Gaussian 09 GINC-KIMIK2020 CBGUSER 000276518 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,9,10,14,15,7,6,5,8,11,12,3,4,1,2/E:(2,3)(6,7)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s8;s2s4s8;s10;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18771.inp" -scrdir="/scratch/" chk=000276518.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 000276518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 12 15 11 12 6 7 9 18 8 19 20 10 21 22 11 12 23 24 25 26 13 27 28 29 30 31 16 32 33 17 34 35 36 37 38 39 40 41 1.3726 1.465 1.3743 1.4647 1.2054 1.2046 1.5437 1.5419 1.5331 1.1233 1.5385 1.1085 1.1115 1.5341 1.1082 1.1078 1.5192 1.5194 1.131 1.0952 1.0959 1.0963 1.5274 1.108 1.1077 1.0959 1.0958 1.0959 1.5137 1.1055 1.1045 1.5137 1.1046 1.1056 1.1009 1.0973 1.0966 1.0974 1.1008 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 9 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 11 11 12 5 5 5 24 24 25 7 7 7 13 13 27 1 1 3 2 2 4 10 10 10 29 29 30 1 1 1 16 16 32 2 2 2 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 9 18 9 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 12 23 12 23 23 24 25 26 25 26 26 13 27 28 27 28 28 3 8 8 4 8 8 29 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 118.1082 118.2081 112.9696 109.4011 107.6268 111.5805 107.3728 107.6553 112.8849 109.8327 109.1251 109.2861 109.2174 106.2776 114.3701 108.7 109.3445 109.3374 109.4049 105.2885 109.0211 111.4523 109.1197 110.5835 108.618 107.9881 112.1142 111.1096 111.3513 107.2385 107.5957 107.1857 111.6398 109.9709 109.8257 109.6227 109.693 105.9279 122.9979 107.5856 129.4095 122.7718 107.8052 129.3993 111.6762 111.1374 111.6805 107.3765 107.3905 107.3438 109.9682 100.6125 108.4057 113.3958 112.7454 110.9452 109.953 108.3845 100.5906 112.7946 113.4097 110.9294 111.1896 111.6733 111.4365 107.252 107.3333 107.7326 111.6537 111.1722 111.4189 107.2476 107.7473 107.3814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 15 15 12 12 12 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 12 12 23 23 6 6 11 11 23 23 7 7 7 27 27 27 28 28 28 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 14 14 14 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 8 16 32 33 4 8 17 34 35 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 11 12 23 11 12 23 11 12 23 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 0.6773 -178.4392 76.5747 -163.5635 -47.0983 2.17 -179.4503 -77.114 46.5966 163.026 60.9044 -61.3276 -177.4596 -174.1497 63.6183 -52.5136 -57.4517 -179.6836 64.1844 59.1854 -178.3276 -63.8799 -64.5688 57.9183 172.366 177.6893 -59.8236 54.624 -59.6289 -179.6134 60.9815 66.1193 -53.8652 -173.2703 -176.3089 63.7065 -55.6985 -170.0767 67.5777 -51.5922 -47.5385 -169.8841 70.946 68.3394 -54.0061 -173.1761 179.1776 -58.9132 57.2799 57.0379 178.9471 -64.8598 -57.7898 64.1194 -179.6875 102.9227 -76.1183 -134.2099 46.7491 -15.8758 165.0832 -171.5175 6.7194 67.041 -114.7221 -51.6764 126.5605 -59.9606 -179.8433 60.3127 177.9296 58.047 -61.7971 62.0136 -57.8691 -177.7131 -68.5769 51.1813 171.7211 179.6645 -60.5774 59.9624 52.5272 172.2853 -67.1749 -51.1289 68.5986 -171.6619 -172.2286 -52.5011 67.2384 60.6016 -179.6708 -59.9313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10260 LenP2D= 32334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.54D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00210 0.00261 0.00300 0.00350 0.00399 0.00418 0.00439 0.00549 0.00585 0.00732 0.00812 0.01992 0.02074 0.03347 0.03400 0.03584 0.03797 0.04029 0.04395 0.04610 0.04654 0.04737 0.04815 0.04957 0.05023 0.05112 0.05214 0.05250 0.05422 0.05480 0.05500 0.05544 0.05556 0.05617 0.05665 0.05684 0.05800 0.05854 0.06581 0.08292 0.08609 0.08958 0.11600 0.11667 0.12166 0.12360 0.12641 0.13757 0.13772 0.15300 0.15907 0.15973 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16013 0.16018 0.16068 0.17302 0.17614 0.17990 0.18623 0.20980 0.21836 0.22053 0.22421 0.23329 0.23573 0.24649 0.24970 0.25090 0.25706 0.26821 0.28406 0.29042 0.29070 0.29353 0.29611 0.30502 0.30673 0.30806 0.30991 0.31260 0.31416 0.31746 0.32482 0.32751 0.32810 0.32836 0.32908 0.33072 0.33084 0.33148 0.33174 0.33247 0.33586 0.33759 0.33970 0.33986 0.34054 0.34075 0.34110 0.34133 0.34147 0.34151 0.34218 0.34884 0.36389 0.37922 0.50121 0.50921 0.87334 1.02276 RFO step: Lambda=-4.60814679D-08. 