Gaussian 09 GINC-KIMIK2020 CBGUSER 000092869 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,4,5,3,2,1/E:(5,6)(9,10)/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s5;s3;s6;s7s8;s9;s10s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11602.inp" -scrdir="/scratch/" chk=000092869.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 000092869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 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 3 35 3 4 5 6 9 14 7 15 16 8 17 18 10 19 20 11 21 22 11 23 24 12 25 26 13 27 28 29 30 13 31 32 33 34 1.4343 0.9724 1.567 1.5688 1.5508 1.5575 1.5294 1.098 1.5312 1.0977 1.0976 1.5294 1.0935 1.0981 1.529 1.0956 1.0989 1.5229 1.0964 1.095 1.5228 1.0955 1.0963 1.5228 1.0994 1.0975 1.5229 1.0968 1.0988 1.096 1.0971 1.5192 1.0957 1.0977 1.0969 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 7 7 15 2 2 2 8 8 17 2 2 2 10 10 19 4 4 4 11 11 21 5 5 5 11 11 23 3 3 3 12 12 25 6 6 6 13 13 27 7 7 7 8 8 29 9 9 9 13 13 31 10 10 10 12 12 33 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 13 13 13 35 4 5 6 5 6 6 2 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 107.8055 107.6085 111.4048 109.1981 107.464 107.9172 113.0328 110.5067 105.1345 106.2294 117.4098 108.4234 108.5701 114.7422 109.6816 109.8162 107.1566 108.9619 106.1031 113.5174 111.3625 109.5063 108.6548 107.8074 105.635 119.2347 109.9636 108.6781 105.2692 108.4808 104.1708 111.7487 109.1461 110.7081 109.2588 109.759 106.0472 111.5289 110.3734 109.2723 109.673 109.2585 106.6037 115.692 107.6508 110.4048 107.3606 110.7368 104.2675 118.8603 109.6538 106.7064 108.3412 107.6836 104.6683 111.6809 109.7238 109.3396 109.8023 109.3569 106.8127 112.5332 111.3802 107.3828 111.5027 107.4442 106.2242 115.8903 109.5964 107.6734 109.6014 108.5544 104.9394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 35 35 35 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 31 31 31 32 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 12 12 12 12 12 12 12 12 12 3 3 3 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 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 9 14 1 9 14 1 9 14 1 9 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 12 25 26 12 25 26 12 25 26 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 10 33 34 10 33 34 10 33 34 170.4151 -61.9725 53.0091 -58.1172 -178.6449 57.9293 59.4375 -61.0902 175.484 -175.0076 64.4647 -58.9611 171.7671 51.1172 -65.1149 51.6845 -68.9654 174.8025 -70.5096 168.8405 52.6084 -171.0555 65.9342 -50.5257 -53.4134 -176.4237 67.1164 65.5467 -57.4636 -173.9234 -81.55 156.8226 43.3853 161.7555 40.128 -73.3092 43.058 -78.5694 167.9933 175.2744 55.2374 -57.9852 -61.4235 178.5395 65.3169 61.9278 -58.1092 -171.3318 -52.8743 -173.8322 69.8039 69.1566 -51.8013 -168.1652 -176.4492 62.5929 -53.771 57.1527 -65.0254 178.0534 -178.3611 59.4609 -57.4603 -64.3316 173.4903 56.5691 50.7812 -74.5539 172.6204 174.724 49.3888 -63.4368 -74.2489 160.416 47.5903 52.8458 174.8393 -68.3222 173.7382 -64.2683 52.5702 -70.3722 51.6214 168.4598 -55.0965 -177.0449 66.0614 67.4841 -54.4643 -171.358 -176.0053 62.0463 -54.8474 80.0342 -46.0234 -161.9336 -159.771 74.1714 -41.7388 -46.5388 -172.5964 71.4934 24.634 -100.0205 146.3614 150.5992 25.9447 -87.6734 -96.7135 138.632 25.0139 -79.8283 44.8236 158.9148 46.1631 170.815 -75.0938 162.1758 -73.1724 40.9188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7264 LenP2D= 24971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.42D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00416 0.00492 0.00543 0.00604 0.00638 0.00814 0.00861 0.01865 0.01928 0.02166 0.02293 0.03178 0.03425 0.03643 0.03893 0.03975 0.04262 0.04309 0.04475 0.04659 0.04725 0.04760 0.04765 0.04859 0.05060 0.05114 0.05370 0.05457 0.05740 0.05877 0.06100 0.06269 0.06696 0.06974 0.07894 0.08023 0.08153 0.08169 0.08227 0.08425 0.08538 0.08594 0.08876 0.08957 0.09115 0.09289 0.09636 0.09844 0.10750 0.12047 0.12236 0.12558 0.12923 0.13351 0.14479 0.15530 0.15902 0.16776 0.18066 0.19628 0.21097 0.22187 0.25698 0.26291 0.27231 0.27796 0.28043 0.28598 0.29202 0.29269 0.29540 0.29760 0.30194 0.30519 0.31446 0.33755 0.33801 0.33837 0.33858 0.33919 0.33940 0.33950 0.33955 0.33996 0.34015 0.34049 0.34075 0.34093 0.34112 0.34128 0.34185 0.34246 0.34390 0.34419 0.34673 0.35405 0.39216 0.53032 RFO step: Lambda=-8.74128567D-07. 