Gaussian 09 GINC-KIMIK2020 CBGUSER 000281025 EM64L-G09RevD.01 24-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 250.18739999999985 0 1 AuxInfo=1/0/N:16,8,19,20,14,15,17,18,9,10,12,13,11,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:39OO1NCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s6;s6;s2s3;s7;s7;s9;s10;s11;s12;s13;s14s15;s17s18;s4;s5;s8;s8;s8;s9;s10;s12;s13;s1;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10365.inp" -scrdir="/scratch/" chk=000281025.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 000281025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 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 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 5 30 11 4 8 11 5 6 21 7 22 9 10 12 13 23 24 25 14 26 15 27 16 17 28 18 29 19 31 19 32 33 34 35 20 36 20 37 38 39 1.4403 0.9808 1.2222 1.4793 1.4836 1.4077 1.5674 1.5214 1.1284 1.5115 1.1126 1.4033 1.4026 1.4018 1.4025 1.1102 1.0993 1.103 1.3976 1.0894 1.3977 1.0892 1.5002 1.3973 1.0926 1.3974 1.0894 1.3983 1.0896 1.3982 1.0894 1.103 1.1028 1.0959 1.3985 1.0887 1.3988 1.0893 1.0888 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 3 3 3 5 5 6 1 1 1 4 4 7 4 4 9 5 5 12 3 3 3 23 23 24 6 6 14 6 6 15 2 2 3 7 7 17 7 7 18 9 9 19 10 10 19 11 11 11 33 33 34 12 12 20 13 13 20 14 14 15 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 30 8 11 11 5 6 21 6 21 21 4 7 22 7 22 22 9 10 10 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 3 16 16 17 28 28 18 29 29 19 31 31 19 32 32 33 34 35 34 35 35 20 36 36 20 37 37 15 38 38 18 39 39 110.6683 117.8048 124.112 118.0429 111.034 110.6065 109.0053 112.1241 105.9873 107.8852 108.0337 105.2679 108.4137 111.9275 111.5463 111.3401 118.4884 122.1306 119.3808 120.343 119.698 119.9586 109.8223 111.3017 110.7413 108.0376 107.4893 109.3341 120.2473 120.174 119.5775 120.222 120.4064 119.368 118.8299 122.6654 118.5046 119.9517 119.3831 120.6558 119.8254 120.4146 119.7564 120.1803 119.8278 119.9918 120.2213 119.8209 119.9575 109.4689 111.4918 113.3975 106.6272 107.2771 108.2746 120.1188 119.8475 120.0332 120.2124 119.7675 120.0201 119.7459 120.1212 120.1326 119.9298 120.0732 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 1 1 4 4 22 22 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 6 6 26 26 6 6 27 27 2 2 2 3 3 3 7 7 28 28 7 7 29 29 9 9 31 31 10 10 32 32 12 12 36 36 13 13 37 37 1 1 1 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 7 22 5 6 21 5 6 21 23 24 25 23 24 25 2 16 2 16 1 7 22 1 7 22 1 7 22 9 10 9 10 9 10 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 33 34 35 33 34 35 20 36 20 36 20 37 20 37 15 38 15 38 14 38 14 38 18 39 18 39 17 39 17 39 -62.5536 177.7131 58.4744 -76.9948 48.1519 166.6107 100.6438 -134.2095 -15.7506 175.5726 55.9799 -65.8662 -2.2124 -121.805 116.3489 -178.5012 1.3999 -0.8677 179.0334 -178.0668 -62.6251 62.8747 57.6433 173.0851 -61.4151 -59.8301 55.6116 -178.8886 93.2575 -86.5891 -142.2153 37.9381 -25.881 154.2725 23.1318 -157.1014 -93.9854 85.7815 140.4015 -39.8316 179.7105 -0.6905 -0.4386 179.1604 -179.6063 1.0807 0.5484 -178.7646 179.4455 -1.6607 -0.3208 178.5731 -179.1299 0.1767 0.6378 179.9444 0.0247 179.9291 -179.5767 0.3276 -0.2451 179.951 179.075 -0.7289 -7.252 110.482 -127.0 172.851 -69.4151 53.103 -0.1849 179.5923 -179.0645 0.7127 -0.4511 179.4859 -179.7624 0.1747 0.2825 -179.9016 -179.6218 0.1941 -0.1725 -179.9884 179.6311 -0.1848 0.3727 -179.84 -179.4041 0.3832 -0.0535 -179.841 -179.9904 0.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64023 LenC2= 11442 LenP2D= 37260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 8.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00442 0.00514 0.00621 0.00718 0.00865 0.00927 0.01059 0.01494 0.01540 0.02012 0.02064 0.02080 0.02084 0.02099 0.02102 0.02106 0.02109 0.02112 0.02113 0.02114 0.02116 0.02117 0.02118 0.02121 0.02149 0.02212 0.03781 0.04882 0.05462 0.05826 0.06449 0.06602 0.07036 0.07125 0.07523 0.07585 0.07980 0.15058 0.15583 0.15937 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16022 0.16027 0.16058 0.16177 0.16465 0.18050 0.19037 0.19711 0.21577 0.21995 0.22003 0.22007 0.22039 0.23447 0.23706 0.23901 0.24991 0.25287 0.26033 0.26430 0.27427 0.29278 0.30617 0.31279 0.31855 0.32295 0.32524 0.32764 0.33372 0.33409 0.33582 0.33796 0.34163 0.34260 0.34551 0.34864 0.34875 0.34887 0.34889 0.34921 0.34938 0.34957 0.34977 0.35154 0.36169 0.39652 0.41623 0.41681 0.41715 0.42013 0.44328 0.45351 0.45441 0.45578 0.45793 0.45908 0.46008 0.46079 0.50152 0.52106 0.80009 RFO step: Lambda=-2.90624007D-07. 1 2 3 0.00165223 0.00000164 0.00000000 0.00000139 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.77392 1.87566 2.40083 2.80595 2.78979 2.65386 2.98361 2.90612 2.08176 2.87518 2.10008 2.68005 2.68488 2.67833 2.67740 2.08041 2.09103 2.08680 2.66806 2.07309 2.67131 2.07364 2.88844 2.66997 2.06698 2.67019 2.07206 2.67326 2.07033 2.67054 2.07033 2.07817 2.08638 2.08992 2.67361 2.07122 2.67213 2.07021 2.07001 2.07084 1.89757 2.06519 2.16015 2.05784 1.95940 1.94850 1.87877 1.95955 1.84287 1.86723 1.90619 1.87859 1.91953 1.95128 1.90238 1.90577 2.08083 2.13630 2.06591 2.10227 2.09947 2.08086 1.87177 1.94587 1.93745 1.90341 1.90827 1.89654 2.11200 2.08197 2.08922 2.10888 2.09751 2.07674 2.11024 2.10618 2.06675 2.09916 2.07238 2.11130 2.10295 2.09601 2.08422 2.09597 2.09245 2.09475 2.09720 2.09005 2.09592 