1 2 0.00087215 0.00000063 0.00000024 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64049 2.83075 2.63313 2.82877 2.36269 2.36170 2.93775 2.94173 2.92606 2.09574 2.93775 2.09148 2.08992 2.92540 2.09745 2.09865 2.89339 2.89450 2.08619 2.09073 2.08980 2.08938 2.91887 2.09385 2.09360 2.09121 2.08927 2.09143 2.89296 2.08164 2.08642 2.89293 2.08610 2.08171 2.08429 2.08592 2.08971 2.08579 2.08429 2.08992 2.03148 2.03688 1.98482 1.90317 1.87338 1.95214 1.87287 1.87223 2.00042 1.90805 1.89809 1.89003 1.88803 1.87535 2.02736 1.88328 1.91570 1.89586 1.89318 1.83926 1.91394 1.95658 1.92293 1.91210 1.86551 1.89042 1.94910 1.93598 1.93416 1.88163 1.87812 1.88217 1.95551 1.91851 1.91699 1.90463 1.90665 1.85898 2.16145 1.91201 2.20891 2.16208 1.91290 2.20820 1.93734 1.94681 1.93693 1.88209 1.87721 1.88064 1.93089 1.80630 1.89177 1.95899 1.94497 1.92519 1.93222 1.89160 1.80646 1.94618 1.95804 1.92356 1.93378 1.93635 1.91481 1.90265 1.88687 1.88812 1.93628 1.93480 1.91359 1.90232 1.88822 1.88737 0.04571 -3.05489 1.48845 -2.69307 -0.64893 0.04726 -3.09111 -1.53571 0.60390 2.64618 1.00085 -1.12440 3.11604 -3.09068 1.06726 -0.97549 -1.06786 3.09008 1.04733 0.97540 3.10787 -1.17959 -1.19000 0.94246 2.93820 3.04441 -1.10631 0.88942 -1.05780 3.12601 1.03590 1.15267 -0.94670 -3.03681 -3.08136 1.10245 -0.98766 -2.92545 1.22983 -0.87677 -0.79040 -2.91831 1.25827 1.23703 -0.89087 -2.99748 3.08681 -1.07549 0.96443 0.96099 3.08187 -1.16139 -1.02973 1.09115 3.13107 1.53691 -1.56229 -2.59199 0.59200 -0.54737 2.63662 -2.97133 0.17359 1.18290 -1.95537 -0.84601 2.29891 -1.04757 3.13627 1.03904 3.10678 1.00744 -1.08980 1.08074 -1.01861 -3.11584 -1.13846 0.97748 3.06268 3.13680 -1.03045 1.05476 0.96753 3.08347 -1.11451 -0.97368 1.14248 -3.05817 -3.08118 -0.96502 1.11751 1.03470 -3.13233 -1.04980 -0.00004 0.00003 -0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 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 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 -0.00009 -0.00004 0.00008 0.00000 -0.00003 0.00005 -0.00004 -0.00008 0.00001 0.00002 0.00001 0.00004 -0.00007 -0.00001 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0.00032 0.00029 0.00031 0.00042 0.00039 0.00041 0.00026 0.00024 0.00026 -0.00004 0.00005 -0.00008 0.00005 -0.00004 -0.00004 0.00002 -0.00011 0.00005 0.00007 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00009 0.00006 -0.00005 -0.00005 -0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00005 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00006 -0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00011 0.00013 0.00000 -0.00010 0.00001 0.00007 0.00010 -0.00008 0.00005 -0.00002 -0.00005 0.00012 -0.00008 -0.00004 -0.00016 0.00017 -0.00004 0.00011 -0.00006 0.00000 0.00015 -0.00004 0.00000 -0.00008 -0.00001 -0.00002 -0.00004 0.00006 -0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00006 0.00008 -0.00002 0.00000 0.00008 -0.00008 -0.00006 0.00001 -0.00004 0.00004 0.00002 0.00004 0.00010 -0.00012 -0.00001 -0.00003 -0.00003 0.00008 -0.00009 -0.00001 -0.00002 -0.00004 0.00002 0.00014 -0.00005 -0.00003 -0.00003 0.00012 0.00008 -0.00009 -0.00001 -0.00008 0.00002 0.00006 -0.00003 0.00005 -0.00023 -0.00008 -0.00071 -0.00076 -0.00073 0.00044 0.00043 -0.00060 -0.00072 -0.00057 0.00089 0.00070 0.00078 0.00090 0.00071 0.00080 0.00076 0.00058 0.00066 -0.00142 -0.00126 -0.00118 -0.00134 -0.00118 -0.00111 -0.00134 -0.00118 -0.00110 0.00063 0.00059 0.00054 0.00060 0.00056 0.00051 0.00070 0.00066 0.00062 -0.00029 -0.00026 -0.00021 -0.00018 -0.00016 -0.00011 -0.00021 -0.00018 -0.00013 0.00083 0.00082 0.00082 0.00063 0.00062 0.00062 0.00061 0.00060 0.00060 0.00000 0.00015 -0.00001 0.00015 -0.00008 0.00008 0.00093 0.00091 0.00082 0.00080 0.00089 0.00087 0.00024 0.00022 0.00020 0.00027 0.00026 0.00023 0.00023 0.00022 0.00019 -0.00056 -0.00046 -0.00061 -0.00046 -0.00036 -0.00051 -0.00052 -0.00042 -0.00057 0.00039 0.00040 0.00042 0.00049 0.00050 0.00052 0.00031 0.00032 0.00035 2.64046 2.83080 2.63305 2.82883 2.36265 2.36166 2.93778 2.94163 2.92612 2.09581 2.93769 2.09148 2.08993 2.92541 2.09744 2.09861 2.89333 2.89441 2.08626 2.09068 2.08975 2.08934 2.91892 2.09386 2.09356 2.09117 2.08922 2.09138 2.89298 2.08164 2.08641 2.89294 2.08607 2.08171 2.08423 2.08589 2.08971 2.08575 2.08425 2.08991 2.03159 2.03702 1.98482 1.90307 1.87339 1.95221 1.87296 1.87215 2.00047 1.90803 1.89804 1.89015 1.88795 1.87531 2.02719 1.88345 1.91566 1.89597 1.89311 1.83927 1.91409 1.95653 1.92293 1.91202 1.86550 1.89040 1.94906 1.93603 1.93410 1.88165 1.87811 1.88221 1.95549 1.91849 1.91698 1.90465 1.90667 1.85899 2.16139 1.91208 2.20889 2.16208 1.91297 2.20813 1.93728 1.94681 1.93689 1.88212 1.87724 1.88068 1.93099 1.80619 1.89176 1.95896 1.94494 1.92528 1.93213 1.89159 1.80643 1.94614 1.95806 1.92371 1.93374 1.93633 1.91477 1.90277 1.88695 1.88803 1.93627 1.93472 1.91360 1.90237 1.88819 1.88743 0.04548 -3.05497 1.48773 -2.69383 -0.64966 0.04770 -3.09069 -1.53631 0.60318 2.64561 1.00173 -1.12369 3.11682 -3.08978 1.06797 -0.97470 -1.06710 3.09066 1.04799 0.97398 3.10661 -1.18077 -1.19134 0.94128 2.93709 3.04306 -1.10749 0.88831 -1.05718 3.12659 1.03643 1.15327 -0.94614 -3.03630 -3.08065 1.10312 -0.98704 -2.92574 1.22957 -0.87699 -0.79058 -2.91847 1.25817 1.23683 -0.89105 -2.99761 3.08764 -1.07467 0.96525 0.96162 3.08250 -1.16077 -1.02912 1.09175 3.13167 1.53691 -1.56214 -2.59199 0.59214 -0.54744 2.63669 -2.97040 0.17450 1.18372 -1.95456 -0.84512 2.29978 -1.04733 3.13650 1.03924 3.10705 1.00769 -1.08957 1.08097 -1.01839 -3.11565 -1.13902 0.97702 3.06208 3.13634 -1.03081 1.05425 0.96701 3.08305 -1.11508 -0.97329 1.14288 -3.05775 -3.08069 -0.96452 1.11803 1.03501 -3.13201 -1.04945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.004026 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.276688e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 