Gaussian 09 GINC-KIMIK2024 CBGUSER 000185797 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19819.inp" -scrdir="/scratch/" chk=000185797.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 000185797 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 11 38 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 36 14 37 39 40 1.436 0.9786 1.5347 1.5347 1.1072 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5345 1.1074 1.1071 1.5345 1.1071 1.1071 1.5328 1.1076 1.1079 1.5353 1.1069 1.1069 1.5389 1.1065 1.1098 1.5271 1.1076 1.1076 1.5095 1.1201 1.0959 1.0957 1.0959 1.3298 1.0908 1.0801 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 13 10 10 10 34 34 35 11 11 14 13 13 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 38 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 13 33 13 33 33 34 35 36 35 36 36 14 37 37 39 40 40 110.6517 111.4265 109.8831 109.8989 109.8474 109.8529 105.7774 111.4071 109.8426 109.8239 109.918 109.9069 105.7894 111.4375 109.8868 109.8947 109.8413 109.8478 105.7774 111.3892 109.8472 109.855 109.9149 109.9261 105.755 111.4341 109.8659 109.8728 109.8625 109.8665 105.7843 111.3942 109.7926 109.8966 109.7767 110.0232 105.8059 111.493 109.9679 109.9632 109.7767 109.7731 105.7048 113.2194 110.1146 109.6703 109.546 108.1565 105.8525 111.717 109.8601 109.8563 109.7052 109.7025 105.8299 109.93 111.9858 101.192 112.898 110.5695 109.6636 111.614 111.1869 111.6101 107.4193 107.3659 107.4153 123.5541 114.2994 122.1331 123.5035 122.9687 113.5246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 9 9 33 33 11 11 37 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 9 13 33 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 13 33 1 13 33 1 13 33 34 35 36 34 35 36 34 35 36 14 37 14 37 14 37 39 40 39 40 -61.6686 64.6823 -178.5864 -179.9622 -57.9239 58.0263 58.0478 -179.9138 -63.9637 -57.9545 64.0839 -179.966 -179.9939 -58.0017 58.0004 -57.9833 64.0088 -179.9891 57.9718 179.964 -64.0339 179.9907 -57.9838 57.9454 57.9959 -179.9785 -64.0494 -58.0459 63.9797 179.9088 -179.9974 58.0003 -57.9853 57.9842 -64.0181 179.9962 -57.9645 -179.9668 64.0476 -179.6336 58.5497 -57.4334 58.38 -63.4367 -179.4198 -57.6294 -179.4461 64.5708 -179.9987 57.9979 -58.003 -57.9944 -179.9979 64.0013 57.9856 -64.0178 179.9813 -177.167 59.8209 -56.2734 -55.3411 -178.3532 65.5525 60.7058 -62.3062 -178.4005 179.9971 -58.0138 58.0141 -57.8891 64.1 -179.8721 57.8917 179.8808 -64.0913 71.5407 -54.2934 -177.5685 -165.1336 69.0323 -54.2428 -50.2054 -176.0395 60.6854 60.0671 179.9958 -60.0832 -62.011 57.9177 177.8387 -177.8615 -57.9327 61.9882 14.4508 -166.8553 139.1718 -42.1343 -97.0523 81.6416 178.8532 -0.4436 0.2589 -179.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 240 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 7500 LenP2D= 23727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.23D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00286 0.00300 0.00307 0.00308 0.00309 0.00310 0.00312 0.00313 0.00406 0.00592 0.00892 0.01648 0.03028 0.03199 0.03363 0.03406 0.03408 0.03409 0.03412 0.03416 0.03441 0.03478 0.03535 0.04483 0.04713 0.04768 0.04769 0.04769 0.04771 0.04772 0.04792 0.04806 0.04891 0.05343 0.05480 0.05566 0.08096 0.08289 0.08406 0.08420 0.08433 0.08435 0.08440 0.08442 0.08444 0.08658 0.12086 0.12255 0.12265 0.12272 0.12283 0.12284 0.12290 0.12294 0.12304 0.13761 0.15875 0.16000 0.16000 0.16001 0.16034 0.16349 0.18384 0.20621 0.21658 0.21899 0.21905 0.21909 0.21910 0.21912 0.21914 0.21943 0.22259 0.24091 0.28744 0.28946 0.28993 0.28996 0.29000 0.29007 0.29021 0.29277 0.29561 0.31140 0.31640 0.31829 0.32669 0.32832 0.32854 0.32860 0.32866 0.32885 0.32902 0.32904 0.32905 0.32907 0.32909 0.32911 0.32913 0.32915 0.32926 0.32929 0.33038 0.33781 0.34139 0.34198 0.34337 0.34704 0.35619 0.36351 0.40560 0.51236 0.59391 RFO step: Lambda=-1.65913024D-07. 1 2 3 0.00117351 0.00000165 0.00000000 0.00000140 0.00000010 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 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 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 2.78644 1.87477 2.92020 2.92019 2.09814 2.09822 2.91987 2.09814 2.09794 2.92045 2.09802 2.09826 2.92078 2.09783 2.09833 2.92031 2.09829 2.09829 2.92039 2.09894 2.09576 2.92131 2.09835 2.09820 2.93536 2.09775 2.09214 2.91802 2.09626 2.09636 2.87748 2.09361 2.09104 2.08940 2.09103 2.56204 2.08052 2.06955 2.07127 1.88491 1.97892 1.90761 1.90629 1.90679 1.90637 1.85368 1.97667 1.90672 1.90751 1.90695 1.90783 1.85414 1.97808 1.90758 1.90661 1.90715 1.90658 1.85371 1.97831 1.90836 1.90668 1.90779 1.90474 1.85382 1.97924 1.90740 1.90634 1.90656 1.90651 1.85359 1.96514 1.89440 1.90977 1.91494 1.91536 1.86123 1.97833 1.90788 1.90862 1.90556 1.90573 1.85357 1.99856 1.90773 1.91049 1.89124 1.88431 1.86696 1.97238 1.90467 1.90525 1.91214 1.91156 1.85408 1.94885 1.96192 1.79462 1.96007 1.88750 