Gaussian 09 GINC-KIMIK2030 CBGUSER 000106548 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1326999999999 0 1 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26143.inp" -scrdir="/scratch/" chk=000106548.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000106548 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 8 15 9 37 10 38 15 17 41 42 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 13 14 29 30 15 31 32 16 33 34 17 35 36 39 40 1.4312 1.3662 1.4216 0.9723 1.4223 0.9724 1.2234 1.4577 1.0191 1.0192 1.5583 1.5499 1.5494 1.5538 1.5239 1.0977 1.0978 1.0966 1.0978 1.0961 1.0947 1.0959 1.0957 1.0932 1.0954 1.0932 1.5286 1.5325 1.0973 1.0973 1.5126 1.096 1.096 1.5322 1.0965 1.0966 1.5297 1.0977 1.0976 1.0954 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 9 10 17 17 41 7 7 7 8 8 9 6 6 6 11 11 18 1 1 1 6 6 20 2 2 2 6 6 22 3 3 3 6 6 24 7 7 7 26 26 27 13 13 13 14 14 29 12 12 12 15 15 31 12 12 12 16 16 33 1 1 4 14 14 14 17 17 35 5 5 5 16 16 39 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 37 38 41 42 42 8 9 10 9 10 10 11 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 4 13 13 17 35 36 35 36 36 16 39 40 39 40 40 115.4938 107.0913 107.0738 109.3962 109.6445 106.3264 112.0022 111.3129 106.4885 107.4211 109.8019 109.8212 115.7283 109.5693 109.3052 107.9922 107.8977 105.8891 112.1722 108.9925 108.1886 110.3407 109.7623 107.2363 111.0638 107.6162 108.462 110.7952 111.497 107.2387 111.1844 107.8793 107.9508 110.9211 111.1237 107.6274 111.8459 109.61 111.8001 107.2767 108.8011 107.3041 112.4493 109.4311 109.2657 109.5375 109.503 106.4753 113.1944 109.4652 109.3711 107.9047 107.9905 108.8172 111.1359 109.6581 109.5772 109.4841 109.6489 107.254 125.8491 108.9504 125.1851 113.1103 109.1176 109.083 109.3338 109.2337 106.7647 111.9514 108.7728 109.1396 109.6808 109.7555 107.4279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 15 15 15 8 8 37 37 37 38 38 38 41 41 41 42 42 42 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 14 14 14 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 12 12 31 31 32 32 12 12 12 33 33 33 34 34 34 14 14 14 35 35 35 36 36 36 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 8 8 8 15 15 9 9 9 10 10 10 17 17 17 17 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 20 21 4 13 6 22 23 6 24 25 16 39 40 16 39 40 11 18 19 11 18 19 11 18 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 1 4 1 4 1 4 17 35 36 17 35 36 17 35 36 5 39 40 5 39 40 5 39 40 179.9994 57.5039 -58.7877 0.0102 178.6387 179.8529 58.4225 -57.2875 -179.8694 -58.0382 58.001 -176.3923 62.242 -54.6818 -60.1531 178.4812 61.5574 -60.2835 177.3593 61.7397 59.9988 -62.3584 -177.978 179.6732 57.316 -58.3036 -60.3702 61.3575 179.3262 177.106 -61.1663 56.8024 57.7191 179.4468 -62.5845 59.8869 179.4363 -61.2048 -177.1635 -57.6141 61.7447 -57.789 61.7604 -178.8807 -179.8978 60.0584 -59.6275 58.6464 -61.3974 178.9166 -59.26 -179.3038 61.0103 -61.5477 179.6036 60.7495 61.6426 -57.2061 -176.0601 175.6825 56.8339 -62.0202 -179.6496 -59.2395 59.8973 58.3819 178.792 -62.0713 -57.8415 62.5686 -178.2946 178.525 57.3379 -60.1353 -59.5668 179.2461 61.7729 56.8519 -64.3352 178.1916 -178.9806 -0.3408 59.7258 -121.6344 -57.7458 120.8941 179.4053 -58.6642 57.6277 -59.3057 62.6248 178.9167 58.1075 -179.962 -63.6701 -179.249 -58.4083 59.3949 58.9418 179.7826 -62.4143 -57.5561 63.2847 -178.9121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9460 LenP2D= 29639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.06D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00146 0.00163 0.00231 0.00288 0.00339 0.00341 0.00371 0.00399 0.00427 0.00470 0.00525 0.00817 0.01145 0.02131 0.02227 0.03330 0.03488 0.03497 0.03546 0.03703 0.04421 0.04499 0.04541 0.04808 0.04816 0.04818 0.04852 0.04941 0.05126 0.05301 0.05376 0.05399 0.05549 0.05625 0.05677 0.05717 0.05832 0.05971 0.06015 0.08306 0.08340 0.08422 0.08842 0.09168 0.09656 0.11093 0.11341 0.12153 0.12171 0.12220 0.12373 0.12470 0.12799 0.13228 0.13560 0.13590 0.13720 0.14118 0.15027 0.15802 0.15976 0.15994 0.16036 0.16049 0.16132 0.16535 0.21648 0.21873 0.21892 0.22063 0.22154 0.22234 0.22512 0.23037 0.23460 0.24169 0.24986 0.25326 0.27343 0.27656 0.28968 0.29228 0.29276 0.29336 0.29629 0.29921 0.30776 0.31396 0.32206 0.33913 0.33946 0.33951 0.33964 0.33972 0.33990 0.34027 0.34067 0.34074 0.34094 0.34112 0.34161 0.34170 0.34188 0.34203 0.34244 0.34364 0.34427 0.34507 0.34557 0.35273 0.38001 0.42200 0.42980 0.44488 0.44591 0.51768 0.52913 0.53141 0.95649 RFO step: Lambda=-5.63105496D-08. 1 2 3 0.00179174 0.00000229 0.00000000 0.00000199 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.81902 2.64219 2.78552 1.86791 2.79164 1.86725 2.36656 2.79220 1.93615 1.93779 2.94659 2.91496 2.92600 2.92337 2.91767 2.08949 2.09134 2.08786 2.08546 2.09357 2.09834 2.09461 2.09350 2.08752 2.08880 2.08898 2.91262 2.91843 2.09030 2.09310 2.87400 2.09075 2.09655 2.91875 2.09896 2.09887 2.91427 2.09999 2.09163 2.09320 2.11550 2.02653 1.90462 1.90943 1.99982 1.98342 1.95159 1.95704 1.94379 1.88308 1.86341 1.91470 1.90138 2.01870 1.87768 1.88434 1.89533 1.90529 1.87779 1.88036 1.89149 1.88977 1.95751 1.93954 1.90329 1.87802 1.93458 1.92154 1.89839 1.92100 1.91000 1.88119 1.92879 1.92970 1.90504 1.89587 1.92234 1.94705 1.91803 1.95960 1.87203 1.89185 1.87166 1.95915 1.90691 1.90923 1.92028 1.91490 1.85015 1.97432 1.94531 1.92285 1.89437 1.87621 1.84500 1.96687 1.91235 1.90917 1.91086 1.90600 1.85524 2.14567 1.92778 2.20970 1.97322 1.90566 1.92610 1.90507 1.89094 1.85929 1.93236 1.88318 1.98852 1.90134 1.89452 1.86108 -3.12990 1.03156 -1.03069 -0.04232 3.09048 2.87291 0.79917 -1.31662 -3.12457 -1.04417 1.08880 2.97053 0.89134 -1.17149 -1.03902 -3.11822 1.10214 -1.06084 3.10076 1.07882 1.02609 -1.09549 -3.11743 3.11197 0.99039 -1.03155 -0.98884 1.09129 -3.05637 -3.12221 -1.04208 1.09344 1.10317 -3.09988 -0.96436 0.91307 3.00987 -1.18092 3.05475 -1.13164 0.96076 -1.16190 0.93489 3.02729 3.12519 1.02973 -1.06663 0.98858 -1.10688 3.07994 -1.04544 -3.14091 1.04592 -1.06866 3.14052 1.05898 1.04343 -1.03057 -3.11211 3.08601 1.01201 -1.06954 3.09109 -1.05171 0.99073 0.95598 3.09637 -1.14437 -1.06220 1.07819 3.12063 3.14150 1.00933 -1.01798 -1.01418 3.13683 1.10952 1.01483 -1.11734 3.13853 2.91228 -0.23851 0.74382 -2.40697 -1.24417 1.88823 -3.13081 -1.00652 1.03151 -0.99779 1.12649 -3.11866 1.02689 -3.13201 -1.09398 -3.14047 -1.07227 0.94780 1.01810 3.08630 -1.17681 -0.99991 1.06829 3.08837 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00009 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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0.00093 