Gaussian 09 GINC-KIMIK2024 CBGUSER 000239300 EM64L-G09RevD.01 5-Feb-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 192.1298999999999 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,14,15,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.2/rA:35OONN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s3;s3;s1s3s4;s2s11;s2s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24381.inp" -scrdir="/scratch/" chk=000239300.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 000239300 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 16 14 14 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 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 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 0 2 2 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 R36 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 5 13 14 15 11 12 13 13 35 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 14 27 28 15 29 30 31 32 33 34 1.4792 1.3695 1.4436 1.4411 1.4952 1.4974 1.4579 1.2878 1.016 1.5308 1.5337 1.1108 1.5331 1.1088 1.1072 1.5346 1.1069 1.1072 1.5349 1.1178 1.1045 1.5344 1.1041 1.1181 1.1065 1.106 1.5374 1.111 1.1139 1.5366 1.1149 1.1091 1.1028 1.1173 1.1162 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 14 11 11 12 13 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 14 14 27 3 3 3 15 15 29 1 1 3 2 2 2 11 11 31 2 2 2 12 12 33 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 12 13 13 35 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 3 4 4 11 31 32 31 32 32 12 33 34 33 34 34 120.229 112.7711 110.716 115.3398 111.8316 119.6765 109.0017 101.9132 107.7563 113.1818 111.9284 112.3974 111.7323 109.5835 109.0087 110.27 110.2871 105.7778 111.4498 108.8701 109.6095 110.42 109.833 106.5297 111.3905 108.9111 110.1511 109.3959 110.3265 106.532 111.4505 110.2436 108.5265 110.4291 109.4001 106.6507 110.8473 109.951 109.949 109.99 109.8986 106.0957 113.3076 109.0728 106.2822 110.3262 110.2575 107.3536 112.07 106.5904 109.8883 109.9926 111.178 106.8897 110.0365 122.124 127.799 110.9297 102.2438 108.5912 112.5445 111.6586 110.4327 109.9208 108.912 102.4995 111.8726 112.7639 110.4222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 5 5 15 15 15 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 35 35 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 13 13 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 6 7 16 3 4 11 31 32 12 33 34 14 27 28 14 27 28 15 29 30 15 29 30 1 4 1 4 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 34 75.6555 -164.4667 -46.0127 -174.1069 8.0398 -57.1841 -177.3851 65.878 59.6789 -63.2112 179.8042 -48.8242 -172.1334 72.4139 79.4191 -43.8901 -159.3428 51.1561 -69.2252 175.2972 -78.9667 160.652 45.1744 -31.3562 146.3429 96.3304 -85.9705 176.9319 -0.5155 60.9414 -61.5829 -176.9113 -51.7002 -174.2245 70.4471 -179.9589 57.5167 -57.8116 -65.1732 172.7913 56.6265 51.7203 -70.3152 173.52 179.7357 57.7002 -58.4646 53.7924 -66.9519 176.5532 175.9235 55.1791 -61.3157 -67.6181 171.6375 55.1427 -54.0007 -176.9994 66.5338 67.1349 -55.8637 -172.3306 -175.6708 61.3305 -55.1363 -56.5208 65.3088 -178.2341 63.9388 -174.2316 -57.7745 -179.181 -57.3513 59.1058 56.7266 -65.0802 178.4694 179.6191 57.8124 -58.6381 -63.2938 174.8994 58.449 51.4799 165.3464 -69.7948 174.0971 -72.0364 52.8224 -67.4941 46.3724 171.2312 -56.4276 64.7015 -170.1136 61.9561 -176.9148 -51.7299 -179.8466 -58.7175 66.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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= 8130 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.06D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00473 0.00497 0.00533 0.00594 0.00615 0.00849 0.00882 0.01463 0.01620 0.01887 0.01976 0.02974 0.03165 0.03709 0.03760 0.03950 0.04039 0.04150 0.04336 0.04806 0.04821 0.04915 0.05020 0.05159 0.05428 0.05489 0.05703 0.05741 0.06110 0.06220 0.06292 0.06447 0.07592 0.08024 0.08052 0.08088 0.08108 0.08260 0.08298 0.08519 0.08814 0.08864 0.09247 0.09703 0.10903 0.11551 0.11680 0.12024 0.12121 0.13317 0.14412 0.15601 0.15867 0.16779 0.17133 0.18134 0.21491 0.22945 0.23327 0.24720 0.26922 0.27459 0.27695 0.27799 0.27954 0.28925 0.29139 0.29606 0.29978 0.31118 0.31561 0.31789 0.31875 0.31958 0.32080 0.32152 0.32347 0.32672 0.32733 0.32796 0.32896 0.32928 0.32934 0.33006 0.33057 0.33143 0.33211 0.33247 0.33397 0.33460 0.34186 0.36181 0.37518 0.38350 0.45663 0.49156 0.58957 0.74387 RFO step: Lambda=-1.22040787D-07. 