1.90155 1.93681 1.94724 1.93662 1.88154 1.87758 1.88124 2.18268 2.00910 2.09138 2.11933 2.11320 2.05038 -1.17642 1.04475 3.08695 3.14104 -1.01235 1.00955 1.00929 3.13907 -1.12221 -1.01188 1.11791 3.13981 3.13144 -1.02011 1.00124 -1.01953 1.11210 3.13346 1.00123 3.13286 -1.12897 3.12096 -1.02905 0.99292 0.99130 3.12448 -1.13674 -1.03090 1.10227 3.12424 -3.13947 1.01219 -1.00878 1.01184 -1.11968 -3.14065 -1.00926 -3.14079 1.12143 3.12466 1.00113 -1.02362 0.99116 -1.13237 3.12607 -1.02941 3.13025 1.10550 3.13584 1.00587 -1.01661 -1.01535 3.13787 1.11538 1.00525 -1.12472 3.13598 3.09429 0.96900 -1.07054 -1.07706 3.08083 1.04129 0.96254 -1.16275 3.08089 -3.13975 -1.00771 1.01172 -1.00849 1.12355 -3.14020 1.01110 -3.14005 -1.12062 1.11740 -1.10477 3.07960 -3.03151 1.02951 -1.06931 -1.01526 3.04575 0.94693 1.04167 3.14026 -1.04485 -1.08618 1.01241 3.11049 -3.11335 -1.01475 1.08332 0.18653 -2.96330 2.40171 -0.74811 -1.79082 1.34254 3.13680 0.02114 0.00379 -3.11186 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 -0.00008 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00007 0.00004 -0.00010 -0.00003 -0.00002 -0.00005 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 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-0.00008 -0.00009 -0.00012 -0.00010 -0.00011 -0.00084 -0.00072 -0.00056 -0.00086 -0.00075 -0.00059 -0.00076 -0.00064 -0.00048 -0.00015 -0.00016 -0.00013 -0.00020 -0.00020 -0.00017 -0.00018 -0.00019 -0.00016 0.00138 0.00195 0.00138 0.00196 0.00147 0.00204 0.00050 0.00030 -0.00010 -0.00030 -0.00009 -0.00009 0.00006 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00018 -0.00008 0.00000 0.00003 0.00000 0.00001 -0.00009 -0.00002 0.00001 -0.00009 0.00002 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 -0.00017 -0.00001 0.00010 0.00009 0.00030 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00013 -0.00013 -0.00002 0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00024 0.00025 -0.00008 -0.00024 -0.00015 -0.00004 0.00004 0.00001 0.00000 -0.00004 0.00002 -0.00003 -0.00030 0.00023 0.00003 0.00048 -0.00036 -0.00007 0.00007 0.00000 -0.00004 0.00001 0.00002 -0.00006 -0.00024 -0.00001 0.00005 0.00017 0.00036 -0.00033 0.00004 0.00007 0.00008 -0.00010 -0.00003 -0.00008 -0.00012 -0.00004 0.00016 0.00050 0.00054 -0.00102 -0.00506 -0.00504 -0.00540 0.00074 0.00075 0.00072 0.00072 0.00074 0.00070 0.00075 0.00077 0.00073 0.00083 0.00085 0.00084 0.00083 0.00085 0.00084 0.00083 0.00084 0.00083 0.00023 0.00039 0.00037 0.00018 0.00035 0.00033 0.00022 0.00038 0.00037 0.00053 0.00051 0.00054 0.00049 0.00047 0.00050 0.00052 0.00050 0.00052 -0.00045 -0.00048 -0.00053 -0.00054 -0.00057 -0.00061 -0.00051 -0.00054 -0.00059 0.00035 0.00037 0.00040 0.00034 0.00036 0.00039 0.00034 0.00036 0.00039 -0.00060 -0.00119 -0.00125 -0.00029 -0.00088 -0.00095 -0.00056 -0.00115 -0.00122 -0.00008 -0.00002 -0.00012 -0.00007 -0.00002 -0.00011 -0.00012 -0.00006 -0.00016 0.00001 0.00009 0.00015 0.00047 0.00055 0.00061 0.00044 0.00051 0.00058 -0.00047 -0.00051 -0.00051 -0.00052 -0.00056 -0.00056 -0.00046 -0.00050 -0.00050 0.00292 0.00311 0.00272 0.00291 0.00306 0.00324 0.00014 -0.00071 -0.00005 -0.00090 2.78634 1.87468 2.92026 2.92019 2.09814 2.09821 2.91990 2.09815 2.09793 2.92051 2.09803 2.09825 2.92072 2.09782 2.09833 2.92031 2.09829 2.09829 2.92057 2.09887 2.09576 2.92134 2.09835 2.09821 2.93526 2.09773 2.09215 2.91793 2.09628 2.09637 2.87749 2.09362 2.09106 2.08944 2.09104 2.56187 2.08050 2.06965 2.07135 1.88521 1.97897 1.90759 1.90626 1.90679 1.90637 1.85368 1.97674 1.90674 1.90748 1.90692 1.90783 1.85412 1.97812 1.90760 1.90659 1.90713 1.90657 1.85370 1.97832 1.90834 1.90671 1.90792 1.90461 1.85380 1.97928 1.90736 1.90633 1.90658 1.90650 1.85359 1.96539 1.89465 1.90969 1.91470 1.91521 1.86119 1.97836 1.90788 1.90862 1.90552 1.90576 1.85354 1.99826 1.90796 1.91052 1.89172 1.88395 1.86688 1.97244 1.90467 1.90520 1.91215 1.91158 1.85402 1.94861 1.96191 1.79467 1.96024 1.88786 1.90122 1.93686 1.94732 1.93669 1.88145 1.87755 1.88116 2.18257 2.00905 2.09154 2.11983 2.11374 2.04936 -1.18148 1.03971 3.08155 -3.14141 -1.01160 1.01027 1.01000 3.13981 -1.12151 -1.01113 1.11868 3.14054 3.13227 -1.01927 1.00208 -1.01870 1.11295 3.13430 1.00205 3.13370 -1.12813 3.12119 -1.02866 0.99330 0.99149 3.12483 -1.13640 -1.03068 1.10266 3.12461 -3.13894 1.01270 -1.00824 1.01234 -1.11921 -3.14015 -1.00874 -3.14029 1.12195 3.12420 1.00064 -1.02416 0.99063 -1.13293 3.12546 -1.02992 3.12971 1.10491 3.13619 1.00624 -1.01621 -1.01501 3.13823 1.11578 1.00559 -1.12436 3.13637 3.09369 0.96781 -1.07180 -1.07736 3.07995 1.04034 0.96197 -1.16390 3.07967 -3.13983 -1.00773 1.01161 -1.00856 1.12354 -3.14032 1.01098 -3.14011 -1.12077 1.11741 -1.10469 3.07975 -3.03104 1.03005 -1.06870 -1.01482 3.04626 0.94751 1.04120 3.13976 -1.04535 -1.08670 1.01185 3.10993 -3.11381 -1.01525 1.08282 0.18945 -2.96019 2.40443 -0.74521 -1.78776 1.34579 3.13694 0.02043 0.00374 -3.11277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.006369 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.381050e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 11 38 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 35 36 14 37 39 40 1.4745 0.9921 1.5453 1.5453 1.1103 1.1103 1.5451 1.1103 1.1102 1.5454 1.1102 1.1104 1.5456 1.1101 1.1104 1.5454 1.1104 1.1104 1.5454 1.1107 1.109 1.5459 1.1104 1.1103 1.5533 1.1101 1.1071 1.5441 1.1093 1.1093 1.5227 1.1079 1.1065 1.1057 1.1065 1.3558 1.101 1.0952 1.0961 -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|-DE/DX = -0.0001|-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 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 13 10 10 10 34 34 35 11 11 14 13 13 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 38 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 13 33 13 33 33 34 35 36 35 36 36 14 37 37 39 40 40 107.9976 113.3839 109.2981 109.2221 109.2507 109.2271 106.2083 113.2551 109.2472 109.2925 109.2602 109.3108 106.2344 113.3359 109.2963 109.2407 109.2718 109.2392 106.2095 113.349 109.3408 109.2449 109.3081 109.1337 106.2163 113.402 109.2861 109.225 109.2377 109.235 106.2031 112.5944 108.5414 109.4217 109.7177 109.7418 106.6405 113.3497 109.3133 109.3559 109.1808 109.1906 106.2017 114.5089 109.305 109.4628 108.3603 107.9631 106.9688 113.0089 109.1297 109.1626 109.5575 109.5243 106.2309 111.6609 112.4097 102.8241 112.3038 108.1456 108.9507 110.9713 111.5687 110.9601 107.8046 107.5775 107.7872 125.0584 115.1128 119.8271 121.4285 121.0776 117.4781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 38 38 38 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 9 9 33 33 11 11 37 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 9 13 33 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 13 33 1 13 33 1 13 33 34 35 36 34 35 36 34 35 36 14 37 14 37 14 37 39 40 39 -67.4041 59.8597 176.8693 -180.0314 -58.0036 57.8429 57.8279 179.8557 -64.2979 -57.9765 64.0514 179.8978 179.4182 -58.4481 57.367 -58.4147 63.7189 179.534 57.3661 179.4997 -64.6852 178.8181 -58.96 56.8903 56.7975 179.0194 -65.1302 -59.0664 63.1555 179.0058 -179.8784 57.9941 -57.7989 57.9744 -64.1532 -179.9462 -57.8263 -179.9539 64.2531 179.0296 57.3603 -58.6494 56.7895 -64.8798 179.1105 -58.9806 179.3501 63.3404 179.6703 57.632 -58.2477 -58.1752 179.7864 63.9068 57.5964 -64.442 179.6784 177.2898 55.5197 -61.3376 -61.7111 176.5188 59.6615 55.1494 -66.6207 176.5219 -179.8944 -57.7374 57.9675 -57.7822 64.3747 -179.9203 57.9316 -179.9115 -64.2066 64.0222 -63.2989 176.4478 -173.6926 58.9863 -61.267 -58.1703 174.5086 54.2553 59.6832 179.9238 -59.8653 -62.2337 58.0068 178.2178 -178.3816 -58.141 62.0699 10.6872 -169.7843 137.6079 -42.8637 -102.6063 76.9221 179.7253 1.2111 0.2174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.805161 0.000000 5.452628 1.534694 0.000000 7.924564 1.534683 2.536007 0.000000 4.436256 2.535661 1.534618 3.900760 0.000000 9.263437 2.536184 3.901143 1.534707 5.071845 0.000000 3.087667 3.900263 2.535248 5.071255 1.534521 6.398077 0.000000 10.427247 3.901004 5.071964 2.535957 6.398372 1.534471 7.607212 0.000000 2.436547 5.069501 3.898419 6.396105 2.533849 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10.604448 5.014870 4.050199 11.261495 11.672152 4.808814 5.567921 13.001577 13.360111 4.091629 13.824966 15.017502 14.165836 2.474518 3.859024 0.000000 2.555217 8.157395 6.640925 9.072320 5.920234 10.554374 4.385331 11.569470 4.127891 13.023107 2.813187 14.089765 2.138609 1.096067 8.572754 8.429799 6.384127 6.569904 9.028588 8.880265 6.467272 6.306836 10.884019 10.759302 4.263946 4.004308 11.417427 11.541666 4.711252 4.841298 13.183072 13.292297 3.376984 14.005609 15.100939 14.110234 3.111704 2.443838 1.873089 0.000000 2.3883349 0.1172447 0.1154784 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= 180 180 180 180 180 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9316 NPrTT= 45522 LenC2= 7425 LenP2D= 23474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 180 180 180 180 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -584.935569312583 -585.070312218429 -0.134742905846 -585.348567628501 -0.278255410072 -585.352597363441 -0.004029734940 -585.357417219050 -0.004819855609 -585.357683436019 -0.000266216970 -585.357703385173 -0.000019949154 -585.357649758468 0.000053626705 -585.357649844705 -0.000000086237 -585.357649911868 -0.000000067163 -585.357649924431 -0.000000012563 -585.357649929367 -0.000000004937 -585.357649929649 -0.000000000282 -585.357649929665 -0.000000000016 -585.357649930 14 5.826030191869e+02 -3.053428298156e+03 1.038633992196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95639582e-01 2.67888929e-01 3.82264407e-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 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 