14 12 15 11 12 6 7 9 18 8 19 20 10 21 22 11 12 23 24 25 26 13 27 28 29 30 31 16 32 33 17 34 35 36 37 38 39 40 41 1.3973 1.498 1.3934 1.4969 1.2503 1.2498 1.5546 1.5567 1.5484 1.109 1.5546 1.1068 1.1059 1.5481 1.1099 1.1106 1.5311 1.5317 1.104 1.1064 1.1059 1.1057 1.5446 1.108 1.1079 1.1066 1.1056 1.1067 1.5309 1.1016 1.1041 1.5309 1.1039 1.1016 1.103 1.1038 1.1058 1.1038 1.103 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 6 7 7 9 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 11 11 12 5 5 5 24 24 25 7 7 7 13 13 27 1 1 3 2 2 4 10 10 10 29 29 30 1 1 1 16 16 32 2 2 2 17 17 34 14 14 14 36 36 37 15 15 15 39 39 40 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 9 18 9 18 18 8 19 20 19 20 20 10 21 22 21 22 22 11 12 23 12 23 23 24 25 26 25 26 26 13 27 28 27 28 28 3 8 8 4 8 8 29 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.3954 116.7047 113.722 109.0435 107.3368 111.8496 107.3073 107.2712 114.6155 109.3232 108.7524 108.2909 108.176 107.4496 116.1589 107.9039 109.7615 108.6247 108.471 105.382 109.6607 112.1037 110.1757 109.5553 106.886 108.3131 111.675 110.9233 110.8192 107.8092 107.6086 107.8403 112.0427 109.9226 109.8352 109.1272 109.2428 106.5117 123.8418 109.55 126.5613 123.8779 109.601 126.5208 111.0013 111.5438 110.978 107.8356 107.5565 107.7529 110.6319 103.4934 108.3902 112.2421 111.4387 110.3055 110.708 108.3808 103.5024 111.5077 112.1872 110.2121 110.7977 110.9448 109.7103 109.0138 108.1095 108.1813 110.9405 110.8561 109.6406 108.9947 108.1868 108.1386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 15 15 12 12 12 7 7 7 9 9 9 18 18 18 6 6 6 9 9 9 18 18 18 6 6 6 7 7 7 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 12 12 23 23 6 6 11 11 23 23 7 7 7 27 27 27 28 28 28 1 1 1 32 32 32 33 33 33 2 2 2 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 14 14 14 12 12 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 8 16 32 33 4 8 17 34 35 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 24 25 26 24 25 26 24 25 26 11 12 23 11 12 23 11 12 23 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 2.6189 -175.0323 85.2816 -154.3014 -37.1811 2.7078 -177.1078 -87.9897 34.6008 151.6149 57.3443 -64.4233 178.5358 -177.083 61.1494 -55.8915 -61.184 177.0484 60.0075 55.8863 178.0676 -67.5854 -68.1821 53.9992 168.3462 174.4316 -63.3871 50.9599 -60.6077 179.107 59.3524 66.0433 -54.2421 -173.9966 -176.5487 63.1659 -56.5886 -167.6158 70.4641 -50.2354 -45.2866 -167.2067 72.0938 70.8768 -51.0433 -171.7428 176.8612 -61.6213 55.2576 55.0607 176.5782 -66.5429 -58.9991 62.5184 179.3973 88.0583 -89.5128 -148.5099 33.919 -31.3617 151.0671 -170.2447 9.9458 67.7751 -112.0344 -48.4729 131.7176 -60.0213 179.6952 59.5324 178.0053 57.7218 -62.441 61.9217 -58.3619 -178.5246 -65.229 56.0053 175.4787 179.7253 -59.0403 60.4331 55.4357 176.67 -63.8566 -55.7875 65.4593 -175.2204 -176.5385 -55.2917 64.0287 59.2837 -179.4694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.842425 1.808986 0.000000 2.796667 5.936007 2.890525 6.006929 5.787233 4.313228 6.408400 4.278725 6.256494 6.013809 3.039183 5.364717 7.191723 2.181561 7.169593 1.102961 8.392353 6.461143 3.685135 4.288201 7.462377 6.576624 4.822913 5.871366 7.340084 6.245971 5.046065 6.111848 8.138511 7.230271 7.368841 3.111018 2.515460 7.135033 7.356725 0.000000 2.725921 6.505007 4.037701 6.775028 5.760904 4.527941 5.992186 4.594490 6.195497 5.193460 3.624394 5.976675 6.147119 2.184070 7.904505 1.103823 8.947936 6.635683 3.615293 4.873849 7.015114 6.221182 4.774604 5.598589 7.184093 6.465679 4.173558 5.244939 7.140182 5.957385 6.393671 2.551050 3.107816 8.075086 8.110212 1.796731 0.000000 3.445556 7.006631 4.161149 7.503563 7.163035 5.762962 7.499138 5.530760 7.696626 6.837620 4.199822 6.689092 7.753406 2.169877 8.264604 1.105826 9.496782 7.906851 5.029837 5.931455 8.568067 7.582558 5.810757 7.198458 8.736603 7.828625 5.775466 6.983394 8.785776 7.575695 7.857542 2.542036 2.553656 8.377691 8.271012 1.788187 1.789697 0.000000 6.275577 2.724979 6.002769 4.044911 5.827337 5.848251 5.733005 4.701836 7.277480 6.834932 5.565815 3.655293 7.211675 7.463130 2.183950 8.660665 1.103754 5.180069 6.721037 6.241739 6.119392 4.758403 4.427344 8.032672 7.568524 7.566074 6.751963 7.786042 7.572100 8.127816 6.490110 7.752416 7.312255 3.108110 2.551636 8.596367 8.954625 9.553010 0.000000 6.457043 2.800119 5.816471 2.907586 5.014447 5.191068 5.298168 4.397226 6.286315 6.641756 5.481195 3.082886 7.290140 7.735673 2.182286 8.699005 1.102961 4.134677 6.219797 5.355342 5.580113 4.560479 4.446431 7.187178 6.526591 6.393032 6.686988 7.425173 7.538482 8.292181 6.800349 8.230612 7.622994 2.516449 3.111084 8.431915 8.955908 9.667780 1.796462 0.000000 7.327543 3.444779 6.493735 4.174943 6.682784 6.637777 6.928160 5.598268 7.997322 8.166001 6.365193 4.223007 8.727773 8.425386 2.169053 9.534050 1.105937 5.859917 7.620696 6.750134 7.275263 6.091474 5.636436 8.860563 8.295861 8.056157 8.084604 9.017721 9.048711 9.677876 8.106011 8.871822 8.110498 2.554707 2.538424 9.295911 