1 2 3 0.00145251 0.00000229 0.00000000 0.00000453 0.00000438 0.00000438 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.83984 2.64038 2.78764 2.77871 2.79967 2.78533 2.65232 2.47845 1.95037 2.91325 2.90560 2.08763 2.92192 2.08653 2.09768 2.92553 2.09649 2.09014 2.92585 2.09413 2.09225 2.92584 2.09231 2.09359 2.09879 2.09277 2.90600 2.07837 2.10094 2.91421 2.10077 2.08774 2.08318 2.10039 2.10092 2.08346 2.04297 1.91302 1.99147 2.13824 2.11009 2.01516 1.91371 1.84022 1.86253 1.96409 1.92018 1.95837 1.95831 1.89903 1.87387 1.95035 1.91112 1.86740 1.96274 1.87371 1.90902 1.91030 1.93439 1.87042 1.94282 1.90357 1.91635 1.90508 1.92662 1.86769 1.94299 1.91607 1.90191 1.92712 1.90546 1.86858 1.93783 1.90620 1.92500 1.90709 1.92219 1.86391 1.91751 1.89923 1.91664 1.93274 1.90409 1.89347 1.91712 1.92926 1.92077 1.91136 1.89819 1.88662 1.91976 2.09584 2.26744 1.93948 1.83974 1.91256 1.93788 1.91762 1.91514 1.94536 1.91570 1.84230 1.91075 1.93400 1.91474 1.44798 -2.71669 -0.63116 -3.12178 0.00343 -1.03930 -3.14016 1.08327 1.03556 -1.08437 3.13653 -0.92653 -3.04522 1.16779 2.52521 0.40652 -1.66365 0.91940 -1.19171 3.00878 -2.52682 1.64526 -0.43744 -0.26727 2.89281 -3.07820 0.08188 3.08226 -0.07941 1.13856 -1.02873 -3.04402 -0.90362 -3.07092 1.19698 -3.10134 1.01455 -1.00074 -1.18589 2.99513 0.97124 0.89955 -1.20261 3.05668 3.07646 0.97430 -1.04959 0.94208 -1.16099 3.08082 3.08056 0.97749 -1.06388 -1.13679 3.04333 1.00195 -0.93304 -3.07234 1.16952 1.14790 -0.99140 -3.03273 -3.07598 1.06791 -0.97342 -0.97586 1.12828 -3.11158 1.12632 -3.05273 -1.00940 -3.10868 -1.00454 1.03879 0.96948 -1.13413 3.10683 3.10241 0.99879 -1.04343 -1.13098 3.04859 1.00636 0.97169 3.01344 -1.14793 3.07017 -1.17126 0.95055 -1.13025 0.91151 3.03332 -0.96478 1.15802 -3.01096 1.15708 -3.00331 -0.88910 -3.06787 -0.94508 1.16913 -0.00001 0.00013 -0.00005 -0.00006 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00009 -0.00015 -0.00016 0.00007 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00001 -0.00009 0.00000 0.00005 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00007 -0.00009 -0.00015 -0.00080 -0.00066 0.00003 -0.00010 0.00001 0.00010 0.00001 0.00001 -0.00003 0.00003 0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00009 -0.00004 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00003 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0.00003 0.00007 0.00012 0.00003 0.00007 0.00012 -0.00016 -0.00018 -0.00021 0.00020 0.00018 0.00015 0.00022 0.00019 0.00016 -0.00005 0.00020 -0.00002 -0.00009 0.00010 -0.00001 0.00009 -0.00003 0.00000 0.00007 0.00002 -0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00002 0.00019 -0.00001 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00008 -0.00006 0.00004 0.00004 0.00011 0.00000 0.00009 -0.00002 0.00004 -0.00009 0.00000 0.00004 -0.00005 0.00006 0.00002 -0.00005 -0.00002 0.00005 -0.00004 0.00000 0.00001 0.00002 -0.00004 -0.00005 0.00000 -0.00004 0.00007 0.00000 0.00002 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00006 -0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00011 -0.00007 -0.00009 0.00004 0.00008 0.00014 -0.00020 0.00013 -0.00002 -0.00004 0.00005 0.00010 -0.00006 0.00000 0.00007 -0.00002 0.00001 0.00008 -0.00003 0.00001 -0.00004 -0.00007 0.00008 0.00010 -0.00013 -0.00004 0.00006 -0.00063 -0.00053 -0.00050 -0.00037 -0.00018 0.00004 0.00009 0.00009 0.00007 0.00022 0.00005 -0.00037 -0.00031 -0.00039 -0.00046 -0.00039 -0.00048 0.00045 0.00055 0.00037 0.00053 0.00063 0.00045 -0.00014 -0.00035 -0.00021 -0.00042 -0.00079 -0.00056 0.00020 0.00018 0.00020 0.00007 0.00005 0.00007 0.00012 0.00010 0.00012 -0.00027 -0.00028 -0.00022 -0.00020 -0.00021 -0.00014 -0.00029 -0.00031 -0.00024 0.00001 -0.00005 -0.00006 -0.00001 -0.00007 -0.00008 -0.00006 -0.00012 -0.00012 0.00019 0.00013 0.00018 0.00018 0.00012 0.00017 0.00014 0.00008 0.00014 -0.00003 -0.00008 -0.00013 -0.00001 -0.00006 -0.00011 0.00006 0.00001 -0.00004 -0.00006 0.00000 0.00001 0.00001 0.00006 0.00007 -0.00002 0.00004 0.00005 0.00002 0.00000 -0.00007 -0.00011 -0.00013 -0.00020 0.00015 0.00012 0.00005 -0.00026 -0.00029 -0.00032 -0.00026 -0.00029 -0.00032 -0.00014 -0.00017 -0.00020 -0.00007 0.00028 -0.00016 -0.00025 0.00017 0.00002 0.00006 -0.00007 0.00001 0.00009 -0.00002 0.00000 -0.00007 -0.00001 0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00023 0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00019 -0.00072 -0.00058 0.00014 -0.00010 0.00010 0.00007 0.00005 -0.00009 -0.00003 0.00008 -0.00001 0.00004 -0.00002 -0.00007 -0.00002 0.00003 -0.00004 -0.00001 0.00009 -0.00002 -0.00006 -0.00005 0.00005 -0.00007 0.00009 -0.00001 0.00000 0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00002 0.00009 -0.00009 0.00000 -0.00005 0.00006 -0.00001 -0.00022 -0.00023 0.00016 -0.00002 0.00021 0.00011 -0.00032 0.00051 -0.00013 -0.00013 -0.00024 0.00029 -0.00012 -0.00001 0.00013 -0.00007 0.00005 0.00014 -0.00001 -0.00018 0.00009 -0.00007 0.00016 0.00016 -0.00031 -0.00007 0.00015 -0.00047 -0.00041 -0.00036 0.00147 0.00090 -0.00021 -0.00019 -0.00040 0.00023 0.00055 0.00021 -0.00067 -0.00036 -0.00046 0.00454 0.00485 0.00476 0.00064 0.00067 0.00007 -0.00452 -0.00448 -0.00508 -0.00353 -0.00287 0.00197 0.00262 -0.00098 -0.00169 0.00023 0.00020 0.00021 0.00014 0.00011 