159747 5.088960 1.017479 4.685182 5.504240 3.257436 5.845812 5.656556 3.269597 2.153607 2.156510 6.723795 6.415365 5.403855 4.551494 7.362626 7.220224 2.919977 5.329237 4.937064 4.283233 6.172228 6.701312 5.346670 5.203265 6.505873 2.554297 7.153296 6.626809 0.000000 6.639188 4.622427 4.479876 3.151112 3.489085 2.992250 4.973769 5.468578 2.195431 4.265480 3.469460 6.067215 6.877835 5.373566 1.096318 7.360278 7.693557 3.981955 4.952080 2.177281 3.461697 6.068019 6.372255 2.718133 3.209491 3.522807 5.228521 6.094397 7.442295 5.459730 0.000000 6.336312 5.321812 7.724386 5.828463 4.813857 6.563534 3.427477 3.908552 7.679413 6.628584 8.322218 2.183237 3.457857 6.359832 8.430740 1.095475 2.180021 9.548700 7.735564 9.628728 10.131660 8.832033 10.250739 6.675449 5.123208 5.170923 6.194390 2.521514 4.369034 8.192666 8.246127 0.000000 4.770567 4.717535 7.606013 5.800588 5.404243 6.549164 3.905224 3.415479 7.914361 6.364130 8.472485 3.444819 2.169632 5.256771 8.889163 2.176059 1.096000 9.832146 6.746521 10.179475 10.599618 7.572480 9.069835 6.619617 6.032509 5.880809 5.619873 4.352943 2.525520 7.969915 8.771452 2.504499 0.000000 8.384409 6.945095 2.901685 5.991440 6.665416 4.522701 7.515820 7.679284 3.498236 4.222077 2.195678 8.411170 8.724705 7.371929 3.981506 9.366838 9.501231 1.095780 6.907345 3.467252 2.185025 7.726915 7.823749 6.299954 6.064994 7.436695 5.077163 8.550381 9.076991 2.880491 5.077688 10.161220 10.384581 0.000000 3.388254 2.686658 4.136042 2.550463 4.092031 2.694151 4.764826 4.115438 3.375693 3.299667 4.194777 6.163141 5.139803 2.245555 3.989349 6.893346 6.454398 5.310784 1.095038 5.122550 5.684806 2.133305 2.795255 2.165848 4.672631 4.456270 3.642275 6.837578 5.112507 4.910397 3.967453 7.982676 7.307491 6.105733 0.000000 8.820294 6.907175 5.272009 5.457767 5.781132 4.791016 7.216313 7.759190 3.433014 5.696387 3.894845 8.187861 9.142459 7.551253 2.171518 9.505945 9.916898 3.452010 6.913601 1.095632 2.180977 7.856523 7.812389 5.127124 5.209215 5.900806 6.777675 8.066960 9.692291 6.028065 2.504338 10.320169 10.987284 4.357235 5.837659 0.000000 9.525558 7.806909 4.698860 6.524742 7.020724 5.350015 8.228216 8.632772 3.929031 5.682123 3.409696 9.151112 9.888879 8.341600 3.451850 10.338767 10.661260 2.169533 7.696434 2.183770 1.095622 8.545244 8.438510 6.495046 6.337203 7.477837 6.722793 9.097686 10.356791 5.076994 4.352590 11.129301 11.659993 2.510895 6.685547 2.496635 0.000000 2.485768 4.016527 6.307895 4.913711 6.272407 5.304129 6.296617 5.085031 6.291586 5.348127 6.837607 7.519688 5.362682 2.630680 7.065108 7.718501 6.761600 7.992112 2.102979 8.169715 8.581842 1.100360 2.241525 4.749502 7.106154 6.598197 5.055514 8.456343 4.724794 6.765115 7.015082 8.771918 7.242342 8.580236 3.086199 8.894272 9.547879 0.000000 4.831483 5.697099 6.389932 6.050997 7.597797 5.933028 8.007902 7.000636 6.407714 5.936443 6.671312 9.346462 