Gaussian 09 GINC-KIMIK2033 CBGUSER 000026629 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16772.inp" -scrdir="/scratch/" chk=000026629.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026629 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 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 10 12 12 18 40 41 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 14 15 16 36 17 37 18 38 18 39 1.4208 1.3622 1.2212 1.4104 1.0113 1.0113 1.5315 1.5304 1.097 1.0971 1.5302 1.0973 1.0971 1.5279 1.0966 1.0966 1.5296 1.0966 1.0968 1.5221 1.0973 1.0973 1.5204 1.0962 1.0962 1.0965 1.0964 1.0947 1.0947 1.0945 1.4848 1.3798 1.38 1.395 1.086 1.3948 1.0859 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 18 18 40 5 5 5 6 6 19 4 4 4 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 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 40 41 41 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 8 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17 116.0762 120.0309 120.0391 119.9288 113.4324 109.0229 108.9513 109.4129 109.0493 106.7554 113.4407 108.795 109.1531 109.0971 109.3917 106.7445 111.2263 109.3682 109.5873 109.7623 109.6256 107.1821 111.1991 109.5751 109.4372 109.8556 109.5189 107.166 111.6626 110.2399 110.295 109.4054 109.215 105.8501 111.488 109.8241 109.905 109.2512 109.0375 107.2335 108.8635 109.4091 109.4611 109.994 110.0115 109.0871 110.986 111.0093 110.2628 108.3103 108.0858 108.0807 125.9505 110.7879 123.2616 118.9059 118.909 122.1851 118.9014 121.7731 119.3251 118.9076 122.5153 118.5715 120.0061 119.3028 120.6911 120.0057 119.314 120.68 120.014 119.9919 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 40 40 41 41 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 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 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 31 32 2 13 16 17 16 17 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 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 3 17 3 17 3 16 3 16 -179.9992 59.7702 -59.7161 -0.0025 -179.9396 -0.2309 179.8513 -179.8399 0.2424 176.9589 55.3413 -60.7861 -60.8596 177.5228 61.3954 55.2955 -66.322 177.5505 -179.0484 59.5507 -57.672 58.9871 -62.4139 -179.6366 -57.4398 -178.8407 63.9365 -177.0551 61.3055 -55.9308 -55.6066 -177.2459 65.5177 60.8224 -60.8169 -178.0533 -178.3128 59.8519 -56.6816 -57.1424 -178.9777 64.4889 60.3332 -61.5021 -178.0355 178.4449 -60.3182 57.4227 -60.0794 61.1575 178.8984 57.3685 178.6054 -63.6537 -179.3511 -59.4826 60.7062 -57.0358 62.8327 -176.9785 58.3955 178.264 -61.5472 60.165 -60.3497 179.9034 -61.4049 178.0804 58.3335 -178.3078 61.1775 -58.5694 149.944 -30.1153 -29.9951 149.9456 179.9491 -0.2629 0.0104 179.7984 -179.9359 -0.8083 0.0027 179.1304 -0.0117 179.9716 -179.805 0.1783 -0.0146 179.8039 -179.177 0.6415 -179.9178 0.0 0.0992 -179.983 179.9311 0.0133 0.115 -179.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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= 11935 NPrTT= 59787 LenC2= 8933 LenP2D= 28061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.55D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00180 0.00356 0.00365 0.00381 0.00390 0.00464 0.00499 0.00680 0.01555 0.01563 0.01890 0.01985 0.02099 0.02160 0.02171 0.02179 0.02214 0.02261 0.02294 0.02319 0.03455 0.03463 0.03492 0.03523 0.03550 0.03678 0.04772 0.04810 0.04814 0.04833 0.04873 0.04914 0.05354 0.05545 0.05609 0.05647 0.06080 0.08231 0.08390 0.08436 0.08445 0.08454 0.08464 0.11199 0.12071 0.12220 0.12275 0.12293 0.12295 0.12334 0.13584 0.15388 0.15959 0.15999 0.16000 0.16002 0.16003 0.16020 0.16030 0.16058 0.18957 0.21807 0.21907 0.21911 0.21927 0.21957 0.22026 0.22368 0.22993 0.23817 0.25006 0.25059 0.25229 0.26559 0.28511 0.29314 0.29401 0.29442 0.29571 0.29940 0.30185 0.30780 0.33912 0.33977 0.33993 0.34003 0.34006 0.34027 0.34045 0.34058 0.34069 0.34073 0.34080 0.34098 0.34108 0.34166 0.34279 0.34298 0.34328 0.35016 0.35151 0.35266 0.35510 0.35899 0.40980 0.42500 0.43584 0.44372 0.45733 0.45757 0.46247 0.46500 0.48883 0.50444 0.52646 0.92479 RFO step: Lambda=-5.08230028D-09. 1 2 0.00057413 0.00000025 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.81343 2.65757 2.38167 2.62834 1.92002 1.92002 2.92012 2.91987 2.09765 2.09776 2.92020 2.09815 2.09816 2.92271 2.09777 2.09762 2.92123 2.09824 2.09829 2.88913 2.09250 2.09251 2.91786 2.09623 2.09624 2.09109 2.09039 2.09105 2.09109 2.08938 2.79570 2.68674 2.68675 2.64863 2.06979 2.65104 2.06676 2.70007 2.07265 2.69960 2.07280 2.01613 2.10990 2.11004 2.06325 1.97603 1.90801 1.90703 1.90672 1.90759 1.85453 1.97808 1.90692 1.90761 1.90643 1.90686 1.85383 1.96958 1.90575 1.90602 1.91283 1.91108 1.85505 1.97791 1.90817 1.90856 1.90590 1.90545 1.85372 1.95025 1.91669 1.91826 1.90551 1.90489 1.86625 1.97238 1.90508 1.90496 1.91219 1.91139 1.85408 1.87143 1.89500 1.89765 1.95726 1.95846 1.88251 