1 1 -0.013526085 -0.008793038 -0.021630137 -0.000678033 0.005787729 -0.003068529 0.000523933 -0.005544812 0.002914663 0.000647019 -0.005874711 0.003001780 -0.001235236 0.004570087 -0.003988057 -0.000446090 0.005719492 -0.002976053 -0.001639622 -0.001677930 0.004046815 0.001827904 -0.005269889 0.002702903 -0.003040297 -0.005853448 0.005207913 0.001061311 0.000563363 -0.000323311 -0.006172151 -0.009975145 0.008647481 0.006028801 -0.001381253 0.000770894 0.007236478 -0.017541208 0.013142577 -0.009837315 0.019961603 -0.012451354 0.000007055 -0.000901314 -0.001786889 -0.000038580 0.000933285 0.001853362 -0.000057575 0.000887005 0.001752651 -0.000009074 -0.000920799 -0.001748002 -0.000011057 -0.000927828 -0.001810773 -0.000056319 0.000967165 0.001824787 -0.000069831 -0.000790517 -0.001575812 -0.000387925 0.001009789 0.001814807 0.000045069 -0.000963644 -0.001807800 -0.000002315 0.000907411 0.001865886 0.002115511 -0.000511506 -0.002421997 0.000531466 -0.000017819 0.000495737 -0.000033069 0.001134731 0.001958332 0.000013518 -0.000935340 -0.002024160 0.000900280 0.001782638 0.002421033 -0.001074070 0.001637432 -0.000316840 -0.000885842 0.000481697 0.001137380 -0.000842070 -0.000627454 -0.001054037 0.007401525 0.003974128 0.002981149 -0.001018624 0.005910159 0.003396702 0.006683730 -0.002229595 0.001238999 -0.000868866 0.000667090 -0.006766210 0.000482887 0.004035578 0.006038330 0.007444874 0.006675822 -0.003860719 0.000554314 0.009647666 0.007901011 -0.001575628 -0.006516620 -0.007504513 0.021630137 0.005189736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -585.364280367731 -585.364356391534 -0.000076023802 -585.364505559162 -0.000149167628 -585.364503228281 0.000002330881 -585.364506075330 -0.000002847049 -585.364506113558 -0.000000038228 -585.364506123933 -0.000000010375 -585.364506124908 -0.000000000975 -585.364506124920 -0.000000000012 -585.364506124918 0.000000000002 -585.364506125 10 5.820745237491e+02 -3.029979968033e+03 1.027214919098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 -18.754194 -9.951972 -9.906734 -9.894446 -9.893905 -9.892316 -9.889310 -9.886646 -9.885542 -9.885217 -9.884255 -9.883532 -9.883038 -9.877310 -0.922907 -0.733705 -0.722497 -0.708014 -0.689884 -0.664745 -0.634761 -0.600962 -0.564095 -0.532283 -0.518197 -0.509988 -0.506334 -0.502141 -0.433090 -0.427718 -0.416748 -0.413709 -0.400496 -0.393983 -0.375730 -0.374114 -0.366498 -0.354859 -0.344172 -0.337063 -0.334039 -0.324746 -0.311827 -0.307470 -0.297783 -0.291804 -0.289707 -0.281863 -0.278410 -0.275135 -0.272523 -0.269887 -0.269526 -0.253676 -0.231947 -0.214986 -0.028283 0.042712 0.083347 0.085916 0.091338 0.094081 0.100666 0.109013 0.114174 0.122556 0.131917 0.138465 0.138919 0.143651 0.148755 0.152683 0.156394 0.158753 0.164129 0.170028 0.176710 0.179540 0.180607 0.183338 0.189142 0.194669 0.197208 0.198107 0.200344 0.203937 0.218261 0.223687 0.229348 0.230998 0.237387 0.239605 0.246469 0.253054 0.266335 0.267847 0.280802 0.287412 0.297302 0.305400 0.307364 0.309827 0.313455 0.314755 0.326993 0.335016 0.345199 0.351798 0.361578 0.371980 0.374241 0.378850 0.382390 0.387530 0.403968 0.417588 0.421595 0.424113 0.451406 0.462440 0.466903 0.468340 0.487256 0.497199 0.504160 0.510921 0.525784 0.528881 0.551682 0.554797 0.564972 0.581633 0.611223 0.628323 0.681548 0.737082 0.798621 0.831651 0.839340 0.845387 0.867112 0.882390 0.896897 0.926234 0.949941 0.962251 0.971979 0.974279 0.985585 0.994679 1.009352 1.012875 1.022694 1.030785 1.047940 1.082909 1.085977 1.101138 1.105245 1.130038 1.134764 1.140416 1.167108 1.169763 1.173912 1.180508 1.185134 1.196863 1.213491 1.227096 1.242994 1.306867 1.316450 1.365040 1.388502 1.470552 1.556827 1.687587 22.403872 22.487404 22.536524 22.568823 22.591725 22.616922 22.640390 22.658715 22.672583 22.680844 22.686207 22.693552 22.694518 41.510758 29.118478 15.960174 15.956292 15.957269 15.956926 15.957935 15.958080 15.958095 15.958936 15.958131 15.958152 15.958198 15.958200 15.957729 2.511362 1.363612 1.396780 1.450208 1.418450 1.420558 1.448293 1.466984 1.484015 1.431232 1.254263 1.208513 1.238849 1.438922 1.164379 0.928884 0.946871 1.138399 1.099128 0.991762 1.068545 1.078508 1.066285 1.160244 1.252264 1.152277 1.162046 1.221796 1.131550 1.253389 1.398914 1.301766 1.130206 1.191816 1.061531 1.184398 1.106854 1.790250 1.007966 1.554503 1.320067 2.068029 1.313305 1.479761 0.961547 0.993781 0.938373 1.003893 1.016647 1.443295 1.248660 1.082075 1.066274 1.172740 1.092281 1.400351 1.121319 1.017816 1.217691 1.151704 1.300439 1.343820 1.232171 1.272064 0.838397 1.251564 1.119406 1.277204 1.062216 1.152656 1.152572 1.336296 1.096754 1.317915 1.182102 1.353596 1.572972 1.411638 1.672690 1.505660 1.465567 1.512000 1.258171 1.310028 1.430207 1.134695 1.145709 1.038339 1.724706 1.266247 1.448269 1.505201 1.622265 1.775498 1.938445 1.596139 1.822084 