Gaussian 09 GINC-KIMIK2068 CBGUSER 000278142 EM64L-G09RevD.01 25-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20545.inp" -scrdir="/scratch/" chk=000278142.chk nprocshared=4 mem=3GB #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 000278142 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 10 12 13 13 13 14 14 14 15 15 15 11 7 11 25 9 12 7 8 10 16 6 13 14 17 9 18 19 12 15 20 21 11 22 23 24 26 27 28 29 30 31 32 33 34 35 1.2158 1.3989 1.4319 1.0225 1.312 1.3936 1.5154 1.5432 1.5317 1.1236 1.5477 1.5317 1.5334 1.1214 1.5014 1.1111 1.1114 1.3779 1.5247 1.1068 1.1092 1.493 1.0971 1.0953 1.098 1.0918 1.0946 1.0959 1.0956 1.0955 1.0958 1.095 1.0963 1.0976 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 9 7 7 7 8 8 10 6 6 6 13 13 14 5 5 5 9 9 18 2 2 4 4 4 4 15 15 20 3 3 6 4 4 4 22 22 23 1 1 2 3 3 7 5 5 5 27 27 28 5 5 5 30 30 31 8 8 8 33 33 34 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 25 12 8 10 16 10 16 16 13 14 17 14 17 17 9 18 19 18 19 19 4 12 12 15 20 21 20 21 21 6 11 11 22 23 24 23 24 24 2 9 9 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 122.1993 119.6948 118.1058 119.4145 111.5396 110.3671 107.7987 111.2201 107.7772 107.9744 111.0051 109.5762 108.1712 110.7821 108.8817 108.344 112.3396 109.5206 109.8489 108.8819 109.9959 106.0524 118.8259 118.2664 122.9071 112.2001 110.6293 108.8213 109.9361 109.6569 105.361 120.1905 123.2155 116.5914 111.0664 112.7296 111.3427 107.0573 107.0951 107.2588 117.2425 128.8471 113.9104 122.9937 114.5739 122.4324 111.3077 111.6983 111.4327 107.5425 107.694 106.9348 111.4708 110.9892 111.9288 107.2106 107.7362 107.272 111.9388 111.8697 111.1556 107.1706 107.2585 107.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 25 7 7 25 25 12 12 9 9 8 8 10 10 16 16 7 7 7 10 10 10 16 16 16 7 7 7 8 8 8 16 16 16 13 13 13 14 14 14 17 17 17 6 6 6 14 14 14 17 17 17 6 6 6 13 13 13 17 17 17 5 5 18 18 19 19 2 2 4 4 4 4 4 20 20 20 21 21 21 3 3 6 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 9 9 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 4 12 4 12 1 9 1 9 6 11 7 26 2 12 2 12 2 12 15 20 21 15 20 21 15 20 21 22 23 24 22 23 24 22 23 24 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 11 3 11 3 11 3 26 3 26 33 34 35 33 34 35 33 34 35 1 2 1 2 -179.7173 0.0222 0.421 -179.8396 179.7633 -0.1508 -0.3728 179.7131 -179.4599 -0.0677 -0.0823 179.9457 -61.7343 118.539 62.4329 -117.2938 -179.8632 0.4101 -61.8207 61.35 176.6496 174.4937 -62.3356 52.964 56.3211 179.4918 -65.2086 171.1964 -68.6601 51.94 -64.4528 55.6907 176.2908 53.6008 173.7442 -65.6556 66.0515 -172.8238 -56.7271 -171.2695 -50.1448 65.9519 -53.3465 67.7782 -176.125 -177.9413 61.8332 -57.7041 60.08 -60.1455 -179.6828 -58.9696 -179.1951 61.2676 60.5388 179.9742 -60.2069 -176.6499 -57.2145 62.6045 -57.2764 62.1589 -178.0221 -115.2574 65.3113 123.2522 -56.1791 7.4383 -171.993 0.1052 -179.9249 179.8334 -0.1968 -59.8739 60.432 -179.7965 176.5664 -63.1276 56.6439 61.176 -178.5181 -58.7466 -179.7244 0.1775 -0.3119 179.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7801 LenP2D= 25575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.19D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00245 0.00303 0.00337 0.00340 0.00374 0.00455 0.00616 0.01181 0.01305 0.01385 0.01508 0.01829 0.02173 0.02256 0.03374 0.03615 0.03720 0.04052 0.04271 0.04666 0.04790 0.04816 0.04895 0.05327 0.05402 0.05430 0.05477 0.05524 0.05529 0.05554 0.05578 0.05621 0.05782 0.08540 0.09156 0.12345 0.12787 0.14953 0.15817 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16148 0.16265 0.16538 0.16776 0.17320 0.18438 0.21171 0.21595 0.22077 0.23456 0.23792 0.24853 0.25185 0.26242 0.27786 0.28350 0.29076 0.29243 0.29347 0.29924 0.30692 0.31314 0.31354 0.31680 0.32391 0.32479 0.32668 0.32755 0.32995 0.33929 0.33967 0.33997 0.34081 0.34103 0.34107 0.34159 0.34195 0.34200 0.34236 0.34255 0.34469 0.34627 0.39114 0.44053 0.44280 0.45190 0.48370 0.61011 0.83897 RFO step: Lambda=-5.05612151D-08. 1 2 0.00089786 0.00000041 0.00000034 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 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 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 2.40167 2.62706 2.68852 1.93923 2.53343 2.62724 2.87164 2.94927 2.93540 2.09258 2.95639 2.92087 2.92121 2.09320 2.84772 2.09320 2.08873 2.62747 2.91472 2.09806 2.09324 2.80474 2.08752 2.09193 2.08647 2.06478 2.09039 2.09220 2.08854 2.08972 2.08991 2.09282 2.09017 2.08802 2.08762 2.18201 2.09714 2.00402 2.09042 1.95576 1.94699 1.85262 1.93902 1.87685 1.88784 1.94586 1.91109 1.87397 1.93611 1.90454 1.89040 1.98600 1.87938 1.90900 1.89934 1.88811 1.90064 2.06932 2.03425 2.17961 1.98670 1.91275 1.87934 1.91612 1.91483 1.84874 2.09389 2.13839 2.05091 1.92148 1.95114 1.94375 1.87267 1.88949 1.88270 2.10418 2.20427 1.97473 2.14651 2.03381 2.10287 1.93166 1.93270 1.95228 1.88447 1.88515 1.87503 1.94208 1.93553 1.93361 1.88397 1.88595 1.88046 1.93701 1.94606 1.93574 1.87783 1.88198 1.88257 3.13971 -0.00111 -0.00792 3.13445 3.13142 -0.00663 -0.00443 3.14070 