1.93711 1.93677 1.94694 1.87769 1.88133 1.88121 2.13053 1.95987 2.19279 2.06931 2.14145 2.07242 2.11156 2.06448 2.10714 2.10784 2.07566 2.09968 2.09956 2.09582 2.08780 2.10233 2.09484 2.08601 2.10534 2.10519 2.07266 -3.10429 1.06068 -0.98312 0.00801 -3.13283 0.00006 3.14143 -3.14096 0.00042 -3.13306 1.01990 -1.00179 -1.00308 -3.13331 1.12819 1.01973 -1.11049 -3.13218 -3.12256 1.02882 -0.99280 1.02992 -1.10189 -3.12351 -0.99248 -3.12429 1.13728 -3.13436 1.01848 -1.00432 -1.00387 -3.13421 1.12617 1.01714 -1.11320 -3.13601 -3.11893 1.04703 -1.00142 -0.99110 -3.10833 1.12641 1.03735 -1.07987 -3.12833 -3.14105 -1.00866 1.01084 -1.00945 1.12295 -3.14074 1.01036 -3.14043 -1.12094 -3.11672 -1.03816 1.08394 -0.99304 1.08552 -3.07555 1.04123 3.11979 -1.04129 1.04294 -1.04401 3.14125 -1.08547 3.11077 1.01285 -3.11256 1.08368 -1.01425 -3.13505 0.00911 0.00733 -3.13169 -3.13899 0.00223 0.00014 3.14136 3.13833 -0.00242 -0.00069 -3.14144 0.00066 -3.14139 -3.14055 0.00059 0.00045 -3.14072 3.14118 0.00002 3.14048 -0.00090 -0.00066 3.14114 -3.14103 0.00035 0.00014 3.14152 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00008 0.00002 2.81336 2.65752 2.38166 2.62836 1.92002 1.92002 2.92012 2.91987 2.09765 2.09776 2.92020 2.09815 2.09816 2.92270 2.09776 2.09764 2.92125 2.09824 2.09829 2.88916 2.09251 2.09251 2.91786 2.09623 2.09624 2.09110 2.09039 2.09105 2.09110 2.08938 2.79575 2.68674 2.68674 2.64865 2.06979 2.65106 2.06676 2.70007 2.07265 2.69960 2.07280 2.01616 2.10989 2.11003 2.06327 1.97595 1.90804 1.90705 1.90673 1.90760 1.85453 1.97813 1.90690 1.90760 1.90642 1.90684 1.85383 1.96964 1.90573 1.90600 1.91280 1.91108 1.85506 1.97787 1.90818 1.90858 1.90591 1.90546 1.85373 1.95017 1.91670 1.91829 1.90555 1.90488 1.86627 1.97240 1.90506 1.90495 1.91220 1.91138 1.85409 1.87146 1.89500 1.89769 1.95719 1.95844 1.88253 1.93714 1.93675 1.94692 1.87769 1.88132 1.88121 2.13052 1.95987 2.19280 2.06929 2.14148 2.07241 2.11157 2.06448 2.10713 2.10784 2.07567 2.09968 2.09956 2.09581 2.08781 2.10234 2.09483 2.08602 2.10535 2.10519 2.07265 -3.10330 1.06172 -0.98212 0.00797 -3.13286 -0.00010 3.14122 -3.14094 0.00038 -3.13314 1.01982 -1.00186 -1.00317 -3.13340 1.12810 1.01968 -1.11055 -3.13224 -3.12269 1.02870 -0.99291 1.02980 -1.10200 -3.12361 -0.99263 -3.12442 1.13715 -3.13421 1.01865 -1.00417 -1.00371 -3.13404 1.12632 1.01728 -1.11305 -3.13587 -3.11966 1.04630 -1.00220 -0.99184 -3.10907 1.12562 1.03661 -1.08062 -3.12912 -3.14111 -1.00869 1.01080 -1.00952 1.12289 -3.14080 1.01030 -3.14047 -1.12098 -3.11687 -1.03833 1.08375 -0.99320 1.08534 -3.07576 1.04111 3.11965 -1.04146 1.04305 -1.04391 3.14137 -1.08536 3.11087 1.01296 -3.11247 1.08376 -1.01415 -3.13491 0.00928 0.00747 -3.13152 -3.13895 0.00227 0.00015 3.14136 3.13825 -0.00249 -0.00073 -3.14147 0.00069 -3.14134 -3.14052 0.00064 0.00048 -3.14070 3.14121 0.00003 3.14039 -0.00094 -0.00077 3.14110 -3.14097 0.00036 0.00021 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000003 0.002722 0.000574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296812e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 10 12 12 18 40 41 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 31 32 33 34 35 13 14 15 16 36 17 37 18 38 18 39 1.4888 1.4063 1.2603 1.3909 1.016 1.016 1.5453 1.5451 1.11 1.1101 1.5453 1.1103 1.1103 1.5466 1.1101 1.11 1.5458 1.1103 1.1104 1.5289 1.1073 1.1073 1.5441 1.1093 1.1093 1.1066 1.1062 1.1065 1.1066 1.1057 1.4794 1.4218 1.4218 1.4016 1.0953 1.4029 1.0937 1.4288 1.0968 1.4286 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 18 18 40 5 5 5 6 6 19 4 4 4 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 1 1 1 8 8 31 9 9 9 33 33 34 1 1 2 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 3 3 16 1 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 40 41 41 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 8 31 32 31 32 32 33 34 35 34 35 35 2 13 13 14 15 15 16 36 36 17 37 37 18 38 38 18 39 39 16 17 17 115.5155 120.8883 120.8963 118.2154 113.2181 109.3211 109.2647 109.2467 109.2969 106.2565 113.3358 109.2582 109.2978 109.2306 109.2548 106.2167 112.8485 109.1917 109.2068 109.5969 109.4967 106.2867 113.3261 109.3302 109.3526 109.2003 109.1742 106.2106 111.7412 109.8185 109.9081 109.1778 109.1421 106.9285 113.0088 109.1528 109.1463 109.5604 109.5148 106.2308 107.2248 108.5754 108.7276 112.1426 112.2114 107.8599 110.9885 110.9685 111.5513 107.5836 107.792 107.7851 122.0702 112.2922 125.6376 118.5628 122.6963 118.7407 120.9837 118.286 120.7303 120.7701 118.9268 120.3031 120.296 120.0817 119.6223 120.4548 120.0254 119.5198 120.6269 120.6184 118.7547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 12 12 12 10 10 40 40 41 41 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 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 1 1 2 2 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 14 14 