0.00012 0.00021 0.00018 0.00019 -0.00015 -0.00026 -0.00017 -0.00019 -0.00030 -0.00020 -0.00029 -0.00040 -0.00030 -0.00012 -0.00023 -0.00022 -0.00009 -0.00020 -0.00019 -0.00017 -0.00028 -0.00027 0.00013 0.00006 0.00011 0.00017 0.00009 0.00015 0.00015 0.00007 0.00012 0.00004 -0.00003 -0.00010 0.00013 0.00006 -0.00001 0.00018 0.00011 0.00004 -0.00003 0.00006 0.00007 0.00004 0.00013 0.00014 0.00004 0.00014 0.00014 0.00036 0.00038 0.00036 -0.00008 -0.00007 -0.00008 0.00018 0.00019 0.00017 -0.00041 -0.00047 -0.00053 -0.00006 -0.00012 -0.00018 0.00008 0.00002 -0.00004 2.83978 2.64067 2.78747 2.77846 2.79983 2.78535 2.65238 2.47838 1.95038 2.91334 2.90557 2.08763 2.92185 2.08652 2.09771 2.92550 2.09652 2.09015 2.92587 2.09411 2.09226 2.92582 2.09232 2.09360 2.09881 2.09278 2.90594 2.07835 2.10097 2.91444 2.10077 2.08775 2.08313 2.10041 2.10092 2.08344 2.04300 1.91301 1.99128 2.13752 2.10952 2.01530 1.91361 1.84032 1.86260 1.96414 1.92009 1.95834 1.95839 1.89902 1.87391 1.95033 1.91104 1.86739 1.96277 1.87367 1.90901 1.91040 1.93436 1.87037 1.94277 1.90362 1.91628 1.90517 1.92660 1.86769 1.94301 1.91609 1.90184 1.92716 1.90547 1.86856 1.93792 1.90611 1.92500 1.90704 1.92225 1.86390 1.91728 1.89901 1.91680 1.93272 1.90430 1.89358 1.91680 1.92977 1.92064 1.91123 1.89795 1.88691 1.91964 2.09583 2.26757 1.93941 1.83979 1.91270 1.93787 1.91744 1.91523 1.94529 1.91586 1.84246 1.91045 1.93393 1.91489 1.44751 -2.71710 -0.63151 -3.12030 0.00432 -1.03952 -3.14035 1.08288 1.03579 -1.08381 3.13674 -0.92721 -3.04558 1.16734 2.52974 0.41137 -1.65890 0.92004 -1.19104 3.00885 -2.53133 1.64078 -0.44252 -0.27080 2.88994 -3.07624 0.08450 3.08128 -0.08110 1.13879 -1.02853 -3.04381 -0.90349 -3.07080 1.19710 -3.10114 1.01473 -1.00055 -1.18604 2.99487 0.97107 0.89937 -1.20291 3.05648 3.07617 0.97390 -1.04990 0.94196 -1.16122 3.08060 3.08047 0.97729 -1.06407 -1.13696 3.04305 1.00168 -0.93291 -3.07228 1.16963 1.14807 -0.99131 -3.03259 -3.07583 1.06798 -0.97330 -0.97582 1.12825 -3.11167 1.12644 -3.05267 -1.00941 -3.10850 -1.00443 1.03883 0.96945 -1.13407 3.10690 3.10244 0.99893 -1.04329 -1.13094 3.04872 1.00651 0.97205 3.01382 -1.14757 3.07009 -1.17133 0.95047 -1.13007 0.91170 3.03349 -0.96519 1.15755 -3.01148 1.15702 -3.00343 -0.88928 -3.06779 -0.94505 1.16910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000016 0.005840 0.001453 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.802728e-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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 5 13 14 15 11 12 13 13 35 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 14 27 28 15 29 30 31 32 33 34 1.5028 1.3972 1.4752 1.4704 1.4815 1.4739 1.4035 1.3115 1.0321 1.5416 1.5376 1.1047 1.5462 1.1041 1.11 1.5481 1.1094 1.1061 1.5483 1.1082 1.1072 1.5483 1.1072 1.1079 1.1106 1.1074 1.5378 1.0998 1.1118 1.5421 1.1117 1.1048 1.1024 1.1115 1.1118 1.1025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 14 11 11 12 13 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 3 3 3 14 14 27 3 3 3 15 15 29 1 1 3 2 2 2 11 11 31 2 2 2 12 12 33 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 15 12 13 13 35 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 3 4 4 11 31 32 31 32 32 12 33 34 33 34 34 117.0533 109.608 114.1029 122.5124 120.8994 115.4602 109.6477 105.4369 106.7149 112.5338 110.0181 112.2063 112.2031 108.8066 107.3646 111.7468 109.4989 106.9944 112.4567 107.3558 109.379 109.4522 110.8323 107.1674 111.3155 109.0666 109.7988 109.1532 110.3869 107.0108 111.3252 109.7827 108.9714 110.4157 109.1749 107.0618 111.0297 109.2172 110.2946 109.2684 110.1332 106.7944 109.8651 108.818 109.8153 110.738 109.0965 108.4876 109.8427 110.5385 110.0519 109.5129 108.7583 108.0956 109.994 120.0829 129.915 111.124 105.4092 109.5815 111.0325 109.8718 109.7295 111.4609 109.7614 105.556 109.4782 110.81 109.7066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 5 5 15 15 15 14 14 14 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 35 35 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 5 5 13 13 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 7 16 3 4 11 31 32 12 33 34 14 27 28 14 27 28 15 29 30 15 29 30 1 4 1 4 1 3 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 31 32 2 31 32 2 31 32 2 33 34 2 33 34 2 33 82.9632 -155.6551 -36.1626 -178.8647 0.1963 -59.5477 -179.9179 62.0669 59.3331 -62.1296 179.7101 -53.0865 -174.4781 66.9096 144.6836 23.2919 -95.3204 52.6778 -68.2799 172.3903 -144.7759 94.2664 -25.0634 -15.3134 165.7459 -176.3679 4.6914 176.6006 -4.5498 65.2347 -58.942 -174.4095 -51.7739 -175.9506 68.5819 -177.6939 58.1294 -57.3381 -67.9463 171.6085 55.6482 51.5405 -68.9046 175.1351 176.2682 55.823 -60.1373 53.9771 -66.5198 176.5179 176.5031 56.0062 -60.9561 -65.1333 174.3698 57.4075 -53.4593 -176.0321 67.0083 65.7696 -56.8032 -173.7628 -176.2405 61.1867 -55.7729 -55.9127 64.6456 -178.2802 64.5332 -174.9085 -57.8343 -178.1141 -57.5558 59.5184 55.5471 -64.9809 178.0081 177.7547 57.2267 -59.7842 -64.8006 174.6713 57.6604 55.6736 172.6576 -65.7715 175.9076 -67.1084 54.4625 -64.7585 52.2255 173.7965 -55.2775 66.3496 -172.515 66.2957 -172.0771 -50.9418 -175.7761 -54.1489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.644345 7.507303 5.383024 6.653655 8.253476 4.368835 5.035053 4.234016 2.498207 2.545739 3.835562 4.363051 0.000000 2.696805 6.279074 4.470503 5.007618 2.860414 3.397049 2.176981 2.825899 1.107880 2.179770 3.998263 5.940966 4.043666 4.911854 6.551070 3.876416 4.214290 4.083332 3.091780 2.499095 2.644951 3.835797 1.781322 0.000000 4.347297 8.750164 6.501854 5.919189 3.381292 2.830386 2.835389 2.182361 2.183023 1.110629 6.586732 7.888002 5.554764 7.499953 8.639490 4.206704 3.850352 2.661285 2.672255 3.852901 3.093454 2.509387 2.508542 3.093734 0.000000 4.388830 7.990461 6.219809 6.289533 4.003749 3.516693 3.517161 2.193875 2.191807 1.107448 6.018395 7.623928 5.613983 6.636441 8.086614 5.048663 4.373383 3.845710 3.850848 4.364489 2.507703 2.536907 2.536608 2.504310 1.780647 0.000000 2.211199 3.438145 2.110851 3.942679 3.607597 4.431718 3.910080 4.358847 3.838094 4.663094 1.099825 3.409845 2.633000 2.184530 3.858561 4.250466 4.618018 5.451099 5.014620 3.736326 3.597940 5.324578 4.590912 2.923256 5.645843 5.014750 0.000000 3.280541 2.772081 2.132519 4.229729 4.687748 5.742640 5.067705 5.976051 5.341806 6.323517 1.111770 2.802417 3.090476 2.172440 3.334458 4.978550 5.777547 6.710627 6.112319 4.591252 5.270122 6.947114 6.000969 4.513491 7.231352 6.761217 1.794747 0.000000 4.193756 2.797730 2.134955 3.500048 5.441105 6.262270 6.406043 6.905653 7.044000 7.724127 2.822479 1.111679 3.066181 3.363768 2.181572 5.323999 5.842338 7.167380 7.296477 6.104810 6.264898 7.696064 7.907829 6.426570 8.522473 8.332319 3.816234 2.691072 0.000000 3.977743 3.428343 2.123601 2.642727 5.036534 5.456214 6.309609 6.164707 6.936338 7.272387 3.424721 1.104785 2.624121 3.858467 2.166674 4.911706 4.775589 6.334283 7.114306 6.309065 5.571455 6.764395 7.939638 6.447124 8.011229 7.907756 4.218924 3.818528 1.794247 0.000000 4.686953 2.062881 3.432528 5.854173 6.142371 6.776518 6.469219 6.483551 6.171132 6.853099 2.190167 3.875991 4.631323 1.102371 3.332671 6.734722 6.769081 7.855166 7.578147 6.235271 5.501929 7.273627 6.796918 5.118427 7.922610 6.918967 2.586314 2.472858 4.162257 4.897229 0.000000 4.017898 2.123790 2.773156 4.954187 5.411843 5.687700 6.045255 5.344215 5.729945 6.042565 2.182239 3.293613 3.837447 1.111481 2.671542 6.057513 5.503507 6.797255 7.113207 6.106598 4.289026 5.973670 6.559787 4.779492 7.108304 6.126997 2.492785 3.094383 4.033456 4.054910 1.810486 0.000000 4.735621 2.122171 2.770954 4.412541 6.030506 6.179925 7.118729 6.294474 7.223120 7.389500 3.293049 2.181182 3.824403 2.673638 1.111758 6.330188 5.578384 7.223695 8.077731 7.221820 5.380960 6.771375 8.206151 6.480654 8.322978 7.700897 4.065730 4.012897 3.096693 2.460269 3.656398 2.454019 0.000000 5.697757 2.060885 3.426753 5.072748 7.039149 7.461313 8.092383 7.780758 8.393968 8.789190 3.869814 2.191302 4.610022 3.335230 1.102519 7.139205 6.868373 8.466165 9.051436 7.983833 6.924173 8.361476 9.321903 7.633534 9.702424 9.182408 4.894953 4.127768 2.472424 2.559971 4.112789 3.656847 1.810580 0.000000 3.257192 5.077882 2.660929 1.032090 3.776757 4.207497 5.183776 5.317513 6.122755 6.408290 4.102179 2.663135 1.987247 5.057307 4.020271 3.339778 3.521823 4.865077 5.765975 5.288363 5.072448 5.918850 7.124513 5.943382 6.926393 7.247207 4.509481 4.478773 3.078789 1.998114 6.068710 5.174908 4.145072 4.550851 0.000000 1.1458606 0.3094771 0.2801675 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= 189 189 189 189 189 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 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 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= 7856 LenP2D= 25876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.12D-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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.854681678055 -689.889122872934 -0.034441194879 -690.105548411253 -0.216425538319 -690.108284668782 -0.002736257529 -690.161004478737 -0.052719809955 -690.162403254822 -0.001398776085 -690.162511718933 -0.000108464111 -690.162529396634 -0.000017677701 -690.162688058597 -0.000158661963 -690.162688142504 -0.000000083907 -690.162688600855 -0.000000458351 -690.162688659338 -0.000000058483 -690.162688699275 -0.000000039937 -690.162688701768 -0.000000002493 -690.162688701848 -0.000000000080 -690.162688701870 -0.000000000022 -690.162688702 16 6.871690898014e+02 -3.896778159002e+03 1.375798878055e+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= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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. 