1.86659 1.95741 1.95624 1.89790 1.89175 1.89213 2.09983 2.09010 2.09324 2.09646 2.08984 2.09688 2.08639 2.09798 2.09881 2.08698 2.09899 2.09718 -0.89318 -3.01491 1.19381 -1.26241 0.95573 3.00000 1.88342 -2.18163 -0.13736 3.12102 1.03855 -1.07863 -0.02455 -2.10703 2.05898 -3.12381 0.02464 0.02200 -3.11273 3.08353 -1.12253 0.98598 0.87132 2.94844 -1.22623 -1.15729 0.91983 3.02834 1.58200 -1.54133 -2.48312 0.67673 -0.46923 2.69063 0.44966 -2.72884 -1.64373 1.46096 2.53292 -0.64558 -3.12213 0.01843 0.00194 -3.14069 3.12593 -0.00407 0.00246 -3.12755 3.09531 -0.07409 -0.00977 3.10402 -3.09011 0.05157 0.01502 -3.12648 -0.00472 -3.14108 3.13791 0.00156 -0.00408 3.14075 3.12606 -0.01229 0.02098 2.10010 -2.04995 -3.12746 -1.04834 1.08480 -0.00311 3.13302 -3.11626 0.01986 -0.00739 3.13389 3.13411 -0.00780 0.00307 -3.13714 3.13942 -0.00080 0.00128 3.14149 3.13962 -0.00335 0.01082 -3.13907 -3.12529 0.00800 -0.00559 -3.13889 3.13632 0.00302 0.00002 0.00003 0.00010 -0.00005 -0.00001 -0.00012 -0.00003 0.00004 0.00002 -0.00008 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00018 -0.00013 -0.00005 -0.00002 0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00001 0.00011 -0.00002 0.00005 -0.00008 0.00004 0.00000 0.00004 0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00004 0.00002 0.00002 0.00001 0.00000 0.00004 0.00000 0.00004 0.00002 0.00003 0.00002 0.00004 0.00002 0.00002 0.00000 0.00005 0.00004 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00007 -0.00013 0.00007 0.00004 -0.00004 0.00011 0.00004 0.00009 -0.00002 -0.00010 -0.00011 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 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0.00070 0.00057 -0.00010 0.00009 -0.00004 -0.00227 -0.00227 -0.00205 -0.00169 -0.00169 -0.00148 -0.00064 -0.00036 -0.00125 -0.00097 0.00100 0.00051 0.00065 0.00065 0.00016 0.00030 0.00095 0.00046 0.00061 -0.00119 -0.00148 -0.00096 -0.00125 -0.00118 -0.00146 -0.00164 -0.00180 -0.00120 -0.00136 -0.00121 -0.00137 -0.00006 0.00001 0.00021 0.00028 0.00014 0.00018 -0.00014 -0.00010 0.00010 -0.00007 0.00025 0.00009 -0.00001 -0.00002 -0.00017 -0.00018 -0.00013 -0.00006 -0.00020 -0.00013 -0.00002 0.00002 -0.00005 -0.00002 0.00184 0.00211 0.00200 0.00156 0.00183 0.00172 -0.00014 -0.00010 0.00002 0.00006 -0.00004 0.00004 -0.00002 0.00005 -0.00003 0.00007 -0.00010 0.00000 0.00010 0.00000 0.00007 -0.00003 -0.00006 -0.00002 -0.00010 -0.00006 0.00015 0.00011 0.00007 0.00004 0.00011 0.00010 -0.00005 -0.00022 -0.00012 0.00022 -0.00022 0.00022 -0.00007 -0.00023 0.00007 0.00002 0.00004 0.00001 0.00005 -0.00002 0.00007 0.00005 0.00000 0.00006 0.00001 0.00009 0.00006 0.00004 0.00003 -0.00004 0.00005 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00009 0.00000 0.00003 0.00008 0.00002 0.00002 0.00003 -0.00044 0.00043 -0.00030 -0.00013 0.00002 0.00033 -0.00015 0.00003 -0.00002 -0.00026 -0.00011 -0.00027 0.00052 0.00003 -0.00018 0.00002 -0.00005 0.00016 -0.00011 -0.00003 0.00001 0.00002 0.00002 0.00005 0.00023 -0.00003 -0.00001 -0.00025 0.00011 -0.00011 0.00000 0.00005 0.00004 -0.00009 -0.00002 0.00042 -0.00040 -0.00001 0.00003 -0.00003 -0.00001 -0.00007 0.00008 -0.00003 -0.00003 0.00005 0.00002 -0.00002 0.00000 0.00006 0.00013 -0.00056 0.00023 0.00000 0.00016 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00006 -0.00003 0.00001 -0.00001 0.00000 -0.00367 -0.00348 -0.00364 -0.00009 0.00024 0.00001 -0.00019 0.00014 -0.00008 -0.00179 -0.00178 -0.00165 -0.00169 -0.00169 -0.00156 -0.00121 -0.00110 -0.00131 -0.00119 0.00154 0.00116 0.00108 0.00106 0.00067 0.00059 0.00136 0.00098 0.00090 -0.00097 -0.00124 -0.00065 -0.00092 -0.00081 -0.00108 -0.00128 -0.00153 -0.00099 -0.00124 -0.00079 -0.00104 -0.00008 -0.00002 0.00018 0.00024 0.00015 0.00015 -0.00011 -0.00011 0.00006 -0.00009 0.00031 0.00015 -0.00002 -0.00001 -0.00027 -0.00026 -0.00012 -0.00002 -0.00018 -0.00008 -0.00001 0.00003 -0.00002 0.00003 0.00285 0.00324 0.00313 0.00273 0.00312 0.00301 -0.00013 -0.00008 0.00003 0.00007 0.00004 0.00012 0.00003 0.00011 -0.00001 0.00010 -0.00011 0.00000 0.00008 -0.00003 0.00004 -0.00007 -0.00010 -0.00006 -0.00015 -0.00011 0.00014 0.00010 0.00006 0.00002 2.77403 1.87575 2.40079 2.80573 2.78968 2.65408 2.98339 2.90635 2.08169 2.87495 2.10016 2.68007 2.68492 2.67834 2.67745 2.08039 2.09110 2.08685 2.66806 2.07315 2.67132 2.07373 2.88850 2.67001 2.06701 2.67015 2.07211 2.67329 2.07034 2.67058 2.07036 2.07816 2.08636 2.09000 2.67361 2.07125 2.67221 2.07023 2.07004 2.07087 1.89713 2.06562 2.15984 2.05772 1.95942 1.94883 1.87861 1.95958 1.84285 1.86697 1.90608 1.87833 1.92005 1.95131 1.90220 1.90580 2.08079 2.13646 2.06580 2.10224 2.09948 2.08088 1.87179 1.94592 1.93768 1.90338 1.90826 1.89628 2.11210 2.08186 2.08922 2.10893 2.09755 2.07665 2.11022 2.10660 2.06634 2.09916 2.07241 2.11127 2.10294 2.09594 2.08430 2.09595 2.09243 2.09480 2.09722 2.09004 2.09592 1.86665 1.95753 1.95568 1.89813 1.89174 1.89229 2.09982 2.09009 2.09326 2.09646 2.08985 2.09687 2.08635 2.09804 2.09879 2.08700 2.09899 2.09717 -0.89685 -3.01839 1.19017 -1.26250 0.95597 3.00001 1.88323 -2.18149 -0.13744 3.11924 1.03677 -1.08028 -0.02625 -2.10872 2.05742 -3.12502 0.02355 0.02069 -3.11392 3.08507 -1.12137 0.98706 0.87237 2.94911 -1.22564 -1.15594 0.92080 3.02924 1.58103 -1.54257 -2.48377 0.67582 -0.47004 2.68955 0.44838 -2.73037 -1.64472 1.45972 2.53212 -0.64662 -3.12221 