38 38 15 15 39 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 18 18 18 18 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 31 32 2 13 16 17 16 17 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 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 14 15 14 15 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 3 17 3 17 3 16 3 -177.8627 60.7725 -56.3286 0.4588 -179.4979 0.0032 179.9908 -179.9637 0.0239 -179.5113 58.4358 -57.3985 -57.4723 -179.5252 64.6405 58.4263 -63.6266 -179.4609 -178.9095 58.9471 -56.8833 59.01 -63.1334 -178.9638 -56.8651 -179.0085 65.1611 -179.5856 58.3548 -57.5432 -57.5174 -179.577 64.5251 58.2777 -63.7819 -179.6799 -178.7013 59.9907 -57.377 -56.7859 -178.0939 64.5384 59.4358 -61.8722 -179.2399 -179.969 -57.7918 57.9168 -57.837 64.3402 -179.9512 57.8891 -179.9337 -64.2251 -178.5751 -59.4825 62.1054 -56.8967 62.1959 -176.2163 59.6581 178.7507 -59.6614 59.7558 -59.8173 179.9804 -62.1928 178.2341 58.0318 -178.3368 62.0901 -58.1122 -179.6249 0.5222 0.4202 -179.4327 -179.851 0.1277 0.0079 179.9866 179.813 -0.1384 -0.0397 -179.9911 0.0379 -179.9882 -179.9402 0.0337 0.0256 -179.9498 179.9763 0.0009 179.9362 -0.0517 -0.0378 179.9743 -179.9677 0.0201 0.0078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302204 0.000000 6.269244 6.405990 0.000000 4.918432 6.584172 10.796024 0.000000 6.268850 7.691352 12.282186 1.531453 0.000000 3.757968 5.155210 9.920045 1.530418 2.559610 0.000000 7.476701 9.081224 13.248078 2.559544 1.530194 3.928822 0.000000 2.394624 4.214889 8.420288 2.523882 3.905802 1.527930 5.082288 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11.102890 0.000000 6.360894 7.744941 12.587336 1.545259 0.000000 3.825643 5.194372 10.171405 1.545127 2.580271 0.000000 7.587087 9.156401 13.601039 2.582165 1.545305 3.963934 0.000000 2.429406 4.229397 8.657404 2.575916 3.960402 1.546632 5.158055 0.000000 8.924547 10.312231 15.060891 3.965646 2.582513 5.162783 1.545847 6.505944 0.000000 1.488806 2.730775 7.893565 3.930289 5.126093 2.545829 6.474538 1.528863 7.708599 0.000000 10.163686 11.694249 16.119055 5.158917 3.961246 6.504903 2.576764 7.734772 1.544064 9.035517 0.000000 1.406323 1.260328 5.723866 6.290534 7.562208 4.984962 8.865407 3.733118 10.143320 2.449095 11.438478 0.000000 2.396841 2.439240 4.245198 7.386516 8.757693 6.216360 9.965610 4.816355 11.319243 3.763402 12.540320 1.479418 0.000000 3.708439 2.902236 3.726203 8.710687 10.032132 7.462734 11.292785 6.135104 12.608401 4.939738 13.869535 2.494280 1.421762 0.000000 2.782891 3.717887 3.728442 7.387625 8.861664 6.449701 9.910400 4.929793 11.350840 4.271461 12.451161 2.546081 1.421765 2.446794 0.000000 4.853889 4.303235 2.449660 9.833299 11.214543 8.671835 12.408431 7.268651 13.773837 6.195282 14.980218 3.792226 2.457147 1.401595 2.827304 0.000000 4.185755 4.893115 2.449339 8.677426 10.176163 7.813085 11.159160 6.279632 12.627622 5.674271 13.671449 3.826211 2.455661 2.823417 1.402872 2.458895 0.000000 5.064630 5.148709 1.390860 9.838505 11.300185 8.846212 12.367497 7.350347 13.803199 6.524257 14.908351 4.333084 2.854338 2.454892 2.457732 1.428815 1.428568 0.000000 5.127826 6.896499 10.995445 1.110030 2.180605 2.179525 2.808205 2.810622 4.254251 4.219445 5.275211 6.443361 7.439729 8.785915 7.331877 9.847378 8.568998 9.770236 0.000000 5.108414 6.929155 10.946331 1.110088 2.179916 2.180218 2.814800 2.794528 4.253954 4.222869 5.279058 6.446473 7.422918 8.784511 7.280228 9.832479 8.508717 9.729001 1.776051 0.000000 6.545406 7.761455 12.823115 2.179983 1.110291 2.812516 2.179666 4.246431 2.807432 5.248902 4.247831 7.673473 8.918670 10.147744 9.108418 11.363648 10.441840 11.517617 3.095864 2.531585 0.000000 6.555541 7.723465 12.862687 2.180501 1.110296 2.805014 2.179983 4.253111 2.813766 5.239003 4.251836 7.664299 8.927673 10.142989 9.147148 11.371613 10.489195 11.549422 2.539889 3.095763 1.775964 0.000000 4.137043 5.165266 10.501435 2.178856 2.815392 1.110090 4.252529 2.185422 5.286973 2.767658 6.687369 5.136815 6.448825 7.607767 6.828235 8.868878 8.207152 9.154547 2.526724 3.094771 3.150008 2.583092 0.000000 4.133071 5.219455 10.474432 2.178995 2.799417 1.110015 4.247101 2.184072 5.270591 2.787063 6.677955 5.157587 6.449747 7.624485 6.797017 8.872730 8.169441 9.134068 3.094329 2.541495 2.573899 3.111697 1.776392 0.000000 7.672017 9.341121 13.519062 2.815380 2.180993 4.253136 1.110340 5.282896 2.179783 6.655915 2.802797 8.976890 10.008690 11.353812 9.874202 12.423293 11.080958 12.318334 2.584567 3.146777 3.096004 2.533743 4.438935 4.783113 0.000000 7.657083 9.368400 13.473015 2.809398 2.181303 4.254399 1.110365 5.271429 2.179464 6.658936 2.802806 8.979141 9.994000 11.351856 9.830337 12.409090 11.027614 12.280546 3.125539 2.585202 2.538782 3.096461 4.789082 4.449987 1.775987 0.000000 2.633744 4.643210 8.459295 2.826575 4.259080 2.186203 5.296477 1.107306 6.697542 