7.546117 4.526005 7.009133 9.770833 8.959869 7.469805 3.273840 7.755036 7.964947 2.161665 1.107892 5.697889 8.197989 7.953839 5.953754 10.165554 7.032101 6.732174 7.152043 10.853960 9.538359 7.922130 3.568931 8.408111 8.743708 2.601796 0.000000 4.873411 5.657564 7.248807 5.978384 7.416253 6.245378 7.905600 6.965916 6.743988 6.599719 7.344756 9.250990 7.574459 4.527279 7.097147 9.729127 8.973954 8.192325 3.270581 7.952046 8.456722 2.162577 1.107877 5.377411 8.138138 7.527851 6.691806 10.034683 7.117510 7.784320 6.968341 10.811746 9.588566 8.826011 3.570582 8.448854 9.265884 2.609287 1.772621 0.000000 4.921136 5.068594 5.775423 5.030101 6.543818 4.965099 7.243166 6.482927 5.218965 5.338325 5.720322 8.638134 7.322450 4.196219 5.555955 9.293481 8.706946 6.462553 2.710271 6.294848 6.709191 2.177320 1.103706 4.451572 7.078189 6.774908 5.645299 9.326882 7.047782 6.335111 5.588497 10.388612 9.449646 7.093035 2.500854 6.838104 7.495084 3.148785 1.793176 1.793812 0.000000 C20H18N2O 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 0 284.2267999999998 AuxInfo=1/0/N:23,22,16,20,21,17,19,12,15,18,13,5,10,7,9,6,11,8,4,14,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,23.1/rA:41O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s2s7;s6;s3s6;s3s9;s7;s8;s1s2;s9;s12;s13s16;s11;s14;s15;s18s20;s19;s22;s4;s5;s5;s10;s12;s13;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369362 0.1952066 0.1425205 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= 15225 NPrTT= 78352 LenC2= 13358 LenP2D= 42329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.02D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -956.008721393073 -955.925283651978 0.083437741095 -956.240353305721 -0.315069653743 -956.288038210234 -0.047684904513 -956.385153411544 -0.097115201310 -956.395660207121 -0.010506795577 -956.397182850016 -0.001522642895 -956.397371830175 -0.000188980159 -956.397391558590 -0.000019728415 -956.397513133767 -0.000121575178 -956.397512688792 0.000000444975 -956.397513733746 -0.000001044953 -956.397513888985 -0.000000155239 -956.397513958825 -0.000000069840 -956.397513968689 -0.000000009864 -956.397513969006 -0.000000000317 -956.397513969049 -0.000000000043 -956.397513969034 0.000000000014 -956.397513969 18 9.515373387131e+02 -5.805980469949e+03 2.107188084701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062421. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 5.77D+02 1.29D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.13D+02 2.31D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.95D-01 7.04D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.73D-04 1.25D-03. 92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.40D-08 2.12D-05. 12 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.52D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 2.11D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 599 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.613 17.117 253.667 -28.967 14.028 175.739 513.036 4.609 465.783 -87.033 54.339 381.