0.01841 0.00212 -3.14045 3.12609 -0.00391 0.00234 -3.12766 3.09537 -0.07418 -0.00946 3.10417 -3.09014 0.05156 0.01475 -3.12674 -0.00484 -3.14110 3.13773 0.00148 -0.00409 3.14078 3.12604 -0.01227 0.02383 2.10334 -2.04682 -3.12473 -1.04522 1.08781 -0.00323 3.13293 -3.11623 0.01993 -0.00735 3.13401 3.13414 -0.00769 0.00306 -3.13705 3.13931 -0.00080 0.00135 3.14146 3.13965 -0.00342 0.01072 -3.13914 -3.12544 0.00789 -0.00544 -3.13878 3.13639 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000026 0.007745 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.444527e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 5 30 11 4 8 11 5 6 21 7 22 9 10 12 13 23 24 25 14 26 15 27 16 17 28 18 29 19 31 19 32 33 34 35 20 36 20 37 38 39 1.4679 0.9926 1.2705 1.4848 1.4763 1.4044 1.5789 1.5379 1.1016 1.5215 1.1113 1.4182 1.4208 1.4173 1.4168 1.1009 1.1065 1.1043 1.4119 1.097 1.4136 1.0973 1.5285 1.4129 1.0938 1.413 1.0965 1.4146 1.0956 1.4132 1.0956 1.0997 1.1041 1.1059 1.4148 1.096 1.414 1.0955 1.0954 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 8 3 3 3 5 5 6 1 1 1 4 4 7 4 4 9 5 5 12 3 3 3 23 23 24 6 6 14 6 6 15 2 2 3 7 7 17 7 7 18 9 9 19 10 10 19 11 11 11 33 33 34 12 12 20 13 13 20 14 14 15 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 30 8 11 11 5 6 21 6 21 21 4 7 22 7 22 22 9 10 10 12 13 13 23 24 25 24 25 25 14 26 26 15 27 27 3 16 16 17 28 28 18 29 29 19 31 31 19 32 32 33 34 35 34 35 35 20 36 36 20 37 37 15 38 38 18 39 39 108.723 118.3266 123.7672 117.9057 112.2653 111.6411 107.6453 112.2737 105.5885 106.9842 109.2166 107.6355 109.9811 111.8002 108.9984 109.1929 119.223 122.4009 118.3681 120.4512 120.291 119.2245 107.2445 111.4904 111.0074 109.0574 109.3356 108.6635 121.0086 119.2879 119.7034 120.8297 120.1784 118.9886 120.9077 120.6752 118.4159 120.2732 118.7388 120.9684 120.4902 120.0926 119.4171 120.0905 119.8886 120.0203 120.161 119.7511 120.0877 106.9477 112.1513 112.084 108.7416 108.3891 108.4108 120.3115 119.7539 119.9339 120.1186 119.7392 120.1423 119.5413 120.2055 120.2531 119.5754 120.2635 120.1594 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 30 30 30 8 8 8 11 11 11 4 4 4 11 11 11 4 4 8 8 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 1 1 4 4 22 22 4 4 10 10 4 4 9 9 5 5 13 13 5 5 12 12 6 6 26 26 6 6 27 27 2 2 2 3 3 3 7 7 28 28 7 7 29 29 9 9 31 31 10 10 32 32 12 12 36 36 13 13 37 1 1 1 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 4 7 22 5 6 21 5 6 21 23 24 25 23 24 25 2 16 2 16 1 7 22 1 7 22 1 7 22 9 10 9 10 9 10 12 13 12 13 12 13 14 26 14 26 15 27 15 27 17 28 17 28 18 29 18 29 19 31 19 31 19 32 19 32 33 34 35 33 34 35 20 36 20 36 20 37 20 37 15 38 15 38 14 38 14 38 18 39 18 39 17 39 17 -51.1753 -172.7417 68.4001 -72.3307 54.7594 171.8874 107.9119 -124.998 -7.87 178.8213 59.5045 -61.8007 -1.4069 -120.7237 117.971 -178.9811 1.412 1.2606 -178.3463 176.6734 -64.3164 56.4926 49.9228 168.933 -70.258 -66.308 52.7021 173.5111 90.6419 -88.3116 -142.2726 38.7739 -26.8849 154.1616 25.7635 -156.3511 -94.1787 83.7067 145.1254 -36.9892 -178.8848 1.0558 0.1111 -179.9483 179.1028 -0.2331 0.1407 -179.1952 177.3481 -4.2452 -0.5597 177.847 -177.0505 2.9548 0.8607 -179.134 -0.2706 -179.9706 179.7891 0.0891 -0.2337 179.9519 179.11 -0.7044 1.2022 120.3269 -117.4533 -179.19 -60.0653 62.1545 -0.1781 179.5086 -178.5488 1.1379 -0.4236 179.5584 179.571 -0.4469 0.1761 -179.7452 179.8757 -0.0456 0.0731 179.9944 179.8869 -0.1918 0.6199 -179.8557 -179.0662 0.4582 -0.32 -179.8449 179.698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 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5.679456 4.630003 4.968461 5.138400 5.253771 7.194972 1.788809 1.792575 0.000000 4.776629 6.842261 6.057232 5.483666 4.725544 6.767973 3.445147 7.189128 7.415890 7.607251 5.964045 2.175916 3.917374 8.705197 8.868351 5.199375 1.096042 3.438638 9.364818 2.179585 4.958471 5.515815 7.661158 7.019399 7.996377 7.080120 7.453218 2.519766 5.013768 5.717891 9.324140 9.593782 5.620589 4.095938 5.660148 0.000000 5.818325 4.795508 4.908291 5.366857 4.722591 6.844651 3.446060 5.340464 7.876356 7.422178 4.659178 3.921361 2.175420 9.216342 8.832180 4.907397 3.439710 1.095510 9.645373 2.180680 5.495923 4.798545 5.302122 4.973734 6.426382 7.758125 6.928441 5.014742 2.495002 6.656049 10.037584 9.401473 5.077111 4.302267 5.932183 4.347242 0.000000 6.022367 8.010216 6.175606 5.484460 6.284497 3.947168 7.745799 6.142191 3.442318 3.443751 7.220901 8.406256 8.641734 2.181809 2.181022 7.680707 9.780718 9.983224 1.095405 10.499911 5.887558 6.319707 6.982975 6.509230 5.236573 4.345891 4.340048 7.975517 8.427750 5.094140 2.513851 2.514317 8.612703 8.025912 7.045291 10.397193 10.728563 0.000000 6.083601 6.283348 6.180322 6.180513 5.457818 7.674931 3.937288 7.048179 8.504625 8.451000 5.827181 3.446144 3.443250 9.882475 9.836814 5.393815 2.182956 2.181139 10.487890 1.095841 5.903908 5.932421 7.202981 6.799583 8.057832 8.196322 8.114604 4.357613 4.343116 7.046199 10.585476 10.508663 5.510313 4.453670 6.239094 2.514029 2.514700 11.573201 0.000000 0.5781447 0.2310646 0.1966025 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= 232 232 232 233 233 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 12561 NPrTT= 64023 LenC2= 11411 LenP2D= 37006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 234 234 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.883668039313 -862.864853681558 0.018814357755 -863.107453715886 -0.242600034328 -863.101756166883 0.005697549003 -863.236047922050 -0.134291755167 -863.256558758152 -0.020510836101 -863.257529313759 -0.000970555607 -863.257817881928 -0.000288568169 -863.257826797470 -0.000008915542 -863.257701080734 0.000125716736 -863.257700992665 0.000000088069 -863.257701523231 -0.000000530566 -863.257701633250 -0.000000110020 -863.257701694557 -0.000000061306 -863.257701695738 -0.000000001182 -863.257701695915 -0.000000000176 -863.257701695915 0.000000000000 -863.257701696 17 8.596976935245e+02 -5.119303907110e+03 1.841905391475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13249247e+00 -9.24241306e-01 -1.94474681e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000835870 -0.017594646 -0.010688057 0.018463968 0.059035597 0.032965660 -0.001913363 0.000706981 0.001341473 0.007553371 0.004545371 -0.002890899 0.000259681 -0.000609679 -0.003064809 0.011295991 0.000939817 -0.007151660 -0.008771704 -0.000405413 0.009682736 0.000847117 0.008674184 -0.001742696 -0.000393613 0.002357701 -0.003754593 0.002085414 -0.003463661 0.004350191 -0.019304924 -0.044476063 -0.016336922 -0.005794507 -0.006132154 -0.008341870 -0.002179323 0.002236299 0.004314347 -0.006006801 0.004865345 -0.008475253 -0.004293864 -0.005618338 0.008789148 0.010965433 0.001303965 -0.014219626 0.003542252 -0.003063709 -0.007843952 0.006008257 0.006198453 0.007578478 -0.010584678 -0.002183559 0.000883453 0.011021001 0.002241250 -0.001604264 -0.002643736 -0.001636988 0.015593616 0.002923260 0.007069546 0.000281116 0.000831254 -0.004821407 -0.006764567 0.000348582 -0.004191136 0.002246910 -0.000898809 -0.001686384 0.000475156 0.003066180 0.001824953 -0.003388182 0.002379554 -0.002012738 0.003495663 -0.000604435 -0.000485063 0.000869773 -0.001842294 0.000818046 0.003927092 -0.008846515 -0.000718568 0.001165268 -0.002683569 0.001138334 -0.003075324 -0.001683522 -0.002115154 0.003329668 -0.002073233 0.000799957 0.003719623 -0.001236816 -0.001988918 -0.000180718 -0.004108003 -0.001954430 -0.003616558 0.002155924 -0.001727503 -0.004016925 0.002424389 0.002270556 0.002740250 -0.004482411 -0.000951177 0.000112843 0.005010362 0.000810334 -0.000705587 0.059035597 0.009470832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.269290261670 -863.269304530890 -0.000014269220 -863.269303399542 0.000001131348 -863.269304751217 -0.000001351675 -863.269304786665 -0.000000035448 -863.269304792562 -0.000000005898 -863.269304793675 -0.000000001113 -863.269304793710 -0.000000000035 -863.269304793725 -0.000000000015 -863.269304794 9 8.588607650909e+02 -5.079039509718e+03 1.822163212428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 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 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 -18.767111 -18.723838 -14.032446 -9.994780 -9.967443 -9.959628 -9.936277 -9.926693 -9.926216 -9.925331 -9.924931 -9.924640 -9.919330 -9.915965 -9.906388 -9.906175 -9.905976 -9.905757 -9.901527 -9.895162 -0.940958 -0.937120 -0.854145 -0.795440 -0.777479 -0.722053 -0.698340 -0.694917 -0.679729 -0.673462 -0.653751 -0.618996 -0.594884 -0.566855 -0.548731 -0.546052 -0.523597 -0.500289 -0.481469 -0.467502 -0.459570 -0.447278 -0.434096 -0.424623 -0.412142 -0.411180 -0.406826 -0.393099 -0.387129 -0.385971 -0.375925 -0.370706 -0.369523 -0.356688 -0.351508 -0.345463 -0.340890 -0.328806 -0.324787 -0.319972 -0.313538 -0.308363 -0.303654 -0.299041 -0.287699 -0.246455 -0.246008 -0.238657 -0.225243 -0.220533 -0.199053 -0.194087 -0.062603 -0.059691 -0.038836 -0.037461 -0.016650 0.049228 0.062336 0.065944 0.070318 0.079956 0.089684 0.093801 0.099476 0.109473 0.114623 0.121613 0.126763 0.129773 0.131505 0.132655 0.140932 0.144125 0.150827 0.163921 0.168564 0.170471 0.175325 0.182470 0.185133 0.192244 0.197530 0.203244 0.208687 0.214871 0.226182 0.232214 0.236961 0.248707 0.250912 0.255494 0.263654 0.265527 0.276131 0.279540 0.281197 0.289823 0.302565 0.307366 0.320714 0.325149 0.336677 0.337507 0.343137 0.347333 0.350062 0.354695 0.359314 0.359923 0.365284 0.369921 0.374812 0.383607 0.390644 0.391411 0.397877 0.401608 0.410210 0.413520 0.431047 0.433402 0.436590 0.444805 0.450889 0.451258 0.463372 0.468930 0.485400 0.493516 0.499730 0.503201 0.513037 0.525130 0.550041 0.558936 0.565646 0.580935 0.587403 0.597326 0.607420 0.614725 0.624669 0.630728 0.639808 0.654569 0.669000 0.685026 0.695323 0.719266 0.724005 0.734830 0.758379 0.788560 0.806987 0.829447 0.847310 0.859726 0.876963 0.886802 0.893071 0.909798 0.915054 0.923975 0.929802 0.946217 0.974873 0.980443 0.987503 1.001233 1.027345 1.038895 1.051579 1.066979 1.081335 1.087135 1.114241 1.126593 1.137545 1.140359 1.149810 1.158367 1.171370 1.200401 1.210306 1.224902 1.260652 1.278965 1.293038 1.331271 1.344980 1.359531 1.440386 1.491552 1.509906 1.552975 1.684414 1.774562 22.287835 22.367244 22.431419 22.523197 22.536505 22.543730 22.559643 22.572614 22.616940 22.625050 22.636213 22.665300 22.677303 22.688812 22.694051 22.762245 22.785959 31.513390 41.539816 41.567658 29.117529 29.117709 22.046676 15.958741 15.958687 15.957054 15.954900 15.954344 15.955389 15.955477 15.956001 15.954906 15.956814 15.953976 15.955210 15.954820 15.956104 15.956187 15.954515 15.954712 2.418840 2.478694 2.044595 1.526620 1.513954 1.669162 1.600789 1.594068 1.449114 