1.535765 1.611511 1.777744 1.953966 1.508822 2.254087 1.703634 2.226873 1.813465 1.929613 2.127399 1.496643 2.444112 2.253332 2.793189 2.428994 1.534079 1.867143 1.535678 1.501426 3.034846 2.091838 1.602261 2.399760 2.289963 2.470109 2.714679 2.905381 2.546172 2.985898 3.068511 3.049269 2.948945 3.018541 3.057466 2.908338 2.810530 2.857826 3.051458 3.008723 2.950796 3.055144 2.621879 2.780468 2.563362 2.574136 2.655240 2.746870 2.655938 2.574627 2.525066 2.629075 2.577205 2.558353 2.583042 2.594905 2.568595 2.712179 2.717147 2.664906 2.684030 2.873798 2.885225 2.745462 2.781074 2.832701 4.846683 57.399698 57.414960 57.416710 57.414862 57.411466 57.406584 57.398716 57.388842 57.379468 57.389392 57.383943 57.375772 57.371681 105.849507 5.820745237491D+02 PT1106.700S 2017-10-10T08:38:28.000+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 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 H H -0.426247 -0.394964 -0.398207 -0.392289 -0.377715 -0.382003 -0.379258 -0.360077 -0.436884 -0.359914 -0.139919 -0.710053 -0.098385 -0.599893 0.199422 0.198553 0.199840 0.199165 0.197746 0.197581 0.200152 0.196645 0.195027 0.194706 0.173067 0.222128 0.191802 0.191964 0.194010 0.226042 0.196539 0.196715 0.229541 0.213063 0.218133 0.213176 0.221479 0.327149 0.220390 0.241775 0.00000 -9.89232 -9.88931 -9.88665 -9.88554 -9.88522 -9.88425 -9.88353 -9.88304 -9.87731 -0.92291 -0.73371 -0.72250 -0.70801 -0.68988 -0.66475 -0.63476 -0.60096 -0.56409 -0.53228 -0.51820 -0.50999 -0.50633 -0.50214 -0.43309 -0.42772 -0.41675 -0.41371 -0.40050 -0.39398 -0.37573 -0.37411 -0.36650 -0.35486 -0.34417 -0.33706 -0.33404 -0.32475 -0.31183 -0.30747 -0.29778 -0.29180 -0.28971 -0.28186 -0.27841 -0.27514 -0.27252 -0.26989 -0.26953 -0.25368 -0.23195 -0.21499 -0.02828 0.04271 0.08335 0.08592 0.09134 0.09408 0.10067 0.10901 0.11417 0.12256 0.13192 0.13846 0.13892 0.14365 0.14876 0.15268 0.15639 0.15875 0.16413 0.17003 0.17671 0.17954 0.18061 0.18334 0.18914 0.19467 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0.22421 0.03966 -0.67815 -1.22379 -0.83323 -0.00141 2.02625 -0.91030 -0.00996 0.38573 -0.72548 0.01899 -0.55970 -0.56119 0.03932 0.40767 -0.45302 0.28066 -0.27590 0.33479 -0.05820 0.00773 -0.54070 0.02605 -0.29845 -0.62746 0.34673 0.26627 -0.02337 -0.09072 0.24036 -0.17657 -0.07860 -0.21959 0.00716 0.40198 -0.46951 -0.44728 0.92814 1.46495 0.10246 -0.71184 -1.49623 0.46699 -0.10847 -0.79968 0.92467 0.83948 -0.56603 -2.32182 -0.65969 0.02873 -0.01444 0.18998 -0.05603 -0.01152 -0.03269 -0.03570 -0.02314 -0.01320 0.01439 0.02270 -0.03417 0.06879 0.01654 -0.01667 0.00421 0.00220 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85945 0.94889 0.90765 1.22147 1.22070 0.98986 0.44892 0.42911 0.28269 1.17431 0.81421 0.72360 0.61863 0.85920 0.88979 0.90225 0.05031 0.16444 0.18734 1.17431 0.81421 0.72334 0.61983 0.85961 0.88923 0.90280 0.05135 0.16280 0.18888 1.17431 0.81421 0.72356 0.61864 0.85948 0.88922 0.90222 0.04966 0.16354 0.18726 1.17431 0.81421 0.72348 0.62343 0.85744 0.89085 0.90299 0.04152 0.16024 0.18251 1.17431 0.81422 0.72389 0.61773 0.85962 0.88954 0.90184 0.04852 0.16107 0.18190 1.17429 0.81422 0.72208 0.62159 0.85903 0.89493 0.90288 0.05920 0.16495 0.17569 1.17432 0.81423 0.72488 0.61176 0.85886 0.88878 0.90146 0.03997 0.15909 0.17997 1.17431 0.81419 0.72503 0.62928 0.85028 0.89744 0.90860 0.03597 0.18290 0.19356 1.17431 0.81428 0.72450 0.60697 0.85342 0.89116 0.90398 0.05253 0.15628 0.17922 1.17447 0.81404 0.74272 0.58942 0.92092 0.91680 0.70327 0.12447 0.12178 0.02824 1.17427 0.81436 0.72498 0.68413 0.88809 0.90043 0.90991 0.17656 0.20247 0.22126 1.17450 0.81412 0.76243 0.45872 0.77884 0.88572 0.90639 0.19343 0.00425 0.12214 1.17445 0.81431 0.75311 0.58732 0.77346 0.91433 0.92276 0.24590 0.17102 0.22628 0.51382 0.29205 0.51384 0.29361 0.51373 0.29289 0.51379 0.29205 0.51379 0.29334 0.51376 0.29457 0.51346 0.29118 0.51363 0.29590 0.51365 0.29638 0.51366 0.29729 0.51412 0.30293 0.51356 0.26769 0.51353 0.29909 0.51355 0.29837 0.51184 0.30007 0.51230 0.26413 0.51421 0.29115 0.51417 0.29088 0.51437 0.25183 0.51096 0.27947 0.51142 0.27346 0.51095 0.27928 0.51391 0.27525 0.48876 0.18050 0.51279 0.27038 0.50972 0.25528 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 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 H H -0.441109 -0.384072 -0.386355 -0.382108 -0.370989 -0.372637 -0.388861 -0.353337 -0.411560 -0.356645 -0.136130 -0.696457 -0.100543 -0.582930 0.194137 0.192550 0.193375 0.194162 0.192870 0.191673 0.195359 0.190468 0.189976 0.189045 0.182948 0.218758 0.187383 0.188083 0.188093 0.223576 0.194645 0.194949 0.233794 0.209576 0.215123 0.209767 0.210836 0.330745 0.216837 0.235008 0.00000 6.58859046e-01 2.66068345e-01 4.64117775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6747 0.6763 1.1797 2.1572 -108.4426 -89.9952 -89.2669 -5.2100 -7.3041 -1.7931 -12.5411 5.9064 