Gaussian 09 GINC-KIMIK2023 CBGUSER 000282529 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29635.inp" -scrdir="/scratch/" chk=000282529.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282529 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 18 18 9 17 11 17 5 7 11 13 6 12 19 10 15 20 8 21 22 9 14 23 10 24 25 26 16 16 27 28 29 30 17 18 31 32 33 34 35 36 1.4709 1.3952 1.203 1.1997 1.5734 1.5389 1.5652 1.5324 1.5447 1.5181 1.1239 1.5465 1.5341 1.1179 1.5302 1.1102 1.1103 1.5547 1.5076 1.1226 1.521 1.1164 1.1079 1.1115 1.49 1.3405 1.0807 1.1008 1.0966 1.0995 1.5004 1.3282 1.0956 1.0959 1.0976 1.0774 1.0831 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 7 11 4 4 4 6 6 12 5 5 5 10 10 15 4 4 4 8 8 21 7 7 7 9 9 14 1 1 1 8 8 10 6 6 6 9 9 25 2 2 4 5 5 16 4 4 4 28 28 29 8 8 17 6 6 6 31 31 32 11 11 12 1 1 3 14 14 35 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 7 11 13 11 13 13 6 12 19 12 19 19 10 15 20 15 20 20 8 21 22 21 22 22 9 14 23 14 23 23 8 10 24 10 24 24 9 25 26 25 26 26 4 16 16 16 27 27 28 29 30 29 30 30 17 18 18 31 32 33 32 33 33 12 34 34 3 14 14 35 36 36 110.5791 113.3571 102.2207 113.6739 110.8273 111.2386 104.7899 115.8841 103.4131 108.0602 115.6829 107.3196 105.8682 111.219 111.5876 109.0595 108.4508 108.6101 107.8107 113.2081 109.9506 109.5207 109.231 110.3527 104.1934 112.2258 115.5609 108.5059 103.5432 109.2774 107.4698 105.7682 107.3397 104.2662 114.219 112.3243 112.0725 112.5597 110.7347 109.6972 110.3995 108.7516 104.3588 125.7457 127.7073 106.547 112.7069 120.4495 126.7975 111.7224 112.0073 111.109 107.7529 106.7842 107.195 107.1477 128.9726 123.8713 112.2341 111.7659 111.181 107.7837 107.0102 106.5649 110.227 120.8409 128.932 118.9185 109.0891 131.9897 123.505 122.6819 113.8131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 9 9 7 7 7 11 11 11 13 13 13 5 5 5 11 11 11 13 13 13 5 5 7 7 13 13 5 5 5 7 7 7 11 11 11 4 4 4 12 12 12 19 19 19 4 4 6 6 19 19 5 5 5 15 15 15 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 7 7 7 14 14 14 23 23 23 7 7 9 9 23 23 1 1 1 8 8 8 24 24 24 2 2 4 4 5 5 27 27 8 8 18 18 8 8 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 9 9 9 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 8 10 24 3 14 6 12 19 6 12 19 6 12 19 8 21 22 8 21 22 8 21 22 2 16 2 16 2 16 28 29 30 28 29 30 28 29 30 10 15 20 10 15 20 10 15 20 16 27 16 27 16 27 9 25 26 9 25 26 9 25 26 31 32 33 31 32 33 31 32 33 9 14 23 9 14 23 9 14 23 1 10 24 1 10 24 1 10 24 17 18 17 18 17 18 6 25 26 6 25 26 6 25 26 12 34 12 34 11 34 11 34 1 3 1 3 35 36 35 36 -15.3577 -137.683 103.2662 -176.0034 4.5194 -91.951 140.3915 28.4646 148.7214 21.0639 -90.863 36.3783 -91.2792 156.7939 34.2834 -88.1893 157.8914 148.5494 26.0767 -87.8426 -95.2911 142.2361 28.3168 159.9291 -20.0443 38.8378 -141.1357 -81.2481 98.7785 -74.4786 46.5214 166.3777 54.9287 175.9287 -64.2151 174.74 -64.26 55.5962 74.3491 -164.403 -45.4083 -164.3556 -43.1077 75.887 -46.4657 74.7822 -166.2232 -16.1564 166.15 -143.9395 38.3668 97.3671 -80.3266 -51.4343 72.6805 -172.6633 -174.5004 -50.3856 64.2706 68.5899 -167.2953 -52.6391 -53.729 67.5033 -173.5532 69.1143 -169.6534 -50.7099 -173.4635 -52.2312 66.7123 43.4126 161.8277 -77.4416 166.2847 -75.3002 45.4305 -79.7373 38.6777 159.4084 144.8913 -97.2953 31.765 19.5911 137.4046 -93.5352 -94.7003 23.1132 152.1734 -140.2337 40.8077 -17.1067 163.9346 98.476 -80.4827 -167.7249 67.9752 -45.9577 75.3643 -48.9356 -162.8686 -53.8223 -178.1221 67.9449 -168.6745 11.412 11.2983 -168.6152 3.2648 -176.8307 -179.2183 0.6862 8.5994 -170.7849 -172.3757 8.24 -1.1511 178.9048 -179.9526 0.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9707 LenP2D= 32563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.09D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00333 0.00384 0.00471 0.00553 0.00584 0.00937 0.01005 0.01309 0.01473 0.01862 0.01945 0.02004 0.02966 0.03038 0.03253 0.03356 0.03577 0.03710 0.03844 0.04099 0.04283 0.04447 0.04554 0.04647 0.04747 0.04939 0.05223 0.05344 0.05365 0.05545 0.05567 0.05698 0.05730 0.06457 0.06563 0.07685 0.07980 0.08473 0.08724 0.08846 0.09849 0.12885 0.13699 0.13999 0.14534 0.15425 0.15744 0.15937 0.15994 0.16000 0.16000 0.16007 0.16034 0.16052 0.16093 0.16744 0.18331 0.19521 0.20639 0.21658 0.22929 0.24507 0.24991 0.25085 0.25189 0.26048 0.27414 0.27767 0.28385 0.28554 0.29118 0.29576 0.29721 0.30005 0.30986 0.31263 0.31360 0.31626 0.31769 0.32035 0.32418 0.32503 0.32560 0.32642 0.32837 0.33739 0.33796 0.33964 0.34105 0.34157 0.34399 0.35095 0.35264 0.35688 0.36097 0.36534 0.44655 0.52818 0.60086 0.85724 1.04542 RFO step: Lambda=-8.88947315D-07. 1 2 0.00115917 0.00000088 0.00000238 0.00000229 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 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 2.84869 2.68282 2.38169 2.34895 2.98630 2.94757 2.94900 2.95597 2.94829 2.88283 2.10808 2.94426 2.92730 2.09269 2.92043 2.09111 2.09003 2.94528 2.87599 2.10039 2.89506 2.09116 2.09644 2.09057 2.80471 2.58046 2.06815 2.08461 2.08763 2.08769 2.84020 2.56098 2.09226 2.08653 2.08832 2.06431 2.06965 2.07131 1.91436 2.01623 1.78880 1.95377 1.95376 1.92338 1.81368 2.04542 1.79591 1.87968 2.05257 1.84418 1.83027 1.94196 1.95853 1.89707 1.89081 1.89667 1.87682 2.00317 1.90723 1.90253 1.89931 1.89987 1.84517 2.01510 2.01473 1.90199 1.78850 1.86156 1.87046 1.82913 1.87129 1.84398 2.03060 1.93017 1.94431 2.02303 1.90383 1.89712 1.88608 1.88602 1.86126 2.18472 2.22309 1.87518 1.96850 2.13342 2.17782 1.95204 1.95147 1.90226 1.89023 1.87958 1.88579 1.88652 2.26634 2.13033 1.94243 1.95521 1.92622 1.88819 1.87597 1.87260 1.90853 2.14990 2.22373 2.13226 1.88649 2.26440 2.13465 2.09060 2.05793 -0.37771 -2.54582 1.66187 -3.01272 0.13745 -1.50127 2.50080 0.57312 2.65266 0.37155 -1.55614 0.71915 -1.56197 2.79353 0.47510 -1.66358 2.61089 2.51347 0.37479 -1.63393 -1.76049 2.38401 0.37530 2.80115 -0.36016 0.62993 -2.53138 -1.44536 1.67651 -1.29959 0.82371 2.90733 0.96984 3.09315 -1.10642 3.06583 -1.09405 0.98957 1.31386 -2.84748 -0.77404 -2.81396 -0.69211 1.38133 -0.77941 1.34244 -2.86731 -0.28166 2.94512 -2.55844 0.66833 1.68267 -1.37374 -0.90601 1.22674 -3.03339 -3.06685 -0.93410 1.08895 1.18212 -2.96832 -0.94526 -0.94165 1.17482 -3.02297 1.20922 -2.95750 -0.87210 -3.02697 -0.91050 1.17489 0.80886 2.89322 -1.28491 2.95180 -1.24702 0.85803 -1.32837 0.75599 2.86104 2.65681 -1.56347 0.67735 0.45188 2.51479 -1.52757 -1.51063 0.55228 2.79310 -2.58778 0.55363 -0.38261 2.75880 1.57329 -1.56848 -3.03620 1.10486 -0.90293 1.20728 -0.93484 -2.94263 -1.02664 3.11442 1.10663 -2.95766 0.13850 0.20421 -2.98281 0.05452 -3.03921 3.10839 0.01466 0.16667 -2.96548 -2.97476 0.17627 -0.00998 3.13462 3.13141 -0.00718 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0.00113 0.00063 -0.00210 0.00002 -0.00218 -0.00006 -0.00168 0.00044 0.00080 0.00085 0.00054 0.00163 0.00168 0.00137 0.00093 0.00098 0.00068 -0.00135 -0.00154 -0.00136 -0.00036 -0.00055 -0.00037 -0.00117 -0.00136 -0.00118 0.00136 0.00036 0.00060 -0.00040 0.00116 0.00016 0.00040 0.00018 0.00026 0.00018 -0.00004 0.00004 0.00046 0.00023 0.00032 0.00162 0.00167 0.00167 0.00174 0.00179 0.00179 0.00143 0.00148 0.00148 -0.00141 -0.00121 -0.00143 -0.00182 -0.00162 -0.00185 -0.00095 -0.00075 -0.00098 0.00049 -0.00029 0.00032 0.00043 -0.00035 0.00026 0.00044 -0.00034 0.00028 -0.00047 -0.00008 -0.00016 0.00023 -0.00018 0.00021 0.00033 0.00082 0.00021 0.00065 0.00114 0.00054 0.00010 0.00059 -0.00002 0.00307 0.00221 0.00089 0.00003 -0.00144 -0.00053 -0.00038 0.00052 -0.00003 0.00022 -0.00038 -0.00013 -0.00092 -0.00048 -0.00049 -0.00005 2.84883 2.68295 2.38195 2.34920 2.98633 2.94720 2.94878 2.95574 2.94853 2.88277 2.10772 2.94401 2.92730 2.09246 2.92022 2.09109 2.09001 2.94529 2.87548 2.10034 2.89509 2.09132 2.09657 2.09057 2.80482 2.58044 2.06832 2.08477 2.08768 2.08782 2.84014 2.56100 2.09233 2.08656 2.08843 2.06439 2.06978 2.07139 1.91368 2.01656 1.78863 1.95432 1.95337 1.92328 1.81336 2.04558 1.79630 1.87957 2.05283 1.84400 1.82962 1.94211 1.95885 1.89708 1.89040 1.89660 1.87681 2.00278 1.90708 1.90228 1.89940 1.90006 1.84578 2.01536 2.01461 1.90184 1.78855 1.86154 1.87043 1.82932 1.87063 1.84395 2.03045 1.93041 1.94468 2.02301 1.90341 1.89689 1.88617 1.88628 1.86163 2.18466 2.22306 1.87532 1.96838 2.13369 2.17775 1.95223 1.95091 1.90207 1.89047 1.87979 1.88592 1.88629 2.26634 2.13055 1.94221 1.95525 1.92609 1.88833 1.87611 1.87265 1.90854 2.14988 2.22370 2.13220 1.88698 2.26396 2.13456 2.09060 2.05802 -0.37800 -2.54568 1.66192 -3.01275 0.13765 -1.50160 2.49966 0.57257 2.65275 0.37082 -1.55626 0.71948 -1.56245 2.79365 0.47692 -1.66148 2.61249 2.51501 0.37661 -1.63261 -1.75965 2.38515 0.37592 2.79906 -0.36014 0.62775 -2.53145 -1.44704 1.67695 -1.29880 0.82456 2.90787 0.97147 3.09483 -1.10504 3.06676 -1.09307 0.99025 1.31251 -2.84902 -0.77540 -2.81432 -0.69266 1.38096 -0.78058 1.34108 -2.86849 -0.28029 2.94547 -2.55784 0.66793 1.68383 -1.37359 -0.90560 1.22692 -3.03313 -3.06667 -0.93415 1.08899 1.18258 -2.96808 -0.94494 -0.94003 1.17649 -3.02130 1.21096 -2.95571 -0.87031 -3.02554 -0.90902 1.17638 0.80745 2.89201 -1.28635 2.94998 -1.24864 