2.162359 7.832108 3.979138 4.867170 6.230088 4.773637 7.261906 6.052305 7.204895 3.168318 2.589867 4.436813 4.795781 3.101721 2.531400 5.492779 5.174941 0.000000 2.656248 4.612035 8.498120 2.807460 4.258223 2.187359 5.281088 1.107311 6.695614 2.161902 7.820283 3.974888 4.881749 6.228994 4.822727 7.272418 6.105148 7.238605 2.586297 3.110440 4.789262 4.465068 2.552085 3.101717 5.170752 5.446016 1.779413 0.000000 9.063931 10.294999 15.292479 4.252645 2.808092 5.277170 2.178379 6.687586 1.109278 7.783145 2.182091 10.219077 11.451136 12.696523 11.575494 13.902073 12.881896 14.008461 4.449941 4.787201 3.125826 2.582650 5.165711 5.439987 2.534037 3.093406 7.050256 6.829599 0.000000 9.051625 10.320383 15.251828 4.248899 2.808971 5.278734 2.178299 6.678833 1.109283 7.786237 2.181505 10.221492 11.438597 12.695145 11.538202 13.889655 12.836058 13.975354 4.784127 4.438534 2.576713 3.137117 5.470010 5.150569 3.093567 2.532780 6.805892 7.040238 1.774508 0.000000 2.119104 2.703296 8.234604 4.271241 5.293559 2.821961 6.707911 2.199361 7.837686 1.106555 9.218931 2.720142 4.082746 5.119498 4.740590 6.416569 6.117139 6.861904 4.801282 4.475397 5.181131 5.456388 3.126905 2.607241 7.058998 6.844753 2.545382 3.101664 7.946623 7.757764 0.000000 2.120785 2.638856 8.240140 4.272763 5.315093 2.843595 6.713590 2.199933 7.858610 1.106186 9.228240 2.689836 4.070262 5.091282 4.756109 6.398756 6.134428 6.863770 4.445943 4.804892 5.512592 5.193837 2.610838 3.191599 6.824803 7.066654 3.101572 2.529334 7.776342 7.989892 1.788554 0.000000 10.267277 11.876382 16.092260 5.319090 4.283993 6.722205 2.843626 7.858456 2.198295 9.204486 1.106535 11.564195 12.615064 13.959150 12.464309 15.033309 13.650108 14.909524 5.201169 5.504039 4.812473 4.473341 6.841958 7.065494 2.616621 3.165121 8.007036 7.787253 2.548873 3.108139 9.513922 9.345926 0.000000 10.256252 11.898142 16.053587 5.316095 4.284311 6.723183 2.843810 7.850898 2.198060 9.206864 1.106559 11.566137 12.603542 13.957741 12.429599 15.021704 13.606806 14.878349 5.491823 5.201922 4.472602 4.816386 7.075554 6.843308 3.165305 2.616812 7.791441 7.973880 3.108385 2.547230 9.355366 9.525105 1.785693 0.000000 11.092524 12.516701 17.136600 6.098936 4.781027 7.359530 3.540288 8.665683 2.204728 9.904634 1.105653 12.332596 13.481746 14.787848 13.449849 15.931381 14.692231 15.907160 6.266314 6.267301 4.935305 4.941132 7.468025 7.453471 3.819370 3.819399 8.798435 8.793649 2.530153 2.529957 10.032494 10.050213 1.787336 1.787276 0.000000 4.050079 2.562835 4.621144 8.942505 10.164297 7.585540 11.507950 6.398203 12.745826 5.042302 14.074688 2.669220 2.167238 1.095285 3.431718 2.175553 3.918502 3.453242 9.084418 9.104406 10.218607 10.193298 7.623713 7.662340 11.620311 11.637271 6.607527 6.587349 12.768337 12.784277 5.089700 5.042447 14.205214 14.219351 14.944606 0.000000 2.418291 4.024041 4.616611 6.515858 8.024548 5.723832 8.988625 4.178885 10.459653 3.826552 11.502884 2.764947 2.172969 3.434687 1.093681 3.920922 2.170834 3.451043 6.420797 6.347996 8.320173 8.374476 6.194919 6.145199 8.926058 8.866595 3.926557 4.001250 10.731030 10.681638 4.405727 4.438709 11.496460 11.450304 12.521615 4.327714 0.000000 5.830999 4.964333 2.690542 10.832254 12.181819 9.619862 13.412809 8.258714 14.752663 7.106219 15.988311 4.663686 3.449637 2.169909 3.924104 1.096800 3.454226 2.189448 10.864617 10.859402 12.302429 12.301460 9.766721 9.780061 13.442201 13.436494 8.286031 8.287745 14.851557 14.846716 7.261710 7.235849 16.053346 16.048735 16.923349 2.511049 5.017717 0.000000 4.826722 5.854992 2.688370 8.910858 10.441279 8.212779 11.300471 6.667249 12.805840 6.288370 13.752724 4.713728 3.448493 3.920292 2.170518 3.453642 1.096876 2.188173 8.734766 8.653007 10.757285 10.822878 8.681442 8.626082 11.169129 11.096278 6.332628 6.403223 13.119861 13.057784 6.789047 6.819009 13.687941 13.628441 14.802646 5.015368 2.503580 4.362370 0.000000 7.141698 6.945540 1.016031 11.939446 13.401780 10.940196 14.463799 9.450272 15.903943 8.582771 16.999081 6.298784 4.846188 4.057011 4.554548 2.664462 3.374228 2.101842 11.855336 11.816498 13.610163 13.640819 11.223853 11.206229 14.399556 14.362442 9.295058 9.324555 16.106483 16.073407 8.869605 8.867345 16.986486 16.955064 18.003193 4.783628 5.511632 2.471682 3.701699 0.000000 6.835243 7.217164 1.016030 11.286102 12.800572 10.471283 13.722997 8.933344 15.214241 8.323334 16.197976 6.313342 4.845683 4.551913 4.058466 3.374585 2.664272 2.101923 11.128923 11.063905 13.075926 13.129783 10.860999 10.820264 13.600446 13.539461 8.658864 8.710559 15.493229 15.439659 8.718208 8.733878 16.137028 16.085586 17.239548 5.515068 4.776803 3.703852 2.469385 1.743780 0.000000 1.4525640 0.0821040 0.0780226 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= 211 211 211 211 211 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= 11935 NPrTT= 59787 LenC2= 8805 LenP2D= 