6.6347 -5.2100 -7.3041 -1.7931 76.0090 9.5694 -1.3640 -21.0229 25.7023 45.4480 -11.1038 8.7466 2.5844 17.7625 -12906.4301 -502.2798 -286.9307 -223.9495 -212.7640 -49.5931 20.8987 -0.8013 -1.6868 -2010.5355 -2040.0775 -143.1384 -69.2522 -11.5189 -43.5961 0 -585.3645061 2.953E-9 3.479E-5 -9.3239775,4.3912389,4.9327386,-3.8735,-5.4304086,-1.3330891 C01 [X(C13H26O1)] 0.658859 0.2660683 0.4641178 @ 0.000090892 -0.000020011 0.000051866 0.000013755 0.000002758 -0.000002616 -0.000003063 -0.000005000 -0.000000294 -0.000011163 -0.000002014 0.000003116 -0.000015282 0.000007045 -0.000024803 0.000012542 0.000003771 -0.000000918 0.000062379 -0.000028236 0.000011676 -0.000008324 -0.000006211 0.000008491 -0.000046754 0.000017764 0.000039701 0.000023758 0.000026022 -0.000007557 0.000033195 -0.000097164 -0.000099691 -0.000038775 -0.000020028 0.000013039 -0.000052412 0.000098324 -0.000006415 0.000051353 -0.000218386 0.000112248 0.000003278 0.000000026 -0.000002240 -0.000003675 0.000000429 0.000000495 -0.000001162 0.000003438 0.000002781 -0.000001337 -0.000000977 -0.000002761 -0.000000944 0.000003056 -0.000003857 0.000000915 0.000001218 0.000005583 0.000009796 0.000002436 0.000001958 -0.000008817 -0.000001223 0.000004516 0.000000290 0.000000000 -0.000002041 -0.000001015 0.000001744 0.000003643 -0.000013314 0.000020155 -0.000007244 -0.000007834 -0.000004423 -0.000008491 0.000000549 0.000005490 0.000007083 -0.000002381 0.000006354 -0.000002767 0.000002730 -0.000011915 -0.000013136 -0.000019392 -0.000003250 -0.000014652 0.000000749 -0.000001060 0.000009057 -0.000003422 -0.000000022 0.000001245 -0.000032608 0.000041706 0.000007168 0.000002994 0.000015443 0.000007962 0.000013434 0.000005851 0.000008108 0.000007242 0.000006736 -0.000002525 0.000037418 -0.000003275 -0.000006753 -0.000049085 0.000028234 -0.000000822 -0.000038391 0.000056322 -0.000052677 -0.000008119 0.000068873 -0.000037478 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000185797 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30911.inp" -scrdir="/scratch/" chk=000185797-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 000185797 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000237 0.000041 0.079648 0.027234 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.648240e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.3260356789 192 440 192 56 56 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 40 40 40 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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.952136 0.000000 5.539489 1.545303 0.000000 8.069716 1.545298 2.582909 0.000000 4.538021 2.580859 1.545130 3.964801 0.000000 9.458371 2.582307 3.965842 1.545434 5.163146 0.000000 3.109255 3.964690 2.582509 5.165336 1.545611 6.511105 0.000000 10.627654 3.966061 5.166217 2.583338 6.511183 1.545359 7.748542 0.000000 2.505566 5.152320 3.958249 6.502566 2.571497 7.734571 1.545403 9.068863 0.000000 11.998874 5.165237 6.512837 3.966758 7.746045 2.582944 9.078633 1.545890 10.317426 0.000000 1.474520 6.525765 5.188296 7.770742 3.976369 9.094532 2.606284 10.353621 1.553323 11.669949 0.000000 13.189512 6.507254 7.743036 5.160194 9.072516 3.961631 10.325264 2.576871 11.636614 1.544147 12.930103 0.000000 2.490926 6.927902 5.542970 8.053230 4.534815 9.420625 3.141232 10.596670 2.554744 11.951050 1.522697 13.147741 0.000000 2.883898 7.753320 6.285729 8.717465 5.508005 10.159650 4.037961 11.215391 3.743061 12.635453 2.555073 13.736498 1.355774 0.000000 7.063227 1.110291 2.180539 2.179920 2.809114 2.814691 4.258178 4.256600 5.268550 5.288803 6.711088 6.692139 7.334210 8.236523 0.000000 7.326343 1.110328 2.179581 2.179642 2.809096 2.806128 4.245441 4.249525 5.266949 5.275920 6.684379 6.680399 6.981747 7.894156 1.775892 0.000000 5.721178 2.179875 1.110287 2.812235 2.179894 4.251134 2.802429 5.282416 4.248457 6.687708 5.297218 7.817871 5.340765 5.948364 3.095823 2.533831 0.000000 5.379097 2.180384 1.110181 2.811650 2.180471 4.257053 2.820931 5.287677 4.250757 6.698039 5.330541 7.827607 5.793141 6.394254 2.537247 3.095483 1.776074 0.000000 7.966181 2.180463 2.816467 1.110226 4.256393 2.180265 5.294123 2.812871 6.689116 4.257083 7.872065 5.280514 8.234553 8.804221 2.532679 3.095587 3.143206 2.588720 0.000000 8.189958 2.179835 2.807188 1.110353 4.250243 2.179937 5.274662 2.811251 6.680302 4.252404 7.840020 5.275150 7.911766 8.472687 3.095375 2.538160 2.579158 3.127555 1.775874 0.000000 4.690940 2.818570 2.180817 4.258436 1.110124 5.292647 2.180814 6.699571 2.788914 7.838511 4.262919 9.214110 5.125493 6.158986 2.590351 3.146535 3.096007 2.530174 4.448562 4.789951 0.000000 5.103391 2.800956 2.179769 4.246491 1.110388 5.269241 2.178749 6.680086 2.803601 7.810689 4.243956 9.189274 4.633580 5.722437 3.118624 2.571025 2.541606 3.095731 4.784831 4.443364 1.775899 0.000000 9.545851 2.812015 4.257293 2.180557 5.284146 1.110369 