9.945793 10.399858 1.789793 1.788606 0.000000 0.3765684 0.3329336 0.2246622 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= 217 217 217 217 217 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10207 LenP2D= 32071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.75D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 216 216 216 216 216 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.147548815093 -809.312351239306 -0.164802424212 -809.428455943617 -0.116104704311 -808.590292819890 0.838163123727 -809.564253589870 -0.973960769980 -809.625194929301 -0.060941339431 -809.641539645005 -0.016344715705 -809.641893117574 -0.000353472569 -809.641904689230 -0.000011571656 -809.641891106193 0.000013583037 -809.641891184608 -0.000000078415 -809.641891467582 -0.000000282974 -809.641891641339 -0.000000173757 -809.641891674079 -0.000000032740 -809.641891675328 -0.000000001249 -809.641891675391 -0.000000000064 -809.641891675423 -0.000000000031 -809.641891675463 -0.000000000040 -809.641891675 18 8.064912962947e+02 -4.538608724440e+03 1.598442977501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48400552e-01 -3.00037425e-01 -9.62398224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001261331 -0.015735559 -0.013650309 0.013577140 0.002131719 -0.015160501 0.003236317 0.054715951 0.044285462 -0.038035872 -0.004694590 0.059656789 -0.011293965 0.003651465 0.002828038 0.001343543 0.000287468 0.008528110 -0.002952921 0.000456137 -0.000379016 0.000692356 -0.012630808 -0.003356052 -0.002410862 -0.001335882 0.002665040 0.002591935 0.000711861 0.001900974 -0.013297732 -0.045111397 -0.036958805 0.034091550 0.000432818 -0.045010226 0.004337794 -0.002300061 -0.001853299 0.001274407 0.000591559 -0.009890272 0.001947312 0.009362563 -0.004766727 0.006764225 0.002046179 0.008925836 -0.008900523 -0.006673153 0.002329800 0.008501271 -0.002301064 0.000632407 -0.001117375 0.000020832 -0.000418122 -0.000772947 -0.000927348 -0.003031967 0.000000143 -0.000998106 0.000511752 0.000165721 -0.000854891 -0.002345432 0.001571138 0.012698755 0.012800535 0.006898971 -0.001056936 0.000245598 -0.004013110 -0.005681389 -0.000073374 -0.000833041 0.004035726 0.004556157 -0.000144101 -0.000390565 -0.001357279 -0.000317899 -0.000555616 -0.000600342 -0.004518329 -0.005068525 0.001425358 0.006172802 -0.002606174 -0.001777087 -0.002400886 0.004229193 -0.005002133 0.004712376 0.005782591 0.001630167 0.002615369 0.001147854 -0.000320948 -0.002803146 0.000868791 -0.000784130 -0.007078293 0.001794787 0.002763515 -0.001384135 0.001722158 0.000596866 0.000458168 -0.004935741 -0.002577770 0.004316514 0.003083445 -0.002861278 0.002252552 -0.000532088 -0.005016204 0.000293727 0.000485881 0.002165187 -0.004278860 0.004132156 -0.001256317 0.059656789 0.012601788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.656574005456 -809.656595323810 -0.000021318353 -809.656595271503 0.000000052306 -809.656595392552 -0.000000121049 -809.656595431110 -0.000000038558 -809.656595437372 -0.000000006261 -809.656595437687 -0.000000000316 -809.656595437672 0.000000000015 -809.656595437683 -0.000000000011 -809.656595438 9 8.056383379261e+02 -4.499573619112e+03 1.579525563021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 -18.807285 -18.804563 -18.762750 -18.762429 -10.032771 -10.030266 -9.958253 -9.955372 -9.932248 -9.898940 -9.898038 -9.896604 -9.894403 -9.886537 -9.886314 -9.878973 -9.877503 -1.010821 -1.004739 -0.932321 -0.931067 -0.754350 -0.721039 -0.702381 -0.691493 -0.673303 -0.607738 -0.604108 -0.600965 -0.568123 -0.537138 -0.514437 -0.491424 -0.482072 -0.463694 -0.454705 -0.427672 -0.418709 -0.409287 -0.406885 -0.404114 -0.400878 -0.387932 -0.383025 -0.377304 -0.361272 -0.357285 -0.353691 -0.348743 -0.342950 -0.335781 -0.334840 -0.327009 -0.322796 -0.315890 -0.311738 -0.305214 -0.297440 -0.292802 -0.289175 -0.271793 -0.269631 -0.265238 -0.257367 -0.254038 -0.230709 -0.227992 -0.053611 -0.043923 0.046340 0.055986 0.078650 0.084040 0.088008 0.092087 0.098912 0.102414 0.107895 0.116250 0.122815 0.133015 0.140140 0.142439 0.145378 0.154079 0.155950 0.159314 0.160704 0.164909 0.168097 0.170000 0.171737 0.174071 0.183486 0.189748 0.192632 0.194587 0.196831 0.201462 0.204507 0.210369 0.215316 0.223947 0.232021 0.234960 0.243697 0.253461 0.255505 0.257927 0.263885 0.268947 0.275363 0.276985 0.282521 0.287400 0.292087 0.292915 0.304989 0.309777 0.313397 0.327694 0.339166 0.349259 0.350145 0.361772 0.365014 0.381544 0.383801 0.399319 0.405563 0.415790 0.436529 0.441387 0.448463 0.454818 0.468470 0.479728 0.482345 0.494084 0.502697 0.522561 0.537043 0.545266 0.551870 0.556175 0.602364 0.634304 0.644202 0.671833 0.690069 0.745857 0.757525 0.765125 0.776779 0.790397 0.825032 0.831380 0.850108 0.873146 0.877515 0.884498 0.894531 0.905765 0.921399 0.934142 0.946056 0.972824 0.987061 1.006999 1.013452 1.036388 1.044101 1.052179 1.063161 1.074723 1.077254 1.082515 1.084706 1.091982 1.095260 1.101170 1.116620 1.124190 1.129713 1.146023 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13242 0.85925 0.95252 