27667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 208 208 208 208 208 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.106646254260 -789.175830927657 -0.069184673397 -789.418177357363 -0.242346429706 -788.196571085728 1.221606271635 -789.418630985530 -1.222059899802 -789.555179423470 -0.136548437940 -789.556250079955 -0.001070656484 -789.556633818350 -0.000383738395 -789.556684064651 -0.000050246301 -789.556775984233 -0.000091919583 -789.556774971796 0.000001012437 -789.556776364593 -0.000001392797 -789.556776358628 0.000000005965 -789.556776395742 -0.000000037114 -789.556776398825 -0.000000003083 -789.556776398969 -0.000000000144 -789.556776398961 0.000000000008 -789.556776398972 -0.000000000010 -789.556776399 18 7.866627703808e+02 -4.219629954810e+03 1.453334168237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01606208e-01 1.30483844e+00 -1.33391686e-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 7 6 6 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 -0.003034214 0.023829232 -0.001500194 0.011259896 -0.055206600 0.001702572 0.012473683 -0.008288678 0.000615584 0.003100781 -0.003573740 -0.000126397 -0.004662730 0.003458598 -0.000518523 -0.000052350 0.006077370 0.000490495 -0.001884469 -0.009668883 0.000515094 -0.005267218 -0.000043651 -0.000019757 -0.000708199 0.005855280 -0.000006215 0.030045647 -0.006972457 0.001559869 0.006744950 -0.000750015 -0.000020514 -0.036963801 0.036128131 -0.002938117 0.041239626 -0.019582240 0.002444495 -0.024774409 -0.006275914 -0.007718947 -0.008742421 0.028501630 0.006951266 -0.003274840 -0.019128119 -0.008326445 0.014259487 0.011115946 0.009497326 -0.034959957 0.023231604 -0.002321336 -0.001553885 0.005689676 0.005720753 -0.001118592 0.005062999 -0.006337224 0.001303920 -0.005859120 -0.005602352 0.001519168 -0.004832453 0.006362259 0.000905752 -0.005323587 0.006320149 0.001299115 -0.005808925 -0.005577923 0.000178424 0.005921485 0.005583470 -0.000840556 0.004971530 -0.006335190 -0.000558465 0.002406072 -0.006369195 -0.000191526 0.003759424 0.006048250 -0.000008012 -0.005335092 0.006029760 -0.001236090 -0.006180598 -0.005049507 0.000362504 -0.007348217 -0.003248023 0.000773012 -0.006838581 0.004602728 0.000526812 0.005467021 0.004904319 -0.000264856 0.004477844 -0.005758701 0.008247802 -0.000752025 -0.000475530 0.003468621 -0.005611604 -0.000045833 0.006207293 -0.001609797 -0.000262148 -0.005963921 -0.000985371 -0.002580669 -0.001870918 0.006098632 0.002135823 -0.003892733 0.000513752 -0.001000298 -0.002092332 0.003409441 0.000654824 0.055206600 0.011248768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.576721031313 -789.576737042809 -0.000016011496 -789.576737053337 -0.000000010528 -789.576737065539 -0.000000012202 -789.576737092570 -0.000000027030 -789.576737093412 -0.000000000842 -789.576737093454 -0.000000000042 -789.576737093438 0.000000000015 -789.576737093 8 7.854592726185e+02 -4.177863978460e+03 1.433290964678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785668 -18.737220 -14.020939 -10.007700 -9.961763 -9.939920 -9.907605 -9.906878 -9.906427 -9.904856 -9.904560 -9.890738 -9.890446 -9.886318 -9.885208 -9.884122 -9.883128 -9.876869 -0.984286 -0.906564 -0.852528 -0.767886 -0.730113 -0.710002 -0.684989 -0.678066 -0.668456 -0.629684 -0.588525 -0.564430 -0.558475 -0.530331 -0.514536 -0.507498 -0.498206 -0.482705 -0.479400 -0.449819 -0.433483 -0.416449 -0.397855 -0.393760 -0.392607 -0.379562 -0.375526 -0.371675 -0.369131 -0.367311 -0.351252 -0.348969 -0.336889 -0.336575 -0.320543 -0.313389 -0.312375 -0.302773 -0.290774 -0.288459 -0.282729 -0.276460 -0.275412 -0.270961 -0.269929 -0.261223 -0.238420 -0.226816 -0.209192 -0.182555 -0.062189 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85928 0.94816 0.90519 0.97045 1.18053 1.26499 0.17116 0.39288 0.46868 1.13252 0.85918 0.97309 0.85913 1.30507 1.04305 1.03002 0.45482 0.22149 0.39306 1.15903 0.83141 0.81206 0.75650 0.96053 0.97586 1.21818 0.19792 0.21189 0.56190 1.17431 0.81422 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0.194254 0.188062 0.187694 0.210190 0.210160 0.195229 0.195126 0.222580 0.224850 0.209719 0.209623 0.215371 0.265223 0.265286 0.220507 0.218705 0.310407 0.309929 0.00000 -8.95755271e-01 1.41938709e+00 5.73034764e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2768 3.6077 0.0146 4.2661 -66.1323 -109.5675 -112.7809 -17.5350 -0.2686 -0.3169 30.0279 -13.4072 -16.6207 -17.5350 -0.2686 -0.3169 -495.1753 36.5428 8.1970 -72.1826 77.9911 3.1368 -2.9095 -9.6424 2.9423 -0.2612 -13961.0981 -977.9016 -170.8974 -726.5726 -17.5591 -224.6740 -11.8113 -5.1915 -4.8752 -2709.7467 -2979.3487 -196.3894 -8.8057 -3.1554 21.3892 0 -789.5767371 7.301E-9 6.143E-6 22.3250081,-9.9679606,-12.3570475,-13.0368518,-0.1996813,-0.235638 C01 [X(C15H23N1O2)] -0.8957553 1.4193871 0.0057303 @ 0.000011049 -0.000030972 -0.000005186 