3.02348884e-01 -2.58708807e-02 -1.32266632e-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 8 8 7 7 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 0.003430956 0.005053232 0.001292025 -0.013118021 0.017708011 -0.001696858 0.011661292 -0.003437577 -0.006200759 0.019916390 -0.002270413 -0.009074369 0.007043962 -0.004744660 0.008666232 -0.001651899 -0.008890295 -0.007028632 0.007209105 -0.002842433 0.004925750 -0.003534553 0.002606712 -0.004484695 -0.003152652 0.006109374 0.003272475 -0.000852697 0.007704977 -0.003038364 -0.001271131 -0.003267058 0.009881867 -0.012736477 -0.008516869 -0.003253942 -0.025142077 -0.003571963 0.008387698 0.006935502 0.006639408 0.008151774 -0.001494087 0.000279742 -0.007246622 -0.000181630 0.002479217 -0.002770807 0.001202085 -0.000055159 0.002848689 0.001834800 0.000872817 0.001703692 0.001239226 0.000151444 -0.001489793 -0.000158260 -0.002023692 -0.000659302 0.011853825 -0.000190873 -0.002476040 0.000085972 -0.000541362 -0.001746415 0.001086150 0.000898382 0.001271965 0.011413784 0.000934867 -0.002835712 0.002311184 -0.001543953 -0.000138648 -0.000353467 0.001142412 -0.000286709 -0.002412711 0.001046709 -0.003739125 0.003441459 0.001483185 -0.002332770 0.004317438 0.002472536 -0.002114026 0.001329504 0.000819417 0.002647544 0.003082880 -0.003004424 0.006108830 -0.011856242 -0.002596276 0.007382451 -0.009393211 -0.003015775 -0.001205975 0.001093535 -0.005813257 -0.005268856 -0.013179938 -0.002076402 0.002547426 0.025142077 0.006199033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -690.193900597891 -690.194123258781 -0.000222660890 -690.194121123871 0.000002134910 -690.194124390402 -0.000003266530 -690.194289591190 -0.000165200788 -690.194289799497 -0.000000208306 -690.194289853007 -0.000000053510 -690.194289996971 -0.000000143964 -690.194290021113 -0.000000024142 -690.194290021976 -0.000000000863 -690.194290022024 -0.000000000049 -690.194290022027 -0.000000000003 -690.194290022 12 6.867582451565e+02 -3.755278423133e+03 1.305327558122e+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= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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. (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 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 -18.779442 -18.766706 -14.026105 -13.957374 -10.009771 -9.950412 -9.946275 -9.943441 -9.940828 -9.932289 -9.887751 -9.883947 -9.883258 -9.881040 -9.880393 -0.970315 -0.940480 -0.863104 -0.788976 -0.741948 -0.711837 -0.671392 -0.661458 -0.645873 -0.600628 -0.565143 -0.541608 -0.532502 -0.509527 -0.490010 -0.472138 -0.437604 -0.431998 -0.428032 -0.425203 -0.407838 -0.402477 -0.394204 -0.385845 -0.380499 -0.364098 -0.348952 -0.346233 -0.331245 -0.327234 -0.324580 -0.322305 -0.319159 -0.295523 -0.287556 -0.267373 -0.265320 -0.258779 -0.250817 -0.221460 -0.211036 -0.208828 -0.181994 0.013204 0.039966 0.061015 0.076588 0.082311 0.097124 0.105229 0.107077 0.110575 0.114578 0.119939 0.124892 0.129491 0.133248 0.141778 0.148410 0.154397 0.162475 0.171252 0.171766 0.180901 0.187362 0.189716 0.192656 0.193916 0.198801 0.201668 0.205983 0.212640 0.215997 0.217763 0.222866 0.228538 0.233365 0.243453 0.244248 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5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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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 1.13232 0.85939 0.93903 0.91757 0.96749 1.19953 1.26753 0.19296 0.40432 0.46312 1.13243 0.85934 0.95062 0.90206 1.07464 1.12290 1.20176 0.31721 0.31015 0.37622 1.15914 0.83119 0.81238 0.69360 0.93035 1.02392 1.13427 0.06750 0.20160 0.31761 1.15970 0.83052 0.87356 0.77294 1.06459 0.92531 0.96352 0.26394 0.19273 0.36268 1.17451 0.81399 0.74742 0.58948 0.68255 0.93716 0.90300 -0.01072 0.10019 0.03206 1.17428 0.81421 0.72379 0.63415 0.92083 0.87550 0.87163 0.21905 0.09628 0.11985 1.17428 0.81419 0.72278 0.64863 0.89931 0.86975 0.89688 0.16265 0.08258 0.16941 1.17430 0.81428 0.72272 0.62575 0.89844 0.86187 0.89500 0.15452 0.08914 0.14829 1.17430 0.81427 0.72335 0.62395 0.91573 0.86307 0.87554 0.18722 0.11035 0.10461 1.17431 0.81428 0.72338 0.62309 0.88593 0.90980 0.85479 0.16321 0.17448 0.05894 1.17429 0.81423 0.73428 0.61774 0.96051 0.82082 0.86497 0.14647 0.08839 0.13712 1.17430 0.81424 0.73364 0.60827 0.80017 0.89651 0.94756 0.06256 0.12114 0.19935 1.17448 0.81441 0.78900 0.15605 0.80105 0.86691 0.82780 0.07814 0.07383 0.15470 1.17441 0.81417 0.74580 0.60430 0.74427 0.88441 0.95720 0.05927 0.12439 0.19360 1.17441 0.81417 0.74518 0.60772 0.94491 0.80122 0.84028 0.16586 0.07567 0.12788 0.51267 0.23322 0.51121 0.23734 0.51176 0.29564 0.51143 0.29666 0.51310 0.27621 0.51267 0.28230 0.51515 0.29040 0.51541 0.28865 0.51296 0.28444 0.51361 0.29862 0.51544 0.28658 0.50718 0.23471 0.51147 0.27278 0.51076 0.25947 0.51279 