0.89932 1.03288 1.19062 1.18604 0.22456 0.40135 0.38713 1.13241 0.85925 0.95120 0.90306 1.10605 1.16453 1.14208 0.31039 0.36916 0.32756 1.13253 0.85914 0.97734 0.85111 1.24474 1.05770 1.07434 0.42690 0.23149 0.36791 1.13253 0.85915 0.97639 0.85555 1.18207 1.09286 1.10221 0.34998 0.39487 0.28106 1.17434 0.81411 0.72147 0.58253 0.90537 0.84745 0.85357 0.12647 0.00617 -0.00866 1.17430 0.81415 0.72275 0.67339 0.91047 0.87310 0.87171 0.17888 0.12693 0.11242 1.17432 0.81421 0.72297 0.64136 0.86983 0.89560 0.88316 0.12652 0.15170 0.11627 1.17423 0.81388 0.72176 0.66721 0.83713 0.88595 0.93935 0.05000 0.06278 0.12992 1.17426 0.81430 0.72368 0.70962 0.91263 0.90587 0.88404 0.22371 0.21907 0.18133 1.17429 0.81430 0.72331 0.61107 0.87594 0.89687 0.88279 0.12759 0.15534 0.12085 1.17466 0.81378 0.80462 0.25781 0.81828 0.86298 0.74428 0.08158 0.08021 0.13459 1.17465 0.81387 0.80190 0.27502 0.87810 0.75364 0.79650 0.08672 0.13382 0.06301 1.17426 0.81435 0.72428 0.69070 0.91630 0.89644 0.88545 0.22951 0.19132 0.17021 1.17445 0.81419 0.75112 0.60477 0.75783 0.88049 0.93472 0.05498 0.14375 0.14118 1.17444 0.81419 0.75119 0.60665 0.72172 0.86243 0.98926 0.04131 0.12324 0.17714 1.17423 0.81440 0.72783 0.67518 0.89339 0.92964 0.89561 0.16663 0.21828 0.17147 1.17423 0.81440 0.72794 0.67401 0.88136 0.90384 0.93287 0.14623 0.18423 0.22457 0.51606 0.24430 0.51378 0.26908 0.51013 0.25736 0.51329 0.29632 0.51588 0.29221 0.50654 0.21473 0.51156 0.28131 0.51119 0.27398 0.51093 0.26692 0.51539 0.26624 0.51529 0.27945 0.51083 0.28075 0.51130 0.27322 0.51075 0.28031 0.51598 0.25942 0.51001 0.25337 0.51023 0.25273 0.51586 0.25781 0.50828 0.24056 0.50864 0.26562 0.50690 0.27408 0.50872 0.26477 0.50858 0.24348 0.50697 0.27511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266093 -0.265704 -0.223208 -0.226676 -0.022823 -0.458094 -0.395947 -0.282206 -0.748497 -0.382340 0.227203 0.222777 -0.692827 -0.257463 -0.261553 -0.666665 -0.663661 0.239636 0.217134 0.232509 0.190388 0.191906 0.278731 0.207135 0.214826 0.222147 0.218371 0.205265 0.208417 0.215481 0.208949 0.224602 0.236616 0.237041 0.226330 0.251158 0.225736 0.219021 0.226517 0.247939 0.217923 0.00000 3.58005905e-01 -3.61316624e-01 -8.65537855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9100 -0.9184 -2.2000 2.5517 -89.4583 -105.4456 -107.1969 -0.6804 3.6552 -6.8154 11.2420 -4.7453 -6.4967 -0.6804 3.6552 -6.8154 21.5438 68.1100 5.5192 -9.3585 63.6441 -28.2241 11.9595 27.3213 -7.3916 2.1870 -2852.8173 -3148.5061 -1030.6452 110.0897 25.3342 94.7052 125.2194 6.2914 176.4876 -946.4850 -687.2423 -701.4873 0.5716 -2.9873 53.0984 0 -809.6565954 3.327E-9 1.634E-5 8.3581377,-3.5280362,-4.8301015,-0.5058916,2.7175364,-5.0670897 C01 [X(C13H24O4)] 0.3580059 -0.3613166 -0.8655379 @ -0.000045295 0.000020485 0.000030042 0.000007424 -0.000059853 0.000044527 -0.000000698 -0.000018371 0.000007844 0.000019373 -0.000013809 -0.000019675 0.000016863 -0.000013929 -0.000045526 -0.000004983 -0.000000641 -0.000029271 -0.000021519 -0.000007261 0.000029481 0.000009867 0.000019336 0.000040468 0.000002606 -0.000012668 0.000026619 0.000017235 0.000010842 0.000012702 -0.000000212 -0.000011273 -0.000051859 -0.000006865 0.000030293 -0.000030327 0.000009880 -0.000009065 -0.000025480 0.000020307 0.000026705 -0.000008461 -0.000023531 0.000050889 -0.000003981 0.000001216 0.000007088 0.000022539 -0.000004018 -0.000018129 -0.000009164 -0.000013384 0.000005870 0.000002807 0.000005753 -0.000005127 0.000002333 -0.000001988 -0.000001196 0.000003890 0.000002051 -0.000005977 -0.000004964 0.000009142 -0.000006697 0.000007177 0.000002127 -0.000004650 -0.000001867 -0.000009990 0.000008362 0.000003463 0.000009215 0.000003281 -0.000000437 -0.000000397 -0.000003188 -0.000009623 0.000005577 0.000013646 0.000006562 -0.000003341 0.000006214 -0.000010586 0.000008890 0.000008226 0.000003550 -0.000000014 0.000005384 0.000005017 0.000009795 0.000000016 0.000007392 -0.000004830 -0.000004789 0.000007751 -0.000006932 -0.000000125 0.000009078 -0.000005425 -0.000022157 -0.000001822 -0.000001605 -0.000008302 -0.000004856 -0.000004801 0.000007192 -0.000011034 -0.000000027 0.000013859 -0.000002311 0.000002058 0.000001286 0.000003150 -0.000000870 -0.000001347 0.000004855 0.000003772 0.000000567 -0.000002431 -0.000002427 -0.000010992 -0.000007572 220.1366999999999 AuxInfo=1/0/N:13,16,17,9,10,14,15,7,6,5,8,11,12,3,4,1,2/E:(2,3)(6,7)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s8;s2s4s8;s10;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000276518 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:13,16,17,9,10,14,15,7,6,5,8,11,12,3,4,1,2/E:(2,3)(6,7)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s8;s2s4s8;s10;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19576.inp" -scrdir="/scratch/" chk=000276518-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 000276518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000480 0.000081 0.082426 0.027049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.466940e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.7531575835 