1 2 3 0.00159602 0.00000156 0.00000000 0.00000144 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.81149 1.87113 2.95284 2.96476 2.94144 2.95619 2.91984 2.10957 2.92314 2.08895 2.09870 2.92630 2.09057 2.09268 2.93204 2.09224 2.09889 2.92076 2.09339 2.09664 2.92184 2.09665 2.09354 2.92631 2.10248 2.09409 2.94591 2.09375 2.09568 2.09318 2.09705 2.92151 2.09589 2.09401 2.09492 2.09376 1.89233 1.85865 1.94108 1.89254 1.90206 1.88792 1.97718 1.86428 1.88886 1.89272 2.06390 1.86303 1.88557 1.99430 1.88348 1.89940 1.90224 1.91586 1.86393 1.97762 1.92628 1.87923 1.91192 1.90229 1.86257 2.08713 1.89206 1.87656 1.85631 1.90313 1.83293 1.94117 1.90548 1.93257 1.92600 1.90268 1.85409 1.94257 1.92277 1.90932 1.90423 1.92341 1.85976 2.04246 1.86234 1.90095 1.88849 1.90733 1.85285 2.05718 1.90618 1.85479 1.89446 1.89687 1.84265 1.92838 1.92794 1.90668 1.92829 1.90310 1.86820 1.97868 1.92511 1.88168 1.93066 1.89003 1.85229 2.02175 1.91792 1.89143 1.87535 1.90472 1.84466 -3.02998 -0.79029 1.25110 -1.00461 -3.13789 1.01742 1.06545 -1.06783 3.08748 -3.03267 1.11724 -1.01064 2.99032 0.87165 -1.14483 0.89484 -1.22382 3.04288 -1.26172 2.90280 0.88632 -2.95224 1.17954 -0.84719 -0.90846 -3.05986 1.19659 1.19405 -0.95735 -2.98409 -1.46895 2.68452 0.71153 2.80520 0.67548 -1.29751 0.69469 -1.43503 2.87516 3.12475 1.00807 -0.98521 -1.03764 3.12887 1.13559 1.07876 -1.03792 -3.03120 -0.94524 -3.07468 1.17316 1.16304 -0.96639 -3.00173 -3.08434 1.06941 -0.96593 0.98593 -1.12871 3.11563 -3.13798 1.03057 -1.00828 -1.10601 3.06254 1.02369 0.93428 -1.23729 3.06581 3.08155 0.90997 -1.07012 -1.23345 2.87816 0.89807 0.96644 3.10547 -1.12716 3.08391 -1.06024 0.99031 -1.16935 0.96969 3.02024 -0.99005 -3.12888 1.10570 1.13540 -1.00344 -3.05204 -3.11157 1.03278 -1.01582 1.34807 -0.82786 -2.84310 -2.83218 1.27508 -0.74017 -0.82193 -2.99786 1.27009 0.40296 -1.72583 2.54959 2.58035 0.45155 -1.55621 -1.70695 2.44744 0.43968 -1.34930 0.80197 2.79426 0.82362 2.97490 -1.31600 2.84663 -1.28528 0.70701 -0.00044 0.00010 0.00021 0.00005 0.00009 0.00004 0.00008 0.00012 0.00004 -0.00003 0.00007 0.00006 0.00002 0.00006 0.00012 0.00004 0.00004 0.00002 0.00007 0.00002 0.00001 0.00003 0.00006 0.00005 0.00001 0.00006 0.00000 0.00004 0.00002 0.00007 0.00002 0.00011 0.00009 0.00001 0.00005 0.00001 0.00003 0.00004 0.00001 -0.00005 -0.00005 0.00001 0.00004 0.00004 -0.00005 0.00004 0.00002 -0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00007 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00002 -0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00002 -0.00007 -0.00004 -0.00001 -0.00005 -0.00003 0.00001 0.00001 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0.00073 0.00098 0.00072 0.00045 0.00037 0.00028 0.00019 0.00011 0.00002 0.00017 0.00009 0.00000 -0.00066 -0.00060 -0.00096 0.00018 0.00025 -0.00012 -0.00081 -0.00075 -0.00111 -0.00002 -0.00007 -0.00031 -0.00024 -0.00029 -0.00054 0.00002 -0.00003 -0.00027 -0.00032 -0.00038 -0.00036 -0.00056 -0.00062 -0.00060 -0.00023 -0.00029 -0.00027 0.00056 0.00054 0.00023 0.00074 0.00072 0.00041 0.00074 0.00072 0.00041 0.00017 0.00009 0.00033 0.00034 0.00025 0.00050 0.00044 0.00035 0.00059 -0.00011 -0.00010 -0.00035 -0.00012 -0.00010 -0.00035 -0.00008 -0.00007 -0.00032 0.00084 0.00123 0.00113 0.00079 0.00117 0.00107 0.00113 0.00151 0.00142 -0.00020 0.00022 -0.00018 -0.00017 0.00026 -0.00015 0.00025 0.00068 0.00028 -0.00059 -0.00099 -0.00064 -0.00094 -0.00135 -0.00099 -0.00096 -0.00136 -0.00101 -0.00145 0.00011 0.00083 0.00017 0.00017 -0.00001 0.00033 0.00034 0.00016 -0.00005 0.00019 0.00020 0.00014 0.00019 0.00047 0.00011 0.00013 -0.00001 0.00022 -0.00001 0.00000 0.00007 0.00016 0.00001 0.00008 0.00016 -0.00010 0.00016 0.00009 0.00025 0.00004 0.00016 0.00023 0.00004 0.00016 0.00005 0.00066 -0.00008 -0.00005 0.00031 -0.00020 -0.00007 0.00008 0.00049 0.00013 0.00065 -0.00009 -0.00040 -0.00069 0.00043 -0.00031 -0.00005 -0.00002 -0.00020 0.00013 0.00034 0.00009 -0.00019 -0.00029 -0.00009 0.00014 0.00076 -0.00019 -0.00015 -0.00034 -0.00024 0.00009 0.00012 -0.00034 0.00014 -0.00039 0.00032 0.00015 0.00037 -0.00003 -0.00024 0.00017 -0.00031 0.00002 -0.00032 -0.00008 0.00010 0.00019 -0.00005 0.00021 0.00028 -0.00005 -0.00040 0.00011 -0.00015 0.00020 0.00037 -0.00026 -0.00001 -0.00029 0.00007 0.00011 -0.00025 -0.00008 0.00023 -0.00018 0.00029 0.00002 -0.00037 0.00004 0.00011 -0.00014 0.00020 0.00022 0.00437 0.00466 0.00427 -0.00058 -0.00109 0.00021 -0.00089 -0.00141 -0.00010 -0.00061 -0.00112 0.00019 -0.00046 -0.00050 -0.00046 -0.00025 -0.00029 -0.00024 -0.00017 -0.00021 -0.00017 0.00076 0.00084 0.00073 0.00052 0.00059 0.00048 0.00034 0.00041 0.00030 0.00150 0.00156 0.00162 0.00147 0.00153 0.00159 0.00172 0.00178 0.00184 -0.00145 -0.00141 -0.00166 -0.00075 -0.00071 -0.00096 -0.00192 -0.00188 -0.00213 0.00042 0.00106 0.00100 0.00030 0.00095 0.00088 0.00033 0.00098 0.00091 -0.00077 -0.00121 -0.00107 -0.00063 -0.00107 -0.00094 -0.00069 -0.00113 -0.00099 -0.00013 -0.00045 -0.00046 -0.00013 -0.00045 -0.00046 -0.00030 -0.00063 -0.00064 -0.00097 -0.00126 -0.00129 -0.00159 -0.00189 -0.00191 -0.00145 -0.00174 -0.00176 0.00105 0.00133 0.00132 0.00137 0.00164 0.00163 0.00131 0.00159 0.00158 0.00186 0.00234 0.00223 0.00168 0.00216 0.00205 0.00200 0.00249 0.00237 -0.00046 -0.00003 -0.00038 -0.00022 0.00021 -0.00014 0.00000 0.00042 0.00008 -0.00039 -0.00071 -0.00042 -0.00082 -0.00114 -0.00085 -0.00073 -0.00105 -0.00076 2.81004 1.87124 2.95367 2.96493 2.94161 2.95619 2.92017 2.10991 2.92330 2.08890 2.09889 2.92650 2.09071 2.09287 2.93251 2.09235 2.09903 2.92075 2.09361 2.09663 2.92184 2.09671 2.09369 2.92633 2.10257 2.09425 2.94580 2.09392 2.09577 2.09342 2.09709 2.92167 2.09612 2.09404 2.09508 2.09381 1.89300 1.85857 1.94103 1.89285 1.90186 1.88784 1.97726 1.86477 1.88899 1.89337 2.06381 1.86263 1.88488 1.99473 1.88318 1.89934 1.90223 1.91566 1.86406 1.97796 1.92636 1.87904 1.91162 1.90220 1.86270 2.08789 1.89187 1.87641 1.85598 1.90289 1.83302 1.94129 1.90513 1.93271 1.92561 1.90300 1.85424 1.94294 1.92274 1.90909 1.90440 1.92310 1.85978 2.04214 1.86226 1.90105 1.88867 1.90728 1.85306 2.05746 1.90613 1.85439 1.89457 1.89672 1.84285 1.92875 1.92768 1.90667 1.92800 1.90317 1.86831 1.97843 1.92503 1.88191 1.93047 1.89032 1.85231 2.02138 1.91795 1.89154 1.87521 1.90492 1.84488 -3.02561 -0.78563 1.25537 -1.00520 -3.13898 1.01764 1.06455 -1.06924 3.08739 -3.03328 1.11612 -1.01045 2.98986 0.87115 -1.14529 0.89460 -1.22411 3.04263 -1.26189 2.90259 0.88615 -2.95148 1.18038 -0.84646 -0.90794 -3.05927 1.19708 1.19438 -0.95694 -2.98378 -1.46745 2.68608 0.71314 2.80667 0.67701 -1.29592 0.69641 -1.43325 2.87700 3.12331 1.00666 -0.98687 -1.03838 3.12816 1.13463 1.07684 -1.03981 -3.03334 -0.94483 -3.07361 1.17416 1.16334 -0.96544 -3.00085 -3.08401 1.07039 -0.96502 0.98516 -1.12991 3.11456 -3.13861 1.02950 -1.00921 -1.10669 3.06142 1.02270 0.93416 -1.23774 3.06535 3.08142 0.90952 -1.07058 -1.23375 2.87753 0.89744 0.96547 3.10421 -1.12845 3.08232 -1.06212 0.98841 -1.17079 0.96795 3.01848 -0.98900 -3.12755 1.10702 1.13676 -1.00179 -3.05041 -3.11026 1.03437 -1.01424 1.34993 -0.82551 -2.84087 -2.83050 1.27724 -0.73811 -0.81993 -2.99537 1.27246 0.40250 -1.72587 2.54921 2.58013 0.45176 -1.55635 -1.70695 2.44787 0.43976 -1.34969 0.80126 2.79384 0.82281 2.97376 -1.31685 2.84590 -1.28633 0.70625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000444 0.000044 0.008268 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348972e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 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 3 35 3 4 5 6 9 14 7 15 16 8 17 18 10 19 20 11 21 22 11 23 24 12 25 26 13 27 28 29 30 13 31 32 33 34 1.4878 0.9902 1.5626 1.5689 1.5565 1.5644 1.5451 1.1163 1.5469 1.1054 1.1106 1.5485 1.1063 1.1074 1.5516 1.1072 1.1107 1.5456 1.1078 1.1095 1.5462 1.1095 1.1079 1.5485 1.1126 1.1081 1.5589 1.108 1.109 1.1077 1.1097 1.546 1.1091 1.1081 1.1086 1.108 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 3 3 4 4 5 1 1 1 2 2 9 2 2 2 7 7 15 2 2 2 8 8 17 2 2 2 10 10 19 4 4 4 11 11 21 5 5 5 11 11 23 3 3 3 12 12 25 6 6 6 13 13 27 7 7 7 8 8 29 9 9 9 13 13 31 10 10 10 12 12 33 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 13 13 13 35 4 5 6 5 6 6 2 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 108.4227 106.4927 111.2155 108.4346 108.9798 108.1697 113.2843 106.8155 108.2238 108.445 118.2527 106.7439 108.0353 114.2652 107.9155 108.8274 108.9905 109.7706 106.7955 113.3093 110.3675 107.6718 109.5448 108.9931 106.7173 119.5837 108.4072 107.5187 106.359 109.0412 105.019 111.2207 109.1758 110.7278 110.3517 109.0154 106.2313 111.3012 110.1666 109.3961 109.1041 110.2033 106.5566 117.0241 106.7042 108.9162 108.2023 109.282 106.1608 117.8679 109.2159 106.2716 108.5445 108.6826 105.5758 110.4883 110.4631 109.2446 110.4831 109.0397 107.0401 113.37 110.3005 107.8123 110.6186 108.2905 106.1284 115.838 109.8885 108.371 107.4497 109.1326 105.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 35 35 35 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 9 9 9 31 31 31 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 12 12 12 12 12 12 12 12 3 3 3 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 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 9 14 1 9 14 1 9 14 1 9 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 10 19 20 10 19 20 10 19 20 12 25 26 12 25 26 12 25 26 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 13 27 28 13 27 28 13 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 10 33 34 10 33 34 10 33 -173.6051 -45.2801 71.6829 -57.5601 -179.7879 58.294 61.0457 -61.1821 176.8998 -173.7593 64.013 -57.9052 171.3325 49.9418 -65.5942 51.2708 -70.1199 174.3441 -72.291 166.3183 50.7824 -169.1512 67.5829 -48.5407 -52.0508 -175.3168 68.5596 68.4139 -54.8521 -170.9757 -84.1645 153.8119 40.7674 160.726 38.7024 -74.3421 39.8027 -82.2209 164.7346 179.0352 57.7584 -56.4481 -59.4521 179.271 65.0645 61.8083 -59.4685 -173.675 -54.1585 -176.166 67.2174 66.6374 -55.3701 -171.9867 -176.7197 61.2729 -55.3437 56.4897 -64.6701 178.5127 -179.7929 59.0473 -57.77 -63.3696 175.4707 58.6534 53.5304 -70.8918 175.6577 176.5597 52.1374 -61.3131 -70.6715 164.9063 51.4558 55.3728 177.9305 -64.5816 176.6952 -60.747 56.7409 -66.9985 55.5592 173.0471 -56.7257 -179.2717 63.3518 65.0534 -57.4926 -174.8691 -178.2798 59.1742 -58.2023 77.2388 -47.4328 -162.8977 -162.2718 73.0565 -42.4083 -47.093 -171.7646 72.7705 23.088 -98.883 146.0805 147.8432 25.8722 -89.1643 -97.8007 140.2282 25.1918 -77.3094 45.9495 160.0994 47.1901 170.449 -75.401 163.1 -73.