0.00103 0.00096 0.00091 0.00031 0.00021 0.00044 0.00026 0.00016 0.00039 0.00029 0.00019 0.00042 0.00046 0.00030 0.00054 0.00053 0.00038 0.00061 0.00049 0.00033 0.00056 0.00003 0.00024 0.00006 0.00001 0.00022 0.00004 0.00001 0.00023 0.00005 0.00083 0.00085 0.00087 0.00086 0.00088 0.00091 0.00089 0.00091 0.00093 -0.00042 -0.00047 -0.00058 -0.00042 -0.00048 -0.00058 -0.00042 -0.00047 -0.00058 -0.00013 -0.00015 -0.00009 -0.00012 -0.00014 -0.00008 -0.00013 -0.00015 -0.00009 0.00130 0.00133 0.00136 0.00139 0.00146 0.00150 -0.00010 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00011 -0.00009 -0.00009 -0.00012 -0.00023 -0.00001 -0.00016 -0.00027 -0.00005 -0.00010 -0.00021 0.00001 0.00006 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00002 0.00002 0.00009 -0.00008 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00006 0.00006 0.00004 0.00005 -0.00002 -0.00004 -0.00005 -0.00002 0.00001 0.00002 0.00008 0.00006 0.00002 -0.00001 0.00006 -0.00009 -0.00005 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00003 0.00004 0.00005 -0.00006 0.00004 0.00001 -0.00008 0.00008 -0.00005 0.00001 0.00002 0.00002 -0.00007 0.00007 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00006 0.00003 -0.00003 0.00014 -0.00023 0.00014 -0.00017 0.00016 -0.00004 0.00001 -0.00002 0.00002 0.00001 0.00004 0.00004 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00003 0.00004 0.00004 -0.00002 -0.00007 -0.00003 0.00159 0.00161 0.00164 -0.00050 -0.00065 -0.00103 -0.00113 -0.00103 -0.00164 -0.00159 -0.00171 0.00029 0.00026 0.00025 0.00034 0.00032 0.00031 0.00087 0.00073 0.00079 0.00082 0.00069 0.00074 0.00088 0.00074 0.00080 -0.00016 -0.00020 -0.00023 -0.00008 -0.00013 -0.00015 -0.00019 -0.00023 -0.00026 -0.00014 -0.00003 -0.00009 -0.00021 -0.00010 -0.00016 -0.00013 -0.00003 -0.00009 0.00027 0.00028 0.00034 0.00032 0.00032 0.00038 0.00025 0.00025 0.00031 0.00018 0.00017 0.00020 0.00029 0.00028 0.00031 0.00022 0.00021 0.00024 -0.00060 -0.00033 -0.00019 -0.00062 -0.00035 -0.00022 -0.00068 -0.00041 -0.00027 -0.00014 -0.00014 -0.00018 -0.00013 -0.00013 -0.00017 -0.00011 -0.00011 -0.00015 -0.00403 -0.00419 -0.00430 -0.00446 -0.00447 -0.00462 0.00013 0.00013 0.00012 0.00013 0.00012 0.00012 0.00018 0.00018 0.00017 0.00012 0.00018 0.00010 0.00014 0.00020 0.00012 0.00010 0.00016 0.00008 0.00030 0.00009 0.00019 -0.00001 0.00016 0.00000 -0.00012 0.00022 0.00010 0.00009 0.00001 -0.00005 -0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00006 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00007 -0.00014 -0.00010 -0.00011 -0.00037 -0.00030 -0.00040 0.00002 -0.00005 -0.00004 0.00003 -0.00002 0.00007 0.00004 0.00001 0.00001 0.00014 -0.00019 -0.00001 -0.00006 -0.00010 -0.00005 0.00002 0.00006 0.00011 0.00001 -0.00007 -0.00015 0.00005 0.00008 0.00007 0.00003 -0.00022 0.00004 0.00006 0.00006 0.00004 0.00018 -0.00003 -0.00010 -0.00009 0.00000 0.00002 -0.00003 0.00002 0.00003 0.00003 -0.00006 0.00002 0.00007 0.00007 -0.00017 0.00008 -0.00013 0.00008 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00001 0.00007 -0.00011 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00006 -0.00008 0.00005 0.00005 0.00007 0.00159 0.00166 0.00160 -0.00052 -0.00063 -0.00088 -0.00091 -0.00086 -0.00537 -0.00541 -0.00548 0.00018 0.00017 0.00017 -0.00104 -0.00106 -0.00106 0.00187 0.00165 0.00166 0.00188 0.00167 0.00167 0.00191 0.00170 0.00170 0.00015 0.00000 0.00020 0.00018 0.00004 0.00024 0.00010 -0.00005 0.00015 0.00032 0.00028 0.00044 0.00033 0.00028 0.00045 0.00035 0.00031 0.00047 0.00030 0.00052 0.00040 0.00032 0.00054 0.00042 0.00026 0.00048 0.00036 0.00100 0.00102 0.00107 0.00115 0.00116 0.00122 0.00111 0.00112 0.00117 -0.00102 -0.00080 -0.00077 -0.00105 -0.00083 -0.00080 -0.00110 -0.00088 -0.00085 -0.00028 -0.00029 -0.00027 -0.00026 -0.00027 -0.00025 -0.00025 -0.00026 -0.00024 -0.00274 -0.00286 -0.00294 -0.00306 -0.00301 -0.00312 0.00004 0.00005 0.00004 0.00004 0.00006 0.00004 0.00008 0.00009 0.00008 0.00001 -0.00005 0.00009 -0.00002 -0.00007 0.00006 0.00000 -0.00005 0.00009 2.81932 2.64228 2.78571 1.86790 2.79180 1.86725 2.36643 2.79242 1.93625 1.93788 2.94659 2.91491 2.92595 2.92334 2.91767 2.08948 2.09132 2.08784 2.08543 2.09354 2.09827 2.09459 2.09346 2.08752 2.08880 2.08895 2.91263 2.91843 2.09028 2.09311 2.87401 2.09070 2.09657 2.91873 2.09895 2.09885 2.91422 2.09997 2.09162 2.09316 2.11543 2.02639 1.90452 1.90932 1.99946 1.98312 1.95119 1.95706 1.94374 1.88304 1.86343 1.91468 1.90145 2.01875 1.87769 1.88435 1.89546 1.90510 1.87777 1.88030 1.89140 1.88972 1.95753 1.93960 1.90340 1.87803 1.93451 1.92139 1.89844 1.92109 1.91007 1.88122 1.92856 1.92974 1.90509 1.89593 1.92238 1.94723 1.91800 1.95950 1.87194 1.89185 1.87169 1.95912 1.90693 1.90926 1.92031 1.91484 1.85017 1.97439 1.94538 1.92267 1.89445 1.87608 1.84508 1.96687 1.91234 1.90912 1.91087 1.90604 1.85524 2.14573 1.92766 2.20975 1.97323 1.90568 1.92609 1.90507 1.89094 1.85927 1.93233 1.88312 1.98844 1.90140 1.89457 1.86115 -3.12831 1.03321 -1.02909 -0.04283 3.08985 2.87202 0.79826 -1.31749 -3.12994 -1.04957 1.08332 2.97072 0.89151 -1.17132 -1.04006 -3.11927 1.10109 -1.05897 3.10242 1.08048 1.02797 -1.09383 -3.11576 3.11388 0.99209 -1.02985 -0.98869 1.09129 -3.05617 -3.12203 -1.04204 1.09368 1.10327 -3.09993 -0.96421 0.91339 3.01014 -1.18048 3.05508 -1.13136 0.96121 -1.16155 0.93520 3.02776 3.12550 1.03025 -1.06623 0.98890 -1.10634 3.08036 -1.04518 -3.14043 1.04628 -1.06766 3.14154 1.06005 1.04458 -1.02940 -3.11089 3.08711 1.01313 -1.06836 3.09007 -1.05251 0.98996 0.95494 3.09554 -1.14517 -1.06330 1.07730 3.11978 3.14123 1.00904 -1.01825 -1.01444 3.13656 1.10927 1.01459 -1.11760 3.13829 2.90954 -0.24137 0.74087 -2.41004 -1.24718 1.88510 -3.13077 -1.00647 1.03155 -0.99775 1.12655 -3.11862 1.02697 -3.13192 -1.09390 -3.14047 -1.07232 0.94789 1.01808 3.08622 -1.17675 -0.99990 1.06824 3.08846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000010 0.008940 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.362233e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 16 16 16 17 17 8 15 9 37 10 38 15 17 41 42 7 8 9 10 11 18 19 20 21 22 23 24 25 26 27 28 13 14 29 30 15 31 32 16 33 34 17 35 36 39 40 1.4918 1.3982 1.474 0.9885 1.4773 0.9881 1.2523 1.4776 1.0246 1.0254 1.5593 1.5425 1.5484 1.547 1.544 1.1057 1.1067 1.1048 1.1036 1.1079 1.1104 1.1084 1.1078 1.1047 1.1053 1.1054 1.5413 1.5444 1.1061 1.1076 1.5209 1.1064 1.1094 1.5445 1.1107 1.1107 1.5422 1.1113 1.1068 1.1077 1.1195 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 9 10 17 17 41 7 7 7 8 8 9 6 6 6 11 11 18 