6.698123 2.179863 7.816376 2.813243 9.232933 4.252284 9.727545 10.537801 2.587666 3.128335 4.788979 4.455459 2.535956 3.095866 5.178009 5.446449 0.000000 9.731239 2.809525 4.249227 2.179765 5.276925 1.110369 6.680572 2.179828 7.806489 2.808672 9.203343 4.248167 9.453656 10.260369 3.138597 2.575622 4.437459 4.787046 3.095494 2.535303 5.471827 5.146627 1.775925 0.000000 2.809879 4.243990 2.795706 5.272284 2.171266 6.684576 1.110711 7.820474 2.186366 9.204914 2.875218 10.380057 3.553260 4.190884 4.448080 4.773092 3.105734 2.576539 5.165140 5.437072 2.530612 3.088494 6.821276 7.027433 0.000000 3.440147 4.252795 2.819044 5.287813 2.181470 6.688791 1.109028 7.829078 2.185419 9.204796 2.824386 10.383323 2.775443 3.502973 4.791794 4.431410 2.582519 3.159786 5.484302 5.161495 3.096433 2.529952 7.047811 6.797558 1.780202 0.000000 10.717273 4.253098 5.280585 2.810900 6.687836 2.180866 7.820394 1.110399 9.195951 2.179613 10.404237 2.802176 10.488145 11.024462 4.789928 4.444491 5.160737 5.460173 3.133671 2.581629 7.048417 6.806564 3.096083 2.537801 7.930555 7.742872 0.000000 10.555056 4.258225 5.292247 2.816348 6.697798 2.181356 7.840630 1.110318 9.208916 2.179679 10.435643 2.803472 10.741260 11.289399 4.450802 4.788182 5.471727 5.178091 2.589415 3.139651 6.826405 7.039390 2.534793 3.096371 7.754361 7.969148 1.775892 0.000000 3.441977 5.243860 4.234217 6.662077 2.778908 7.783863 2.180562 9.173342 1.110083 10.344301 2.175175 11.709547 2.778477 4.104562 5.406960 5.121907 4.447277 4.773709 7.021458 6.798296 3.074562 2.551160 7.897518 7.697351 3.099780 2.559234 9.272019 9.442769 0.000000 2.722802 5.296971 4.256526 6.698167 2.826240 7.841716 2.180394 9.218882 1.107113 10.406406 2.167773 11.761890 3.487327 4.623221 5.178739 5.488721 4.790606 4.432860 6.814505 7.046758 2.588511 3.173734 7.766359 7.968574 2.513947 3.097337 9.473995 9.308681 1.781950 0.000000 12.208919 5.277318 6.683396 4.249119 7.816666 2.807829 9.194873 2.178129 10.365534 1.109295 11.748751 2.182139 11.970642 12.709919 5.463618 5.151956 6.801540 7.041104 4.785986 4.439507 7.955384 7.722937 3.133834 2.576343 9.450799 9.277808 2.533714 3.093349 10.273561 10.496745 0.000000 12.068735 5.283548 6.694444 4.254297 7.827316 2.810168 9.214020 2.178596 10.379178 1.109347 11.778559 2.181750 12.194703 12.941856 5.171496 5.453271 7.041815 6.826463 4.450173 4.786473 7.761824 7.931011 2.583839 3.129823 9.305334 9.469092 3.093679 2.533190 10.430072 10.350163 1.774574 0.000000 2.031459 7.321434 6.080281 8.648090 4.740780 9.903632 3.534054 11.223027 2.170746 12.486463 1.107892 13.794901 2.154469 3.149528 7.412274 7.410314 6.262837 6.265319 8.784084 8.774188 4.870741 4.887044 9.975238 9.964159 3.845555 3.841195 11.319167 11.333707 2.491096 2.436961 12.528463 12.543730 0.000000 13.301180 6.721889 7.858225 5.316092 9.236818 4.283230 10.417686 2.842898 11.773009 2.198148 13.008935 1.106531 13.099085 13.620763 7.076740 6.839232 7.775611 7.984715 5.497687 5.196594 9.506005 9.316446 4.815522 4.471232 10.502655 10.357509 2.615009 3.164825 11.822600 11.999068 2.548924 3.108199 13.910635 0.000000 14.143946 7.362216 8.673406 6.100336 9.942235 4.781713 11.250020 3.540537 12.513473 2.205028 13.848523 1.105662 14.092229 14.725683 7.471926 7.457437 8.786531 8.798852 6.270977 6.264328 10.032958 10.003624 4.941884 4.935999 11.339398 11.337754 3.818698 3.820312 12.541490 12.603554 2.530305 2.530662 14.680763 1.787482 0.000000 13.172686 6.727255 7.868428 5.321046 9.246392 4.285077 10.435417 2.844142 11.785630 2.198000 13.036726 1.106525 13.306240 13.839808 6.852519 7.070582 7.988861 7.795876 5.207238 5.498834 9.343941 9.491024 4.474868 4.813433 10.372025 10.531114 3.165000 2.617833 11.960070 11.870664 3.108326 2.547207 13.925039 1.785591 1.787280 0.000000 3.469852 6.781677 5.519863 7.939327 4.485842 9.227727 3.334783 10.433965 2.759077 11.730913 2.225687 12.955020 1.100961 2.129574 7.253228 6.663064 5.238267 5.970600 8.266046 7.743923 5.166549 4.322234 9.583002 9.134203 4.026894 2.841193 10.285033 10.690699 2.542024 3.775947 11.651104 12.012365 2.672136 12.872826 13.865778 13.203411 0.000000 0.992086 6.507093 5.028500 7.492425 4.264816 8.938037 2.802749 10.019042 2.733283 11.437689 2.015546 12.562474 2.667387 2.837389 6.701308 6.968852 5.130986 4.759509 7.321062 7.555185 4.538890 4.952397 9.086237 9.273905 2.273464 3.008300 10.063875 9.897526 3.736612 3.089917 11.695749 11.554721 2.863790 12.638357 13.547636 12.508158 3.643065 0.000000 3.976171 8.250207 6.816134 9.127750 6.158103 10.560087 4.778188 11.551937 4.608356 12.972179 3.550310 14.023798 2.141482 1.095162 8.841703 8.316637 6.320417 6.995305 9.271154 8.759395 6.921412 6.266054 11.032842 10.604448 5.014870 4.050199 11.261495 11.672152 4.808814 5.567921 13.001577 13.360112 4.091629 13.824967 15.017502 14.165836 2.474518 3.859025 0.000000 2.555217 8.157394 6.640925 9.072319 5.920234 10.554374 4.385330 