0.28560 0.51520 0.26572 0.51208 0.29241 0.51190 0.29359 0.51521 0.26446 0.50355 0.27350 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 O N N 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 -0.343251 -0.247330 -0.171544 -0.409484 0.030372 -0.449549 -0.440462 -0.384293 -0.392404 -0.382223 -0.358809 -0.357728 0.263637 -0.301812 -0.297281 0.254108 0.251458 0.192600 0.191919 0.210694 0.205036 0.194445 0.195942 0.202606 0.187770 0.197977 0.258104 0.215752 0.229768 0.201603 0.219080 0.195511 0.194517 0.220324 0.222948 0.00000 -4.53882621e-02 1.43616817e-01 1.22252953e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1154 0.3650 0.0311 0.3841 -91.1760 -93.2385 -90.8384 7.6843 4.5308 -0.2456 0.5750 -1.4875 0.9126 7.6843 4.5308 -0.2456 45.5875 -5.0622 20.9200 -10.7220 -51.8572 -15.9478 -5.7456 -3.1311 10.5820 -3.5373 -4210.7899 -902.2906 -550.2971 116.2239 216.7104 -21.3426 -55.7607 109.7210 -62.8109 -829.4958 -757.3017 -239.7428 -20.2243 43.6679 -14.1370 0 -690.19429 6.255E-9 3.878E-5 0.4274762,-1.1059541,0.678478,5.7130915,3.3685262,-0.1825984 C01[X(C11H20N2O2)] -0.0453883 0.1436168 0.0122253 @ 0.000103565 0.000053393 0.000041832 0.000066831 -0.000054558 -0.000013272 0.000021925 0.000066264 -0.000150254 -0.000001790 0.000059340 -0.000033331 -0.000018191 0.000016226 0.000036507 -0.000009386 0.000027171 -0.000019124 -0.000006622 0.000013942 -0.000012911 -0.000007857 -0.000012856 -0.000003021 0.000019488 -0.000010921 -0.000005088 -0.000019731 0.000002937 0.000020627 -0.000003254 -0.000006529 0.000065833 0.000080584 -0.000097414 0.000092763 -0.000141418 -0.000114394 0.000017875 -0.000052905 0.000011992 -0.000022423 -0.000089715 0.000130911 0.000013434 0.000009412 -0.000004552 -0.000005026 0.000002864 0.000001784 0.000005008 0.000009685 -0.000000104 -0.000006952 0.000004848 -0.000016116 0.000003447 0.000000241 -0.000001829 0.000001225 0.000004517 -0.000004046 -0.000005504 0.000003214 -0.000004433 -0.000004105 -0.000000902 -0.000000266 0.000004233 -0.000005488 -0.000001362 0.000004692 0.000006132 -0.000009578 -0.000002821 0.000003617 -0.000000388 -0.000002658 -0.000001630 -0.000012833 -0.000020936 -0.000002356 -0.000008208 -0.000000425 -0.000032502 0.000021454 -0.000013110 0.000003464 0.000019059 -0.000009651 0.000001717 -0.000010807 -0.000002911 0.000018340 -0.000007490 -0.000000890 0.000026448 -0.000015418 0.000000811 0.000005252 -0.000003917 0.000002454 0.000001603 -0.000026454 0.000023670 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,11,12,14,15,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.2/rA:35OONN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s3;s3;s1s3s4;s2s11;s2s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000239300 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,14,15,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.2/rA:35OONN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s3;s3;s1s3s4;s2s11;s2s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25447.inp" -scrdir="/scratch/" chk=000239300-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 000239300 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 16 14 14 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 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 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 0 2 2 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| 0.000284 0.000063 0.045827 0.017794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.103586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1072.9983428881 190 440 190 58 58 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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,11,12,14,15,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.2/rA:35OONN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s3;s3;s1s3s4;s2s11;s2s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.929733 0.000000 2.294182 2.879597 0.000000 2.347232 5.211406 2.460159 0.000000 1.502779 6.415308 3.690174 2.745689 0.000000 2.488552 6.970865 4.381540 3.251311 1.541625 0.000000 2.419206 7.156874 4.668904 4.171517 1.537575 2.560767 0.000000 3.046023 7.002475 4.828085 4.397789 2.562994 1.546216 2.987045 0.000000 2.997417 7.195521 5.097605 5.119407 2.565023 2.989532 1.548123 2.552428 0.000000 3.615495 7.739946 5.650215 5.416469 2.990122 2.555080 2.556801 1.548291 1.548289 0.000000 2.699995 2.485143 1.481519 3.776097 4.194168 5.018841 4.735610 5.125751 4.858503 5.625857 0.000000 3.687583 2.489901 1.473934 3.014556 4.967938 5.568169 6.053373 6.112300 6.563916 7.060033 2.480099 0.000000 1.397231 4.275608 1.403547 1.311539 2.473984 3.204887 3.687209 3.983719 4.387083 4.857598 2.529842 2.503427 0.000000 3.989347 1.475153 2.471443 4.892673 5.473883 6.031481 6.033432 5.874592 5.885052 6.454974 1.537789 2.890619 3.727623 0.000000 4.698752 1.470429 2.468550 4.354687 6.075397 6.489452 7.089934 