218 504 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,9,10,14,15,7,6,5,8,11,12,3,4,1,2/E:(2,3)(6,7)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s8;s2s4s8;s10;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.896771 0.000000 2.336971 3.281630 0.000000 4.710769 2.333419 3.612550 0.000000 4.448822 4.390353 4.785993 3.299237 0.000000 3.178908 3.768534 3.310691 2.900955 1.554591 0.000000 4.580521 4.721996 5.532776 4.302298 1.556697 2.605228 0.000000 2.393439 2.391570 2.487603 2.487247 2.616635 1.554589 3.139202 0.000000 5.501801 5.835624 5.764030 4.392729 1.548407 2.526886 2.571971 3.949854 0.000000 4.306108 5.597115 5.796599 5.470222 2.635262 3.153405 1.548055 3.708042 3.230875 0.000000 1.397289 2.946234 1.250280 3.456919 3.929460 2.522445 4.445296 1.531115 5.040440 4.621870 0.000000 3.655857 1.393394 2.908996 1.249757 3.223338 2.560243 3.906109 1.531700 4.567452 4.874560 2.502075 0.000000 5.233973 6.418665 6.983177 6.635753 3.989451 4.604338 2.564574 4.875900 4.592528 1.544601 5.751086 5.948126 0.000000 1.497971 5.031645 2.776662 5.916364 5.829917 4.465787 6.009878 3.791224 6.731269 5.557959 2.461171 4.914177 6.408524 0.000000 5.326320 1.496923 4.345253 2.779509 5.481946 5.015872 5.889196 3.792181 6.858606 6.930638 4.298757 2.461101 7.700176 6.342255 0.000000 2.490707 6.108390 3.354991 6.506862 6.059392 4.663959 6.418464 4.475346 6.631971 5.826524 3.223698 5.695194 6.824390 1.530887 7.422636 0.000000 6.330241 2.490981 5.669196 3.365962 5.670071 5.617560 5.869183 4.557285 7.041313 7.074376 5.408397 3.251785 7.657804 7.499050 1.530872 8.594962 0.000000 5.037320 4.038901 5.006019 2.653296 1.109017 2.161984 2.163428 2.844269 2.155722 3.546911 4.285572 2.879065 4.727731 6.450788 4.888497 6.805266 4.913066 0.000000 2.842104 4.556746 3.481150 3.959988 2.186397 1.106762 2.885185 2.172932 2.764694 2.854104 2.625541 3.488358 4.336398 3.974112 5.906390 3.937401 6.578559 3.080289 0.000000 3.760713 4.050051 3.210571 2.666221 2.178367 1.105940 3.541900 2.170820 2.711802 4.173240 2.832176 2.715353 5.659930 4.858586 5.108083 4.880790 5.820842 2.475745 1.783846 0.000000 5.688951 5.509435 6.574934 4.920201 2.171998 3.537364 1.109924 4.155191 2.741919 2.173913 5.522366 4.709097 2.755466 7.115340 6.525066 7.490511 6.275352 2.489568 3.859085 4.338479 0.000000 4.376649 3.989186 5.335216 4.027948 2.196740 2.919734 1.110555 2.871786 3.520279 2.172367 4.222644 3.450528 2.784636 5.853566 5.124695 6.518417 5.020438 2.436497 3.357260 3.890295 1.766121 0.000000 2.419431 2.549728 3.274663 3.222529 2.805167 2.195298 2.729871 1.103966 4.255901 3.172500 2.131903 2.151156 4.085995 3.905367 4.004920 4.776833 4.545125 3.108252 2.592130 3.087528 3.757113 2.199594 0.000000 5.360799 6.412303 5.899035 5.177529 2.210666 2.793950 2.893372 4.273329 1.106364 2.982884 5.134366 5.179869 4.363291 6.459111 7.568984 6.178604 7.862091 3.095057 2.572673 3.071960 3.171096 3.932354 4.520921 0.000000 6.440122 6.482850 6.778049 5.024511 2.200804 3.502466 2.788246 4.797385 1.105873 3.547633 6.010531 5.277824 4.659290 7.721083 7.409454 7.670741 7.377143 2.523010 3.785231 3.735139 2.495767 3.754688 4.961612 1.787570 0.000000 5.852742 5.994877 5.694527 4.220628 2.199317 2.770367 3.532685 4.221167 1.105653 4.254685 5.192885 4.635603 5.666891 6.994195 6.894511 6.791923 7.172265 2.477911 3.121139 2.490119 3.737797 4.359059 4.768179 1.785109 1.787349 0.000000 3.284613 5.188320 4.984475 5.304656 2.911336 2.842209 2.189324 3.173973 3.674230 1.108018 3.791872 4.541353 2.176020 4.474385 6.619287 4.776744 6.979268 3.861917 2.328088 3.891009 3.094778 2.523653 2.644669 3.341584 4.251624 4.551340 0.000000 4.877484 6.427058 6.263419 5.990842 2.862204 3.434181 2.188101 4.349189 2.887460 1.107886 5.174682 5.543678 2.177421 6.007555 7.752485 5.998849 7.937094 3.876176 2.955713 4.293859 2.551676 3.093608 4.027566 2.331058 3.159732 3.909030 1.775637 0.000000 6.241057 7.052141 7.845146 7.073115 4.280402 5.197032 2.829526 5.605197 4.685046 2.198997 6.633201 6.529320 1.106622 7.462958 8.232512 7.837281 8.016365 4.904657 5.037511 6.191732 2.562928 3.155674 4.864341 4.538025 4.487217 5.788538 3.103957 2.542307 0.000000 5.455022 7.195162 7.414214 7.503610 4.827685 5.252157 3.532200 5.539059 5.290161 2.205066 6.189947 6.750941 1.105596 6.435429 8.540790 6.742573 8.598241 5.670730 4.775421 6.295011 3.781110 3.798964 4.764945 4.855386 5.415787 6.346309 2.521226 2.526993 1.787854 0.000000 5.087268 5.932828 6.859685 6.492917 4.309121 4.821218 2.825351 4.742713 5.206525 2.198788 5.613542 5.692633 1.106736 6.289388 7.162858 6.943738 7.056128 4.887354 4.693904 5.914811 3.100941 2.588899 3.788735 5.132692 5.313436 6.239390 2.543746 3.104911 1.785595 1.787006 0.000000 2.056061 5.550208 3.763027 6.687615 6.389112 5.167623 6.312787 4.431671 7.336619 5.686880 3.282725 5.592466 6.291262 1.101556 6.873978 2.198564 7.935580 7.052275 4.624056 5.714347 7.392691 6.086903 4.283190 7.010955 8.261580 7.727402 4.587061 6.200422 7.385476 6.189110 6.089069 0.000000 2.122850 4.841074 2.452077 5.863296 6.366269 4.932901 6.669548 4.061243 