3.12980 -0.00998 0.00108 -3.13906 -1.11091 2.02984 1.07571 -2.06672 3.12826 -0.01417 -1.05062 1.10254 3.10581 3.04157 -1.08846 0.91481 0.97881 3.13196 -1.14795 3.04474 -1.15878 0.94874 -1.04256 1.03711 -3.13856 1.01354 3.09321 -1.08246 1.10662 -3.06985 -1.00695 -3.02738 -0.92066 1.14224 -0.97860 1.12812 -3.09217 -3.12001 1.07395 -1.01696 1.02831 -1.06090 3.13136 -1.05302 3.14095 1.05004 1.02988 3.12721 -1.06867 -3.09835 -1.00102 1.08629 -1.00855 1.08878 -3.10710 -1.89150 1.24836 2.29619 -0.84713 0.23369 -2.90963 0.00445 -3.13865 -3.13631 0.00377 -1.02468 1.06854 -3.11627 3.10719 -1.08278 1.01560 1.08232 -3.10765 -1.00928 -3.12549 0.01232 0.01788 -3.12750 0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00001 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0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00056 0.00049 0.00052 0.00055 0.00049 0.00051 0.00051 0.00044 0.00047 -0.00021 -0.00020 -0.00021 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00018 -0.00012 -0.00012 -0.00012 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 0.00015 0.00027 0.00025 0.00036 0.00018 0.00029 0.00001 0.00000 0.00005 0.00004 0.00007 0.00008 0.00007 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00007 0.00004 -0.00019 -0.00007 -0.00003 -0.00007 0.00002 0.00006 -0.00008 0.00007 0.00009 0.00003 0.00000 0.00005 -0.00002 0.00006 0.00002 0.00001 0.00011 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00021 -0.00002 0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00011 0.00003 0.00004 -0.00009 0.00010 -0.00001 -0.00010 0.00001 0.00010 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00002 0.00003 -0.00008 -0.00008 0.00001 0.00012 -0.00011 0.00004 0.00007 0.00000 -0.00008 -0.00003 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0.00024 0.00037 -0.00043 -0.00030 0.00003 -0.00008 -0.00002 0.00006 -0.00005 0.00004 0.00007 0.00004 0.00001 0.00002 0.00002 0.00006 0.00002 0.00000 0.00008 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00017 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00008 -0.00008 0.00000 0.00002 -0.00009 0.00013 -0.00003 -0.00010 0.00002 0.00009 0.00003 -0.00006 0.00002 -0.00003 0.00004 0.00000 0.00000 -0.00003 -0.00008 -0.00009 0.00004 0.00016 -0.00010 0.00002 0.00008 0.00001 -0.00010 -0.00004 -0.00001 0.00005 0.00009 0.00003 0.00002 -0.00005 -0.00010 -0.00004 0.00008 -0.00007 0.00007 0.00006 0.00003 0.00006 -0.00009 -0.00005 0.00001 0.00004 0.00002 -0.00007 -0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00004 -0.00001 0.00006 0.00001 0.00001 -0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00008 -0.00012 -0.00001 -0.00030 -0.00019 -0.00002 -0.00025 0.00015 -0.00008 0.00049 -0.00032 0.00002 0.00003 -0.00089 -0.00101 -0.00100 -0.00112 -0.00084 -0.00096 -0.00011 -0.00020 -0.00016 -0.00013 -0.00022 -0.00018 -0.00019 -0.00028 -0.00024 -0.00038 -0.00057 -0.00045 -0.00049 -0.00067 -0.00056 -0.00047 -0.00065 -0.00054 0.00075 0.00061 0.00075 0.00069 0.00055 0.00069 0.00067 0.00053 0.00067 0.00033 0.00037 0.00038 0.00040 0.00044 0.00046 0.00039 0.00043 0.00045 0.00012 0.00016 0.00014 0.00010 0.00014 0.00012 0.00014 0.00017 0.00016 0.00057 0.00134 0.00068 0.00144 0.00050 0.00127 0.00015 0.00014 0.00027 0.00025 -0.00003 -0.00005 -0.00002 0.00010 0.00008 0.00011 -0.00003 -0.00005 -0.00002 0.00017 0.00042 -0.00062 -0.00037 2.40170 2.62699 2.68850 1.93929 2.53339 2.62728 2.87171 2.94932 2.93541 2.09261 2.95640 2.92093 2.92123 2.09319 2.84780 2.09317 2.08873 2.62751 2.91473 2.09806 2.09323 2.80491 2.08751 2.09197 2.08645 2.06477 2.09041 2.09223 2.08853 2.08973 2.08992 2.09284 2.09020 2.08802 2.08761 2.18209 2.09706 2.00402 2.09044 1.95567 1.94711 1.85258 1.93892 1.87687 1.88793 1.94589 1.91103 1.87398 1.93608 1.90458 1.89040 1.98600 1.87935 1.90892 1.89925 1.88815 1.90080 2.06922 2.03427 2.17970 1.98671 1.91265 1.87930 1.91611 1.91488 1.84883 2.09392 2.13840 2.05086 1.92138 1.95110 1.94383 1.87260 1.88956 1.88276 2.10421 2.20433 1.97464 2.14646 2.03381 2.10291 1.93168 1.93262 1.95227 1.88447 1.88519 1.87507 1.94205 1.93549 1.93360 1.88403 1.88596 1.88047 1.93698 1.94601 1.93569 1.87785 1.88201 1.88265 3.13959 -0.00113 -0.00822 3.13425 3.13140 -0.00689 -0.00427 3.14063 3.13029 -0.01030 0.00110 -3.13903 -1.11180 2.02883 1.07471 -2.06784 3.12742 -0.01514 -1.05073 1.10234 3.10565 3.04144 -1.08868 0.91463 0.97862 3.13168 -1.14819 3.04435 -1.15934 0.94828 -1.04305 1.03644 -3.13912 1.01307 3.09256 -1.08300 1.10736 -3.06924 -1.00620 -3.02669 -0.92010 1.14293 -0.97793 1.12865 -3.09150 -3.11969 1.07432 -1.01658 1.02872 -1.06046 3.13183 -1.05262 3.14138 1.05049 1.03001 3.12737 -1.06852 -3.09825 -1.00089 1.08641 -1.00842 1.08895 -3.10694 -1.89093 1.24970 2.29687 -0.84568 0.23419 -2.90836 0.00460 -3.13851 -3.13605 0.00403 -1.02471 1.06849 -3.11629 3.10729 -1.08270 1.01571 1.08228 -3.10771 -1.00930 -3.12532 0.01274 0.01726 -3.12787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000011 0.003967 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.651402e-08 