0.85619 -1.32932 0.75524 2.86007 2.65729 -1.56376 0.67767 0.45231 2.51444 -1.52731 -1.51019 0.55194 2.79338 -2.58824 0.55355 -0.38277 2.75903 1.57312 -1.56827 -3.03588 1.10568 -0.90272 1.20793 -0.93370 -2.94210 -1.02655 3.11501 1.10661 -2.95460 0.14071 0.20510 -2.98278 0.05308 -3.03974 3.10800 0.01518 0.16664 -2.96526 -2.97514 0.17615 -0.01090 3.13414 3.13092 -0.00723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000042 0.004909 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.350977e-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 R37 R38 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 18 18 9 17 11 17 5 7 11 13 6 12 19 10 15 20 8 21 22 9 14 23 10 24 25 26 16 16 27 28 29 30 17 18 31 32 33 34 35 36 1.5075 1.4197 1.2603 1.243 1.5803 1.5598 1.5605 1.5642 1.5602 1.5255 1.1155 1.558 1.5491 1.1074 1.5454 1.1066 1.106 1.5586 1.5219 1.1115 1.532 1.1066 1.1094 1.1063 1.4842 1.3655 1.0944 1.1031 1.1047 1.1048 1.503 1.3552 1.1072 1.1041 1.1051 1.0924 1.0952 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 9 5 5 5 7 7 11 4 4 4 6 6 12 5 5 5 10 10 15 4 4 4 8 8 21 7 7 7 9 9 14 1 1 1 8 8 10 6 6 6 9 9 25 2 2 4 5 5 16 4 4 4 28 28 29 8 8 17 6 6 6 31 31 32 11 11 12 1 1 3 14 14 35 1 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 7 11 13 11 13 13 6 12 19 12 19 19 10 15 20 15 20 20 8 21 22 21 22 22 9 14 23 14 23 23 8 10 24 10 24 24 9 25 26 25 26 26 4 16 16 16 27 27 28 29 30 29 30 30 17 18 18 31 32 33 32 33 33 12 34 34 3 14 14 35 36 36 109.6845 115.5213 102.4905 111.9428 111.9424 110.2013 103.9163 117.194 102.8982 107.6975 117.6035 105.6638 104.8668 111.2662 112.2152 108.6941 108.3356 108.6714 107.5339 114.7735 109.2764 109.0068 108.8226 108.8544 105.7204 115.4564 115.4353 108.9762 102.4734 106.6598 107.1692 104.8014 107.2172 105.6526 116.345 110.5905 111.4006 115.9114 109.0815 108.6968 108.0642 108.0609 106.6425 125.1755 127.3739 107.4397 112.7869 122.2359 124.7797 111.8437 111.8107 108.9915 108.3023 107.692 108.0478 108.0895 129.8515 122.0591 111.2928 112.0255 110.3644 108.1854 107.485 107.2921 109.3506 123.1801 127.4106 122.1693 108.0877 129.7408 122.3067 119.7823 117.9107 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 17 17 17 9 9 7 7 7 11 11 11 13 13 13 5 5 5 11 11 11 13 13 13 5 5 7 7 13 13 5 5 5 7 7 7 11 11 11 4 4 4 12 12 12 19 19 19 4 4 6 6 19 19 5 5 5 15 15 15 20 20 20 5 5 5 10 10 10 20 20 20 4 4 4 21 21 21 22 22 22 7 7 7 14 14 14 23 23 23 7 7 9 9 23 23 1 1 1 8 8 8 24 24 24 2 2 4 4 5 5 27 27 8 8 18 18 8 8 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 9 9 9 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 8 10 24 3 14 6 12 19 6 12 19 6 12 19 8 21 22 8 21 22 8 21 22 2 16 2 16 2 16 28 29 30 28 29 30 28 29 30 10 15 20 10 15 20 10 15 20 16 27 16 27 16 27 9 25 26 9 25 26 9 25 26 31 32 33 31 32 33 31 32 33 9 14 23 9 14 23 9 14 23 1 10 24 1 10 24 1 10 24 17 18 17 18 17 18 6 25 26 6 25 26 6 25 26 12 34 12 34 11 34 11 34 1 3 1 3 35 36 35 -21.6414 -145.8648 95.2181 -172.6163 7.8752 -86.0163 143.2855 32.8372 151.9864 21.2882 -89.1601 41.2041 -89.4941 160.0577 27.2213 -95.3159 149.5932 144.0111 21.4739 -93.617 -100.8689 136.5939 21.503 160.4943 -20.6354 36.0922 -145.0375 -82.8132 96.0571 -74.4613 47.1952 166.5777 55.568 177.2245 -63.3931 175.6593 -62.6842 56.6982 75.2784 -163.1483 -44.3491 -161.2282 -39.6549 79.1443 -44.657 76.9163 -164.2845 -16.1376 168.7427 -146.588 38.2923 96.41 -78.7097 -51.9104 70.2869 -173.8005 -175.7175 -53.5203 62.3924 67.7307 -170.0721 -54.1594 -53.9528 67.3121 -173.2036 69.2831 -169.452 -49.9677 -173.4327 -52.1678 67.3165 46.3441 165.7693 -73.62 169.1258 -71.449 49.1617 -76.1101 43.3151 163.9258 152.2237 -89.5803 38.8094 25.8908 144.0868 -87.5236 -86.5528 31.6431 160.0328 -148.2687 31.7208 -21.9221 158.0675 90.143 -89.8675 -173.9617 63.3037 -51.7343 69.1722 -53.5624 -168.6004 -58.8223 178.4431 63.4051 -169.4616 7.9357 11.7004 -170.9023 3.1237 -174.1337 178.0974 0.84 9.5493 -169.9097 -170.4413 10.0997 -0.5719 179.6005 179.4164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.555984 0.000000 2.237106 7.792264 0.000000 4.346745 2.469194 5.976096 0.000000 4.380237 3.592192 6.242105 1.573426 0.000000 3.800697 4.955446 5.932184 2.642724 1.544739 0.000000 3.702450 2.959603 4.864806 1.538916 2.600747 3.496967 0.000000 2.413179 4.439148 3.599319 2.562389 2.890788 3.255832 1.530223 0.000000 1.470854 5.240817 3.477856 2.922105 2.959017 2.551405 2.560971 1.554727 0.000000 2.410432 5.721613 4.536943 3.282178 2.550897 1.546481 3.468898 2.582744 1.520953 0.000000 5.874668 1.203003 7.362768 1.565170 2.442953 3.815372 2.555550 3.861332 4.467498 4.716091 0.000000 5.890735 3.473871 7.750763 2.426581 1.518053 2.592933 3.717623 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0.15344 1.17443 0.81386 0.74445 0.56819 0.70426 0.90644 0.94096 -0.01178 0.04813 0.15916 1.17427 0.81411 0.72493 0.63806 0.87185 0.88478 0.91729 0.10787 0.15750 0.22735 1.17460 0.81368 0.79309 0.34758 0.90083 0.88230 0.70397 0.12197 0.07540 0.15021 1.17448 0.81390 0.76497 0.52157 0.90654 0.94679 0.72557 0.04788 0.08637 0.19785 1.17421 0.81416 0.72321 0.72916 0.93143 0.93779 0.85514 0.23922 0.27171 0.13625 1.17437 0.81388 0.75606 0.38160 0.88757 0.91651 0.80099 -0.16445 -0.03661 0.16569 1.17420 0.81427 0.72309 0.71860 0.92168 0.89202 0.91321 0.22043 0.18281 0.22301 1.17438 0.81399 0.75401 0.54787 0.93455 0.91102 0.78353 0.16732 0.06128 0.22161 1.17454 0.81382 0.80181 0.25266 0.88697 0.83115 0.77268 0.05280 0.21314 0.15687 1.17437 0.81408 0.75109 0.66693 0.96322 0.92611 0.75077 0.26226 0.15902 0.23341 0.50784 0.26768 0.51496 0.23853 0.51261 0.25350 0.51031 0.25828 0.50772 0.25130 0.51738 0.25586 0.51210 0.26869 0.50994 0.24887 0.52052 0.21872 0.51760 0.25758 0.51422 0.25234 0.51136 0.23406 0.51492 0.26197 0.51714 0.26172 0.51327 0.25361 0.51643 0.21364 0.51745 0.24768 0.51203 0.22842 4.5341 -1.9407 -1.3336 5.1090 -132.3714 -110.5925 -103.4123 -17.7514 2.9002 -0.3237 -16.9126 4.8662 12.0464 -17.7514 2.9002 -0.3237 135.5692 -16.5512 -12.9035 -38.4219 6.5418 -29.0182 -3.9752 5.8882 -14.4446 -0.1659 -4278.9642 -1756.3268 -456.6449 -110.3496 52.1242 -84.0500 -34.5356 23.1086 4.4687 -954.2080 -705.3410 -351.3606 2.5260 16.1471 18.3309 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.741999 0.000000 2.332316 7.925855 0.000000 4.536805 2.507952 6.169503 0.000000 4.475692 3.653301 6.400554 1.580282 0.000000 3.888590 5.049291 6.111085 2.680467 1.560167 0.000000 3.804120 2.996575 4.968263 1.559789 2.655979 3.525444 0.000000 2.429412 4.474135 3.661039 2.615619 2.964060 3.310412 1.545426 0.000000 1.507461 5.401218 3.576044 3.076569 3.056755 2.619266 2.624519 1.558575 0.000000 2.446754 5.804505 4.706111 3.339860 2.573889 1.558036 3.497069 2.625910 1.531997 0.000000 6.029844 1.260335 7.503885 1.560542 2.449349 3.860237 2.585995 3.890765 4.601188 4.758112 0.000000 5.996649 3.535464 7.903702 2.429152 1.525527 2.639502 3.777727 4.386565 4.576649 3.958982 2.326057 0.000000 4.898156 3.172655 6.626889 1.564232 2.606058 3.046798 2.562193 3.528426 3.471367 3.793392 2.460951 3.248849 0.000000 2.366298 5.479440 2.488523 3.975667 4.485714 4.715975 2.593235 1.521908 2.402083 3.740021 5.146847 5.892111 4.697048 0.000000 4.955133 6.145735 7.194698 4.014516 2.580937 1.549063 4.954702 4.647999 3.933473 2.519039 4.894553 3.006134 4.403617 6.021082 0.000000 6.720209 2.462152 8.426971 2.454876 2.409459 3.757091 3.762289 4.777968 5.260833 4.974879 1.484190 1.365519 3.230449 6.186129 4.344270 0.000000 1.419685 6.782875 1.243011 4.939032 5.170214 4.946067 3.796775 2.448590 2.393680 3.621566 6.296647 6.673808 5.445191 1.502970 6.109213 7.194922 0.000000 3.645453 5.625755 3.028756 4.689235 5.443224 5.907490 3.144418 2.606936 3.711060 5.057075 5.589350 6.720874 5.430246 1.355213 7.240584 6.783495 2.501561 0.000000 4.312074 3.980857 6.044774 2.193978 1.115548 2.149041 2.704158 2.684295 3.087370 2.632652 2.914961 2.108305 3.521823 4.137526 2.915629 2.920453 4.858561 5.058353 0.000000 4.215086 5.137384 6.463515 2.814730 2.183574 1.107404 3.797147 3.799211 2.927556 2.181408 4.002550 3.044415 2.567301 5.125708 2.158602 3.978833 5.315074 6.289045 3.055369 0.000000 4.578834 2.672040 5.418593 2.190213 3.192456 4.328895 1.106568 2.171713 3.548156 4.343057 2.581377 4.051273 3.398761 2.933195 5.627679 3.802518 4.333603 3.098296 2.983792 4.727482 0.000000 4.030536 3.231077 4.964781 2.186288 3.530426 4.215114 1.105998 2.171705 2.997963 4.124401 3.105698 4.596793 2.538578 2.725212 5.727158 4.438331 3.888326 3.049058 3.755375 4.235754 1.763780 0.000000 2.861731 4.711151 4.043115 2.971000 2.854435 3.316023 2.177347 1.111479 2.158197 2.658618 4.041080 4.176865 4.179244 2.133138 4.391843 4.688584 2.922922 3.097570 2.175967 4.080522 2.426338 3.072680 0.000000 2.096935 5.339283 3.992853 3.065634 3.385979 2.894330 2.755006 2.206089 1.106596 2.192887 4.610421 4.816214 2.947604 2.886261 4.316873 5.373596 2.898109 4.043552 3.729864 2.772430 3.818846 2.760087 3.068714 0.000000 2.685850 6.173932 4.692869 3.868084 2.892728 2.188228 3.879845 2.811785 2.152158 1.109390 5.137174 4.179877 4.639080 3.829072 2.688264 5.251718 3.692060 5.108478 2.520277 