1 1 1 6 6 20 2 2 2 6 6 22 3 3 3 6 6 24 7 7 7 26 26 27 13 13 13 14 14 29 12 12 12 15 15 31 12 12 12 16 16 33 1 1 4 14 14 14 17 17 35 5 5 5 16 16 39 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 37 38 41 42 42 8 9 10 9 10 10 11 18 19 18 19 19 6 20 21 20 21 21 6 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 4 13 13 17 35 36 35 36 36 16 39 40 39 40 40 116.1119 109.1266 109.402 114.5815 113.6417 111.8176 112.1304 111.3709 107.8923 106.7653 109.7044 108.9411 115.663 107.583 107.9646 108.5942 109.1653 107.5893 107.7364 108.3746 108.2756 112.1572 111.1276 109.0506 107.6025 110.8433 110.0959 108.7698 110.0653 109.4351 107.7843 110.5113 110.5638 109.1505 108.6253 110.1419 111.5577 109.8949 112.2767 107.2594 108.3949 107.2383 112.2513 109.258 109.3909 110.0238 109.7159 106.0056 113.12 111.4579 110.171 108.5393 107.4991 105.7108 112.6932 109.5696 109.3871 109.4842 109.206 106.2973 122.9376 110.4535 126.6067 113.0573 109.1864 110.3572 109.1526 108.3429 106.5294 110.716 107.8981 113.9337 108.939 108.5482 106.632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 15 8 8 37 37 37 38 38 38 41 41 41 42 42 42 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 18 18 18 19 19 19 14 14 14 29 29 29 30 30 30 13 13 13 29 29 29 30 30 30 12 12 31 31 32 32 12 12 12 33 33 33 34 34 34 14 14 14 35 35 35 36 36 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 8 8 8 15 15 9 9 9 10 10 10 17 17 17 17 17 17 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 20 21 4 13 6 22 23 6 24 25 16 39 40 16 39 40 11 18 19 11 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59.101 -57.1694 64.543 -178.6863 58.8364 -179.4511 -62.6805 -179.9359 -61.4368 54.3051 58.3327 176.8318 -67.4263 -57.2904 61.2086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.912982 0.000000 3.438968 3.432693 0.000000 2.306677 6.434613 4.934705 0.000000 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85934 0.94516 0.88442 0.99363 1.26478 1.20155 0.12625 0.45891 0.37844 1.13226 0.85955 0.93970 0.90546 0.96886 1.36507 1.13624 0.19762 0.53096 0.41181 1.13226 0.85957 0.93860 0.90479 1.36604 0.97010 1.13571 0.53654 0.19855 0.41576 1.13248 0.85920 0.97531 0.84200 1.31285 1.01207 1.07468 0.43571 0.37134 0.19735 1.15941 0.83098 0.84685 0.78640 0.91750 1.12053 1.02208 0.15384 0.40223 0.28047 1.17436 0.81394 0.72547 0.51122 0.85259 0.87363 0.85395 -0.04602 -0.03322 -0.06002 1.17425 0.81421 0.72147 0.63936 0.94165 0.84744 0.88739 0.17511 0.05342 0.15881 1.17430 0.81411 0.73959 0.65353 0.75544 0.99324 0.87594 0.02958 0.21947 0.11195 1.17432 0.81415 0.73968 0.64361 0.77281 0.97306 0.87188 0.06387 0.23463 0.15030 1.17435 0.81413 0.74232 0.63459 0.97695 0.76449 0.86986 0.23259 0.05907 0.14996 1.17420 0.81433 0.72429 0.68933 0.92715 0.88657 0.91549 0.24422 0.15878 0.21395 1.17425 0.81424 0.72454 0.60378 0.85081 0.93592 0.89113 0.04211 0.22985 0.10853 1.17420 0.81412 0.72588 0.63723 0.86947 0.93657 0.89984 0.08778 0.22634 0.16827 1.17426 0.81422 0.72421 0.60577 0.86697 0.92227 0.88550 0.04789 0.19315 0.13664 1.17457 0.81392 0.80483 0.22175 0.86057 0.72569 0.88253 0.04086 0.16706 0.07284 1.17427 0.81421 0.72673 0.59540 0.86232 0.92851 0.88444 0.05268 0.18586 0.13757 1.17429 0.81426 0.73278 0.60586 0.81795 0.94393 0.88460 0.05600 0.27095 0.13988 0.51535 0.25248 0.51670 0.26768 0.51819 0.25702 0.51390 0.22907 0.52020 0.25020 0.52466 0.27731 0.52209 0.26772 0.52056 0.25241 0.51732 0.25349 0.51460 0.26487 0.51786 0.25834 0.51633 0.26380 0.51663 0.26933 0.51251 0.24797 0.51218 0.24584 0.51930 0.29080 0.51892 0.28606 0.51874 0.29421 0.51537 0.26345 0.49854 0.15058 0.49853 0.15013 0.52165 0.26242 0.52457 0.29148 0.51225 0.22708 0.51112 0.24072 -1.0345 -1.3329 2.6819 3.1685 -93.8585 -100.8339 -107.1439 -12.0401 15.9326 5.6538 6.7536 -0.2218 -6.5318 -12.0401 15.9326 5.6538 -61.2219 29.4531 7.7446 -13.0169 -91.9771 11.7822 -27.7070 10.8213 13.3216 -3.0593 -9811.1255 -747.6114 -578.1121 -853.2812 906.3894 -87.1693 44.9493 -17.6745 4.0596 -1913.1073 -1780.6938 -199.0763 111.6623 -60.7504 -29.5324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886578 0.000000 3.463702 3.552196 0.000000 2.329669 6.503130 4.886814 0.000000 8.764648 13.633495 11.592721 7.795605 0.000000 2.450869 2.439398 2.443665 4.262599 11.206334 0.000000 2.920281 2.855479 3.806747 4.941148 11.216461 1.559267 0.000000 1.491761 3.773503 2.860564 2.751296 10.053360 1.542533 2.573498 0.000000 3.794769 1.474033 2.882906 5.133635 12.512131 1.548375 2.566780 2.480880 0.000000 2.935568 2.951561 1.477271 4.908930 11.368454 1.546980 2.511299 2.526202 2.519052 0.000000 3.606386 3.470191 5.065703 5.137214 11.388266 2.626857 1.543967 3.150825 3.119683 3.937892 0.000000 3.765454 8.637178 6.754216 2.916131 5.055814 6.211617 6.413258 4.999710 7.466947 6.514430 6.689198 0.000000 2.398766 7.269541 5.387240 2.480491 6.393812 4.832660 5.039708 3.784948 6.187115 5.029792 5.534919 1.541292 0.000000 4.954863 9.812756 7.811919 4.438174 3.871099 7.382063 7.441725 6.319157 8.741678 7.504655 7.795757 1.544365 2.561904 0.000000 1.398185 6.152425 4.457230 1.252327 7.610436 3.750321 4.233576 2.452807 4.929367 4.220548 4.649255 2.555275 1.520856 3.925440 0.000000 6.295367 11.170536 9.182220 5.358955 2.484665 8.741827 8.819912 7.569349 10.031157 8.951828 9.032193 2.571215 3.943406 1.544534 5.125831 0.000000 7.527305 12.375515 10.318777 6.822133 1.477567 9.950042 9.933807 8.881787 11.311825 10.037117 10.207570 3.951986 5.136687 2.574807 6.465040 1.542166 0.000000 3.901997 2.488281 4.049917 5.997235 12.146912 2.166925 1.105710 3.505008 2.799741 2.680774 2.166828 7.410749 5.988920 8.359026 5.260202 9.777931 10.826705 0.000000 2.549869 3.860573 4.059931 4.740541 10.374551 2.172679 1.106687 2.808505 3.506818 2.707158 2.174970 5.727869 4.321296 6.607302 3.814084 8.027769 9.051884 1.785194 0.000000 2.117815 4.070898 3.863050 2.687391 10.117386 2.210343 2.873136 1.104847 2.739110 3.507212 2.865909 5.120976 4.123955 6.531465 2.711605 7.653976 9.035377 3.872412 3.233011 0.000000 2.115597 4.123949 2.466489 2.714877 10.219637 2.196469 3.535279 1.103580 2.748244 2.744594 4.184633 5.203850 4.089660 6.555315 2.709155 7.747742 9.088540 4.341652 3.790662 1.798482 0.000000 4.101738 2.135945 2.436165 5.163189 12.692471 2.174571 3.513493 2.736029 1.107870 2.685484 4.165708 7.647586 6.410148 8.951759 5.098732 10.211288 11.515988 3.757070 4.324112 3.123485 2.538765 0.000000 4.055346 2.128496 3.848563 5.055725 12.541530 2.193215 2.877983 2.672349 1.110391 3.489022 2.846450 7.521799 6.376541 8.875118 5.030199 10.071318 11.412989 3.271973 3.864560 2.457455 3.037595 1.810799 0.000000 2.585145 