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4649.500S 2018-03-12T23:43:21.000+01:00 -18.72206 -14.04992 -14.04016 -9.99389 -9.95966 -9.94431 -9.94037 -9.93832 -9.91369 -9.91195 -9.91147 -9.91075 -9.91028 -9.90796 -9.90723 -9.90643 -9.90294 -9.90214 -9.90177 -9.89885 -9.89824 -9.89712 -9.89391 -0.93814 -0.90419 -0.87196 -0.76908 -0.76772 -0.73704 -0.72418 -0.70925 -0.67773 -0.67348 -0.66342 -0.64922 -0.63732 -0.58883 -0.57996 -0.56932 -0.54372 -0.53248 -0.51864 -0.51006 -0.49389 -0.48164 -0.45707 -0.44633 -0.43209 -0.43027 -0.42400 -0.41497 -0.40078 -0.39114 -0.38823 -0.38554 -0.38033 -0.37748 -0.37226 -0.36219 -0.35882 -0.35764 -0.34864 -0.34450 -0.33941 -0.33241 -0.31977 -0.31233 -0.31028 -0.30772 -0.30256 -0.30042 -0.29301 -0.25789 -0.25005 -0.22338 -0.21660 -0.20713 -0.19509 -0.18769 -0.18029 -0.07062 -0.05093 -0.03156 -0.01802 -0.01693 0.01368 0.04517 0.04833 0.07102 0.08136 0.09581 0.09816 0.10106 0.10568 0.10748 0.11192 0.12208 0.12364 0.12697 0.13588 0.14002 0.14422 0.14887 0.15179 0.15973 0.16113 0.16226 0.16436 0.17433 0.17795 0.17996 0.19272 0.19889 0.20207 0.20623 0.21627 0.21929 0.23314 0.23919 0.24531 0.24861 0.25562 0.25866 0.26178 0.26936 0.27386 0.27977 0.28173 0.28369 0.28636 0.30002 0.30382 0.30917 0.31608 0.32548 0.32784 0.33254 0.33524 0.34114 0.34176 0.34802 0.35161 0.35657 0.36258 0.36903 0.37237 0.37556 0.37854 0.38551 0.38790 0.38895 0.39745 0.39878 0.40171 0.41011 0.41537 0.41830 0.42346 0.42994 0.43630 0.44750 0.45333 0.45415 0.46003 0.47199 0.47794 0.48805 0.48969 0.50167 0.50523 0.51840 0.52740 0.54322 0.55040 0.56092 0.56445 0.57735 0.58430 0.59406 0.60382 0.60965 0.61593 0.61776 0.62169 0.63370 0.63886 0.66226 0.67669 0.68445 0.70172 0.71834 0.72633 0.73623 0.76591 0.77614 0.80227 0.81475 0.83017 0.83414 0.85178 0.86824 0.88723 0.89224 0.91107 0.91612 0.92165 0.93485 0.94258 0.94578 0.96231 0.96850 0.99493 0.99622 1.00172 1.01018 1.03220 1.04216 1.06022 1.07217 1.09115 1.09637 1.12241 1.12757 1.14821 1.16484 1.17006 1.18776 1.19524 1.21082 1.22309 1.25386 1.29335 1.31277 1.31921 1.34720 1.37747 1.38974 1.43511 1.45899 1.47205 1.48656 1.57809 1.72329 22.28771 22.34326 22.38224 22.50631 22.53035 22.55270 22.57197 22.57863 22.59386 22.61619 22.62814 22.65588 22.66194 22.67950 22.68122 22.70936 22.73686 22.75195 22.79185 22.80266 31.49529 31.56305 41.57988 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 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 -0.290053 -0.267171 -0.417410 -0.265052 -0.580732 0.395673 0.255149 0.244836 0.086384 -0.389211 0.235032 -0.398924 -0.341187 0.150961 -0.410927 -0.250879 -0.221820 -0.349943 -0.265269 -0.256135 -0.217152 -0.120561 -0.747399 0.241412 0.251524 0.236083 0.285736 0.238669 0.310576 0.309227 0.231717 