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 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 8 8 8 9 10 10 10 12 13 13 13 14 14 14 15 15 15 11 7 11 25 9 12 7 8 10 16 6 13 14 17 9 18 19 12 15 20 21 11 22 23 24 26 27 28 29 30 31 32 33 34 35 1.2709 1.3902 1.4227 1.0262 1.3406 1.3903 1.5196 1.5607 1.5533 1.1073 1.5645 1.5457 1.5458 1.1077 1.5069 1.1077 1.1053 1.3904 1.5424 1.1102 1.1077 1.4842 1.1047 1.107 1.1041 1.0926 1.1062 1.1071 1.1052 1.1058 1.1059 1.1075 1.1061 1.1049 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 9 7 7 7 8 8 10 6 6 6 13 13 14 5 5 5 9 9 18 2 2 4 4 4 4 15 15 20 3 3 6 4 4 4 22 22 23 1 1 2 3 3 7 5 5 5 27 27 28 5 5 5 30 30 31 8 8 8 33 33 34 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 25 25 12 8 10 16 10 16 16 13 14 17 14 17 17 9 18 19 18 19 19 4 12 12 15 20 21 20 21 21 6 11 11 22 23 24 23 24 24 2 9 9 7 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 125.0201 120.1575 114.8216 119.7725 112.0569 111.5542 106.1471 111.0975 107.5357 108.1655 111.4896 109.4973 107.3703 110.931 109.122 108.3119 113.7896 107.6804 109.3777 108.8243 108.1805 108.8986 118.5634 116.5539 124.8827 113.8294 109.5923 107.678 109.7857 109.7117 105.9251 119.9708 122.5204 117.5087 110.0929 111.7922 111.3686 107.296 108.2598 107.8707 120.5606 126.2954 113.1436 122.9859 116.5285 120.4856 110.676 110.7354 111.8575 107.9722 108.0114 107.4315 111.2731 110.8974 110.7876 107.9435 108.0571 107.7423 110.9822 111.5009 110.9099 107.5917 107.8295 107.8635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 25 25 7 7 25 25 12 12 9 9 8 8 10 10 16 16 7 7 7 10 10 10 16 16 16 7 7 7 8 8 8 16 16 16 13 13 13 14 14 14 17 17 17 6 6 6 14 14 14 17 17 17 6 6 6 13 13 13 17 17 17 5 5 18 18 19 19 2 2 4 4 4 4 4 20 20 20 21 21 21 3 3 6 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 7 11 11 11 11 9 9 12 12 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 4 12 4 12 1 9 1 9 6 11 7 26 2 12 2 12 2 12 15 20 21 15 20 21 15 20 21 22 23 24 22 23 24 22 23 24 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 3 11 3 11 3 11 3 26 3 26 33 34 35 33 34 35 33 34 35 1 2 1 179.8919 -0.0639 -0.4536 179.5906 179.4171 -0.3801 -0.2537 179.949 179.3241 -0.5718 0.062 -179.8549 -63.6504 116.3014 61.6337 -118.4146 179.2361 -0.8122 -60.1959 63.1706 177.9497 174.2693 -62.3642 52.4149 56.0817 179.4482 -65.7727 174.4505 -66.393 54.3586 -59.7345 59.422 -179.8264 58.0716 177.2281 -62.0203 63.4044 -175.8895 -57.694 -173.4559 -52.7498 65.4457 -56.0698 64.6363 -177.1682 -178.7636 61.533 -58.2677 58.9181 -60.7854 179.414 -60.3333 179.9633 60.1626 59.0078 179.176 -61.2301 -177.5225 -57.3543 62.2396 -57.7858 62.3823 -178.0237 -108.3751 71.5259 131.5623 -48.5367 13.3894 -166.7096 0.2551 -179.8312 -179.6975 0.2161 -58.7098 61.2228 -178.5494 178.0289 -62.0385 58.1893 62.0121 -178.0553 -57.8274 -179.0774 0.706 1.0243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263231 0.000000 3.609225 2.800005 0.000000 4.771486 2.509558 3.836819 0.000000 3.185755 4.439239 3.504349 6.552485 0.000000 2.954275 3.816786 2.440647 5.804936 1.547739 0.000000 3.550068 1.398945 2.435581 1.515427 5.082862 4.289527 0.000000 5.151709 3.081355 4.779710 1.543230 6.966482 6.535818 2.528899 0.000000 2.446278 2.451951 1.312003 4.303714 2.533029 1.501406 2.788310 5.081827 0.000000 5.123732 3.057767 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8.219790 4.641921 4.820415 1.107145 2.810149 6.818917 7.231884 3.102732 3.813780 2.606887 7.537292 8.529025 9.173444 8.372027 8.232098 6.419710 5.276143 1.790306 0.000000 4.136521 4.235056 3.012962 5.683684 2.209644 2.828893 4.407164 5.859532 2.791604 6.918363 3.541308 3.833306 1.105208 3.520743 5.185049 5.969537 2.541953 3.848211 3.133259 5.875380 6.937794 7.828628 7.016562 7.119577 5.003115 4.430859 1.789184 1.783358 0.000000 4.242516 6.053232 5.239908 8.366714 2.202930 2.787236 6.881775 8.879278 4.166509 8.994162 4.639507 6.493017 3.516354 1.105834 8.792997 8.920197 2.505936 2.468513 3.190484 8.544601 9.967118 10.083973 8.733962 8.883535 6.600485 7.351578 3.802763 3.836089 4.381456 0.000000 5.024952 6.602166 5.657436 8.766400 2.198253 3.514708 7.322599 9.050444 4.749660 9.638781 5.295507 6.872483 2.784768 1.105934 8.669724 9.260964 2.530311 3.715156 3.827998 8.752230 10.156574 10.683122 9.440055 9.675481 7.170760 7.650913 2.574730 3.141206 3.807672 1.788717 0.000000 5.201238 6.489721 4.934308 8.506586 2.198017 2.798892 7.000176 9.072177 4.239209 9.337074 5.184030 6.289303 2.822964 1.107470 8.762001 8.858879 3.095806 3.034786 2.623660 8.938825 10.169113 10.400689 9.281985 9.188737 7.230272 6.948947 3.177147 2.633631 3.840514 1.791249 1.787752 0.000000 6.438223 4.399659 4.917480 2.858844 7.236870 6.936937 3.459531 2.196401 5.595675 4.259306 5.448287 3.806385 6.624201 8.767986 1.106073 2.596994 7.097294 7.712070 7.267679 3.109720 2.547326 4.400147 4.842803 4.971505 4.662659 3.625232 7.138710 7.019337 5.525877 9.340235 9.189949 9.125244 0.000000 4.949038 3.271786 4.025706 2.885758 5.705220 5.606682 2.796954 2.202078 4.360237 4.339833 4.084892 3.247461 