0.000003506 0.000004834 -0.000011705 -0.000002753 0.000002849 0.000007408 0.000002613 0.000002024 -0.000002286 -0.000002682 -0.000003265 -0.000000674 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-0.000005330 -0.000004459 0.000001420 -0.000004595 0.000006800 -0.000001849 0.000002951 0.000006207 0.000000316 -0.000001744 0.000002179 -0.000000663 0.000000460 -0.000009689 0.000000404 -0.000000077 0.000005695 -0.000000012 -0.000000320 -0.000002857 0.000000864 0.000001493 0.000010647 0.000001181 -0.000000661 -0.000000598 0.000001797 0.000000519 0.000008760 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000026629 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20162.inp" -scrdir="/scratch/" chk=000026629-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 000026629 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 14 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000050 0.000013 0.056527 0.017458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.792147e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1169.5369911246 226 524 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334168 0.000000 6.422813 6.514108 0.000000 5.005085 6.645178 11.102890 0.000000 6.360895 7.744942 12.587337 1.545259 0.000000 3.825644 5.194373 10.171406 1.545127 2.580271 0.000000 7.587088 9.156401 13.601039 2.582165 1.545305 3.963934 0.000000 2.429406 4.229398 8.657404 2.575916 3.960402 1.546633 5.158055 0.000000 8.924548 10.312232 15.060891 3.965646 2.582514 5.162783 1.545847 6.505944 0.000000 1.488806 2.730775 7.893565 3.930289 5.126094 2.545830 6.474539 1.528863 7.708600 0.000000 10.163687 11.694250 16.119055 5.158917 3.961247 6.504903 2.576764 7.734772 1.544064 9.035517 0.000000 1.406323 1.260328 5.723866 6.290535 7.562208 4.984963 8.865408 3.733119 10.143320 2.449095 11.438478 0.000000 2.396841 2.439240 4.245198 7.386516 8.757694 6.216360 9.965610 4.816355 11.319243 3.763401 12.540320 1.479418 0.000000 3.708438 2.902235 3.726203 8.710687 10.032131 7.462735 11.292785 6.135104 12.608401 4.939737 13.869535 2.494279 1.421762 0.000000 2.782891 3.717887 3.728443 7.387625 8.861664 6.449701 9.910400 4.929793 11.350840 4.271460 12.451161 2.546082 1.421765 2.446794 0.000000 4.853888 4.303234 2.449660 9.833299 11.214543 8.671835 12.408431 7.268651 13.773837 6.195282 14.980218 3.792225 2.457146 1.401594 2.827304 0.000000 4.185755 4.893115 2.449339 8.677427 10.176163 7.813085 11.159160 6.279633 12.627623 5.674271 13.671450 3.826212 2.455661 2.823417 1.402872 2.458894 0.000000 5.064630 5.148709 1.390860 9.838505 11.300185 8.846213 12.367497 7.350347 13.803200 6.524256 14.908351 4.333084 2.854338 2.454891 2.457732 1.428816 1.428568 0.000000 5.127826 6.896499 10.995445 1.110029 2.180605 2.179525 2.808204 2.810622 4.254251 4.219445 5.275210 6.443362 7.439730 8.785915 7.331877 9.847377 8.568998 9.770236 0.000000 5.108415 6.929156 10.946331 1.110089 2.179916 2.180218 2.814800 2.794528 4.253954 4.222869 5.279057 6.446474 7.422918 8.784511 7.280228 9.832479 8.508718 9.729001 1.776050 0.000000 6.545407 7.761456 12.823116 2.179983 1.110291 2.812515 2.179666 4.246432 2.807433 5.248903 4.247831 7.673474 8.918670 10.147744 9.108418 11.363648 10.441841 11.517618 3.095864 2.531585 0.000000 6.555542 7.723465 12.862687 2.180500 1.110296 2.805014 2.179983 4.253111 2.813766 5.239003 4.251836 7.664300 8.927673 10.142989 9.147148 11.371612 10.489196 11.549422 2.539888 3.095762 1.775964 0.000000 4.137043 5.165266 10.501435 2.178855 2.815392 1.110089 4.252529 2.185422 5.286973 2.767658 6.687369 5.136815 6.448825 7.607767 6.828235 8.868877 8.207152 9.154547 2.526724 3.094771 3.150009 2.583093 0.000000 4.133071 5.219455 10.474433 2.178996 2.799417 1.110015 4.247101 2.184073 5.270591 2.787064 6.677955 5.157587 6.449747 7.624485 6.797017 8.872730 8.169442 9.134068 3.094329 2.541495 2.573899 3.111698 1.776392 0.000000 7.672018 9.341122 13.519062 2.815380 2.180993 4.253136 1.110340 5.282895 2.179784 6.655915 2.802797 8.976891 10.008690 11.353812 9.874201 12.423293 11.080958 12.318333 2.584567 3.146776 3.096005 2.533743 4.438935 4.783113 0.000000 7.657084 9.368401 13.473015 2.809398 2.181303 4.254399 1.110365 5.271428 2.179464 6.658936 2.802806 8.979142 9.994000 11.351856 9.830337 12.409089 11.027615 12.280546 3.125539 2.585202 2.538782 3.096461 4.789082 4.449987 1.775988 0.000000 2.633745 4.643210 8.459296 2.826575 4.259080 2.186203 5.296477 1.107305 6.697542 2.162359 7.832108 3.979138 4.867170 6.230087 4.773637 7.261905 6.052306 7.204895 3.168318 2.589867 4.436813 4.795781 3.101721 2.531400 5.492779 5.174941 0.000000 2.656249 4.612036 8.498121 2.807459 4.258223 2.187359 5.281088 1.107311 6.695614 2.161902 7.820283 3.974889 4.881750 6.228994 4.822727 7.272418 6.105148 7.238605 2.586297 3.110440 4.789262 4.465068 2.552084 3.101717 5.170752 5.446016 1.779413 0.000000 9.063932 10.295000 