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13226 0.85953 0.93818 0.91069 1.19226 0.99590 1.28237 0.42173 0.23098 0.48365 1.17437 0.81393 0.72181 0.53245 0.85302 0.85315 0.86576 -0.08667 -0.13215 -0.11616 1.17444 0.81395 0.74245 0.58543 0.88095 0.77960 0.89058 0.10332 0.09249 0.11460 1.17426 0.81414 0.72031 0.65630 0.86030 0.90621 0.90711 0.07306 0.18612 0.20274 1.17423 0.81412 0.71878 0.67814 0.89436 0.91389 0.87832 0.14192 0.16805 0.15627 1.17425 0.81410 0.71984 0.66667 0.90564 0.88153 0.88942 0.17987 0.11468 0.20423 1.17424 0.81420 0.72280 0.61397 0.88965 0.90660 0.88339 0.13543 0.17704 0.12278 1.17424 0.81419 0.72250 0.62222 0.86943 0.89615 0.91529 0.06959 0.17741 0.16572 1.17427 0.81408 0.72660 0.62253 0.87883 0.89313 0.90923 0.11679 0.15199 0.20007 1.17425 0.81418 0.72444 0.60501 0.88075 0.89165 0.90682 0.10387 0.17892 0.14480 1.17425 0.81424 0.72487 0.60307 0.89175 0.91233 0.87497 0.13844 0.17973 0.08500 1.17424 0.81422 0.72463 0.61266 0.90542 0.86714 0.91166 0.14223 0.05499 0.16279 1.17425 0.81421 0.72556 0.60640 0.88935 0.88679 0.90479 0.14738 0.09169 0.19359 0.52660 0.27504 0.51489 0.24032 0.52059 0.28897 0.52403 0.27223 0.51525 0.25142 0.52111 0.25608 0.51996 0.27595 0.51957 0.28161 0.52205 0.27630 0.52174 0.27339 0.51996 0.28432 0.52079 0.29944 0.51642 0.24219 0.52107 0.27016 0.52031 0.27644 0.52078 0.27631 0.51856 0.28514 0.51899 0.28292 0.51998 0.28453 0.52102 0.27426 0.52102 0.27087 0.49962 0.16233 -1.5234 0.1397 0.7856 1.7198 -79.8463 -80.0908 -82.2681 4.0715 -0.4406 -1.7046 0.8888 0.6443 -1.5330 4.0715 -0.4406 -1.7046 -3.2036 -23.9289 -0.6400 -14.8539 -9.6346 -0.8840 -0.7680 -1.1662 4.9254 0.1661 -1989.3201 -821.2433 -458.9294 -2.0293 0.7405 50.9625 1.9375 -9.4832 0.8498 -456.8008 -410.1428 -232.0291 4.5381 -2.0774 -2.3304 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,4,5,3,2,1/E:(5,6)(9,10)/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s5;s3;s6;s7s8;s9;s10s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449529 0.000000 1.487777 1.562577 0.000000 2.817529 1.568885 2.508979 0.000000 2.944035 1.556541 2.573867 2.544148 0.000000 3.823774 1.564350 2.536690 2.537566 2.606737 0.000000 4.187595 2.617031 3.927331 1.546859 2.984375 3.189315 0.000000 4.276541 2.593895 3.961361 2.967909 1.548531 3.217877 2.540163 0.000000 2.457366 2.667348 1.545111 3.964149 3.196545 3.171973 5.257618 4.697508 0.000000 4.740038 2.692793 3.404262 3.973650 3.094744 1.551567 4.459191 3.668881 3.343149 0.000000 4.462384 3.045752 4.402703 2.551946 2.555023 3.821808 1.545600 1.546169 5.511876 4.719765 0.000000 3.894082 3.285997 2.638111 4.692601 3.907662 3.009252 5.830725 5.203928 1.548539 2.630787 6.176155 0.000000 4.632809 3.292312 3.353672 4.800531 3.532680 2.664350 5.582376 4.517186 2.585991 1.558906 5.714589 1.545996 0.000000 2.123831 2.166318 1.116335 2.672526 3.512293 2.705255 4.170562 4.742721 2.168321 3.755153 4.979839 2.894255 3.816134 0.000000 2.301744 2.179529 2.618621 1.105426 2.837778 3.478215 2.174306 3.400357 4.107429 4.830270 2.838193 5.137068 5.430376 2.869012 0.000000 3.260306 2.195311 2.769373 1.110584 3.503276 2.677910 2.188232 3.966574 4.231940 4.224509 3.512125 4.797886 5.079050 2.459385 1.779002 0.000000 3.445691 2.201206 2.886258 3.514987 1.106281 2.824514 3.994411 2.183581 2.939856 2.732351 3.509642 3.422408 2.823574 3.882918 3.851350 4.357369 0.000000 2.465303 2.166949 2.691200 2.818543 1.107399 3.532492 3.381111 2.177265 3.347234 4.105948 2.814837 4.409172 4.302188 3.705486 2.662843 3.833060 1.776228 0.000000 4.571401 2.183305 3.448880 2.580074 3.022967 1.107164 2.695997 3.091858 4.252723 2.144958 3.447914 4.088866 3.559423 3.542155 3.658994 2.682733 3.411994 3.994724 0.000000 3.961201 2.174134 2.581970 2.862480 3.522506 1.110687 3.755613 4.256612 3.216532 2.182988 4.669279 2.912243 3.004517 2.286371 3.750034 2.569809 3.749401 4.303173 1.759764 0.000000 4.732009 3.557707 4.678628 2.178452 3.981016 4.164217 1.107777 3.505871 6.113275 5.511095 2.192483 6.768562 6.631668 4.782575 2.469669 2.522587 5.034545 4.193078 3.628883 4.564826 0.000000 4.930059 2.941358 4.361943 2.199680 3.425692 2.931249 1.109492 2.829279 5.572288 4.101019 2.176537 5.855675 5.433719 4.496834 3.099038 2.509145 4.264402 4.088319 2.105372 3.485055 1.773479 0.000000 4.984842 2.888109 4.363419 3.376104 2.193982 2.928360 2.814033 1.109498 