3.934884 2.135044 4.724268 10.543345 2.178706 2.721790 2.784379 3.483061 1.108420 4.191566 5.850479 4.323262 6.686395 3.816319 8.178945 9.170746 3.001752 2.445681 3.809076 3.106051 3.712398 4.337295 0.000000 3.942820 2.569071 2.135254 5.984630 12.320362 2.171435 2.731768 3.480663 2.735391 1.107831 4.178198 7.527841 6.017685 8.452686 5.275145 9.928945 10.959106 2.429593 3.059020 4.348398 3.749678 2.996557 3.779147 1.817020 0.000000 4.361651 3.021897 5.282711 5.700381 12.328773 2.921009 2.203975 3.561317 2.823437 4.302416 1.104668 7.560014 6.434579 8.749963 5.391256 9.951626 11.181383 2.524148 3.105441 3.157495 4.452006 3.886940 2.310867 4.796090 4.418295 0.000000 4.345032 4.211664 5.953322 5.934215 11.571399 3.565570 2.183378 4.143782 4.117658 4.694511 1.105347 7.120197 6.007483 8.084093 5.342055 9.308293 10.385820 2.494635 2.497012 3.882935 5.211020 5.192295 3.880590 4.805835 4.802615 1.779507 0.000000 3.206272 4.229346 5.297608 4.342098 10.580840 2.928153 2.213555 2.869405 3.523128 4.330346 1.105440 5.911782 4.917183 7.091986 3.983611 8.231729 9.469751 3.106405 2.554075 2.305131 3.908414 4.434484 3.080201 4.483058 4.808558 1.792481 1.779887 0.000000 4.104124 8.892112 6.761326 2.732505 5.185529 6.492327 6.929983 5.154631 7.627941 6.759880 7.239703 1.106139 2.173417 2.185972 2.761951 2.809117 4.252354 7.943059 6.355832 5.279901 5.131847 7.658243 7.678868 6.188385 7.826953 8.017446 7.795172 6.438735 0.000000 4.008504 8.726140 7.243708 2.963021 5.176584 6.364264 6.433598 5.114587 7.539458 6.908188 6.449130 1.107622 2.176237 2.183125 2.811735 2.805199 4.241542 7.477428 5.813275 5.001287 5.438468 7.811437 7.437301 6.333835 7.904112 7.292086 6.825638 5.559870 1.768054 0.000000 2.523771 7.147693 5.655126 3.246140 6.622003 4.773710 4.638908 3.981663 6.218018 5.010710 5.090906 2.201653 1.106378 2.836926 2.146413 4.274699 5.301560 5.535221 3.773055 4.290439 4.535071 6.613103 6.406293 4.221679 5.882777 6.090299 5.384174 4.548546 3.104682 2.547120 0.000000 2.726933 7.402661 5.074259 3.092039 6.581239 4.996796 5.348158 4.093877 6.383677 4.850438 6.104383 2.187633 1.109447 2.790929 2.135086 4.236122 5.256924 6.188453 4.597459 4.672457 4.227305 6.493027 6.745649 4.036805 5.820333 6.990778 6.604632 5.633029 2.552145 3.098896 1.766267 0.000000 5.040976 9.759226 8.025810 4.929234 4.167149 7.375782 7.207549 6.470124 8.799860 7.519053 7.521103 2.183550 2.791180 1.110721 4.226742 2.182595 2.800749 8.071131 6.288818 6.671651 6.872207 9.133859 8.934863 6.643083 8.384938 8.536978 7.664182 6.875333 3.101358 2.543777 2.611637 3.104704 0.000000 5.122289 9.914312 7.596695 4.794613 4.170164 7.492480 7.661736 6.506202 8.881139 7.388573 8.217077 2.181153 2.792230 1.110672 4.196467 2.178954 2.809434 8.512614 6.801897 6.887354 6.634810 9.007285 9.142225 6.510495 8.318519 9.171898 8.548018 7.610965 2.541821 3.098186 3.164668 2.561066 1.777545 0.000000 6.441502 11.237976 9.547002 5.380640 2.718605 8.849249 8.833169 7.643329 10.083321 9.241388 8.853667 2.794626 4.229433 2.179140 5.255296 1.111266 2.176627 9.827428 8.087647 7.571395 7.904861 10.332660 10.005947 8.530748 10.216532 9.747307 9.082973 7.979981 3.124367 2.570255 4.460317 4.769444 2.540202 3.095046 0.000000 6.533018 11.400836 9.215559 5.293535 2.695906 8.974404 9.232200 7.704526 10.184335 9.160030 9.478269 2.822401 4.255000 2.190914 5.261869 1.106844 2.162808 10.216298 8.514680 7.794682 7.731415 10.251931 10.223189 8.449592 10.185209 10.335956 9.863714 8.649637 2.607444 3.150801 4.824541 4.455436 3.104218 2.538635 1.777612 0.000000 5.715007 0.988456 4.036245 7.156454 14.473045 3.292951 3.826007 4.489296 2.025987 3.722468 4.294877 9.445284 8.109796 10.666007 6.921881 11.998602 13.236622 3.446902 4.844446 4.718642 4.678545 2.324000 2.493940 4.769274 3.299553 3.674171 5.032615 5.011748 9.629969 9.527911 8.052736 8.228998 10.660580 10.757867 12.062198 12.177252 0.000000 4.129770 4.235130 0.988105 5.561020 11.826677 3.312582 4.530050 3.758815 3.782159 2.031869 5.892769 7.165252 5.795662 8.090554 5.057598 9.480843 10.525882 4.648043 4.658521 4.800381 3.338548 3.307362 4.793478 2.405602 2.421714 6.152442 6.709977 6.170719 7.153651 7.768748 6.070737 5.305060 8.313122 7.744426 9.944206 9.497906 4.665378 0.000000 7.665350 12.486838 10.183021 7.071313 2.101455 10.061625 10.133748 9.039765 11.446684 9.982151 10.564632 4.256000 5.280303 2.824277 6.653524 2.171188 1.107672 10.982214 9.231334 9.317354 9.165939 11.582986 11.646540 9.077156 10.890013 11.544627 10.785467 9.892875 4.449433 4.789224 5.516293 5.165280 3.158302 2.604249 3.087384 2.490723 13.339950 10.289183 0.000000 7.539292 12.285756 10.430443 7.119046 2.185976 9.898477 9.713254 8.947163 11.312080 9.995677 9.959623 4.210223 5.210888 2.766215 6.612539 2.174822 1.119475 10.557483 8.774048 9.099904 9.277308 11.613079 11.418964 9.085076 10.853283 10.976861 10.023522 9.272772 4.760460 4.415722 5.138171 5.380159 2.526558 3.086909 2.548251 3.082906 13.185395 10.644365 1.786057 0.000000 9.618857 14.479996 12.373584 8.745315 1.024568 12.051858 12.036196 10.943431 13.391354 12.141618 12.253293 5.961239 7.229270 4.673240 8.506064 3.405362 2.119538 12.933920 11.155522 11.051094 11.109043 13.571358 13.458865 11.274384 13.068688 13.217627 12.401137 11.478827 6.105748 6.140338 7.412375 7.331470 4.880520 4.829150 3.708347 3.609685 15.332721 12.554975 2.404432 2.594912 0.000000 8.913975 13.738873 11.910932 7.855599 1.025434 11.337244 11.281409 10.156349 12.603659 11.632547 11.313531 5.210728 6.609999 4.187875 7.741007 2.741308 2.109482 12.239488 10.472683 10.111200 10.379023 12.833880 12.545819 10.849505 12.588562 12.232236 11.460834 10.455765 5.390030 5.110745 6.786392 6.956755 4.398275 4.713517 2.541021 3.033726 14.575637 12.220956 2.990412 2.559376 1.697702 0.000000 1.1568826 0.1171965 0.1141419 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9433 LenP2D= 29521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -826.354152047058 -826.518481398121 -0.164329351063 -826.690753790179 -0.172272392058 -825.426094191219 1.264659598960 -826.675199942025 -1.249105750806 -826.824555856716 -0.149355914691 -826.825172213798 -0.000616357082 -826.825624112019 -0.000451898220 -826.825664230193 -0.000040118174 -826.825771541901 -0.000107311709 -826.825771158621 0.000000383281 -826.825771873784 -0.000000715163 -826.825771970678 -0.000000096893 -826.825772005691 -0.000000035013 -826.825772007058 -0.000000001367 -826.825772007092 -0.000000000035 -826.825772007099 -0.000000000007 -826.825772007 17 8.237952707949e+02 -4.442511974709e+03 1.537013973295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.07002292e-01 -5.24406496e-01 1.05515066e+00 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 8 8 8 8 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 1 1 1 1 1 -0.004187376 -0.002868534 0.022457371 -0.013791076 -0.002281664 0.029698950 0.002213505 0.015715520 -0.029542317 -0.005049218 -0.001353131 -0.042664959 0.011540812 0.002793142 -0.007780624 0.001624881 0.004673275 0.010694268 0.000221184 0.002650573 0.000036804 -0.030557585 0.003460551 -0.014907875 0.017720986 0.003917785 -0.011239329 -0.002288527 -0.015120585 0.009062281 -0.000202520 -0.002716179 -0.000394304 -0.001008511 -0.000325420 0.000873190 0.005389170 -0.000681033 -0.004783320 -0.000103223 -0.001165279 -0.006187184 0.025172323 0.003279619 0.034053850 0.001731181 0.003119182 0.004801566 -0.008006386 0.000364238 0.001295638 -0.005773594 0.004010771 0.001452400 0.006290886 0.003187419 0.002789967 -0.000678517 -0.005344886 -0.004503774 -0.001700774 0.004647441 -0.003038827 0.010010544 0.008229353 -0.005152531 0.007793005 -0.010805725 -0.006636467 0.008742811 -0.010288056 0.005392610 -0.009482358 -0.009657947 0.003959484 -0.005426272 -0.001355278 -0.004918671 -0.000328281 -0.005420940 0.003637793 0.005613483 -0.002287451 -0.005300778 0.000342778 0.004142573 -0.004444124 0.000499906 -0.004346412 -0.004612245 -0.001892323 -0.002883501 0.007819320 -0.002525065 0.002797236 0.007442807 -0.000830285 -0.006168430 0.006331289 -0.000058811 0.006226197 0.005567416 0.000544813 -0.006609110 -0.005254085 0.002546924 0.004797823 -0.003811734 -0.014729616 0.001801288 -0.004636415 0.000224760 0.015018736 0.003984948 -0.001230940 0.006420604 0.003616042 -0.009560789 -0.009256898 0.011817959 0.011061735 0.005688836 0.004403046 0.000126363 -0.006005700 -0.011379436 0.042664959 0.009650764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.845484300663 -826.845514584416 -0.000030283752 -826.845514532039 0.000000052377 -826.845514799454 -0.000000267416 -826.845514901303 -0.000000101848 -826.845514923994 -0.000000022691 -826.845514924272 -0.000000000278 -826.845514924292 -0.000000000020 -826.845514924279 0.000000000014 -826.845514924 9 8.227691243907e+02 -4.424948712029e+03 1.529085625714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797008 -18.758675 -18.757183 -18.752607 -13.964780 -10.020264 -9.942174 -9.938979 -9.934732 -9.915207 -9.913141 -9.908503 -9.890631 -9.889763 -9.883974 -9.883304 -9.876582 -0.998437 -0.926428 -0.921541 -0.918809 -0.789971 -0.748102 -0.726451 -0.683614 -0.659611 -0.633910 -0.613065 -0.598911 -0.553551 -0.542037 -0.515620 -0.497947 -0.472225 -0.458659 -0.451210 -0.440864 -0.433543 -0.430991 -0.419570 -0.410350 -0.402308 -0.394325 -0.389826 -0.384368 -0.363767 -0.355125 -0.353200 -0.347393 -0.342324 -0.324596 -0.319840 -0.318358 -0.311082 -0.296509 -0.292765 -0.289295 -0.287495 -0.281970 -0.278654 -0.276787 -0.275144 -0.258210 -0.248160 -0.222141 -0.219659 -0.210618 -0.166930 -0.037589 0.024985 0.040458 0.062137 0.068223 0.085633 0.089725 0.095042 0.105987 0.111205 0.121345 0.121696 0.127146 0.136366 0.140956 0.148388 0.149811 0.151838 0.156169 0.157813 0.159993 0.165064 0.172870 0.176479 0.180511 0.186729 0.189571 0.190777 0.199410 0.201887 0.204525 0.213604 0.218716 0.220834 0.225411 0.227144 0.232896 0.243991 0.246213 0.249922 0.254822 0.265966 0.273524 0.278151 0.292968 0.301944 0.307362 0.319443 0.321149 0.326453 0.335115 0.341986 0.356787 0.361790 0.378033 0.380889 0.389619 0.396058 0.403738 0.410012 0.416559 0.429690 0.434667 0.443188 0.457388 0.460810 0.469807 0.482975 0.491597 0.496310 0.512296 0.513137 0.531078 0.545665 0.560998 0.567438 0.590562 0.608913 0.613713 0.628935 0.656585 0.662524 0.686936 0.713241 0.741128 0.752151 0.781531 0.803035 0.823847 0.847516 0.862783 0.866115 0.883354 0.891644 0.905573 0.930707 0.941520 0.946284 0.951915 0.967977 0.981335 0.987167 0.998625 1.002529 1.006545 1.013689 1.029362 1.049770 1.063941 1.083061 1.088302 1.092750 1.119775 1.134354 1.145709 1.148763 1.153598 1.166827 1.171070 1.184960 1.207586 1.209479 1.215839 1.258527 1.291026 1.324973 1.349310 1.372065 1.406611 1.431517 1.510629 1.650281 1.682247 1.703527 1.788362 22.410706 22.461482 22.521336 22.584021 22.602294 22.604887 22.613899 22.636811 22.673413 22.679372 22.682939 22.691340 31.474203 41.490209 41.497012 41.517683 41.557146 29.115540 29.119070 29.119201 29.117091 22.050146 15.957093 15.957729 15.958907 15.958872 15.957996 15.960252 15.955787 15.958141 15.958227 15.957792 15.957732 15.957396 2.485491 2.520453 2.731897 2.650194 1.764282 1.514193 1.397569 1.488582 1.423226 1.616515 1.530988 1.612154 1.455674 1.553548 1.220931 1.777898 1.472786 1.431496 1.356642 1.272872 1.327064 1.282548 1.179048 1.256188 1.217089 1.517551 1.491952 1.448810 1.213742 1.369067 1.364111 1.207778 1.140705 1.512392 1.415095 1.439331 1.620681 1.754316 1.347319 1.543921 1.440513 1.544805 1.351861 1.590244 1.054728 1.837778 2.217600 2.147319 2.417993 2.225116 1.613537 2.255326 1.586991 1.554084 1.788176 1.165305 1.141792 1.081852 1.247750 1.492453 1.107506 1.233432 1.244325 1.289890 1.572996 1.293744 1.598744 1.185018 1.197617 1.700017 1.591293 1.193572 1.267212 1.313519 1.424731 1.213508 1.210589 1.436987 1.270726 1.433293 1.418489 1.376514 1.563373 1.433575 1.452653 1.376581 1.471441 1.491996 1.417781 1.571215 1.652744 1.469927 1.499044 1.300234 1.741192 1.632523 1.337847 1.106925 1.342899 2.022940 1.730062 1.491173 1.585442 2.037754 1.507241 1.900407 1.885278 1.845129 1.751220 2.249750 1.611654 2.041815 1.918088 2.322653 2.047372 2.419828 1.919751 1.728233 2.015567 2.250412 2.420101 2.713975 2.455066 2.455602 2.117453 2.049212 1.930916 1.985623 1.831531 2.084510 2.178877 2.497899 2.355717 2.204234 2.418483 2.623700 2.441627 2.574034 2.295669 2.780312 2.917374 3.083062 3.077348 2.985257 3.048939 3.015220 2.943112 3.041476 3.189784 3.042792 3.022084 2.695858 2.920318 3.053604 3.014855 3.045672 2.729304 2.676772 2.904398 2.644094 2.574336 2.661871 2.599367 2.705601 2.663209 2.613742 2.584709 2.609794 2.663656 2.732089 2.712530 2.645646 2.770793 2.729377 3.028797 3.029630 3.188869 3.299854 3.073811 2.822634 3.093576 2.859448 4.986120 4.700129 4.814958 5.206374 57.406170 57.404508 57.412730 57.408722 57.400773 57.399119 57.402216 57.396367 57.386575 57.385508 57.371301 57.383816 80.073693 105.852093 105.849401 105.850112 105.840881 8.227691243907D+02 PT5392.900S 2017-07-31T10:52:34.000+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 36 37 38 39 40 41 42 O O O O 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 H H H H H -0.244786 -0.447528 -0.457914 -0.212999 -0.520290 0.334094 -0.413111 -0.367142 -0.438310 -0.418300 -0.748291 -0.375151 -0.539710 -0.370882 0.235362 -0.361985 -0.440513 0.232169 0.215612 0.224796 0.257028 0.229599 0.198038 0.210189 0.227027 0.229191 0.220532 0.223797 0.219876 0.214039 0.239517 0.241984 0.189896 0.195016 0.187052 0.221180 0.350876 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85928 0.94866 0.90470 0.97552 1.25602 1.18575 0.15944 0.46696 0.39341 1.13235 0.85951 0.94234 0.92137 0.96152 1.33189 1.14385 0.21254 0.51902 0.44307 1.13234 0.85953 0.94072 0.92059 1.36063 0.95800 1.12108 0.54175 0.21660 0.43059 1.13254 0.85916 0.97681 0.85677 1.31102 1.01227 1.05307 0.44826 0.37964 0.20864 1.15931 0.83121 0.83231 0.76601 0.91181 1.08227 1.08059 0.17021 0.35361 0.38349 1.17436 0.81393 0.72803 0.49465 0.85430 0.87527 0.85358 -0.02894 -0.03384 -0.05714 1.17428 0.81422 0.72036 0.65137 0.94059 0.83812 0.88234 0.15340 0.05058 0.16423 1.17440 0.81406 0.74137 0.67151 0.72733 0.98976 0.86783 0.03901 0.22991 0.10313 1.17440 0.81414 0.73686 0.66493 0.76842 0.96398 0.84949 0.07990 0.24219 0.12953 1.17442 0.81411 0.74065 0.64847 0.97120 0.74594 0.85972 0.23949 0.06494 0.13486 1.17424 0.81436 0.72307 0.70008 0.92158 0.87875 0.90628 0.24771 0.16322 0.21429 1.17428 0.81426 0.72386 0.61635 0.84186 0.92949 0.88913 0.04508 0.22219 0.11496 1.17424 0.81415 0.72461 0.65455 0.86249 0.93041 0.89331 0.08501 0.22193 0.16447 1.17430 0.81425 0.72270 0.62078 0.86123 0.91312 0.87961 0.04936 0.17729 0.14215 1.17467 0.81392 0.80652 0.25320 0.84507 0.71142 0.86790 0.03668 0.17263 0.06035 1.17431 0.81422 0.72602 0.60516 0.85563 0.91803 0.88094 0.04516 0.20019 0.13951 1.17436 0.81430 0.73104 0.61539 0.80460 0.93131 0.87722 0.05482 0.24217 0.14530 0.51133 0.26151 0.51261 0.27561 0.51349 0.26156 0.50932 0.22740 0.51178 0.25040 0.51625 0.28946 0.51399 0.27346 0.51263 0.26308 0.51222 0.25294 0.51079 0.27253 0.51296 0.26635 0.51146 0.26390 0.51262 0.28000 0.50794 0.25073 0.50625 0.25463 0.51364 0.30141 0.51332 0.30104 0.51325 0.30430 0.51162 0.26671 0.48980 0.16142 0.48947 0.16049 0.51647 0.27798 0.51458 0.30927 0.50373 0.22432 0.50302 0.23788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 H H H H H -0.282126 -0.467458 -0.481832 -0.238184 -0.570824 0.325806 -0.389497 -0.358319 -0.423832 -0.393789 -0.743562 -0.371475 -0.525159 -0.354779 0.257643 -0.359161 -0.390513 0.227162 0.211780 0.224947 0.263276 0.237818 0.194283 0.212546 0.224298 0.234837 0.216677 0.220692 0.224638 0.207383 0.241330 0.239115 0.184959 0.185631 0.182446 0.221673 0.348787 0.350040 0.205550 0.176150 0.271945 0.259101 0.00000 -3.14503635e-01 -6.09591106e-02 1.11557626e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7994 -0.1549 2.8355 2.9501 -87.7014 -99.6957 -109.2379 -12.2766 13.9949 6.4863 11.1769 -0.8174 -10.3596 -12.2766 13.9949 6.4863 -36.6369 34.0470 8.0769 -6.4802 -32.6552 21.4430 -22.7983 6.7794 10.8071 -5.1433 -9245.8820 -748.0193 -584.8570 -656.1930 763.8285 -69.4553 51.1487 -34.5833 15.2494 -1863.7291 -1869.8041 -210.5869 129.1616 -67.0222 -10.0466 0 -826.8455149 4.046E-9 2.217E-5 8.3097862,-0.6076944,-7.7020918,-9.1273747,10.4048376,4.822409 C01 [X(C12H25N1O4)] -0.3145036 -0.0609591 1.1155763 @ 0.000086460 0.000004022 0.000032273 -0.000013973 -0.000005122 -0.000006811 0.000049213 0.000018570 0.000014876 0.000006534 0.000001656 0.000092365 -0.000029715 0.000026360 0.000012158 -0.000016106 0.000028139 -0.000017259 -0.000008943 0.000004052 -0.000023371 -0.000065816 -0.000011210 -0.000023000 0.000034277 0.000001389 0.000023846 -0.000018136 -0.000032310 0.000001459 0.000003782 0.000001999 -0.000010011 -0.000003459 0.000000535 -0.000015795 0.000005363 -0.000010253 0.000062742 -0.000000175 0.000006516 0.000025987 -0.000070630 0.000008025 -0.000113092 0.000015278 -0.000012367 0.000000040 0.000023116 -0.000008761 -0.000023482 0.000003718 -0.000004707 0.000009689 0.000000730 -0.000008207 0.000003235 0.000006342 0.000006300 -0.000001640 -0.000000480 0.000006769 0.000008544 -0.000004582 0.000003293 -0.000007495 -0.000009276 0.000008066 -0.000000152 0.000008984 -0.000002636 0.000004211 0.000014615 0.000004800 0.000019701 0.000003055 -0.000003692 -0.000006505 -0.000004666 -0.000003227 -0.000008143 -0.000000107 0.000004519 -0.000002590 0.000003812 0.000002439 0.000002817 0.000002465 0.000002210 -0.000003988 0.000005747 0.000000145 -0.000014263 0.000005657 0.000002607 -0.000016194 0.000000879 -0.000002379 -0.000009321 0.000000934 -0.000008366 -0.000004809 -0.000003436 0.000003016 -0.000005104 -0.000006219 0.000004749 -0.000002686 0.000008846 0.000003533 0.000011898 -0.000037048 -0.000009005 0.000006128 -0.000007989 -0.000004537 -0.000003722 -0.000001185 -0.000002712 0.000001660 0.000010851 -0.000021406 0.000002618 0.000001281 -0.000002814 -0.000016814 222.1326999999999 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000106548 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13587.inp" -scrdir="/scratch/" chk=000106548-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 000106548 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 16 16 16 16 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000033 0.055056 0.014867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.287273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.2484675309 220 508 220 68 68 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886578 0.000000 3.463702 3.552196 0.000000 2.329669 6.503130 4.886813 0.000000 8.764648 13.633495 11.592721 7.795605 0.000000 2.450870 2.439398 2.443665 4.262599 11.206335 0.000000 2.920281 2.855479 3.806747 4.941148 11.216461 1.559267 0.000000 1.491762 3.773502 2.860564 2.751296 10.053360 1.542532 2.573498 0.000000 3.794769 1.474034 2.882906 5.133634 12.512131 1.548375 2.566781 2.480879 0.000000 2.935568 2.951561 1.477271 4.908929 11.368454 1.546980 2.511299 2.526202 2.519052 0.000000 3.606386 3.470190 5.065703 5.137214 11.388266 2.626857 1.543967 3.150825 3.119683 3.937892 0.000000 3.765453 8.637177 6.754215 2.916130 5.055815 6.211616 6.413257 4.999710 7.466946 6.514430 6.689197 0.000000 2.398766 7.269540 5.387240 2.480491 6.393813 4.832660 5.039708 3.784949 6.187115 5.029792 5.534919 1.541292 0.000000 4.954862 9.812756 7.811919 4.438174 3.871099 7.382063 7.441725 6.319158 8.741678 7.504656 7.795757 1.544366 2.561904 0.000000 1.398185 6.152425 4.457230 1.252327 7.610436 3.750321 4.233576 2.452808 4.929367 4.220548 4.649255 2.555275 1.520856 3.925440 0.000000 6.295366 11.170535 9.182220 5.358954 2.484666 8.741827 8.819911 7.569349 10.031157 8.951828 9.032193 2.571216 3.943406 1.544534 5.125830 0.000000 7.527305 