5.175406 7.237887 1.104930 3.172137 5.442019 6.367454 6.106221 2.557023 3.110318 4.836355 4.600900 5.051027 3.565313 3.553230 5.624434 5.758428 4.095309 7.791260 7.593236 7.717081 1.784097 0.000000 6.268743 4.548966 5.749078 3.555185 7.363982 7.330483 4.106936 2.194464 6.058644 4.756824 5.561157 4.807916 6.827161 8.880747 1.104721 3.796916 6.975310 8.026555 7.878281 2.523379 2.518688 4.887535 4.971787 5.689221 4.499211 4.969593 7.138778 7.453550 5.757089 9.404827 9.153022 9.424565 1.786634 1.786096 0.000000 1.1613673 0.2924189 0.2777665 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7786 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.24D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.730841992863 -652.859068651023 -0.128226658160 -652.938090387026 -0.079021736002 -651.629597116043 1.308493270983 -652.995427151137 -1.365830035094 -653.107049046633 -0.111621895496 -653.131431158663 -0.024382112029 -653.136015128762 -0.004583970099 -653.136726353955 -0.000711225193 -653.136747377166 -0.000021023211 -653.136748465078 -0.000001087912 -653.136752805530 -0.000004340452 -653.136752994240 -0.000000188710 -653.136752986242 0.000000007998 -653.136753142183 -0.000000155942 -653.136753155141 -0.000000012958 -653.136753156542 -0.000000001401 -653.136753156654 -0.000000000112 -653.136753156673 -0.000000000020 -653.136753156666 0.000000000008 -653.136753157 20 6.503459381343e+02 -3.561738572862e+03 1.237055606944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71292448e+00 2.72114213e-01 -3.23458758e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043700564 -0.041599040 -0.051147837 -0.003559745 0.017451519 0.023867526 -0.013037399 0.010419612 0.014087232 -0.002142175 0.002997367 0.005639694 0.001220375 -0.004837012 -0.008512070 0.002937100 -0.005082893 0.004957666 -0.007254569 -0.001252169 -0.004465901 -0.006369847 0.000982515 -0.001757050 0.010793310 -0.013215829 -0.012046488 -0.004633400 -0.006375817 0.006153953 -0.041241140 0.030142878 0.036847566 0.008839757 0.004578735 0.007445895 -0.002947638 0.001607245 -0.000718776 0.001128219 -0.001431257 -0.003914353 0.001845307 0.005827657 -0.005268114 0.005672073 -0.004783213 -0.007191357 0.003664005 0.002411993 0.007746103 -0.000064679 0.000680900 -0.003623510 -0.004310682 0.001137896 -0.003194886 0.001362585 -0.001790127 -0.000960259 0.000677857 -0.000655830 0.001056731 -0.005255455 0.001457213 -0.000719667 0.002031729 -0.003472858 -0.006536093 0.001749712 -0.002069569 0.003778009 0.002869936 -0.002412754 -0.002572073 -0.003880378 -0.000645578 -0.001740466 0.003397133 0.002456954 -0.006170691 0.003398577 0.001700705 0.006557633 -0.006445454 0.002051641 -0.000421114 0.000391285 -0.006953131 -0.000116110 0.003148755 0.003324266 -0.005308196 0.001901517 0.003056731 0.007374657 -0.002650137 0.002293412 0.005375931 0.004923395 -0.000506554 0.000350679 -0.001860492 0.002504393 -0.004854263 0.051147837 0.011341049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.146286883360 -653.146316008224 -0.000029124865 -653.146315739190 0.000000269035 -653.146316143296 -0.000000404107 -653.146316196956 -0.000000053660 -653.146316208876 -0.000000011920 -653.146316209883 -0.000000001007 -653.146316209965 -0.000000000081 -653.146316209973 -0.000000000008 -653.146316210 9 6.498067766695e+02 -3.542871293431e+03 1.227939843715e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735638 -14.065091 -14.009883 -10.005746 -9.972195 -9.949149 -9.936853 -9.933936 -9.916437 -9.908327 -9.895327 -9.892871 -9.886455 -9.871046 -9.869042 -0.955247 -0.895170 -0.847881 -0.758904 -0.725658 -0.695398 -0.673408 -0.641698 -0.607554 -0.601087 -0.588439 -0.573312 -0.546045 -0.500069 -0.490574 -0.474636 -0.439631 -0.420397 -0.405984 -0.398450 -0.395599 -0.391542 -0.384471 -0.371872 -0.369700 -0.360652 -0.347090 -0.333848 -0.328554 -0.324308 -0.319942 -0.314290 -0.311865 -0.310147 -0.306650 -0.292371 -0.278588 -0.269345 -0.268972 -0.233694 -0.197552 -0.191657 -0.087586 -0.037449 0.034109 0.061444 0.076250 0.085966 0.098439 0.102158 0.104259 0.114249 0.123407 0.125503 0.134682 0.139215 0.140564 0.148052 0.151482 0.154441 0.161588 0.163119 0.168155 0.169452 0.171407 0.176577 0.183609 0.191967 0.192502 0.198872 0.201669 0.208272 0.214706 0.229153 0.233328 0.239532 0.244871 0.253178 0.255546 0.263949 0.271571 0.285846 0.294439 0.299517 0.305684 0.311483 0.314845 0.333121 0.335280 0.340180 0.347250 0.352070 0.357657 0.367066 0.380585 0.392171 0.395832 0.404125 0.418430 0.430621 0.440383 0.443597 0.457787 0.463646 0.473357 0.482592 0.495625 0.507604 0.517799 0.529920 0.541303 0.557184 0.592734 0.594356 0.608481 0.635393 0.647691 0.679449 0.691876 0.724956 0.774771 0.791670 0.810015 0.826236 0.838104 0.870744 0.874728 0.888758 0.918900 0.931824 0.962992 0.971122 0.981841 1.000478 1.016718 1.024783 1.044111 1.059759 1.070618 1.074470 1.085317 1.097331 1.113240 1.118074 1.138611 1.144274 1.158061 1.165245 1.166875 1.199323 1.205375 1.242682 1.264245 1.313437 1.329092 1.348298 1.442629 1.453711 1.549619 1.719191 