4.990269 3.143884 2.178192 5.167897 4.242357 5.024182 4.074755 4.188776 2.519894 3.099368 2.582407 4.009317 3.830987 2.649944 0.000000 4.889164 3.540462 4.745289 3.977047 2.182828 4.204775 3.505150 1.107851 5.292383 4.400571 2.191141 5.840010 5.060567 5.638022 4.235444 5.020102 2.499024 2.496804 4.131228 5.269395 4.354681 3.834549 1.777315 0.000000 2.637334 3.570322 2.147894 4.652711 4.165974 4.134980 6.064867 5.694776 1.112587 4.375858 6.393126 2.170757 3.505030 2.449380 4.620427 4.792998 3.970228 4.120205 5.209620 3.976285 6.818014 6.452847 6.059309 6.267457 0.000000 2.659614 2.961024 2.173821 4.329320 2.910577 3.653761 5.461149 4.417047 1.108146 3.604255 5.400279 2.181576 2.734270 3.082212 4.375990 4.836016 2.429338 2.909202 4.669025 3.983003 6.363335 5.850620 4.813332 4.796883 1.775431 0.000000 5.183645 3.040023 4.028944 4.249784 2.923236 2.183244 4.411550 3.122511 4.014705 1.107967 4.351297 3.492413 2.180924 4.561928 5.088601 4.708116 2.469882 3.990715 2.413112 3.083835 5.502083 4.029129 2.434212 3.686909 5.106602 4.001586 0.000000 5.660492 3.579576 4.248987 4.665878 4.143626 2.145098 5.052667 4.544585 4.178918 1.108987 5.477974 3.183390 2.183484 4.370346 5.616902 4.713201 3.829653 5.174984 2.429604 2.406614 6.041332 4.488085 3.847695 5.301431 5.117733 4.572812 1.765588 0.000000 5.567502 4.060754 5.478511 3.515811 3.519029 4.607360 2.193818 2.194575 6.554595 5.392334 1.107661 7.116007 6.506929 6.017073 3.845005 4.356678 4.354302 3.823155 4.032919 5.473355 2.544780 2.491980 2.506453 2.533296 7.468385 6.416544 4.880383 6.040498 0.000000 4.196239 3.425216 4.509169 2.826166 2.815807 4.528134 2.179676 2.177514 5.647238 5.468399 1.109712 6.551129 6.262805 5.149427 2.662733 3.841705 3.813614 2.621168 4.335127 5.307173 2.501472 3.089607 3.090158 2.505929 6.410952 5.449094 5.157713 6.322406 1.782912 0.000000 4.195721 3.470379 2.825726 4.656383 4.450480 2.920064 5.835049 5.654009 2.195408 2.812464 6.442753 1.109099 2.197232 2.644139 5.191747 4.503744 4.167399 5.012418 3.929489 2.425560 6.693949 5.759646 5.533234 6.432848 2.600134 3.101028 3.857709 3.065194 7.365137 6.884663 0.000000 4.606114 4.340260 3.533981 5.750792 4.817338 4.103240 6.915279 6.146891 2.162330 3.538589 7.192292 1.108100 2.166394 3.769563 6.113615 5.851384 4.198741 5.216136 5.168843 3.967155 7.850780 6.958193 6.125559 6.679387 2.361975 2.575138 4.319863 3.976607 8.135208 7.515179 1.772228 0.000000 4.595031 3.471853 3.568901 5.032254 3.228499 3.239162 5.735432 4.224738 2.694822 2.198857 5.576785 2.155676 1.108586 4.292304 5.530600 5.520159 2.274296 3.879363 4.083843 3.809574 6.810735 5.715206 4.085149 4.547201 3.632475 2.374601 2.335898 3.020564 6.359281 6.022908 3.083753 2.560181 0.000000 5.695365 4.352431 4.393647 5.819545 4.582866 3.509312 6.533793 5.438805 3.504593 2.178652 6.677583 2.177279 1.107971 4.737293 6.501439 6.017359 3.810467 5.376861 4.281751 3.718496 7.585261 6.265497 5.023917 5.925798 4.273634 3.656917 2.699378 2.309296 7.395668 7.288886 2.629481 2.370989 1.766622 0.000000 0.990159 3.314725 2.031008 3.744396 3.802129 4.550039 5.157610 5.203500 2.512438 5.344359 5.443557 4.006355 4.990008 2.453143 3.199565 4.039173 4.129917 3.277748 5.390124 4.546290 5.658579 5.881227 5.898438 5.754109 2.261414 2.747511 5.872336 6.232249 6.547378 5.128729 4.311300 4.518255 4.949941 5.984916 0.000000 1.1705225 0.6328127 0.5145399 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= 173 173 173 173 174 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 7261 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.56D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 173 173 173 173 173 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.557454187552 -544.640927483678 -0.083473296126 -544.928718619840 -0.287791136162 -544.930481957438 -0.001763337598 -544.933510876383 -0.003028918946 -544.933582829480 -0.000071953096 -544.933599424221 -0.000016594741 -544.933937699836 -0.000338275615 -544.933938440042 -0.000000740205 -544.933938423622 0.000000016420 -544.933938499240 -0.000000075618 -544.933938500482 -0.000000001242 -544.933938500714 -0.000000000232 -544.933938500718 -0.000000000004 -544.933938501 14 5.427201335779e+02 -3.092965485575e+03 1.092572225223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99370951e-01 5.49806728e-02 3.09080728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 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 0.032140288 -0.013364452 -0.014921057 0.005628318 -0.006775505 0.000779772 -0.005629409 0.014309674 -0.000786633 -0.002939388 -0.002809804 -0.001584150 -0.002973413 -0.000989262 -0.000720813 0.000128621 -0.004060237 -0.001073343 -0.000147299 -0.000261909 0.002866993 -0.000286804 0.001162681 -0.002023007 -0.004659372 0.001749025 0.006618739 0.003632781 0.009468497 0.002296702 0.005619044 0.002269493 -0.000709397 -0.007530296 -0.000065097 -0.008643011 -0.007317025 0.006995802 -0.002397510 -0.002863954 0.006199972 0.014170179 -0.003177140 -0.005686041 -0.004395074 -0.003911631 -0.001101256 0.007658934 -0.007955884 0.003320022 -0.002589953 -0.000138821 -0.007623762 -0.000265509 0.008156246 0.001093418 0.001592577 -0.003097869 -0.005562763 0.005262043 0.005029652 -0.003782554 0.004481972 -0.001248971 0.008048397 0.004248496 -0.001696992 0.007619021 0.003672142 0.000780333 0.002286443 -0.007372154 -0.002755480 -0.008669006 0.002342370 0.003710497 0.003372277 -0.004975513 0.005024874 0.003562603 -0.004682851 -0.000134979 0.003984808 0.006366358 0.006965597 0.004213364 -0.000688605 0.001744999 -0.006654257 -0.004106775 0.000644806 -0.000416680 0.007985749 -0.007591922 -0.000544207 -0.000508382 -0.000030797 -0.004055245 -0.007074988 -0.005112681 0.005253924 -0.000195734 -0.008005933 -0.012487387 -0.000628565 0.032140288 0.006213145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -544.944192335110 -544.944241507400 -0.000049172290 -544.944241134657 0.000000372743 -544.944242306445 -0.000001171788 -544.944536528171 -0.000294221726 -544.944537279064 -0.000000750894 -544.944537236188 0.000000042876 -544.944537324627 -0.000000088439 -544.944537326386 -0.000000001759 -544.944537326593 -0.000000000206 -544.944537326577 0.000000000015 -544.944537327 11 5.419436276367e+02 -3.076614940840e+03 1.084884532280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 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 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 -18.747557 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13236 0.85946 0.94272 0.92702 1.13830 1.01320 1.28267 0.40958 0.27397 0.49345 1.17438 0.81392 0.72205 0.52840 0.85292 0.85053 0.86320 -0.08135 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-1.3563 4.2218 0.1132 -0.0626 -6.7635 -22.5963 -1.5463 -15.6447 -8.5466 -1.3545 -1.7193 -2.6874 -1.1097 -1.4479 -2016.9251 -843.2050 -470.2347 7.1579 3.6408 58.4501 21.9298 -6.2597 1.5077 -467.4383 -418.3221 -232.0493 4.7280 3.5238 2.3892 0 -544.9445373 8.238E-9 9.104E-5 0.7481508,0.2602364,-1.0083872,3.1387688,0.0841607,-0.046559 C01 [X(C12H22O1)] -0.7132173 0.0680334 0.1441271 @ -0.000182568 0.000429746 0.000168727 0.000091671 0.000074141 0.000095787 0.000222954 -0.000532858 -0.000264735 0.000079418 -0.000044121 -0.000050136 -0.000004267 0.000020147 -0.000049257 0.000048327 -0.000067088 -0.000020286 -0.000013478 0.000083418 0.000012626 0.000034991 -0.000006838 0.000016001 -0.000111467 -0.000065716 -0.000022167 -0.000112361 0.000084092 -0.000008070 -0.000021528 -0.000053716 -0.000021451 -0.000014163 -0.000062270 -0.000065113 -0.000027889 0.000149932 0.000027767 -0.000052862 0.000032161 0.000124120 -0.000028577 0.000031903 -0.000024901 -0.000015361 0.000020189 0.000063653 -0.000005596 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GINC-KIMIK2023 CBGUSER 000092869 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,4,5,3,2,1/E:(5,6)(9,10)/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s5;s3;s6;s7s8;s9;s10s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16860.inp" -scrdir="/scratch/" chk=000092869-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 000092869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 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 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 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 (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| 0.000568 0.000098 0.009031 0.002160 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.790788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.8422653292 174 400 174 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,4,5,3,2,1/E:(5,6)(9,10)/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s5;s3;s6;s7s8;s9;s10s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.449529 0.000000 1.487777 1.562577 0.000000 2.817528 1.568884 2.508978 0.000000 2.944035 1.556542 2.573868 2.544148 0.000000 3.823773 1.564350 2.536690 2.537565 2.606737 0.000000 4.187595 2.617031 3.927331 1.546860 2.984375 3.189316 0.000000 4.276541 2.593896 3.961361 2.967909 1.548531 3.217877 2.540163 0.000000 2.457366 2.667348 1.545111 3.964149 3.196545 3.171973 5.257618 4.697509 0.000000 4.740038 2.692793 3.404262 3.973650 3.094745 1.551568 4.459191 3.668881 3.343148 0.000000 4.462384 3.045753 4.402704 2.551947 2.555023 3.821808 1.545600 1.546169 5.511877 4.719765 0.000000 3.894081 3.285997 2.638110 4.692600 3.907662 3.009252 5.830726 5.203928 1.548539 2.630787 6.176155 0.000000 4.632809 3.292312 3.353671 4.800531 3.532680 2.664350 5.582377 4.517187 2.585991 1.558906 5.714589 1.545996 0.000000 2.123830 2.166318 1.116335 2.672525 3.512293 2.705255 4.170563 4.742721 2.168320 3.755154 