15.292479 4.252644 2.808092 5.277170 2.178380 6.687586 1.109278 7.783145 2.182091 10.219078 11.451136 12.696523 11.575494 13.902073 12.881896 14.008461 4.449941 4.787200 3.125826 2.582650 5.165712 5.439987 2.534037 3.093406 7.050255 6.829599 0.000000 9.051625 10.320383 15.251828 4.248898 2.808970 5.278734 2.178298 6.678833 1.109282 7.786237 2.181506 10.221492 11.438597 12.695144 11.538201 13.889654 12.836058 13.975354 4.784126 4.438533 2.576713 3.137117 5.470009 5.150569 3.093567 2.532780 6.805892 7.040237 1.774507 0.000000 2.119104 2.703297 8.234605 4.271240 5.293559 2.821961 6.707910 2.199361 7.837686 1.106556 9.218931 2.720142 4.082746 5.119498 4.740590 6.416569 6.117139 6.861904 4.801282 4.475397 5.181131 5.456388 3.126905 2.607241 7.058998 6.844753 2.545381 3.101664 7.946623 7.757763 0.000000 2.120784 2.638856 8.240140 4.272763 5.315093 2.843595 6.713591 2.199934 7.858611 1.106186 9.228241 2.689836 4.070262 5.091282 4.756109 6.398755 6.134428 6.863770 4.445944 4.804892 5.512593 5.193837 2.610839 3.191600 6.824804 7.066655 3.101572 2.529334 7.776342 7.989892 1.788554 0.000000 10.267278 11.876383 16.092261 5.319090 4.283994 6.722205 2.843626 7.858456 2.198295 9.204487 1.106536 11.564195 12.615064 13.959150 12.464309 15.033309 13.650108 14.909524 5.201169 5.504038 4.812473 4.473341 6.841959 7.065495 2.616621 3.165121 8.007036 7.787253 2.548874 3.108140 9.513922 9.345926 0.000000 10.256252 11.898143 16.053587 5.316095 4.284311 6.723183 2.843810 7.850898 2.198060 9.206864 1.106559 11.566138 12.603542 13.957740 12.429599 15.021704 13.606807 14.878349 5.491823 5.201921 4.472602 4.816386 7.075554 6.843308 3.165305 2.616812 7.791441 7.973880 3.108384 2.547230 9.355365 9.525105 1.785693 0.000000 11.092525 12.516702 17.136601 6.098936 4.781027 7.359530 3.540289 8.665684 2.204728 9.904635 1.105654 12.332597 13.481747 14.787848 13.449850 15.931381 14.692231 15.907161 6.266314 6.267301 4.935305 4.941133 7.468026 7.453471 3.819371 3.819400 8.798436 8.793649 2.530154 2.529957 10.032494 10.050213 1.787337 1.787277 0.000000 4.050078 2.562835 4.621144 8.942504 10.164297 7.585540 11.507950 6.398204 12.745826 5.042301 14.074688 2.669219 2.167237 1.095285 3.431718 2.175552 3.918501 3.453242 9.084418 9.104406 10.218607 10.193298 7.623713 7.662341 11.620310 11.637271 6.607527 6.587349 12.768337 12.784276 5.089701 5.042446 14.205214 14.219351 14.944606 0.000000 2.418291 4.024041 4.616611 6.515858 8.024548 5.723833 8.988625 4.178885 10.459654 3.826552 11.502885 2.764948 2.172969 3.434686 1.093680 3.920921 2.170833 3.451042 6.420798 6.347997 8.320174 8.374476 6.194919 6.145200 8.926058 8.866595 3.926557 4.001251 10.731031 10.681638 4.405727 4.438709 11.496461 11.450304 12.521616 4.327713 0.000000 5.830999 4.964333 2.690542 10.832255 12.181819 9.619863 13.412809 8.258714 14.752664 7.106219 15.988312 4.663686 3.449638 2.169909 3.924105 1.096801 3.454227 2.189449 10.864618 10.859403 12.302429 12.301461 9.766721 9.780061 13.442201 13.436495 8.286031 8.287746 14.851557 14.846716 7.261711 7.235849 16.053347 16.048735 16.923350 2.511049 5.017717 0.000000 4.826722 5.854992 2.688370 8.910858 10.441279 8.212780 11.300471 6.667249 12.805840 6.288370 13.752724 4.713729 3.448493 3.920292 2.170518 3.453643 1.096876 2.188173 8.734767 8.653008 10.757285 10.822878 8.681442 8.626082 11.169129 11.096278 6.332628 6.403223 13.119861 13.057784 6.789047 6.819009 13.687941 13.628441 14.802647 5.015368 2.503580 4.362371 0.000000 7.141697 6.945540 1.016030 11.939446 13.401780 10.940196 14.463798 9.450272 15.903943 8.582770 16.999081 6.298783 4.846187 4.057010 4.554548 2.664462 3.374228 2.101842 11.855336 11.816498 13.610163 13.640819 11.223852 11.206229 14.399556 14.362442 9.295057 9.324555 16.106483 16.073406 8.869605 8.867344 16.986486 16.955064 18.003193 4.783627 5.511632 2.471682 3.701700 0.000000 6.835243 7.217164 1.016030 11.286102 12.800572 10.471283 13.722997 8.933344 15.214241 8.323334 16.197975 6.313342 4.845682 4.551913 4.058466 3.374586 2.664272 2.101923 11.128923 11.063905 13.075926 13.129782 10.860998 10.820264 13.600446 13.539461 8.658863 8.710559 15.493229 15.439659 8.718208 8.733877 16.137028 16.085586 17.239549 5.515067 4.776802 3.703853 2.469384 1.743780 0.000000 C15H23NO2 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 0 226.16599999999988 AuxInfo=1/0/N:11,9,7,5,4,6,8,14,15,16,17,10,13,18,12,3,2,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.1/rA:41OO1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;s13;s13;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4525639 0.0821040 0.0780226 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= 11935 NPrTT= 59787 LenC2= 8805 LenP2D= 27667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 6.03D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 207 208 208 208 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.153865918371 -789.297720458165 -0.143854539794 -789.392402331580 -0.094681873415 -788.605304718218 0.787097613362 -789.505901299735 -0.900596581517 -789.562913055834 -0.057011756099 -789.576055013437 -0.013141957603 -789.576485648627 -0.000430635191 -789.576568621059 -0.000082972432 -789.576576260397 -0.000007639338 -789.576725030379 -0.000148769982 -789.576724353457 0.000000676921 -789.576725357613 -0.000001004155 -789.576725338540 0.000000019073 -789.576725389065 -0.000000050525 -789.576725391110 -0.000000002045 -789.576725391182 -0.000000000072 -789.576725391171 0.000000000011 -789.576725391 18 7.854592779903e+02 -4.177863937542e+03 1.433290943036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 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= 25651 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860266. 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= 25651 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= 1.07D-14 1.00D-09 XBig12= 4.86D+02 1.68D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.64D+02 3.57D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.47D-01 9.75D-02. 121 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.42D-04 2.06D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.52D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.50D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 7.30D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.197 -23.495 178.815 0.542 0.606 106.972 419.239 -61.574 367.410 1.208 2.769 177.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2206.300S 2017-04-28T18:07:17.000+02:00 -18.78567 -18.73722 -14.02094 -10.00770 -9.96176 -9.93992 -9.90761 -9.90688 -9.90643 -9.90486 -9.90456 -9.89074 -9.89045 -9.88632 -9.88521 -9.88412 -9.88313 -9.87687 -0.98429 -0.90656 -0.85253 -0.76789 -0.73011 -0.71000 -0.68499 -0.67807 -0.66846 -0.62968 -0.58852 -0.56443 -0.55847 -0.53033 -0.51454 -0.50750 -0.49821 -0.48271 -0.47940 -0.44982 -0.43348 -0.41645 -0.39786 -0.39376 -0.39261 -0.37956 -0.37553 -0.37168 -0.36913 -0.36731 -0.35125 -0.34897 -0.33689 -0.33658 -0.32054 -0.31339 -0.31237 -0.30277 -0.29077 -0.28846 -0.28273 -0.27646 -0.27541 -0.27096 -0.26993 -0.26122 -0.23842 -0.22682 -0.20919 -0.18255 -0.06219 -0.03617 0.02498 0.04930 0.06387 0.08605 0.09091 0.09296 0.09665 0.10261 0.10552 0.11824 0.12049 0.12891 0.14181 0.14733 0.15403 0.15563 0.15704 0.16111 0.16633 0.16683 0.17054 0.17609 0.18102 0.18384 0.19276 0.19684 0.19779 0.20498 0.21055 0.21292 0.21985 0.22372 0.22732 0.23779 0.24233 0.24408 0.25144 0.25990 0.26746 0.27164 0.28118 0.28346 0.28806 0.29423 0.30599 0.30720 0.30996 0.31199 0.32228 0.32346 0.32496 0.33268 0.35005 0.35369 0.35707 0.35831 0.36714 0.37234 0.37439 0.38171 0.38689 0.39380 0.40129 0.41376 0.41969 0.42067 0.43047 0.43866 0.44489 0.45142 0.45550 0.47844 0.48502 0.49219 0.49467 0.49966 0.50184 0.51221 0.52187 0.53403 0.54223 0.55808 0.56733 0.61018 0.62913 0.63575 0.65996 0.66922 0.70952 0.71767 0.73489 0.74241 0.78504 0.81637 0.83371 0.84052 0.86109 0.87058 0.89154 0.90913 0.92099 0.93355 0.94289 0.95753 0.96602 0.96771 0.98308 0.98620 0.99993 1.01339 1.01928 1.03678 1.05064 1.05430 1.06881 1.08644 1.09562 1.11218 1.11673 1.13516 1.14762 1.16411 1.16678 1.17477 1.19114 1.20205 1.20959 1.23000 1.25341 1.28617 1.31119 1.35782 1.40720 1.43509 1.47132 1.53701 1.69403 1.78569 22.27877 22.48433 22.49212 22.54157 22.57447 22.58124 22.58462 22.61672 22.64654 22.66778 22.67493 22.68352 22.69136 22.71665 22.78201 31.48046 41.53693 41.57709 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 N C C 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 -0.293717 -0.271432 -0.685284 -0.378256 -0.370919 -0.374523 -0.352611 -0.396219 -0.356388 -0.271334 -0.696263 0.178945 0.226457 -0.335513 -0.326788 -0.408059 -0.401123 0.499612 0.193677 0.192966 0.189852 0.190140 0.193891 0.194249 0.188057 0.187690 0.210188 0.210158 0.195231 0.195125 0.222575 0.224849 0.209717 0.209622 0.215370 0.265222 0.265289 0.220505 0.218704 0.310407 0.309929 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 18 O O N C C C C C C C C C C C C C C C -0.293717 -0.271432 -0.064948 0.008386 0.009074 0.013617 0.023136 0.024127 0.033969 0.176091 -0.061554 0.178945 0.226457 -0.070291 -0.061499 -0.187554 -0.182419 0.499612 0.00000 8.96828560e-01 -1.41860999e+00 -1.77650938e-02 2.81196538e+02 -2.34953510e+01 1.78815272e+02 5.41847162e-01 6.05985510e-01 1.06972245e+02 -11.5516 -0.0009 0.0003 0.0014 3.1891 6.9298 15.7091 20.1366 33.4738 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 15.3556 19.2520 33.0768 41.5345 69.7585 73.0062 76.4730 96.7533 102.5108 132.8509 140.9896 141.1106 165.9401 173.3324 227.2131 235.6409 293.5753 297.0287 330.2110 360.8557 384.0050 406.7741 411.2389 415.8275 441.2431 472.7317 508.3592 523.6803 608.1785 633.9168 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