11.569470 4.127890 13.023107 2.813187 14.089765 2.138609 1.096067 8.572754 8.429798 6.384128 6.569904 9.028588 8.880265 6.467272 6.306836 10.884019 10.759302 4.263946 4.004309 11.417427 11.541665 4.711252 4.841297 13.183071 13.292297 3.376984 14.005609 15.100939 14.110234 3.111703 2.443838 1.873090 0.000000 C13H26O 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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/CRV:2.3,4.3/rA:40OCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s11;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s1;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3883353 0.1172447 0.1154784 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= 9316 NPrTT= 45522 LenC2= 7425 LenP2D= 23474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 179 180 180 180 180 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -584.964872998240 -585.090647073780 -0.125774075539 -585.352233741452 -0.261586667672 -585.357674140744 -0.005440399292 -585.363928285233 -0.006254144489 -585.364388492215 -0.000460206982 -585.364412346226 -0.000023854011 -585.364505421120 -0.000093074894 -585.364505518409 -0.000000097290 -585.364505598356 -0.000000079947 -585.364505611600 -0.000000013244 -585.364505614137 -0.000000002537 -585.364505614630 -0.000000000493 -585.364505614637 -0.000000000007 -585.364505615 14 5.820744784999e+02 -3.029979940693e+03 1.027214920899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 939524096 MDV= 767739587 LenX= 767739587 LenY= 767702282 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= 18528 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258729. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 7.62D-15 1.00D-09 XBig12= 1.44D+02 5.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 1.25D+01 9.34D-01. 120 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 5.12D-02 3.20D-02. 118 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 1.07D-05 3.34D-04. 44 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 3.41D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 8.35D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 525 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.657 7.266 135.622 2.085 4.449 121.676 209.156 15.372 234.409 8.891 10.757 215.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1734.800S 2017-10-10T08:46:07.000+02:00 -18.75419 -9.95197 -9.90674 -9.89445 -9.89390 -9.89232 -9.88931 -9.88665 -9.88554 -9.88522 -9.88426 -9.88353 -9.88304 -9.87731 -0.92291 -0.73371 -0.72250 -0.70801 -0.68988 -0.66475 -0.63476 -0.60096 -0.56409 -0.53228 -0.51820 -0.50999 -0.50633 -0.50214 -0.43309 -0.42772 -0.41675 -0.41371 -0.40050 -0.39398 -0.37573 -0.37411 -0.36650 -0.35486 -0.34417 -0.33706 -0.33404 -0.32475 -0.31183 -0.30747 -0.29778 -0.29180 -0.28971 -0.28186 -0.27841 -0.27514 -0.27252 -0.26989 -0.26953 -0.25368 -0.23194 -0.21498 -0.02828 0.04271 0.08335 0.08591 0.09134 0.09408 0.10067 0.10901 0.11417 0.12256 0.13192 0.13846 0.13892 0.14365 0.14875 0.15268 0.15639 0.15875 0.16413 0.17003 0.17671 0.17954 0.18061 0.18334 0.18914 0.19467 0.19721 0.19811 0.20034 0.20394 0.21826 0.22369 0.22935 0.23100 0.23739 0.23961 0.24647 0.25305 0.26633 0.26784 0.28080 0.28741 0.29731 0.30540 0.30736 0.30982 0.31345 0.31475 0.32699 0.33502 0.34520 0.35180 0.36158 0.37198 0.37424 0.37884 0.38239 0.38753 0.40396 0.41758 0.42159 0.42411 0.45140 0.46244 0.46690 0.46834 0.48725 0.49720 0.50416 0.51092 0.52578 0.52888 0.55168 0.55480 0.56497 0.58163 0.61122 0.62832 0.68155 0.73708 0.79861 0.83165 0.83934 0.84539 0.86711 0.88239 0.89690 0.92624 0.94994 0.96225 0.97198 0.97428 0.98559 0.99468 1.00935 1.01288 1.02269 1.03079 1.04794 1.08291 1.08598 1.10114 1.10525 1.13004 1.13476 1.14041 1.16711 1.16976 1.17391 1.18051 1.18513 1.19686 1.21349 1.22709 1.24299 1.30687 1.31645 1.36505 1.38850 1.47055 1.55683 1.68759 22.40387 22.48740 22.53652 22.56882 22.59172 22.61692 22.64039 22.65871 22.67258 22.68084 22.68620 22.69355 22.69451 41.51076 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 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 H H -0.441103 -0.384067 -0.386366 -0.382115 -0.370978 -0.372632 -0.388840 -0.353340 -0.411579 -0.356637 -0.136211 -0.696476 -0.100527 -0.582958 0.194139 0.192547 0.193380 0.194161 0.192869 0.191677 0.195360 0.190465 0.189978 0.189041 0.182953 0.218757 0.187385 0.188081 0.188117 0.223572 0.194642 0.194949 0.233818 0.209581 0.215128 0.209771 0.210869 0.330743 0.216836 0.235012 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 O C C C C C C C C C C C C C -0.110360 0.002619 0.001175 0.002431 0.014846 0.006387 0.012869 0.022126 0.000110 0.032954 0.097607 -0.061996 0.110342 -0.131110 0.00000 -6.62263983e-01 2.31433467e-01 -4.77665139e-01 1.78656906e+02 7.26634912e+00 1.35622389e+02 2.08458337e+00 4.44934977e+00 1.21676084e+02 -8.5624 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