4.979840 2.894255 3.816134 0.000000 2.301743 2.179529 2.618621 1.105426 2.837778 3.478214 2.174306 3.400357 4.107429 4.830270 2.838193 5.137068 5.430375 2.869011 0.000000 3.260305 2.195310 2.769373 1.110583 3.503276 2.677909 2.188232 3.966574 4.231940 4.224509 3.512125 4.797885 5.079049 2.459385 1.779001 0.000000 3.445691 2.201206 2.886258 3.514987 1.106281 2.824514 3.994412 2.183582 2.939856 2.732351 3.509642 3.422407 2.823574 3.882918 3.851350 4.357369 0.000000 2.465303 2.166949 2.691200 2.818543 1.107399 3.532491 3.381111 2.177265 3.347234 4.105948 2.814837 4.409172 4.302188 3.705487 2.662843 3.833059 1.776228 0.000000 4.571401 2.183306 3.448880 2.580075 3.022967 1.107164 2.695998 3.091859 4.252723 2.144958 3.447914 4.088866 3.559422 3.542156 3.658994 2.682733 3.411994 3.994724 0.000000 3.961201 2.174133 2.581970 2.862479 3.522506 1.110687 3.755613 4.256612 3.216531 2.182989 4.669279 2.912243 3.004517 2.286371 3.750034 2.569809 3.749401 4.303172 1.759764 0.000000 4.732009 3.557707 4.678628 2.178453 3.981017 4.164217 1.107777 3.505872 6.113275 5.511095 2.192483 6.768562 6.631668 4.782576 2.469669 2.522587 5.034546 4.193078 3.628883 4.564826 0.000000 4.930059 2.941358 4.361943 2.199681 3.425693 2.931249 1.109492 2.829279 5.572288 4.101019 2.176537 5.855675 5.433719 4.496834 3.099038 2.509145 4.264402 4.088319 2.105372 3.485055 1.773479 0.000000 4.984841 2.888109 4.363419 3.376104 2.193982 2.928360 2.814033 1.109497 4.990268 3.143884 2.178192 5.167896 4.242357 5.024182 4.074755 4.188776 2.519893 3.099367 2.582408 4.009317 3.830987 2.649945 0.000000 4.889163 3.540462 4.745288 3.977047 2.182827 4.204774 3.505150 1.107851 5.292383 4.400570 2.191141 5.840010 5.060567 5.638021 4.235443 5.020101 2.499024 2.496803 4.131228 5.269395 4.354682 3.834549 1.777315 0.000000 2.637333 3.570322 2.147893 4.652710 4.165973 4.134980 6.064867 5.694776 1.112586 4.375857 6.393127 2.170757 3.505029 2.449380 4.620426 4.792998 3.970228 4.120205 5.209619 3.976284 6.818014 6.452847 6.059308 6.267456 0.000000 2.659614 2.961025 2.173821 4.329320 2.910577 3.653761 5.461149 4.417047 1.108146 3.604256 5.400280 2.181576 2.734271 3.082212 4.375990 4.836016 2.429338 2.909202 4.669026 3.983003 6.363336 5.850620 4.813332 4.796883 1.775430 0.000000 5.183645 3.040023 4.028944 4.249784 2.923236 2.183244 4.411550 3.122511 4.014704 1.107966 4.351297 3.492412 2.180923 4.561928 5.088600 4.708116 2.469882 3.990715 2.413112 3.083835 5.502083 4.029129 2.434213 3.686909 5.106601 4.001586 0.000000 5.660492 3.579576 4.248987 4.665878 4.143626 2.145098 5.052667 4.544585 4.178918 1.108987 5.477974 3.183390 2.183484 4.370347 5.616901 4.713200 3.829653 5.174984 2.429603 2.406614 6.041332 4.488084 3.847695 5.301430 5.117733 4.572813 1.765587 0.000000 5.567502 4.060753 5.478510 3.515811 3.519028 4.607360 2.193818 2.194574 6.554594 5.392334 1.107660 7.116006 6.506928 6.017073 3.845005 4.356678 4.354302 3.823155 4.032919 5.473355 2.544780 2.491980 2.506453 2.533295 7.468384 6.416544 4.880383 6.040497 0.000000 4.196238 3.425216 4.509169 2.826166 2.815807 4.528134 2.179676 2.177513 5.647238 5.468399 1.109712 6.551129 6.262805 5.149427 2.662733 3.841705 3.813614 2.621168 4.335127 5.307172 2.501472 3.089607 3.090158 2.505929 6.410951 5.449094 5.157712 6.322406 1.782912 0.000000 4.195721 3.470380 2.825726 4.656383 4.450481 2.920065 5.835050 5.654010 2.195408 2.812464 6.442754 1.109100 2.197232 2.644139 5.191747 4.503744 4.167399 5.012418 3.929489 2.425560 6.693949 5.759646 5.533234 6.432848 2.600134 3.101028 3.857708 3.065194 7.365137 6.884663 0.000000 4.606114 4.340261 3.533981 5.750792 4.817338 4.103241 6.915280 6.146891 2.162330 3.538589 7.192292 1.108101 2.166394 3.769563 6.113615 5.851385 4.198741 5.216136 5.168843 3.967155 7.850781 6.958193 6.125559 6.679387 2.361975 2.575138 4.319863 3.976608 8.135208 7.515179 1.772229 0.000000 4.595030 3.471853 3.568900 5.032253 3.228499 3.239162 5.735432 4.224738 2.694822 2.198856 5.576785 2.155675 1.108586 4.292303 5.530600 5.520159 2.274296 3.879362 4.083842 3.809573 6.810735 5.715206 4.085148 4.547201 3.632474 2.374601 2.335897 3.020564 6.359281 6.022908 3.083752 2.560180 0.000000 5.695364 4.352431 4.393646 5.819545 4.582866 3.509313 6.533794 5.438805 3.504592 2.178652 6.677583 2.177278 1.107971 4.737293 6.501439 6.017358 3.810466 5.376861 4.281750 3.718496 7.585261 6.265497 5.023917 5.925797 4.273633 3.656917 2.699378 2.309296 7.395668 7.288886 2.629480 2.370988 1.766621 0.000000 0.990160 3.314725 2.031008 3.744396 3.802129 4.550039 5.157611 5.203500 2.512439 5.344359 5.443558 4.006355 4.990008 2.453143 3.199565 4.039173 4.129917 3.277749 5.390125 4.546290 5.658580 5.881227 5.898438 5.754109 2.261413 2.747511 5.872335 6.232249 6.547378 5.128729 4.311301 4.518255 4.949941 5.984916 0.000000 C12H22O 