3.089254 4.512750 4.671770 2.409886 3.089313 0.000000 2.586811 6.771334 4.885658 4.269482 3.519163 2.180915 4.457763 3.539020 2.149829 1.106283 5.712965 4.792144 4.424357 4.427258 2.755357 5.870074 3.963989 5.776642 3.687276 2.459973 5.370490 4.936917 3.663791 2.527891 1.776965 0.000000 6.588036 4.550678 8.589465 3.476868 2.303497 2.963240 4.791102 5.215561 5.243772 4.344796 3.382812 1.094419 4.170855 6.729096 2.734518 2.183423 7.383041 7.631110 2.714253 3.414932 5.066585 5.639966 4.881825 5.546142 4.448617 5.047113 0.000000 4.182969 4.165629 5.974950 2.224362 2.995517 2.916818 2.795166 3.340631 2.879042 3.328325 3.458093 3.948279 1.103129 4.362810 4.345547 4.191815 4.847014 5.230447 3.842734 2.281429 3.821869 2.629077 4.135236 2.109809 4.314334 3.764271 4.771440 0.000000 5.669544 3.558564 7.564168 2.225157 2.781669 3.092407 3.537051 4.438944 4.220083 4.187234 2.728190 2.985072 1.104726 5.706101 4.168852 3.015054 6.372946 6.497639 3.852472 2.436575 4.292142 3.627932 4.950078 3.724196 5.039101 4.710392 3.737058 1.789611 0.000000 5.528940 2.889667 6.985840 2.189077 3.541209 4.136062 2.815606 4.030251 4.199616 4.769828 2.633217 4.039442 1.104760 4.977971 5.500341 3.674129 5.862386 5.467681 4.354956 3.655237 3.478620 2.427634 4.783450 3.579196 5.593335 5.404348 5.018450 1.782726 1.788053 0.000000 5.164441 6.337009 7.255227 4.360624 2.802397 2.207044 5.154216 4.735596 4.257898 2.851615 5.111396 3.136246 5.072102 6.075456 1.107175 4.486379 6.204820 7.250891 2.721805 3.092510 5.656925 6.063146 4.223081 4.867486 2.570539 3.245303 2.742898 5.106527 4.939117 6.136234 0.000000 5.938320 6.148206 8.193699 4.281117 2.917410 2.213952 5.472087 5.431495 4.801937 3.497119 4.892946 2.802390 4.511714 6.872279 1.104143 4.086298 7.072361 8.036834 3.455735 2.472244 6.106118 6.205832 5.221590 5.035041 3.757514 3.718044 2.272598 4.617006 4.016259 5.570272 1.791095 0.000000 4.939821 7.114915 7.211449 4.852969 3.535434 2.193680 5.667114 5.161618 4.165138 2.676579 5.876745 4.087413 5.052947 6.398477 1.105090 5.405866 6.228041 7.692843 3.841835 2.546572 6.432517 6.352288 4.971298 4.500777 2.880147 2.452816 3.797460 4.779036 4.826833 6.156301 1.783898 1.779251 0.000000 7.809275 2.851476 9.483235 3.498805 3.467479 4.757256 4.746947 5.825002 6.352958 6.031490 2.273920 2.206897 4.134415 7.199791 5.159662 1.092384 8.257003 7.711901 3.902103 4.938619 4.654702 5.366517 5.694231 6.448803 6.268027 6.904613 2.653664 5.148866 3.783787 4.429027 5.248407 4.738367 6.226362 0.000000 4.510122 4.943466 4.121427 4.491569 5.411502 6.144005 2.952606 2.925891 4.271253 5.538590 5.109003 6.518976 5.326981 2.150025 7.492938 6.375876 3.512236 1.095213 5.034546 6.524063 2.574078 2.846534 3.339759 4.552152 5.597666 6.376949 7.484109 5.340317 6.385459 5.225870 7.478925 8.188800 8.077404 7.214191 0.000000 4.065796 6.664422 2.766336 5.750114 6.481436 6.830683 4.212669 3.571837 4.463965 5.840850 6.672459 7.793881 6.393829 2.124537 8.140671 7.878153 2.716629 1.096088 6.081717 7.187877 4.181387 4.010330 4.031361 4.755704 5.863206 