6.735180 7.321765 7.708237 2.885624 1.542133 3.714462 2.407089 0.000000 2.105641 6.762619 3.909324 2.377595 1.104726 2.182432 2.206469 3.516638 3.535248 3.994223 4.636810 4.984938 2.563966 6.006449 6.276528 0.000000 2.709781 6.651205 4.087979 2.705002 2.166385 1.104146 3.500709 2.207942 3.986929 3.525072 4.991524 5.066295 2.925578 5.897039 5.965978 2.490618 0.000000 3.430152 8.049862 5.389364 3.939436 2.151807 1.110043 2.846529 2.183755 3.407564 2.837988 6.056848 6.528645 4.123843 7.124723 7.525471 2.465821 1.779830 0.000000 3.376499 8.217776 5.634736 4.759623 2.147704 2.848102 1.109413 3.411042 2.184356 2.844222 5.811511 6.964308 4.524555 7.125654 8.071712 2.485270 3.838826 2.685025 0.000000 2.606227 6.974038 4.595713 4.349868 2.171657 3.507686 1.106055 3.982657 2.199534 3.520928 4.499237 5.934548 3.769876 5.895929 7.024596 2.542479 4.318338 3.846952 1.782843 0.000000 2.747831 6.045651 4.144499 4.232989 2.854288 2.176759 3.388755 1.108166 2.823437 2.179702 4.326716 5.414546 3.580074 4.896073 5.859204 3.854682 2.513478 3.092873 4.081007 4.200727 0.000000 4.049926 7.705531 5.646424 5.074589 3.515630 2.185479 3.994229 1.107168 3.515910 2.194846 6.033013 6.823802 4.817778 6.634774 7.348259 4.346566 2.555396 2.501580 4.242822 5.033937 1.780936 0.000000 3.987030 8.006339 6.038546 6.121353 3.515614 3.993826 2.186977 3.516080 1.107205 2.195240 5.644345 7.507303 5.383024 6.653654 8.253476 4.368835 5.035053 4.234017 2.498207 2.545739 3.835561 4.363051 0.000000 2.696805 6.279075 4.470503 5.007618 2.860414 3.397049 2.176982 2.825899 1.107880 2.179769 3.998263 5.940966 4.043666 4.911854 6.551070 3.876417 4.214291 4.083332 3.091780 2.499095 2.644951 3.835797 1.781321 0.000000 4.347297 8.750164 6.501854 5.919189 3.381292 2.830387 2.835389 2.182362 2.183024 1.110630 6.586732 7.888002 5.554764 7.499953 8.639490 4.206704 3.850352 2.661285 2.672254 3.852900 3.093454 2.509388 2.508542 3.093734 0.000000 4.388829 7.990460 6.219809 6.289532 4.003749 3.516693 3.517161 2.193875 2.191806 1.107448 6.018395 7.623927 5.613982 6.636441 8.086613 5.048662 4.373382 3.845710 3.850847 4.364488 2.507702 2.536907 2.536609 2.504310 1.780648 0.000000 2.211200 3.438145 2.110851 3.942679 3.607598 4.431719 3.910081 4.358847 3.838095 4.663094 1.099825 3.409845 2.633001 2.184529 3.858561 4.250466 4.618018 5.451100 5.014621 3.736326 3.597940 5.324577 4.590913 2.923256 5.645844 5.014750 0.000000 3.280542 2.772081 2.132519 4.229730 4.687748 5.742640 5.067705 5.976052 5.341806 6.323517 1.111770 2.802417 3.090476 2.172439 3.334457 4.978550 5.777547 6.710628 6.112319 4.591253 5.270122 6.947113 6.000969 4.513491 7.231353 6.761216 1.794747 0.000000 4.193757 2.797729 2.134955 3.500049 5.441105 6.262271 6.406043 6.905654 7.044000 7.724127 2.822478 1.111679 3.066181 3.363767 2.181572 5.323999 5.842338 7.167381 7.296478 6.104811 6.264898 7.696064 7.907829 6.426571 8.522473 8.332319 3.816234 2.691072 0.000000 3.977744 3.428343 2.123601 2.642727 5.036534 5.456215 6.309609 6.164708 6.936338 7.272387 3.424721 1.104784 2.624121 3.858467 2.166674 4.911706 4.775590 6.334283 7.114306 6.309065 5.571455 6.764395 7.939638 6.447124 8.011230 7.907756 4.218924 3.818528 1.794247 0.000000 4.686953 2.062882 3.432527 5.854172 6.142370 6.776518 6.469219 6.483551 6.171131 6.853098 2.190167 3.875991 4.631323 1.102371 3.332670 6.734722 6.769081 7.855166 7.578147 6.235271 5.501929 7.273627 6.796917 5.118427 7.922610 6.918966 2.586313 2.472857 4.162256 4.897229 0.000000 4.017899 2.123790 2.773156 4.954188 5.411842 5.687701 6.045255 5.344215 5.729945 6.042565 2.182239 3.293613 3.837447 1.111481 2.671542 6.057512 5.503507 6.797255 7.113207 6.106598 4.289026 5.973670 6.559787 4.779492 7.108305 6.126996 2.492784 3.094382 4.033456 4.054910 1.810486 0.000000 4.735622 2.122171 2.770954 4.412541 6.030505 6.179926 7.118729 6.294474 7.223120 7.389500 3.293049 2.181182 3.824403 2.673638 1.111758 6.330187 5.578384 7.223695 8.077731 7.221820 5.380960 6.771375 8.206151 6.480654 8.322978 7.700897 4.065730 4.012896 3.096693 2.460269 3.656398 2.454019 0.000000 5.697757 2.060884 3.426753 5.072748 7.039149 7.461313 8.092383 7.780758 8.393968 8.789190 3.869814 2.191302 4.610022 3.335230 1.102519 7.139205 6.868373 8.466165 9.051437 7.983833 6.924174 8.361476 9.321902 7.633535 9.702424 9.182408 4.894953 4.127767 2.472423 2.559970 4.112790 3.656847 1.810580 0.000000 3.257193 5.077882 2.660929 1.032090 3.776756 4.207497 5.183776 5.317513 6.122755 6.408290 4.102178 2.663135 1.987247 5.057307 4.020271 3.339778 3.521823 4.865077 5.765976 5.288363 5.072449 5.918850 7.124513 5.943383 6.926393 7.247207 4.509481 4.478773 3.078790 1.998114 6.068710 5.174908 4.145072 4.550851 0.000000 C11H20N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:10,8,9,6,7,11,12,14,15,5,13,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.2/rA:35OONN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s3;s3;s1s3s4;s2s11;s2s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1458607 