22.374759 22.410350 22.530061 22.548946 22.592885 22.599193 22.631161 22.649019 22.652267 22.674869 22.678404 22.691181 31.479002 31.548954 41.572171 29.117566 22.043527 22.045805 15.956240 15.955721 15.954921 15.957957 15.954247 15.958624 15.956893 15.957410 15.960133 15.955927 15.957120 15.957082 2.287118 2.146032 2.036439 1.487984 1.428381 1.590641 1.407457 1.558998 1.654019 1.341770 1.459094 1.574557 1.348841 1.408094 1.387728 1.496704 1.129243 1.069462 1.286496 1.054466 1.038942 1.118693 1.048156 1.422395 1.141699 1.890657 1.276592 1.238795 1.161335 1.038782 1.361071 1.354307 1.212824 1.198392 1.132795 1.418564 1.329691 1.491905 1.146609 2.122644 1.740215 2.175634 1.858119 1.843619 1.270487 2.062198 1.034899 1.174578 1.042752 1.281742 1.052474 1.029185 1.175386 1.183790 1.193071 1.506149 1.295325 1.108376 1.258236 1.140338 1.202004 1.107697 1.074075 1.235197 0.967751 1.359748 1.200131 1.128030 1.309344 1.630539 1.384654 0.948690 1.210879 1.321999 1.388320 1.471055 1.476250 1.594350 1.630377 1.513058 1.720291 1.518251 1.518848 1.860513 1.520744 1.434626 1.608060 1.596617 1.481070 1.956660 1.533777 1.804464 1.508329 1.767592 1.878994 2.009478 1.803233 2.113840 2.068820 2.349551 2.294410 2.531492 2.548519 1.892174 2.059441 2.087598 2.174884 2.040182 1.912968 3.133835 3.004011 1.607224 1.916632 2.287032 2.377688 1.960614 2.112086 2.051858 2.251237 2.073418 2.591691 2.692857 2.674486 2.808425 2.672235 3.098116 2.739117 2.997557 2.645977 3.104523 2.921222 2.944848 2.881185 3.059324 2.696701 2.723784 2.735031 2.633152 2.732926 2.706321 2.640507 2.620549 2.765970 2.754074 2.617058 2.747445 2.691488 2.730993 2.658321 2.588048 2.925760 2.855862 2.604197 2.808136 2.758662 2.858895 2.860864 3.689809 3.988690 5.203061 57.409297 57.414903 57.409999 57.410425 57.403273 57.396783 57.389514 57.395995 57.394561 57.385201 57.380041 57.380878 80.073058 80.066840 105.843052 6.498067766695D+02 PT1838.400S 2018-03-25T18:45:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.213206 -0.438112 0.052549 -0.211499 -0.054734 -0.477434 0.549155 -0.377091 -0.015634 -0.722749 0.060755 -0.558635 -0.712060 -0.727772 -0.692729 0.220979 0.255433 0.213774 0.224076 0.187573 0.217929 0.234208 0.203110 0.238864 0.321898 0.252071 0.213680 0.210230 0.224772 0.223069 0.217262 0.208877 0.214146 0.233937 0.223308 0.00000 -9.94915 -9.93685 -9.93394 -9.91644 -9.90833 -9.89533 -9.89287 -9.88646 -9.87105 -9.86904 -0.95525 -0.89517 -0.84788 -0.75890 -0.72566 -0.69540 -0.67341 -0.64170 -0.60755 -0.60109 -0.58844 -0.57331 -0.54605 -0.50007 -0.49057 -0.47464 -0.43963 -0.42040 -0.40598 -0.39845 -0.39560 -0.39154 -0.38447 -0.37187 -0.36970 -0.36065 -0.34709 -0.33385 -0.32855 -0.32431 -0.31994 -0.31429 -0.31186 -0.31015 -0.30665 -0.29237 -0.27859 -0.26935 -0.26897 -0.23369 -0.19755 -0.19166 -0.08759 -0.03745 0.03411 0.06144 0.07625 0.08597 0.09844 0.10216 0.10426 0.11425 0.12341 0.12550 0.13468 0.13921 0.14056 0.14805 0.15148 0.15444 0.16159 0.16312 0.16816 0.16945 0.17141 0.17658 0.18361 0.19197 0.19250 0.19887 0.20167 0.20827 0.21471 0.22915 0.23333 0.23953 0.24487 0.25318 0.25555 0.26395 0.27157 0.28585 0.29444 0.29952 0.30568 0.31148 0.31484 0.33312 0.33528 0.34018 0.34725 0.35207 0.35766 0.36707 0.38059 0.39217 0.39583 0.40412 0.41843 0.43062 0.44038 0.44360 0.45779 0.46365 0.47336 0.48259 0.49562 0.50760 0.51780 0.52992 0.54130 0.55718 0.59273 0.59436 0.60848 0.63539 0.64769 0.67945 0.69188 0.72496 0.77477 0.79167 0.81002 0.82624 0.83810 0.87074 0.87473 0.88876 0.91890 0.93182 0.96299 0.97112 0.98184 1.00048 1.01672 1.02478 1.04411 1.05976 1.07062 1.07447 1.08532 1.09733 1.11324 1.11807 1.13861 1.14427 1.15806 1.16525 1.16687 1.19932 1.20537 1.24268 1.26424 1.31344 1.32909 1.34830 1.44263 1.45371 1.54962 1.71919 22.37476 22.41035 22.53006 22.54895 22.59289 22.59919 22.63116 22.64902 22.65227 22.67487 22.67840 22.69118 31.47900 31.54895 41.57217 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85919 0.97170 0.86202 1.25163 1.04778 1.07692 0.41183 0.33136 0.30888 1.15921 0.83098 0.83098 0.76630 0.99356 1.07148 1.03977 0.12559 0.32888 0.26158 1.15979 0.83025 0.89033 0.75540 0.98926 0.90429 1.01843 -0.02396 0.22444 0.22568 1.17431 0.81405 0.72244 0.60553 0.84057 0.88534 0.90185 0.06062 0.08277 0.13623 1.17436 0.81419 0.72669 0.55195 0.85530 0.85388 0.88893 0.03363 0.01734 0.14446 1.17426 0.81412 0.72395 0.69455 0.84948 0.92120 0.90888 0.07004 0.16897 0.13981 1.17445 0.81403 0.76982 0.30758 0.91933 0.79706 0.83000 -0.17093 0.05711 -0.03419 1.17432 0.81426 0.72536 0.61933 0.91093 0.87086 0.86387 0.19098 0.07601 0.12158 1.17445 0.81397 0.77023 0.40981 0.93015 0.79130 0.82176 -0.06140 0.17819 0.14155 1.17426 0.81431 0.72437 0.70353 0.91122 0.86746 0.92417 0.21945 0.13938 0.22552 1.17451 0.81398 0.78489 0.24631 0.82459 0.81422 0.86067 0.15826 0.14851 0.14515 1.17428 0.81420 0.75182 0.52544 0.85288 0.87219 0.90435 0.16900 0.24369 0.23040 1.17427 0.81431 0.72526 0.69078 0.91854 0.86704 0.91526 0.23345 0.13969 0.22073 1.17427 0.81431 0.72588 0.69367 0.86737 0.91670 