7.339332 6.410957 2.581306 4.892204 7.289167 1.104088 5.987417 2.190480 7.275368 6.840931 4.633833 5.172942 7.778214 6.414030 4.302638 7.184016 8.349206 7.493087 5.362140 6.912965 8.325728 7.401238 7.084207 1.810125 0.000000 5.673063 2.121689 4.272555 2.455770 5.586403 5.052623 6.261931 4.028188 6.816040 7.361462 4.466873 2.570411 8.290964 6.624138 1.103915 7.544804 2.191200 4.926202 5.992036 4.903208 6.886070 5.648069 4.503442 7.567852 7.402741 6.674362 7.057320 8.073152 8.801505 9.140024 7.868441 7.296351 6.208583 0.000000 5.502888 2.055317 4.544568 3.763355 6.376013 5.771412 6.687861 4.402703 7.788575 7.591168 4.604669 3.272419 8.277728 6.332593 1.101593 7.530873 2.197897 5.878148 6.557303 5.898087 7.383926 5.862487 4.533131 8.425265 8.385904 7.849633 7.171830 8.461195 8.886668 9.046502 7.656067 6.782263 5.842425 1.808985 0.000000 2.796667 5.936007 2.890525 6.006929 5.787232 4.313228 6.408400 4.278725 6.256494 6.013809 3.039183 5.364717 7.191723 2.181562 7.169593 1.102961 8.392354 6.461143 3.685135 4.288201 7.462376 6.576623 4.822914 5.871366 7.340084 6.245971 5.046064 6.111848 8.138511 7.230270 7.368841 3.111018 2.515460 7.135034 7.356725 0.000000 2.725921 6.505007 4.037701 6.775028 5.760903 4.527941 5.992186 4.594491 6.195497 5.193460 3.624394 5.976674 6.147120 2.184070 7.904505 1.103823 8.947936 6.635683 3.615293 4.873849 7.015114 6.221182 4.774605 5.598589 7.184093 6.465679 4.173558 5.244939 7.140182 5.957385 6.393671 2.551050 3.107816 8.075087 8.110213 1.796731 0.000000 3.445555 7.006631 4.161149 7.503564 7.163034 5.762962 7.499137 5.530760 7.696625 6.837620 4.199823 6.689092 7.753406 2.169878 8.264604 1.105825 9.496783 7.906851 5.029837 5.931454 8.568067 7.582558 5.810757 7.198457 8.736603 7.828625 5.775465 6.983394 8.785776 7.575695 7.857542 2.542037 2.553657 8.377692 8.271013 1.788186 1.789696 0.000000 6.275578 2.724979 6.002770 4.044912 5.827337 5.848251 5.733006 4.701837 7.277481 6.834931 5.565815 3.655293 7.211675 7.463130 2.183950 8.660666 1.103754 5.180070 6.721037 6.241739 6.119392 4.758404 4.427344 8.032672 7.568524 7.566075 6.751962 7.786042 7.572101 8.127816 6.490110 7.752417 7.312255 3.108110 2.551636 8.596368 8.954626 9.553011 0.000000 6.457043 2.800119 5.816471 2.907586 5.014446 5.191068 5.298168 4.397226 6.286315 6.641755 5.481194 3.082886 7.290139 7.735673 2.182286 8.699006 1.102962 4.134676 6.219797 5.355342 5.580112 4.560479 4.446431 7.187178 6.526591 6.393032 6.686988 7.425172 7.538483 8.292181 6.800349 8.230612 7.622993 2.516449 3.111084 8.431915 8.955908 9.667781 1.796463 0.000000 7.327543 3.444778 6.493735 4.174942 6.682784 6.637777 6.928160 5.598268 7.997322 8.166000 6.365192 4.223007 8.727772 8.425386 2.169054 9.534051 1.105937 5.859917 7.620695 6.750134 7.275263 6.091474 5.636436 8.860563 8.295861 8.056157 8.084603 9.017720 9.048712 9.677876 8.106011 8.871822 8.110497 2.554707 2.538423 9.295912 9.945793 10.399858 1.789793 1.788606 0.000000 C13H24O4 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 0 220.1366999999999 AuxInfo=1/0/N:13,16,17,9,10,14,15,7,6,5,8,11,12,3,4,1,2/E:(2,3)(6,7)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s1s3s8;s2s4s8;s10;s1;s2;s14;s15;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765684 0.3329336 0.2246622 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= 11325 NPrTT= 56374 LenC2= 10207 LenP2D= 32071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.75D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 215 215 215 215 215 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.165417458832 -809.315594643499 -0.150177184667 -809.375833047250 -0.060238403751 -808.740878051605 0.634954995645 -809.614226897103 -0.873348845499 -809.653619326900 -0.039392429797 -809.656489181391 -0.002869854491 -809.656643991051 -0.000154809660 -809.656678189606 -0.000034198555 -809.656686788329 -0.000008598723 -809.656538216145 0.000148572184 -809.656538489763 -0.000000273618 -809.656538483555 0.000000006207 -809.656538526805 -0.000000043250 -809.656538532541 -0.000000005735 -809.656538532900 -0.000000000359 -809.656538533006 -0.000000000106 -809.656538532976 0.000000000029 -809.656538533 18 8.056386919420e+02 -4.499574186825e+03 1.579525798767e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187776. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.53D+02 4.51D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 5.37D+01 1.96D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.71D-02 3.30D-02. 123 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.46D-05 3.71D-04. 55 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.64D-09 3.68D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.65D-13 3.87D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.00D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 551 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.471 4.154 157.306 -0.641 -5.381 139.709 244.808 0.449 235.816 -16.127 -14.887 250.