1.608605 1.662215 1.526050 1.613752 1.431444 1.493295 1.494040 1.556370 1.369181 1.037822 1.379606 1.250725 1.316974 1.386997 1.312095 1.262299 1.355930 1.422699 1.223071 1.390455 1.269349 1.055358 1.203857 1.422888 1.095535 1.252671 1.592640 1.151662 1.535703 1.504786 1.208939 1.347394 1.741080 1.484203 1.464388 1.838197 1.169605 1.224975 2.056233 1.187669 1.330872 2.024864 2.348296 1.467777 1.393296 1.453870 1.386491 2.107336 1.642535 1.314148 1.434071 1.475718 1.176825 1.287342 1.503823 1.576102 1.358830 1.159130 1.220357 1.275362 1.215641 1.397130 1.250775 1.213563 1.275783 1.394214 1.157872 1.604142 1.357616 1.603253 1.463272 1.210245 1.491043 1.409589 1.396835 1.307347 1.442277 1.215476 1.368717 1.384932 1.368092 1.332557 1.398047 1.389546 1.275347 1.503979 1.404522 1.382254 1.528821 1.834340 1.493009 1.757652 1.629926 1.612408 1.740275 1.747741 1.792210 1.689144 2.106589 1.695588 1.601459 1.707224 1.722547 1.750327 2.134929 1.692783 1.712660 1.626898 2.038507 1.881745 1.788490 1.887957 2.051117 2.111146 2.364691 2.313900 2.244286 1.861946 2.104388 1.941873 1.918657 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13234 0.85943 0.94338 0.92630 1.05728 1.11287 1.27023 0.27633 0.38596 0.48213 1.13252 0.85920 0.97122 0.86382 1.08903 1.06686 1.22167 0.40586 0.29041 0.38783 1.15923 0.83106 0.81907 0.70918 1.12292 0.97701 0.96762 0.34140 0.11569 0.08121 1.17435 0.81387 0.72497 0.68127 0.87422 0.80238 0.92003 0.07339 0.03696 0.17405 1.17443 0.81392 0.73516 0.65691 0.89184 0.75319 0.90263 0.11344 0.05464 0.17342 1.17440 0.81393 0.75072 0.41549 0.89388 0.80510 0.88116 -0.13574 0.11141 -0.13786 1.17438 0.81386 0.75342 0.41312 0.88412 0.82552 0.88132 -0.16653 0.08100 -0.12049 1.17421 0.81436 0.72982 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0.16173 0.04964 0.51657 0.22000 0.51761 0.27759 0.50124 0.21208 0.51372 0.28043 0.51135 0.23868 0.51558 0.25365 0.51684 0.22899 0.51152 0.20961 0.51631 0.25203 0.48259 0.15900 0.51528 0.25289 0.51555 0.25114 0.50573 0.22703 0.50515 0.22521 0.50730 0.27139 0.51602 0.25868 0.51576 0.25454 0.51510 0.24908 0.51580 0.25570 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.446254 -0.288432 -0.124393 -0.275490 -0.269590 0.427511 0.460283 -0.648526 -0.401714 -0.348616 0.237983 -0.403455 -0.399721 -0.227953 -0.264314 -0.799617 -0.227442 -0.233306 -0.233704 -0.240514 0.263432 0.204796 0.286680 0.205843 0.249975 0.230768 0.254169 0.278877 0.231658 0.358411 0.231833 0.233310 0.267235 0.269639 0.221315 0.225299 0.229704 0.235824 0.228495 0.00000 -1.18792680e+00 -8.65135063e-01 -2.63054778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0194 -2.1990 -0.6686 3.7946 -101.3565 -141.1931 -108.6334 2.5792 -2.4166 -6.4131 15.7045 -24.1321 8.4276 2.5792 -2.4166 -6.4131 -25.2476 -46.1746 -1.0437 -27.4762 -9.5090 -17.4631 -3.7379 1.9262 -18.4501 17.9477 -4649.4193 -1985.3280 -831.0665 58.3179 66.0690 -85.6583 -123.3537 74.6840 -54.7269 -1214.8227 -965.5627 -396.9006 -23.8928 -27.9735 -32.1727 0 -863.2693048 4.644E-9 3.303E-5 11.6758983,-17.9416124,6.2657141,1.9175806,-1.7966712,-4.767988 C01 [X(C17H19N1O2)] -1.1879268 -0.8651351 -0.2630548 @ 0.000054516 -0.000002801 -0.000119121 -0.000002748 0.000076015 0.000081606 0.000017707 -0.000029518 -0.000004060 0.000062582 0.000065256 0.000056353 0.000050070 0.000042699 0.000031742 -0.000041856 0.000008197 -0.000028863 -0.000060681 -0.000035312 0.000005251 0.000051028 0.000079471 -0.000025447 -0.000036348 -0.000020348 0.000032057 -0.000013946 0.000004931 -0.000038616 -0.000091526 -0.000133608 -0.000035955 0.000016420 0.000002898 -0.000009574 0.000030202 0.000018704 -0.000021575 0.000018876 0.000007103 0.000015363 0.000005694 0.000005245 -0.000007301 0.000076047 -0.000021749 -0.000078724 -0.000001560 0.000015897 0.000014563 -0.000032288 -0.000015637 -0.000004581 0.000005984 0.000008981 0.000002371 -0.000014463 -0.000017410 -0.000021898 0.000011400 0.000002476 -0.000020752 -0.000017915 -0.000000849 0.000002922 0.000018845 -0.000011103 0.000006452 -0.000015308 -0.000019690 0.000009118 0.000005341 -0.000006452 0.000028056 0.000005339 -0.000000017 -0.000000227 -0.000004121 -0.000019837 0.000005273 -0.000007896 0.000004895 -0.000009480 0.000001027 -0.000007664 -0.000001175 -0.000032863 -0.000001030 0.000055839 0.000004026 0.000010615 0.000010700 0.000006730 -0.000001076 -0.000003278 -0.000007961 -0.000008103 0.000035105 -0.000020425 -0.000008242 0.000013634 -0.000025727 0.000013919 0.000035678 -0.000009836 0.000001982 -0.000006112 -0.000002976 -0.000008961 -0.000006104 0.000005194 0.000004159 0.000006353 -0.000006582 -0.000004034 -0.000005592 250.18739999999985 AuxInfo=1/0/N:16,8,19,20,14,15,17,18,9,10,12,13,11,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:39OO1NCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s6;s6;s2s3;s7;s7;s9;s10;s11;s12;s13;s14s15;s17s18;s4;s5;s8;s8;s8;s9;s10;s12;s13;s1;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000281025 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:16,8,19,20,14,15,17,18,9,10,12,13,11,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:39OO1NCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s6;s6;s2s3;s7;s7;s9;s10;s11;s12;s13;s14s15;s17s18;s4;s5;s8;s8;s8;s9;s10;s12;s13;s1;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11057.inp" -scrdir="/scratch/" chk=000281025-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 