12.375515 10.318778 6.822133 1.477567 9.950042 9.933807 8.881788 11.311825 10.037117 10.207570 3.951987 5.136688 2.574807 6.465040 1.542166 0.000000 3.901997 2.488280 4.049917 5.997235 12.146912 2.166925 1.105710 3.505008 2.799741 2.680774 2.166828 7.410749 5.988920 8.359027 5.260202 9.777931 10.826706 0.000000 2.549870 3.860573 4.059931 4.740541 10.374551 2.172680 1.106686 2.808506 3.506819 2.707158 2.174970 5.727869 4.321296 6.607302 3.814084 8.027769 9.051885 1.785195 0.000000 2.117815 4.070898 3.863050 2.687391 10.117387 2.210343 2.873137 1.104847 2.739109 3.507212 2.865909 5.120975 4.123955 6.531465 2.711605 7.653977 9.035377 3.872412 3.233011 0.000000 2.115597 4.123949 2.466489 2.714878 10.219638 2.196469 3.535279 1.103580 2.748243 2.744594 4.184633 5.203850 4.089660 6.555316 2.709156 7.747742 9.088541 4.341652 3.790663 1.798482 0.000000 4.101738 2.135945 2.436165 5.163189 12.692471 2.174571 3.513494 2.736029 1.107870 2.685483 4.165709 7.647586 6.410148 8.951759 5.098733 10.211288 11.515988 3.757069 4.324112 3.123485 2.538764 0.000000 4.055347 2.128496 3.848564 5.055725 12.541531 2.193215 2.877984 2.672349 1.110392 3.489023 2.846450 7.521799 6.376541 8.875118 5.030200 10.071319 11.412990 3.271973 3.864561 2.457455 3.037595 1.810800 0.000000 2.585145 3.934884 2.135044 4.724268 10.543346 2.178706 2.721790 2.784379 3.483060 1.108420 4.191566 5.850479 4.323263 6.686396 3.816320 8.178945 9.170747 3.001751 2.445681 3.809076 3.106051 3.712397 4.337294 0.000000 3.942821 2.569071 2.135254 5.984631 12.320363 2.171436 2.731768 3.480663 2.735391 1.107832 4.178199 7.527840 6.017686 8.452687 5.275145 9.928945 10.959107 2.429593 3.059021 4.348399 3.749678 2.996556 3.779148 1.817019 0.000000 4.361651 3.021897 5.282711 5.700381 12.328773 2.921008 2.203976 3.561317 2.823437 4.302416 1.104668 7.560014 6.434579 8.749963 5.391256 9.951626 11.181383 2.524147 3.105441 3.157495 4.452006 3.886940 2.310866 4.796090 4.418295 0.000000 4.345032 4.211663 5.953321 5.934215 11.571399 3.565570 2.183377 4.143781 4.117657 4.694510 1.105346 7.120196 6.007483 8.084093 5.342055 9.308293 10.385821 2.494634 2.497011 3.882935 5.211020 5.192295 3.880589 4.805834 4.802614 1.779506 0.000000 3.206272 4.229345 5.297607 4.342098 10.580841 2.928152 2.213555 2.869405 3.523127 4.330346 1.105439 5.911782 4.917183 7.091986 3.983611 8.231729 9.469752 3.106404 2.554075 2.305131 3.908414 4.434484 3.080200 4.483058 4.808558 1.792481 1.779887 0.000000 4.104124 8.892111 6.761325 2.732505 5.185529 6.492326 6.929982 5.154631 7.627941 6.759880 7.239703 1.106140 2.173417 2.185972 2.761951 2.809117 4.252354 7.943059 6.355832 5.279901 5.131847 7.658243 7.678868 6.188385 7.826953 8.017446 7.795172 6.438735 0.000000 4.008504 8.726140 7.243708 2.963020 5.176585 6.364264 6.433598 5.114587 7.539458 6.908188 6.449131 1.107622 2.176238 2.183125 2.811735 2.805199 4.241543 7.477428 5.813275 5.001287 5.438469 7.811437 7.437302 6.333835 7.904112 7.292086 6.825638 5.559870 1.768054 0.000000 2.523770 7.147693 5.655126 3.246139 6.622003 4.773710 4.638907 3.981663 6.218017 5.010710 5.090906 2.201653 1.106379 2.836926 2.146412 4.274700 5.301561 5.535221 3.773055 4.290439 4.535071 6.613103 6.406292 4.221680 5.882777 6.090299 5.384174 4.548546 3.104682 2.547120 0.000000 2.726932 7.402660 5.074259 3.092038 6.581239 4.996795 5.348157 4.093877 6.383676 4.850437 6.104382 2.187632 1.109446 2.790929 2.135085 4.236122 5.256925 6.188452 4.597458 4.672457 4.227305 6.493026 6.745648 4.036806 5.820333 6.990777 6.604631 5.633029 2.552144 3.098896 1.766266 0.000000 5.040975 9.759226 8.025809 4.929233 4.167149 7.375782 7.207548 6.470124 8.799860 7.519052 7.521103 2.183549 2.791180 1.110721 4.226741 2.182594 2.800750 8.071131 6.288818 6.671651 6.872207 9.133858 8.934863 6.643083 8.384938 8.536978 7.664182 6.875333 3.101358 2.543777 2.611637 3.104704 0.000000 5.122288 9.914311 7.596695 4.794612 4.170165 7.492480 7.661735 6.506202 8.881138 7.388573 8.217076 2.181153 2.792230 1.110672 4.196466 2.178954 2.809434 8.512614 6.801896 6.887354 6.634810 9.007285 9.142225 6.510495 8.318519 9.171897 8.548018 7.610964 2.541820 3.098186 3.164668 2.561066 1.777545 0.000000 6.441501 11.237976 9.547001 5.380639 2.718606 8.849249 8.833168 7.643329 10.083320 9.241388 8.853667 2.794626 4.229433 2.179140 5.255295 1.111266 2.176627 9.827428 8.087647 7.571395 7.904861 10.332660 10.005947 8.530749 10.216532 9.747307 9.082973 7.979981 3.124367 2.570255 4.460317 4.769444 2.540202 3.095046 0.000000 6.533018 11.400836 9.215558 5.293535 2.695906 8.974404 9.232199 7.704526 10.184335 9.160030 9.478269 2.822402 4.255000 2.190914 5.261869 1.106845 2.162808 10.216298 8.514680 7.794682 7.731416 10.251931 10.223189 8.449593 10.185209 10.335956 9.863714 8.649637 2.607444 3.150801 4.824541 4.455436 3.104218 2.538635 1.777612 0.000000 5.715007 0.988457 4.036245 7.156454 14.473045 3.292951 3.826007 4.489295 2.025987 3.722468 4.294878 9.445283 8.109796 10.666007 6.921881 11.998601 13.236622 3.446902 4.844446 4.718642 4.678545 2.324000 2.493940 4.769273 3.299553 3.674170 5.032614 5.011748 9.629969 9.527911 8.052735 8.228997 10.660579 10.757866 12.062198 12.177252 0.000000 4.129769 4.235130 0.988106 5.561019 11.826677 3.312582 4.530050 3.758815 3.782159 2.031869 5.892769 7.165251 5.795661 8.090554 5.057598 9.480842 10.525882 4.648044 4.658521 4.800381 3.338548 3.307361 4.793479 2.405601 2.421714 6.152442 6.709976 6.170718 7.153650 7.768748 6.070736 5.305059 8.313122 7.744425 9.944205 9.497905 4.665378 0.000000 7.665349 12.486837 10.183020 7.071312 2.101455 10.061624 10.133747 9.039765 11.446683 9.982151 10.564632 4.256000 5.280303 2.824277 6.653523 2.171187 1.107672 10.982214 9.231334 9.317354 9.165939 11.582985 11.646540 9.077156 10.890013 11.544626 10.785467 9.892875 4.449433 4.789223 5.516293 5.165279 3.158301 2.604249 3.087384 2.490724 13.339949 10.289182 0.000000 7.539292 12.285757 10.430444 7.119046 2.185976 9.898478 9.713254 8.947164 11.312080 9.995677 9.959623 4.210224 5.210889 2.766215 6.612539 2.174823 1.119475 10.557484 8.774049 9.099905 9.277309 11.613080 11.418965 9.085077 10.853284 10.976861 10.023522 9.272773 4.760461 4.415723 5.138172 5.380160 2.526559 3.086910 2.548251 3.082907 13.185395 10.644365 1.786058 0.000000 9.618857 14.479995 12.373584 8.745314 1.024568 12.051858 12.036196 10.943431 13.391353 12.141618 12.253293 5.961239 7.229270 4.673240 8.506063 3.405362 2.119538 12.933920 11.155522 11.051094 11.109044 13.571358 13.458865 11.274385 13.068688 13.217627 12.401137 11.478827 6.105748 6.140338 7.412376 7.331470 4.880520 4.829151 3.708348 3.609686 