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 0 160.12779999999998 AuxInfo=1/0/N:13,11,12,10,7,8,9,6,4,5,3,2,1/E:(5,6)(9,10)/rA:35OCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s4;s5;s3;s6;s7s8;s9;s10s12;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1705226 0.6328127 0.5145399 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= 7503 NPrTT= 36924 LenC2= 7261 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.56D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 174 174 174 174 174 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -544.598008609639 -544.671308315435 -0.073299705796 -544.938302026764 -0.266993711329 -544.940071040299 -0.001769013535 -544.944126663724 -0.004055623425 -544.944240404413 -0.000113740689 -544.944258184027 -0.000017779614 -544.944542106946 -0.000283922919 -544.944542869159 -0.000000762213 -544.944542842715 0.000000026443 -544.944542934470 -0.000000091755 -544.944542936164 -0.000000001694 -544.944542936364 -0.000000000200 -544.944542936380 -0.000000000015 -544.944542936 14 5.419436283463e+02 -3.076614983900e+03 1.084884547288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597598. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.27D-15 1.00D-09 XBig12= 1.11D+02 1.84D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.27D-15 1.00D-09 XBig12= 5.28D+00 2.74D-01. 105 vectors produced by pass 2 Test12= 6.27D-15 1.00D-09 XBig12= 1.94D-02 9.62D-03. 105 vectors produced by pass 3 Test12= 6.27D-15 1.00D-09 XBig12= 4.49D-06 1.56D-04. 42 vectors produced by pass 4 Test12= 6.27D-15 1.00D-09 XBig12= 1.99D-10 1.05D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.00D-09 XBig12= 8.29D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 465 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.972 -0.529 123.268 -0.493 0.351 111.165 203.815 0.777 201.583 2.255 4.269 193.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2157.100S 2017-06-19T17:15:02.000+02:00 -18.74756 -9.93808 -9.89694 -9.89162 -9.89118 -9.88623 -9.88482 -9.88138 -9.87706 -9.87631 -9.87596 -9.87080 -9.86914 -0.91419 -0.75211 -0.72016 -0.67903 -0.67458 -0.65114 -0.60943 -0.57425 -0.55469 -0.52998 -0.49606 -0.49524 -0.44917 -0.44420 -0.42211 -0.40491 -0.39577 -0.38061 -0.37424 -0.36695 -0.36378 -0.34447 -0.33690 -0.33339 -0.31719 -0.31187 -0.30767 -0.29225 -0.28777 -0.28292 -0.27303 -0.27105 -0.26549 -0.26029 -0.24563 -0.24000 -0.23426 -0.20636 0.04908 0.07161 0.08753 0.09697 0.10597 0.11087 0.11601 0.12091 0.12351 0.13297 0.13487 0.13807 0.14819 0.15121 0.16035 0.16656 0.17272 0.17558 0.18115 0.19007 0.19289 0.20173 0.20625 0.20936 0.21250 0.21877 0.22600 0.22989 0.23436 0.23676 0.24398 0.25255 0.26021 0.26998 0.28184 0.29044 0.30122 0.30436 0.31705 0.31830 0.32900 0.33934 0.34232 0.35199 0.36827 0.37397 0.38509 0.38661 0.40711 0.41639 0.42530 0.43436 0.44092 0.45724 0.45979 0.47985 0.49319 0.50166 0.51235 0.51573 0.52948 0.55376 0.56501 0.57322 0.58111 0.59861 0.63123 0.66585 0.69548 0.72591 0.75158 0.77080 0.81029 0.82495 0.84840 0.88345 0.90082 0.91791 0.95017 0.96554 0.98307 0.99624 0.99873 1.00268 1.03441 1.05046 1.06728 1.07946 1.09957 1.11637 1.12549 1.13857 1.14289 1.14489 1.18170 1.19581 1.20768 1.21914 1.24111 1.27137 1.29557 1.30327 1.33960 1.37876 1.42031 1.43462 1.48275 1.48993 1.59183 1.73511 22.45924 22.54336 22.57042 22.60057 22.63562 22.66468 22.68455 22.68934 22.69745 22.71938 22.72335 22.73862 41.53598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 -0.472708 0.490202 -0.126470 -0.482214 -0.528457 -0.527020 -0.422579 -0.412912 -0.479002 -0.409943 -0.387110 -0.365151 -0.417735 0.184692 0.251999 0.181658 0.195414 0.234455 0.213674 0.195360 0.193917 0.190679 0.196137 0.190821 0.175483 0.226881 0.203826 0.198187 0.196399 0.190724 0.193045 0.194532 0.196903 0.202849 0.333463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.139244 0.490202 0.058222 -0.048557 -0.098587 -0.117986 -0.037984 -0.025954 -0.076639 -0.007930 0.000013 0.022426 -0.017983 0.00000 -7.13813309e-01 -6.01571807e-02 -1.44885583e-01 1.41972286e+02 -5.29201115e-01 1.23267643e+02 -4.93360874e-01 3.51445491e-01 1.11165068e+02 -12.2034 -11.0990 -0.0004 0.0001 0.0003 20.0743 93.3264 112.9827 136.6591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 93.2399 112.9499 136.6197 165.9746 182.5838 235.5629 243.7249 254.1075 282.7274 323.1501 328.1428 347.1987 362.6125 403.1449 425.6965 450.1783 483.3309 506.4533 557.8651 588.6566 664.2212 737.0316 777.5752 780.1303 821.0654 840.1439 861.5569 879.3663 896.0751 913.7565 926.7642 931.8720 963.5633 980.1690 987.4919 1028.8896 1047.9980 1056.8069 1070.8521 1074.8367 1102.3622 1102.9975 1128.6766 1140.6502 1150.5788 1174.2286 1199.0162 1206.8849 1215.1111 1241.0871 1253.3319 1266.4492 1273.6721 1282.4812 1290.1892 1307.5794 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