000281025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 14 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 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000077 0.079369 0.027721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.637330e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.7463197629 238 556 238 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:16,8,19,20,14,15,17,18,9,10,12,13,11,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:39OO1NCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s6;s6;s2s3;s7;s7;s9;s10;s11;s12;s13;s14s15;s17s18;s4;s5;s8;s8;s8;s9;s10;s12;s13;s1;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.959523 0.000000 3.808028 2.327927 0.000000 2.484585 3.702680 1.484846 0.000000 1.467898 4.622721 2.544426 1.578860 0.000000 2.898631 4.683965 2.500803 1.537854 2.588130 0.000000 2.413060 4.557576 3.086479 2.567470 1.521477 3.924565 0.000000 4.512045 2.756369 1.476295 2.542535 3.227892 3.027306 3.941433 0.000000 3.908118 5.156940 3.345377 2.550675 3.811648 1.418222 4.988963 4.018406 0.000000 3.175948 5.579444 3.369039 2.593296 3.039237 1.420780 4.542315 3.313944 2.438184 0.000000 4.814851 1.270466 1.404362 2.548540 3.570373 3.652943 3.600430 2.468263 4.145852 4.699574 0.000000 2.752752 5.484131 4.180963 3.448156 2.551353 4.712986 1.417309 5.239813 5.543450 5.462715 4.458613 0.000000 3.711578 4.094604 3.232690 3.349436 2.548893 4.780184 1.416818 3.804730 5.896663 5.320507 3.486980 2.444780 0.000000 4.873248 6.336521 4.590153 3.860341 4.975719 2.463300 6.272073 4.983884 1.411876 2.820921 5.433953 6.823616 7.197488 0.000000 4.305024 6.688967 4.609902 3.889448 4.410623 2.464842 5.922381 4.437743 2.819285 1.413597 5.870854 6.757410 6.733708 2.443283 0.000000 4.893673 2.435528 2.520217 2.959245 3.932375 4.115353 3.688923 3.870784 4.308746 5.394791 1.528497 4.056310 3.857354 5.662926 6.530842 0.000000 4.150002 5.937232 5.121208 4.657318 3.849750 6.023530 2.454390 6.177407 6.798524 6.820590 5.086719 1.412888 2.821390 8.121537 8.139720 4.525282 0.000000 4.841475 4.680659 4.379830 4.584019 3.849731 6.075635 2.456727 5.017322 7.087924 6.707636 4.257688 2.825866 1.413002 8.436686 8.120285 4.343948 2.444591 0.000000 5.041460 7.022412 5.114870 4.389112 5.222106 2.851765 6.670789 5.164106 2.448940 2.450051 6.184387 7.355334 7.561115 1.414628 1.413189 6.648176 8.721623 8.895245 0.000000 5.021495 5.582535 5.206351 5.127387 4.362078 6.609480 2.841447 6.087949 7.484323 7.360122 5.000382 2.452693 2.449744 8.849871 8.745336 4.655589 1.414812 1.414031 9.415697 0.000000 2.724993 3.872057 2.099999 1.101620 2.154335 2.137358 2.694098 3.440738 2.613176 3.419571 2.606439 3.144936 3.619938 4.009067 4.577066 2.399748 4.272873 4.632147 4.815645 4.905497 0.000000 2.122407 4.809276 2.768464 2.206858 1.111316 2.913308 2.159084 2.905561 4.297632 2.893227 3.957099 3.388966 2.704551 5.312405 4.254974 4.655806 4.570466 4.091348 5.299489 4.856075 3.073834 0.000000 5.509130 2.208661 2.086880 3.442079 4.149996 4.021524 4.594833 1.100907 4.849417 4.371680 2.467386 5.874438 4.167661 5.800073 5.410084 3.993597 6.633561 5.181751 6.048406 6.341012 4.184530 3.846408 0.000000 4.240822 3.524918 2.144933 2.844494 2.952820 3.400243 3.640273 1.106525 4.622823 3.372822 3.217473 5.034398 3.401075 5.556614 4.570320 4.534844 5.968978 4.675203 5.539654 5.825963 3.847924 2.297172 1.797749 0.000000 4.776353 3.504325 2.137231 2.852578 3.717436 2.736135 4.717469 1.104287 3.583256 2.784766 3.193925 5.964940 4.785662 4.294683 3.657513 4.499369 7.024816 6.054795 4.330910 7.066860 3.779690 3.368838 1.799027 1.796079 0.000000 4.280132 4.886036 3.406673 2.733064 4.115466 2.176478 5.026033 4.370499 1.097032 3.433267 3.846724 5.408299 5.916420 2.175280 3.916310 3.676939 6.539355 6.963144 3.440851 7.239027 2.376741 4.789711 5.061533 5.088870 4.117802 0.000000 3.035397 5.657641 3.456259 2.818243 2.761052 2.188648 4.223644 3.147669 3.439042 1.097322 4.857982 5.280332 4.862640 3.918057 2.169303 5.693909 6.599886 6.272049 3.436697 7.026464 3.798585 2.243860 4.215223 2.847597 2.805710 4.348926 0.000000 2.370781 6.134519 4.595515 3.554262 2.738377 4.556807 2.167013 5.706865 5.242560 5.303641 4.993721 1.093801 3.429545 6.427545 6.476070 4.468817 2.187028 3.919302 6.971644 3.449152 3.122396 3.687410 6.460004 5.555471 6.274862 5.116672 5.248693 0.000000 4.098279 3.735509 2.949192 3.396393 2.758881 4.695528 2.183467 3.105023 5.897235 5.063668 3.347866 3.441599 1.096488 7.126633 6.454192 4.134381 3.917812 2.172745 7.369228 3.438914 3.936712 2.524892 3.373811 2.561341 4.125363 6.037464 4.504243 4.337446 0.000000 0.992555 6.243513 3.965868 2.582157 2.018723 2.422441 3.277391 4.529264 3.369098 2.464297 5.104910 3.706586 4.501805 4.128048 3.425160 5.280691 5.114181 5.718385 4.154243 5.975415 2.941733 2.438088 5.595003 4.330573 4.558447 3.938311 2.492237 3.250178 4.728447 0.000000 5.771888 6.921027 5.394741 4.726347 5.919755 3.452048 7.130554 5.873081 2.176065 3.916478 6.055086 7.568628 8.072553 1.095569 3.437594 6.119859 8.815987 9.250323 2.179958 9.586859 4.692950 6.340183 6.599443 6.536308 5.184551 2.501408 5.013623 7.117983 8.049982 5.056791 0.000000 4.903529 7.485076 5.422509 4.767543 5.059920 3.453309 6.576501 5.031041 3.914840 2.176136 6.739454 7.462114 7.324837 3.438281 1.095573 7.500311 8.845482 8.730779 2.179389 9.413824 