0.91494 0.14101 0.23298 0.22726 1.17424 0.81437 0.72361 0.69256 0.91978 0.86598 0.92155 0.21447 0.13335 0.22132 0.51466 0.26206 0.51527 0.23494 0.50798 0.27559 0.50969 0.27172 0.51405 0.29823 0.51344 0.27063 0.51007 0.25987 0.51082 0.28891 0.50929 0.25349 0.48792 0.18655 0.51600 0.23671 0.51133 0.28067 0.50974 0.28338 0.51218 0.26602 0.51145 0.26896 0.51105 0.27509 0.51030 0.28493 0.50993 0.27949 0.51014 0.25935 0.51042 0.26813 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.253821 -0.408334 0.026087 -0.223709 -0.060744 -0.465262 0.535745 -0.367518 0.029995 -0.703675 0.028926 -0.538259 -0.699332 -0.708391 -0.681234 0.223276 0.249787 0.216431 0.218591 0.187717 0.215936 0.230057 0.200275 0.237216 0.325528 0.247286 0.207995 0.206879 0.221805 0.219590 0.213856 0.204769 0.210577 0.230511 0.221445 0.00000 -1.84589953e+00 4.08434936e-01 4.50154588e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6918 1.0381 0.1144 4.8067 -79.8095 -96.8404 -96.9257 2.3636 1.4638 -4.2375 11.3824 -5.6486 -5.7338 2.3636 1.4638 -4.2375 -35.4790 -13.6367 -2.0761 -12.6140 -4.6769 3.1137 -13.1449 0.3631 7.2924 -10.9413 -4392.8555 -871.0627 -584.5438 -10.3305 8.1307 -8.1093 9.8281 9.4722 15.1917 -884.4238 -824.6058 -238.5147 3.5102 14.8262 3.5599 0 -653.1463162 7.57E-9 2.022E-5 8.4625203,-4.199579,-4.2629413,1.7572425,1.0882983,-3.1505021 C01 [X(C12H20N2O1)] -1.8458995 0.4084349 0.0450155 @ 0.000007053 -0.000017115 -0.000043745 0.000024704 0.000051319 0.000049590 0.000024139 -0.000032825 -0.000028785 -0.000020457 -0.000017408 -0.000016471 -0.000016557 -0.000030878 0.000014735 0.000060051 -0.000009626 0.000005474 0.000029889 -0.000020864 -0.000032659 -0.000017037 0.000004473 -0.000025180 -0.000037543 0.000076530 0.000032549 -0.000012401 -0.000024172 0.000025864 -0.000047989 -0.000043035 0.000014721 0.000000503 0.000019648 0.000027743 -0.000010329 0.000036376 -0.000003202 0.000015859 -0.000008884 0.000002643 0.000018187 0.000029000 -0.000015207 0.000000963 0.000010994 0.000007505 0.000002045 0.000001984 -0.000000376 -0.000015681 -0.000002595 -0.000013674 -0.000006051 0.000009507 0.000003770 0.000011295 0.000001855 0.000001961 0.000003683 0.000000000 0.000006859 0.000006453 0.000011362 -0.000015684 -0.000003470 0.000004757 -0.000025062 -0.000001487 0.000003900 -0.000016709 -0.000019473 -0.000015432 -0.000020694 0.000002451 -0.000007346 0.000001163 0.000003665 0.000002901 0.000003454 0.000011668 -0.000007056 0.000011979 0.000004959 -0.000009176 0.000004223 -0.000006263 -0.000002173 0.000006298 -0.000006187 0.000004825 0.000007056 -0.000000337 -0.000004582 0.000010422 -0.000003168 -0.000000844 0.000006398 -0.000000538 -0.000008149 0.000007859 -0.000002597 -0.000007269 0.000005182 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000278142 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21146.inp" -scrdir="/scratch/" chk=000278142-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278142 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000328 0.000078 0.085501 0.029216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.044321e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1011.9783526718 190 440 190 57 57 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 35 35 35 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340510 0.000000 3.658954 2.769861 0.000000 4.838044 2.502385 3.862608 0.000000 3.320473 4.511958 3.511357 6.611397 0.000000 2.949206 3.807746 2.467121 5.838776 1.564452 0.000000 3.633641 1.390181 2.443538 1.519606 5.145362 4.319847 0.000000 5.237288 3.112918 4.804641 1.560688 7.017856 6.564248 2.554637 0.000000 2.459931 2.426277 1.340636 4.332038 2.573010 1.506949 2.812954 5.111503 0.000000 5.196825 3.080855 4.804274 1.553345 7.494878 6.561772 2.540958 2.567860 5.102260 0.000000 1.270910 1.422704 2.477820 3.853891 3.249665 2.557320 2.495333 4.441479 1.484207 4.413803 0.000000 4.099051 2.365160 1.390273 2.580521 4.692017 3.749727 1.390398 3.642822 2.362452 3.644465 2.829275 0.000000 4.339711 4.921652 3.557326 6.608846 1.545657 2.570647 5.242094 6.864651 3.113487 7.746141 3.962521 4.616671 0.000000 4.407466 5.928103 4.826035 8.100088 1.545838 2.539971 6.612651 8.548049 3.904365 8.901045 4.578669 6.102554 2.546727 0.000000 5.659572 3.736970 4.766988 2.599971 6.744585 6.532696 3.096150 1.542403 5.190790 3.960289 4.801180 3.743648 6.265874 8.285370 0.000000 5.707312 3.380929 4.012404 1.107346 7.089570 6.262844 2.114561 2.168730 4.780506 2.170627 4.607853 2.623904 6.924919 8.572018 2.789391 0.000000 2.653252 4.153365 3.892395 6.408249 1.107672 2.170057 5.018601 6.650062 2.767075 7.227853 2.897908 4.867181 2.176622 2.166220 6.455469 7.032064 0.000000 2.766111 4.081492 3.238079 6.282960 2.174175 1.107672 4.796045 7.070636 2.138932 6.773277 2.739771 4.412297 3.506643 2.686335 7.234901 6.804363 2.501069 0.000000 4.007189 4.548590 2.537096 6.285102 2.194696 1.105308 4.785469 7.131453 2.128849 7.049456 3.458983 3.922520 2.791023 2.817138 7.019500 6.535994 3.085898 1.800484 0.000000 4.684515 2.859330 5.060761 2.197829 