15.332721 12.554974 2.404432 2.594912 0.000000 8.913974 13.738873 11.910931 7.855599 1.025434 11.337243 11.281409 10.156349 12.603658 11.632546 11.313531 5.210728 6.609999 4.187874 7.741006 2.741308 2.109481 12.239487 10.472682 10.111200 10.379023 12.833879 12.545819 10.849505 12.588562 12.232235 11.460834 10.455765 5.390030 5.110745 6.786392 6.956754 4.398274 4.713517 2.541021 3.033726 14.575637 12.220955 2.990412 2.559376 1.697702 0.000000 C12H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1326999999999 AuxInfo=1/0/N:11,7,14,12,16,13,17,9,10,8,15,6,5,2,3,4,1/E:(8,9)(14,15)/CRV:11.3,16.1/rA:42OOOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s6;s3s6;s7;;s12;s12;s1s4s13;s14;s5s16;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s2;s3;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1568826 0.1171965 0.1141419 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= 11628 NPrTT= 57723 LenC2= 9433 LenP2D= 29521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.22D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -826.393477163297 -826.545891936116 -0.152414772819 -826.674611032196 -0.128719096080 -825.510191168652 1.164419863544 -826.718881104010 -1.208689935358 -826.839841251342 -0.120960147332 -826.844479135194 -0.004637883852 -826.845279087094 -0.000799951900 -826.845361229886 -0.000082142793 -826.845364725406 -0.000003495519 -826.845521947681 -0.000157222275 -826.845522090953 -0.000000143272 -826.845522114852 -0.000000023900 -826.845522325421 -0.000000210569 -826.845522344718 -0.000000019297 -826.845522345088 -0.000000000370 -826.845522345145 -0.000000000056 -826.845522345133 0.000000000012 -826.845522345 18 8.227690664030e+02 -4.424948566453e+03 1.529085510174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909269. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.44D+02 3.79D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.11D+01 1.85D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 8.95D-02 2.52D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.52D-05 4.90D-04. 54 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.79D-09 4.44D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.10D-13 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 561 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.598 -0.374 131.271 0.317 1.690 133.340 240.668 -2.469 206.376 8.777 -2.295 245.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2375.300S 2017-07-31T11:02:39.000+02:00 -18.79701 -18.75868 -18.75718 -18.75261 -13.96478 -10.02027 -9.94218 -9.93898 -9.93473 -9.91521 -9.91314 -9.90850 -9.89063 -9.88976 -9.88397 -9.88331 -9.87658 -0.99844 -0.92643 -0.92154 -0.91881 -0.78997 -0.74810 -0.72645 -0.68361 -0.65961 -0.63391 -0.61307 -0.59891 -0.55355 -0.54204 -0.51562 -0.49795 -0.47223 -0.45866 -0.45121 -0.44087 -0.43354 -0.43099 -0.41957 -0.41035 -0.40231 -0.39433 -0.38983 -0.38437 -0.36377 -0.35513 -0.35320 -0.34739 -0.34232 -0.32460 -0.31984 -0.31836 -0.31108 -0.29651 -0.29277 -0.28930 -0.28750 -0.28197 -0.27866 -0.27679 -0.27514 -0.25821 -0.24816 -0.22214 -0.21966 -0.21062 -0.16693 -0.03759 0.02498 0.04046 0.06214 0.06822 0.08563 0.08972 0.09504 0.10599 0.11121 0.12135 0.12170 0.12714 0.13636 0.14095 0.14839 0.14981 0.15184 0.15617 0.15781 0.15999 0.16506 0.17287 0.17648 0.18051 0.18673 0.18957 0.19078 0.19941 0.20188 0.20452 0.21360 0.21871 0.22084 0.22541 0.22714 0.23289 0.24399 0.24621 0.24992 0.25482 0.26597 0.27350 0.27815 0.29296 0.30194 0.30736 0.31943 0.32115 0.32645 0.33510 0.34198 0.35678 0.36178 0.37803 0.38089 0.38962 0.39605 0.40374 0.41001 0.41656 0.42969 0.43467 0.44318 0.45739 0.46081 0.46980 0.48297 0.49160 0.49631 0.51230 0.51313 0.53108 0.54566 0.56099 0.56745 0.59057 0.60891 0.61371 0.62893 0.65658 0.66252 0.68693 0.71324 0.74112 0.75214 0.78152 0.80304 0.82385 0.84752 0.86278 0.86611 0.88336 0.89164 0.90557 0.93071 0.94152 0.94628 0.95191 0.96797 0.98133 0.98717 0.99862 1.00253 1.00653 1.01369 1.02936 1.04977 1.06394 1.08306 1.08830 1.09275 1.11977 1.13435 1.14571 1.14876 1.15359 1.16683 1.17107 1.18496 1.20759 1.20948 1.21584 1.25852 1.29103 1.32498 1.34931 1.37206 1.40661 1.43152 1.51063 1.65027 1.68224 1.70353 1.78836 22.41070 22.46148 22.52133 22.58402 22.60229 22.60488 22.61390 22.63681 22.67341 22.67937 22.68294 22.69134 31.47420 41.49021 41.49701 41.51768 41.55715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 H H H H H -0.282111 -0.467425 -0.481815 -0.238158 -0.570821 0.326031 -0.389622 -0.358330 -0.423997 -0.393818 -0.743527 -0.371503 -0.525116 -0.354780 0.257575 -0.359169 -0.390509 0.227166 0.211799 0.224914 0.263294 0.237843 0.194288 0.212542 0.224298 0.234837 0.216677 0.220684 0.224647 0.207388 0.241323 0.239109 0.184962 0.185630 0.182445 0.221677 0.348790 0.350038 0.205547 0.176149 0.271945 0.259102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N C C C C C C C C C C C C -0.282111 -0.118634 -0.131777 -0.238158 -0.039774 0.326031 0.049343 0.129877 0.008134 0.043022 -0.071329 0.060533 -0.044684 0.015812 0.257575 0.044953 -0.008813 0.00000 -3.07245565e-01 9.27642704e-02 -1.11542056e+00 1.92597774e+02 -3.73544539e-01 1.31270968e+02 3.17242131e-01 1.69023866e+00 1.33339638e+02 -6.0493 -0.0009 -0.0006 0.0004 6.2359 9.3437 19.8630 22.2661 31.6697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2856 21.8582 31.5184 40.1609 45.5818 63.6087 77.5110 91.3803 93.8363 113.2210 133.4909 144.7584 150.8681 166.0962 178.0225 191.4148 207.0055 230.6861 237.3000 244.8550 269.0435 286.1332 308.3796 320.3019 322.8710 378.7584 395.0707 462.1732 500.1637 531.4274 552.9457 553.7058 599.9309 677.1400 727.6812 753.5058 761.7068 781.6611 832.2522 860.8932 876.3094 903.8031 929.8234 937.2209 958.2944 963.7205 970.5307 990.2416 1003.5794 1029.9774 1050.4502 1058.3319 1062.5953 1080.0080 1090.8065 1105.5424 1122.0966 1126.9337 1133.8669 1145.4873 1168.7212 1192.3186 1202.6223 1216.1100 1225.9872 1242.6022 1257.2563 1273.5827 1276.4576 1280.9345 1285.3092 1292.3727 1303.5730 1309.5733 1345.9235 1356.8473 1363.6295 1369.9938 1388.9692 1390.0683 1394.4962 1414.5910 1440.0646 1458.6805 1463.5238 1464.9570 1466.6025 1466.9766 1480.3503 1481.9241 1485.7697 1493.6125 1494.2389 1637.6964 1640.0306 2859.9708 2950.1147 2955.8112 2960.2034 2971.8685 2979.1651 2982.0910 2991.6491 2997.4999 2999.3574 3005.2746 3016.1258 3023.4625 3032.2601 3034.2712 3044.4906 3051.0481 3064.0694 3072.2705 3083.2364 3084.8823 3451.8645 3579.7573 3589.6462 3594.3309 3.7588 5.7037 2.9351 3.3334 2.7793 2.9581 2.3997 3.6832 3.6584 2.2136 2.2973 2.1727 3.5922 1.9660 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