5.540002 4.710937 5.978125 4.992945 4.223764 5.011869 2.489101 7.196279 6.966478 4.017056 4.346261 0.000000 5.951919 2.497652 3.401137 4.036185 4.956890 5.164544 4.539072 4.595583 5.269431 6.433134 2.127360 4.818227 4.477298 6.573468 7.542443 1.099721 5.018770 4.687796 7.607282 4.953704 3.494051 5.630735 4.480061 5.293932 5.261720 4.557095 6.720398 5.310906 4.736708 6.373354 6.938499 8.511353 0.000000 4.349775 3.176695 2.852879 2.928130 3.491784 4.274672 2.931483 4.251937 4.637811 5.508039 2.197242 3.057445 3.222671 6.040131 6.733914 1.104067 3.442029 3.586260 6.963376 3.687327 2.255496 4.332626 4.514318 4.683787 4.977035 4.069771 5.696935 3.524000 3.766618 4.905919 6.564770 7.670895 1.791249 0.000000 4.907142 3.161877 2.866870 2.974340 4.185082 3.795671 4.226880 4.245202 3.643438 5.179307 2.197834 4.473081 4.677789 4.932870 6.158614 1.105936 5.102681 5.279263 6.061176 5.473255 2.215774 4.994675 4.501851 5.007216 4.633502 2.828081 5.679456 4.630003 4.968461 5.138400 5.253771 7.194972 1.788809 1.792575 0.000000 4.776629 6.842260 6.057232 5.483665 4.725543 6.767972 3.445147 7.189127 7.415890 7.607251 5.964045 2.175916 3.917373 8.705196 8.868351 5.199375 1.096042 3.438638 9.364818 2.179585 4.958471 5.515815 7.661157 7.019398 7.996376 7.080120 7.453218 2.519766 5.013767 5.717891 9.324140 9.593782 5.620589 4.095938 5.660148 0.000000 5.818325 4.795508 4.908290 5.366856 4.722590 6.844650 3.446059 5.340464 7.876356 7.422178 4.659178 3.921360 2.175420 9.216342 8.832180 4.907397 3.439710 1.095510 9.645373 2.180680 5.495923 4.798545 5.302122 4.973735 6.426382 7.758125 6.928441 5.014741 2.495003 6.656049 10.037583 9.401472 5.077112 4.302267 5.932183 4.347241 0.000000 6.022366 8.010215 6.175606 5.484460 6.284497 3.947168 7.745799 6.142191 3.442317 3.443751 7.220901 8.406256 8.641734 2.181809 2.181022 7.680706 9.780717 9.983223 1.095404 10.499911 5.887558 6.319707 6.982975 6.509229 5.236573 4.345890 4.340047 7.975517 8.427749 5.094139 2.513850 2.514317 8.612702 8.025911 7.045290 10.397192 10.728562 0.000000 6.083600 6.283349 6.180321 6.180513 5.457818 7.674930 3.937288 7.048178 8.504625 8.451000 5.827182 3.446144 3.443250 9.882475 9.836814 5.393815 2.182957 2.181139 10.487890 1.095841 5.903908 5.932421 7.202980 6.799583 8.057832 8.196322 8.114604 4.357613 4.343116 7.046199 10.585475 10.508662 5.510313 4.453670 6.239093 2.514029 2.514700 11.573200 0.000000 C17H19NO2 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 0 250.18739999999985 AuxInfo=1/0/N:16,8,19,20,14,15,17,18,9,10,12,13,11,6,7,4,5,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:39OO1NCCC3C3CC3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s5;s3;s6;s6;s2s3;s7;s7;s9;s10;s11;s12;s13;s14s15;s17s18;s4;s5;s8;s8;s8;s9;s10;s12;s13;s1;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5781448 0.2310647 0.1966026 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= 12561 NPrTT= 64023 LenC2= 11411 LenP2D= 37006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.48D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.907249088710 -862.815275989473 0.091973099236 -863.098183035438 -0.282907045965 -863.122687346954 -0.024504311516 -863.257861648160 -0.135174301206 -863.268155743013 -0.010294094853 -863.269165592292 -0.001009849279 -863.269323680651 -0.000158088359 -863.269334559031 -0.000010878380 -863.269277526471 0.000057032560 -863.269277310740 0.000000215730 -863.269277953702 -0.000000642962 -863.269277978517 -0.000000024815 -863.269278061464 -0.000000082946 -863.269278063436 -0.000000001973 -863.269278063581 -0.000000000145 -863.269278063616 -0.000000000035 -863.269278064 17 8.588609687868e+02 -5.079039715614e+03 1.822163149000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296785. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.14D+02 7.73D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.69D+01 1.47D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.93D-01 4.96D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 6.19D-05 7.39D-04. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.73D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.74D-12 8.13D-08. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 8.79D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.633 -18.963 153.336 -6.934 -5.226 162.335 423.815 -55.612 289.727 -15.607 -19.823 330.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3868.500S 2018-03-24T04:10:06.000+01:00 -18.76710 -18.72386 -14.03244 -9.99480 -9.96744 -9.95962 -9.93627 -9.92669 -9.92622 -9.92532 -9.92493 -9.92463 -9.91933 -9.91597 -9.90639 -9.90618 -9.90598 -9.90576 -9.90152 -9.89517 -0.94096 -0.93712 -0.85415 -0.79543 -0.77748 -0.72205 -0.69834 -0.69492 -0.67974 -0.67346 -0.65375 -0.61900 -0.59488 -0.56685 -0.54873 -0.54605 -0.52360 -0.50029 -0.48146 -0.46750 -0.45957 -0.44728 -0.43410 -0.42462 -0.41214 -0.41118 -0.40683 -0.39310 -0.38713 -0.38597 -0.37593 -0.37071 -0.36952 -0.35669 -0.35151 -0.34547 -0.34089 -0.32881 -0.32479 -0.31998 -0.31354 -0.30836 -0.30366 -0.29904 -0.28770 -0.24645 -0.24601 -0.23865 -0.22524 -0.22053 -0.19906 -0.19410 -0.06260 -0.05969 -0.03883 -0.03746 -0.01666 0.04923 0.06234 0.06594 0.07032 0.07995 0.08967 0.09380 0.09947 0.10946 0.11463 0.12161 0.12677 0.12977 0.13150 0.13265 0.14093 0.14412 0.15082 0.16389 0.16855 0.17047 0.17532 0.18245 0.18511 0.19223 0.19750 0.20324 0.20868 0.21487 0.22614 