6.806951 6.457062 2.831259 1.110243 5.074291 2.828196 4.126551 4.089403 6.811263 8.299230 2.184257 3.091158 6.279999 6.853367 7.170289 0.000000 6.229904 4.098554 5.790747 2.170869 8.123299 7.632807 3.486815 1.107694 6.161909 2.716834 5.473309 4.544152 7.956778 9.651918 2.181402 2.508026 7.747566 8.110672 8.174861 1.770452 0.000000 6.242904 4.116022 5.779946 2.193663 8.538846 7.637132 3.492595 2.810141 6.162608 1.104666 5.483928 4.532436 8.709015 9.967986 4.221283 2.493669 8.258882 7.874358 8.099182 3.189758 2.500195 0.000000 4.701037 2.887593 5.122002 2.216997 7.376099 6.522176 2.872973 2.834622 5.131425 1.107001 4.162502 4.144835 7.783137 8.738529 4.307642 3.107739 6.968093 6.605820 7.153411 2.644247 3.055809 1.781257 0.000000 5.328170 3.358250 4.640905 2.209472 7.517934 6.398705 2.771450 3.536818 5.006223 1.104111 4.501014 3.581062 7.863544 8.844910 4.794674 2.538340 7.366642 6.533414 6.776360 3.838836 3.745290 1.789877 1.787360 0.000000 2.505001 1.026196 3.795592 2.670046 5.196642 4.618535 2.102157 2.970701 3.348215 2.920439 2.074353 3.305811 5.678908 6.565478 3.851088 3.719556 4.657536 4.754608 5.449643 2.398928 3.842101 3.870856 2.392483 3.396022 0.000000 5.191396 3.370463 2.117464 2.830257 5.519778 4.584446 2.160669 3.920455 3.325194 3.933219 3.921249 1.092632 5.244476 6.887656 3.881069 2.417208 5.805115 5.304399 4.548482 4.606129 4.662205 4.639937 4.661389 3.805302 4.236894 0.000000 4.947817 5.690390 4.607983 7.382121 2.195471 3.535443 6.087755 7.447110 4.110179 8.557975 4.752712 5.573984 1.106185 2.793808 6.729297 7.734325 2.525863 4.347667 3.814291 7.321996 8.527940 9.492040 8.537276 8.765673 6.342067 6.193040 0.000000 5.151778 5.565472 3.669644 7.062939 2.196949 2.838691 5.689425 7.459501 3.511569 8.219791 4.641922 4.820415 1.107145 2.810149 6.818917 7.231884 3.102732 3.813780 2.606887 7.537292 8.529025 9.173444 8.372027 8.232098 6.419711 5.276143 1.790306 0.000000 4.136521 4.235056 3.012961 5.683684 2.209643 2.828892 4.407164 5.859532 2.791603 6.918363 3.541308 3.833306 1.105208 3.520742 5.185049 5.969537 2.541953 3.848210 3.133259 5.875380 6.937795 7.828628 7.016562 7.119577 5.003115 4.430859 1.789184 1.783358 0.000000 4.242515 6.053232 5.239908 8.366714 2.202931 2.787236 6.881775 8.879279 4.166509 8.994162 4.639507 6.493017 3.516354 1.105835 8.792997 8.920197 2.505936 2.468513 3.190484 8.544601 9.967118 10.083973 8.733963 8.883535 6.600485 7.351579 3.802764 3.836090 4.381455 0.000000 5.024952 6.602166 5.657436 8.766401 2.198253 3.514708 7.322598 9.050444 4.749659 9.638781 5.295508 6.872483 2.784768 1.105934 8.669724 9.260964 2.530311 3.715155 3.827998 8.752230 10.156574 10.683121 9.440055 9.675481 7.170760 7.650913 2.574730 3.141206 3.807671 1.788718 0.000000 5.201238 6.489722 4.934307 8.506586 2.198017 2.798892 7.000176 9.072177 4.239209 9.337074 5.184030 6.289303 2.822964 1.107471 8.762002 8.858879 3.095807 3.034785 2.623660 8.938825 10.169113 10.400690 9.281986 9.188737 7.230273 6.948947 3.177148 2.633632 3.840514 1.791249 1.787753 0.000000 6.438224 4.399658 4.917480 2.858843 7.236870 6.936936 3.459531 2.196400 5.595675 4.259306 5.448286 3.806385 6.624201 8.767986 1.106073 2.596994 7.097293 7.712069 7.267679 3.109719 2.547326 4.400147 4.842803 4.971505 4.662659 3.625232 7.138709 7.019337 5.525877 9.340234 9.189948 9.125244 0.000000 4.949039 3.271786 4.025706 2.885759 5.705220 5.606682 2.796954 2.202077 4.360237 4.339833 4.084892 3.247461 5.175407 7.237887 1.104930 3.172136 5.442019 6.367454 6.106221 2.557023 3.110318 4.836355 4.600900 5.051027 3.565314 3.553229 5.624434 5.758428 4.095310 7.791261 7.593236 7.717081 1.784096 0.000000 6.268744 4.548965 5.749078 3.555185 7.363982 7.330483 4.106935 2.194463 6.058644 4.756823 5.561157 4.807915 6.827162 8.880747 1.104720 3.796915 6.975310 8.026554 7.878281 2.523378 2.518687 4.887534 4.971786 5.689221 4.499211 4.969592 7.138778 7.453550 5.757089 9.404827 9.153022 9.424565 1.786634 1.786096 0.000000 C12H20N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,10,8,6,12,5,4,9,7,11,3,2,1/E:(2,3)/CRV:7.3,10.3,11.3,12.3,13.2,15.1/rA:35O1NN2CCCC3CC3CC3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s4;s4;s3s6;s4;s1s2s9;s3s7;s5;s5;s8;s4;s5;s6;s6;s8;s8;s10;s10;s10;s2;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1613673 0.2924189 0.2777665 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= 8515 NPrTT= 42570 LenC2= 7786 LenP2D= 25467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.24D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -652.749959673457 -652.857669454230 -0.107709780773 -652.885959651911 -0.028290197681 -652.081053729984 0.804905921928 -653.092123227436 -1.011069497453 -653.127528519168 -0.035405291732 -653.144960881654 -0.017432362486 -653.145927415380 -0.000966533727 -653.146180768689 -0.000253353309 -653.146185130628 -0.000004361939 -653.146285362312 -0.000100231684 -653.146284325595 0.000001036717 -653.146285739459 -0.000001413864 -653.146285705174 0.000000034286 -653.146285748465 -0.000000043291 -653.146285755098 -0.000000006633 -653.146285755150 -0.000000000052 -653.146285755170 -0.000000000020 -653.146285755171 -0.000000000002 -653.146285755 19 6.498068943948e+02 -3.542871398952e+03 1.227939866130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123656. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 3.87D+02 1.56D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 1.64D+02 2.76D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 2.51D-01 3.68D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 6.29D-05 6.11D-04. 51 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 4.42D-09 7.66D-06. 4 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.35D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 2.45D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.243 -6.242 122.691 -5.841 11.137 127.654 335.393 -32.129 205.648 -30.021 58.647 267.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1939S 2018-03-25T18:53:49.000+02:00 -18.73563 -14.06508 -14.00990 -10.00575 -9.97220 -9.94916 -9.93685 -9.93395 -9.91643 -9.90832 -9.89533 -9.89286 -9.88645 -9.87104 -9.86903 -0.95525 -0.89517 -0.84788 -0.75890 -0.72566 -0.69540 -0.67341 -0.64170 -0.60755 -0.60109 -0.58844 -0.57331 -0.54604 -0.50007 -0.49058 -0.47464 -0.43963 -0.42040 -0.40599 -0.39845 -0.39559 -0.39154 -0.38447 -0.37187 -0.36970 -0.36065 -0.34709 -0.33385 -0.32855 -0.32431 -0.31995 -0.31429 -0.31186 -0.31015 -0.30665 -0.29237 -0.27859 -0.26934 -0.26897 -0.23370 -0.19756 -0.19166 -0.08760 -0.03745 0.03411 0.06144 0.07625 0.08597 0.09843 0.10215 0.10426 0.11424 0.12341 0.12551 0.13468 0.13921 0.14056 0.14805 0.15147 0.15443 0.16159 0.16313 0.16815 0.16945 0.17141 0.17658 0.18360 0.19196 0.19250 0.19887 0.20167 0.20828 0.21471 0.22916 0.23332 0.23953 0.24485 0.25318 0.25553 0.26393 0.27157 0.28584 0.29444 0.29952 0.30569 0.31146 0.31483 0.33314 0.33527 0.34019 0.34726 0.35206 0.35766 0.36708 0.38057 0.39216 0.39584 0.40411 0.41842 0.43061 0.44038 0.44359 0.45779 0.46363 0.47336 0.48256 0.49562 0.50759 0.51780 0.52992 0.54130 0.55721 0.59272 0.59436 0.60849 0.63539 0.64768 0.67945 0.69189 0.72498 0.77474 0.79169 0.81002 0.82622 0.83810 0.87074 0.87474 0.88876 0.91889 0.93183 0.96299 0.97112 0.98185 1.00048 1.01673 1.02479 1.04412 1.05976 1.07062 1.07447 1.08531 1.09734 1.11324 1.11806 1.13861 1.14426 1.15806 1.16524 1.16686 1.19932 1.20537 1.24268 1.26424 1.31344 1.32909 1.34830 1.44264 1.45370 1.54961 1.71920 22.37475 22.41034 22.53006 22.54895 22.59288 22.59919 22.63116 22.64903 22.65227 22.67487 22.67842 22.69118 31.47901 31.54895 41.57218 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.253811 -0.408207 0.026193 -0.223536 -0.060374 -0.465229 0.535415 -0.367376 0.029767 -0.703677 0.028927 -0.538063 -0.699449 -0.708405 -0.681418 0.223233 0.249702 0.216380 0.218594 0.187675 0.215902 0.230062 0.200258 0.237225 0.325509 0.247237 0.207993 0.206871 0.221804 0.219566 0.213841 0.204738 0.210604 0.230570 0.221479 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 O N N C C C C C C C C C C C C -0.253811 -0.082698 0.026193 -0.000302 0.189328 -0.030255 0.535415 0.036201 0.029767 -0.036131 0.028927 -0.290825 -0.062781 -0.070261 -0.018766 0.00000 -1.84543257e+00 4.04871376e-01 8.22187260e-02 2.04242662e+02 -6.24192838e+00 1.22691473e+02 -5.84142108e+00 1.11372991e+01 1.27654107e+02 -29.5920 -15.7170 -4.3268 0.0004 0.0006 0.0007 6.0895 25.9805 34.8237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.3986 23.4667 34.5689 60.6947 83.1698 123.9649 146.2033 164.8709 194.9502 197.7267 213.9448 218.9616 237.6812 255.6184 284.5266 304.5021 341.2326 371.8314 406.6843 436.0162 457.8586 466.8455 491.4803 556.3968 564.7585 659.6629 673.8666 728.2670 755.3007 784.1272 801.1519 824.3345 837.6043 853.9818 879.3915 913.2576 936.6710 955.7662 958.5802 978.2905 1011.8508 1026.5275 1051.3321 1079.8184 1095.6036 1123.0140 1136.8472 1142.5083 1168.7533 1188.6682 1214.6247 1240.8573 1245.8946 1276.6475 1280.0077 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1.0624 1.0360 1.0372 1.0364 1.0599 1.0835 1.0835 1.0985 1.0996 1.1014 1.0999 1.0990 1.0982 1.0987 1.0997 1.0998 1.1006 1.0925 1.0767 0.0009 0.0012 0.0025 0.0080 0.0119 0.0205 0.0449 0.0526 0.0258 0.0574 0.0283 0.0326 0.0445 0.1190 0.1158 0.1655 0.2117 0.2042 0.1927 0.4084 0.4230 0.5070 0.6637 1.3388 0.5947 1.2485 1.2298 0.7362 0.5852 0.8010 0.5533 1.3530 0.8425 0.6250 0.7361 0.5940 1.0202 0.7528 0.7930 1.1688 1.1522 1.7341 1.3749 1.1910 1.7753 1.8037 2.0269 1.9555 1.4935 2.3711 1.6252 1.4894 1.1809 1.6125 1.2520 1.7155 1.4190 1.3817 1.5408 1.5667 1.7113 1.3503 1.3883 1.3726 1.3840 1.6605 2.4871 1.3237 1.3468 1.3404 1.3985 1.3441 1.3562 1.3495 1.3762 1.3768 9.1066 6.4565 9.2016 5.3642 5.5075 5.3849 5.4227 5.4274 5.5692 5.7381 5.7555 5.9260 6.0568 6.0761 6.1029 6.1064 6.1032 6.1144 6.1331 6.1574 6.1931 6.4483 7.7335 0.0130 0.3535 0.8545 0.7477 1.2260 0.3372 3.0122 2.3182 0.0636 0.4365 0.0321 0.4385 0.3166 0.6594 2.6310 2.5191 1.4164 0.8776 1.1017 0.6810 1.6867 0.3160 7.1448 7.1715 9.0865 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