0.3094771 0.2801675 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= 7856 LenP2D= 25876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.12D-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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -689.882081914237 -689.896495299717 -0.014413385480 -690.124940781656 -0.228445481938 -690.106321606426 0.018619175230 -690.189532159425 -0.083210552998 -690.193732316670 -0.004200157246 -690.193989623140 -0.000257306470 -690.194031450272 -0.000041827133 -690.194032339075 -0.000000888803 -690.194258309741 -0.000225970666 -690.194258807842 -0.000000498101 -690.194258740410 0.000000067433 -690.194258857699 -0.000000117290 -690.194258859782 -0.000000002083 -690.194258860875 -0.000000001093 -690.194258860910 -0.000000000035 -690.194258860922 -0.000000000012 -690.194258861 17 6.867582146997e+02 -3.755278262539e+03 1.305327446091e+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= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 7.66D-15 1.00D-09 XBig12= 1.58D+02 5.85D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 4.62D+01 1.85D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.25D-01 3.31D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.13D-05 6.43D-04. 52 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 1.88D-09 4.41D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 9.73D-14 2.33D-08. 2 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 1.25D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.011 -0.909 136.833 -1.718 4.005 110.308 233.573 10.022 242.638 -1.004 12.422 175.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.700S Mon Feb 5 04:02:31 2018 -18.77945 -18.76671 -14.02612 -13.95738 -10.00977 -9.95041 -9.94628 -9.94344 -9.94083 -9.93228 -9.88775 -9.88395 -9.88326 -9.88105 -9.88040 -0.97032 -0.94048 -0.86311 -0.78898 -0.74195 -0.71184 -0.67139 -0.66146 -0.64587 -0.60063 -0.56514 -0.54161 -0.53250 -0.50953 -0.49001 -0.47214 -0.43761 -0.43200 -0.42803 -0.42520 -0.40784 -0.40248 -0.39420 -0.38585 -0.38050 -0.36410 -0.34895 -0.34623 -0.33124 -0.32723 -0.32458 -0.32231 -0.31916 -0.29552 -0.28756 -0.26737 -0.26532 -0.25878 -0.25082 -0.22147 -0.21104 -0.20884 -0.18200 0.01320 0.03997 0.06101 0.07659 0.08230 0.09712 0.10522 0.10707 0.11057 0.11457 0.11994 0.12489 0.12948 0.13325 0.14178 0.14841 0.15439 0.16247 0.17124 0.17176 0.18090 0.18735 0.18972 0.19266 0.19391 0.19880 0.20167 0.20598 0.21263 0.21598 0.21776 0.22286 0.22853 0.23335 0.24345 0.24424 0.25557 0.28240 0.28792 0.29026 0.30105 0.30844 0.31627 0.32066 0.33106 0.34395 0.34695 0.35441 0.35532 0.36749 0.37314 0.37917 0.38552 0.39430 0.40605 0.42704 0.43455 0.44837 0.45486 0.45814 0.46819 0.47467 0.49148 0.50646 0.51117 0.52636 0.54515 0.55947 0.58180 0.61015 0.63974 0.68813 0.71309 0.72699 0.73835 0.77975 0.83704 0.84064 0.85156 0.87241 0.88347 0.89344 0.90639 0.92501 0.93798 0.94846 0.96359 0.96816 0.98781 1.00655 1.01981 1.04159 1.04417 1.05572 1.09354 1.10395 1.10901 1.12359 1.12781 1.13065 1.14695 1.16648 1.16987 1.19347 1.20743 1.23222 1.25017 1.26833 1.31308 1.32913 1.39854 1.42618 1.45375 1.47286 1.49156 1.68875 1.82754 22.39086 22.46539 22.47510 22.53207 22.58819 22.59486 22.61774 22.64107 22.66596 22.67816 22.69397 31.50558 31.55364 41.51346 41.56752 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 O N N 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 -0.343247 -0.247359 -0.171368 -0.409477 0.030332 -0.449400 -0.440481 -0.384480 -0.392294 -0.382268 -0.358853 -0.357929 0.263570 -0.301832 -0.297163 0.254103 0.251462 0.192583 0.191910 0.210692 0.205089 0.194467 0.195937 0.202578 0.187776 0.197989 0.258126 0.215747 0.229807 0.201639 0.219085 0.195519 0.194500 0.220292 0.222947 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 O N N C C C C C C C C C C C -0.343247 -0.247359 -0.171368 -0.186530 0.284436 -0.005355 -0.037879 0.015077 0.006222 0.003497 0.115019 0.073518 0.263570 0.112771 0.117630 0.00000 -4.36750130e-02 -1.39849265e-01 3.66737001e-02 1.62010933e+02 -9.08827444e-01 1.36833423e+02 -1.71826750e+00 4.00478448e+00 1.10307776e+02 -8.8656 -0.0005 0.0004 0.0006 7.5659 9.9283 32.5802 35.1003 67.5612 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 31.1890 35.0807 67.4767 73.8566 91.3172 155.1408 192.5714 221.4005 234.3235 253.2430 297.9712 331.3931 358.3266 379.7003 390.5250 449.1857 463.0819 466.3393 484.5896 532.5766 617.8399 645.3943 668.1575 685.9852 761.4785 773.5457 799.2141 800.8533 815.2035 835.2294 864.2308 872.6234 890.2659 912.5716 924.4066 971.4787 979.9302 1011.9921 1016.4160 1047.1849 1051.0872 1051.6127 1075.2734 1086.1890 1090.1401 1114.2618 1121.7707 1127.7550 1163.2516 1184.1855 1194.8684 1232.0698 1235.6552 1257.9104 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