0.23222 0.23694 0.24867 0.25089 0.25548 0.26364 0.26552 0.27613 0.27953 0.28119 0.28980 0.30256 0.30737 0.32069 0.32514 0.33667 0.33751 0.34314 0.34733 0.35008 0.35470 0.35935 0.35990 0.36529 0.36994 0.37483 0.38361 0.39065 0.39145 0.39787 0.40160 0.41021 0.41352 0.43103 0.43342 0.43656 0.44480 0.45086 0.45126 0.46338 0.46892 0.48542 0.49347 0.49972 0.50317 0.51300 0.52515 0.55002 0.55893 0.56564 0.58097 0.58741 0.59734 0.60742 0.61475 0.62467 0.63075 0.63986 0.65460 0.66902 0.68504 0.69534 0.71929 0.72401 0.73483 0.75841 0.78857 0.80695 0.82945 0.84732 0.85968 0.87698 0.88681 0.89306 0.90981 0.91506 0.92397 0.92980 0.94621 0.97485 0.98045 0.98750 1.00121 1.02735 1.03888 1.05156 1.06697 1.08134 1.08710 1.11421 1.12656 1.13753 1.14034 1.14980 1.15837 1.17136 1.20040 1.21030 1.22489 1.26066 1.27896 1.29301 1.33126 1.34498 1.35950 1.44042 1.49155 1.50992 1.55297 1.68439 1.77457 22.28784 22.36724 22.43140 22.52320 22.53651 22.54373 22.55964 22.57262 22.61694 22.62505 22.63621 22.66530 22.67730 22.68882 22.69406 22.76225 22.78596 31.51340 41.53983 41.56764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.446294 -0.288279 -0.124145 -0.275087 -0.269714 0.427494 0.460202 -0.648767 -0.401826 -0.348608 0.237596 -0.403301 -0.399650 -0.227984 -0.264322 -0.799640 -0.227482 -0.233197 -0.233708 -0.240563 0.263402 0.204795 0.286734 0.205858 0.249996 0.230824 0.254143 0.278752 0.231647 0.358423 0.231846 0.233307 0.267252 0.269675 0.221336 0.225288 0.229664 0.235823 0.228511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.087871 -0.288279 -0.124145 -0.011684 -0.064919 0.427494 0.460202 0.093821 -0.171002 -0.094466 0.237596 -0.124549 -0.168003 0.003862 -0.031015 -0.041376 -0.002194 -0.003533 0.002115 -0.012053 0.00000 1.21334343e+00 -8.51949872e-01 1.75656980e-01 2.54632725e+02 -1.89630030e+01 1.53335754e+02 -6.93446856e+00 -5.22584624e+00 1.62335018e+02 -5.7785 -3.8184 -0.0009 -0.0008 -0.0007 7.3458 29.4909 44.7428 51.3166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4891 44.6592 51.2637 52.7215 62.7643 76.5334 105.2760 128.9135 148.0949 168.1558 186.3144 220.3698 232.3562 256.3590 260.7380 297.8967 334.4204 366.8080 371.5211 403.8173 405.2748 413.7534 451.4940 471.1140 500.4061 544.9694 571.4342 591.5559 611.4066 616.1430 617.8949 641.2015 704.7909 707.4018 738.9710 762.2310 800.4770 809.3924 857.4296 860.1173 866.8309 924.0104 932.1605 946.9454 981.0775 982.4509 987.1293 990.4015 991.6507 996.2507 998.7025 1000.9480 1013.8551 1027.0112 1029.4596 1033.1556 1083.1155 1086.7261 1121.7222 1128.4043 1163.1995 1172.9086 1175.2341 1187.3233 1192.2250 1198.8277 1211.8491 1227.1679 1247.8472 1282.9640 1316.0931 1322.5117 1344.0317 1371.4907 1372.8808 1380.8390 1389.1005 1393.0033 1411.8559 1439.0001 1440.6955 1456.2629 1478.3572 1482.9724 1483.4383 1485.3920 1489.3466 1590.3707 1591.1341 1594.0111 1610.0390 1614.6969 2949.5670 2976.1747 2990.1446 3056.6824 3079.5545 3080.4513 3110.0125 3118.9256 3121.0775 3123.3501 3129.7456 3130.0071 3137.0032 3143.7122 3148.7657 3160.1274 3166.8077 3171.5749 3527.1880 4.4286 4.0326 6.0888 4.7798 4.0518 3.2656 4.9444 1.1842 4.6957 2.7822 1.0602 4.2394 4.8363 4.1008 4.0459 4.3542 3.3378 1.4757 2.5746 2.8724 2.7076 4.4425 3.2190 5.0326 3.8645 3.1444 3.0964 5.4994 4.3569 6.2170 6.3147 5.4292 1.8702 1.9666 1.9401 1.8081 4.1341 2.9081 1.2603 1.2518 3.1592 1.4592 1.4955 2.6513 1.4086 1.3964 2.6900 5.3339 3.8345 3.7252 1.5516 1.3341 2.9398 2.1836 2.1691 1.6729 1.6219 1.6442 1.3326 2.2426 1.4497 1.0756 1.0596 1.1257 1.1937 2.9238 2.6244 1.6540 1.3887 1.6611 1.3385 1.3331 1.2592 2.2067 1.5940 2.4341 3.7029 2.0340 1.2646 2.1449 2.0439 1.1021 1.1402 1.9849 1.4762 1.4357 1.0784 6.3346 5.8249 6.1298 6.0259 6.1116 1.0822 1.0369 1.0389 1.0995 1.0962 1.0841 1.0978 1.0871 1.0878 1.0850 1.0981 1.0885 1.0902 1.0933 1.0955 1.0974 1.1013 1.0977 1.0653 0.0023 0.0047 0.0094 0.0078 0.0094 0.0113 0.0323 0.0116 0.0607 0.0464 0.0217 0.1213 0.1538 0.1588 0.1621 0.2277 0.2199 0.1170 0.2094 0.2760 0.2620 0.4481 0.3866 0.6581 0.5702 0.5502 0.5957 1.1338 0.9596 1.3906 1.4205 1.3152 0.5473 0.5798 0.6242 0.6190 1.5607 1.1225 0.5459 0.5457 1.3986 0.7341 0.7656 1.4008 0.7988 0.7941 1.5444 3.0826 2.2216 2.1784 0.9118 0.7875 1.7804 1.3570 1.3544 1.0521 1.1211 1.1441 0.9879 1.6824 1.1556 0.8718 0.8622 0.9350 0.9997 2.4758 2.2708 1.4676 1.2741 1.6109 1.3660 1.3737 1.3402 2.4456 1.7701 2.7345 4.2098 2.3254 1.4853 2.6168 2.4995 1.3771 1.4682 2.5719 1.9140 1.8664 1.4094 9.4399 8.6887 9.1766 9.2033 9.3884 5.5470 5.4116 5.4726 6.0525 6.1249 6.0611 6.2561 6.2307 6.2433 6.2362 6.3374 6.2832 6.3210 6.3664 6.3994 6.4570 6.5074 6.5058 7.8085 0.2114 0.0593 1.7074 0.5597 0.1844 1.1592 2.9182 0.5862 4.4300 2.4386 0.9218 1.0847 1.3166 0.0787 3.3889 4.3150 24.7829 77.0624 23.1009 0.3806 8.2115 1.5865 6.6108 1.5271 11.4638 23.5780 3.0679 20.3391 15.6540 0.5923 1.2005 3.8354 49.3184 38.0438 57.3205 47.0120 3.5666 14.3474 0.4071 1.4686 1.8792 1.1502 3.7496 1.0936 0.5128 1.7009 28.0056 0.3763 19.4190 64.2041 23.5938 0.9663 9.9873 12.7925 1.8595 6.5938 11.7704 4.0969 0.0519 21.3038 60.4443 6.5226 0.9505 8.2472 4.0373 21.9818 30.8053 8.6118 10.4951 59.1863 38.6854 21.0999 5.5723 25.5004 22.2884 33.2625 10.5118 42.1697 77.8263 12.3084 12.6997 22.6573 6.5178 19.5975 28.8640 1.7604 12.6652 236.4931 7.2847 1.1745 4.7860 5.5448 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