0.224433 0.224942 0.229866 0.244291 0.221961 0.223425 0.256168 0.231420 0.231400 0.228940 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 -0.290053 -0.267171 -0.108183 -0.023641 -0.093125 0.395673 0.255149 0.244836 0.086384 -0.103475 0.235032 -0.160255 -0.030611 0.150961 -0.179210 -0.026446 0.003121 -0.120076 -0.020979 -0.034174 0.006273 0.135608 -0.055639 0.00000 1.48650707e+00 -4.32631847e-01 2.34756243e-01 2.95612922e+02 1.71171651e+01 2.53667195e+02 -2.89672319e+01 1.40275964e+01 1.75738651e+02 -5.7912 -0.0003 0.0002 0.0006 2.7736 7.0296 18.8065 34.1750 43.7933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6728 34.0237 43.7768 58.0560 86.5575 93.9912 123.6098 127.5662 162.1826 196.5368 202.7358 213.9433 221.3681 228.0514 240.0985 302.3027 350.4223 367.4042 395.4338 414.5038 423.2379 427.1533 449.3692 511.9381 530.4870 537.5804 545.2468 576.5972 582.6163 601.2141 614.1106 644.6886 665.8435 698.0551 732.6619 743.4863 750.1909 764.7094 765.8608 769.1653 779.8698 819.2826 834.4753 839.4758 851.9958 868.3201 876.8024 897.8027 932.6029 941.7513 964.8893 972.3498 978.5784 980.3582 987.2272 1008.4637 1011.6340 1022.5449 1047.2859 1054.9478 1078.1319 1096.5239 1102.8699 1119.4388 1131.1998 1158.2877 1167.0692 1167.9734 1169.2401 1219.4254 1230.6300 1237.7078 1252.1935 1271.3359 1284.9572 1294.3252 1298.7690 1302.4487 1313.7345 1356.5645 1369.6587 1391.4196 1393.6047 1404.0607 1421.7117 1448.3083 1458.2203 1460.2004 1461.6041 1466.5192 1474.2457 1481.7618 1547.0053 1562.9567 1586.3520 1601.3724 1613.4033 1632.0476 1665.9385 2966.0729 2983.7433 3012.4337 3038.2184 3068.2540 3080.2073 3109.5969 3122.2714 3124.6967 3130.4054 3136.4124 3144.4245 3145.2736 3159.0058 3163.1783 3204.9110 3232.4103 3611.7112 4.9725 4.7329 4.4400 5.0025 2.8362 4.2595 1.9169 4.4216 3.5172 1.8013 2.4870 4.7701 4.0594 3.6760 3.2161 4.9548 5.6526 5.6092 6.3022 3.7282 2.8629 3.0141 4.2654 3.5325 1.5816 2.8856 6.0508 3.0876 4.4858 4.9534 5.9751 3.4083 3.4144 3.2725 3.3042 4.7537 1.3504 1.5908 3.3412 5.1751 4.1033 1.5398 2.1241 3.3704 1.4881 5.0240 1.3110 2.2989 1.3793 1.4987 2.2250 1.2996 1.1987 2.1930 1.3066 2.7367 2.1611 2.1119 3.7160 1.5882 2.6273 1.9670 2.0564 2.3062 1.4181 1.1780 1.2474 1.1475 1.4679 2.0951 1.6007 1.9352 1.6014 1.7343 1.5297 1.6665 1.8913 1.6596 1.5882 1.7577 3.2350 5.1220 1.2429 5.0702 2.3087 2.4339 1.0479 1.6351 2.2504 1.0919 2.5586 3.0126 8.9317 6.0455 6.1705 7.5961 7.2679 6.8145 5.7809 1.0370 1.0679 1.0837 1.0958 1.0972 1.0976 1.0920 1.0856 1.0861 1.0887 1.0914 1.0950 1.0906 1.0986 1.1001 1.0948 1.0987 1.0810 0.0010 0.0032 0.0050 0.0099 0.0125 0.0222 0.0173 0.0424 0.0545 0.0410 0.0602 0.1286 0.1172 0.1126 0.1092 0.2668 0.4090 0.4461 0.5806 0.3774 0.3022 0.3240 0.5075 0.5455 0.2622 0.4913 1.0599 0.6048 0.8971 1.0549 1.3277 0.8346 0.8919 0.9395 1.0450 1.5482 0.4478 0.5481 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