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2994.700S 2018-03-21T12:45:55.000+01:00 -18.80727 -18.80456 -18.76274 -18.76243 -10.03277 -10.03027 -9.95825 -9.95537 -9.93225 -9.89893 -9.89803 -9.89661 -9.89440 -9.88653 -9.88631 -9.87897 -9.87750 -1.01082 -1.00474 -0.93232 -0.93107 -0.75435 -0.72104 -0.70238 -0.69149 -0.67330 -0.60774 -0.60411 -0.60096 -0.56812 -0.53714 -0.51444 -0.49142 -0.48207 -0.46370 -0.45470 -0.42767 -0.41871 -0.40929 -0.40688 -0.40410 -0.40088 -0.38793 -0.38302 -0.37730 -0.36127 -0.35729 -0.35369 -0.34874 -0.34295 -0.33578 -0.33484 -0.32701 -0.32280 -0.31589 -0.31174 -0.30522 -0.29744 -0.29280 -0.28918 -0.27179 -0.26963 -0.26524 -0.25736 -0.25404 -0.23071 -0.22799 -0.05361 -0.04392 0.04635 0.05599 0.07866 0.08406 0.08801 0.09209 0.09892 0.10241 0.10789 0.11625 0.12281 0.13303 0.14015 0.14244 0.14538 0.15409 0.15596 0.15932 0.16071 0.16492 0.16809 0.17000 0.17174 0.17407 0.18349 0.18975 0.19263 0.19459 0.19683 0.20146 0.20451 0.21037 0.21531 0.22395 0.23202 0.23496 0.24370 0.25346 0.25550 0.25792 0.26388 0.26896 0.27537 0.27699 0.28253 0.28739 0.29209 0.29292 0.30499 0.30978 0.31340 0.32769 0.33922 0.34928 0.35014 0.36179 0.36502 0.38156 0.38381 0.39932 0.40557 0.41579 0.43652 0.44140 0.44846 0.45483 0.46848 0.47977 0.48237 0.49414 0.50271 0.52256 0.53703 0.54526 0.55187 0.55617 0.60236 0.63431 0.64421 0.67184 0.69011 0.74586 0.75755 0.76513 0.77679 0.79041 0.82505 0.83139 0.85011 0.87315 0.87752 0.88450 0.89453 0.90577 0.92142 0.93415 0.94607 0.97283 0.98706 1.00699 1.01345 1.03639 1.04409 1.05218 1.06316 1.07473 1.07726 1.08253 1.08471 1.09198 1.09526 1.10117 1.11662 1.12420 1.12971 1.14603 1.16574 1.18890 1.20248 1.22732 1.24927 1.26309 1.27887 1.31834 1.33489 1.40139 1.41899 1.53180 1.68136 1.70708 1.76301 1.77249 22.38089 22.48246 22.48846 22.49475 22.53171 22.58620 22.61015 22.61294 22.64070 22.65545 22.67348 22.68755 22.70185 41.51112 41.51564 41.55766 41.55934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.266122 -0.265722 -0.223257 -0.226645 -0.022609 -0.457704 -0.396102 -0.282606 -0.748642 -0.382290 0.227364 0.222829 -0.692786 -0.257459 -0.261541 -0.666614 -0.663623 0.239603 0.216985 0.232519 0.190428 0.191947 0.278735 0.207124 0.214842 0.222148 0.218327 0.205262 0.208414 0.215471 0.208943 0.224572 0.236622 0.237053 0.226324 0.251139 0.225710 0.219022 0.226502 0.247929 0.217909 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 C C C C C C C C C C C C C -0.266122 -0.265722 -0.223257 -0.226645 0.216994 -0.008199 -0.013726 -0.003871 -0.104528 0.041300 0.227364 0.222829 -0.059958 0.203734 0.201836 0.029257 0.028717 0.00000 4.22377300e-01 1.05367555e-01 -9.04639874e-01 1.64470767e+02 4.15447311e+00 1.57306120e+02 -6.40968934e-01 -5.38099597e+00 1.39708821e+02 -15.3245 -7.6126 -2.3601 -0.0006 -0.0005 -0.0004 5.4743 19.4639 31.4624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3235 18.4699 31.4521 32.9071 49.1595 60.7376 65.9001 78.0388 80.2868 104.6027 132.2909 143.2499 175.1940 198.2929 201.3823 206.4042 227.2602 237.5480 250.9355 279.4701 289.8769 316.0950 332.9441 344.0583 391.7587 409.2365 439.6859 506.1902 534.6183 574.4009 657.6142 692.7570 712.1557 734.0886 769.4343 791.4778 810.4468 817.2419 827.1066 840.5858 859.9480 890.3290 928.0438 945.1984 953.3071 1004.1591 1010.9228 1015.5433 1028.0331 1049.3706 1061.8103 1091.5342 1096.4754 1106.1263 1111.4026 1135.8790 1150.2568 1156.3966 1158.3433 1171.1861 1200.7426 1240.9932 1256.0012 1276.3049 1279.1769 1280.7456 1292.7720 1308.2563 1316.0370 1341.1568 1349.3573 1353.7180 1360.0469 1363.2149 1385.6101 1388.9507 1390.2313 1391.7510 1456.9657 1458.4857 1460.0202 1462.1335 1463.3335 1467.0233 1475.7429 1477.0322 1477.9347 1480.7441 1483.5306 1484.3980 1490.4124 1638.1022 1649.1597 2954.0911 2970.4274 2971.0468 2975.6619 2987.3818 2992.2766 2992.6169 2996.4426 3000.4595 3029.1554 3031.1885 3032.0393 3042.8516 3060.2477 3067.1005 3068.1396 3070.4806 3071.3105 3087.4036 3087.7314 3093.0130 3093.3515 3119.5988 3119.8012 3.6236 4.0942 3.3965 3.4665 3.2529 2.7286 1.7919 4.0972 5.6005 3.2200 4.4104 3.3386 2.2086 1.2507 1.2259 1.3513 1.5056 1.8936 2.1732 2.3406 2.5647 2.9930 3.3656 4.6143 2.4859 3.1327 3.4400 3.3930 2.3539 6.4245 3.8424 5.6286 4.2081 1.1305 2.0914 2.4030 1.3554 1.5812 3.1077 1.7028 1.7832 1.8521 3.3988 1.9305 1.7797 2.0584 2.0149 2.4990 1.6325 2.6871 2.9051 2.3168 2.1601 2.3489 2.5160 2.4585 2.7161 1.6767 1.6993 1.9249 1.4952 1.2800 1.4624 1.1182 1.1613 1.3196 1.1557 1.3573 1.4542 1.4049 1.4551 1.2941 1.3240 1.4231 1.2087 1.2180 1.2324 1.2351 1.0917 1.0906 1.0771 1.0465 1.0460 1.0607 1.0574 1.0459 1.0507 1.0573 1.0518 1.0523 1.0840 8.7796 10.0649 1.0611 1.0356 1.0376 1.0582 1.0796 1.0360 1.0360 1.0908 1.0695 1.1019 1.0596 1.0596 1.0853 1.0987 1.0996 1.1006 1.0993 1.0994 1.0973 1.0976 1.1030 1.1028 1.1066 1.1065 0.0002 0.0008 0.0020 0.0022 0.0046 0.0059 0.0046 0.0147 0.0213 0.0208 0.0455 0.0404 0.0399 0.0290 0.0293 0.0339 0.0458 0.0630 0.0806 0.1077 0.1270 0.1762 0.2198 0.3218 0.2248 0.3091 0.3918 0.5122 0.3964 1.2489 0.9790 1.5915 1.2574 0.3589 0.7295 0.8869 0.5245 0.6222 1.2526 0.7089 0.7769 0.8650 1.7247 1.0162 0.9529 1.2229 1.2132 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