6.442067 8.686850 6.097034 7.472926 6.391225 8.146493 8.984787 8.506440 8.806324 1.877431 0.000000 0.6923486 0.3095357 0.2344090 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= 211 211 211 211 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9661 LenP2D= 32278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.21D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.585936513620 -806.712212050627 -0.126275537007 -806.802559024439 -0.090346973812 -806.218228440080 0.584330584359 -806.918205946589 -0.699977506509 -806.967333722544 -0.049127775955 -806.969968167810 -0.002634445266 -806.970026629552 -0.000058461742 -806.970045935232 -0.000019305680 -806.970051724521 -0.000005789289 -806.970325515759 -0.000273791238 -806.970326093082 -0.000000577324 -806.970325934448 0.000000158634 -806.970326173766 -0.000000239318 -806.970326181624 -0.000000007858 -806.970326182920 -0.000000001296 -806.970326183158 -0.000000000238 -806.970326183173 -0.000000000015 -806.970326183 18 8.039533565410e+02 -4.639740949363e+03 1.649342045383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78383440e+00 -7.63519865e-01 -5.24675429e-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 8 8 8 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 0.002354475 -0.010581274 0.001612257 0.007184414 0.082596238 0.009863384 -0.073642027 0.008165755 -0.000354666 0.004532030 0.004366955 -0.012939811 -0.000514580 0.002113033 0.000226747 -0.001268427 -0.006843175 0.002255613 -0.000770201 0.016145822 -0.001903185 0.003173689 0.000174073 -0.002283255 -0.001024826 -0.003731438 0.000871636 0.001118620 -0.007894260 0.007977371 -0.007600945 -0.079293669 -0.010190270 -0.011379172 -0.012289717 -0.000426774 -0.000031514 -0.003622159 0.011490147 0.005874709 -0.023170247 0.006817520 0.003173887 -0.004745717 0.003093237 0.005645146 0.017886957 0.007018545 0.045217496 0.001978112 -0.002502056 -0.011443033 0.024517196 -0.007132943 0.002680951 -0.001868322 0.005288340 -0.001447360 0.000337625 -0.006532541 0.000489451 -0.001777269 0.000338825 -0.000519535 -0.003195138 -0.000683544 -0.001810211 -0.000859040 0.008496960 -0.001409551 -0.001643776 -0.010894929 0.000832440 0.004170797 -0.001665668 0.002524521 0.002935826 0.001324482 0.006582206 -0.005115036 -0.004816168 0.003498089 0.000511161 0.002974678 0.004840053 -0.003018587 0.001439086 0.000166295 0.004775640 -0.000871573 -0.001391342 0.001608546 -0.007340240 0.005433052 -0.001393209 0.000939705 -0.003145590 -0.003621705 0.002312585 0.010942445 0.001226458 -0.003474068 0.008988440 0.003862458 -0.002751518 -0.007854098 -0.002708915 0.002422089 0.082596238 0.015208849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.989000489330 -806.989165153265 -0.000164663935 -806.989166305070 -0.000001151805 -806.989166108596 0.000000196475 -806.989166946773 -0.000000838178 -806.989166979671 -0.000000032898 -806.989166980369 -0.000000000698 -806.989166980546 -0.000000000177 -806.989166980586 -0.000000000040 -806.989166980547 0.000000000039 -806.989166981 10 8.030136412345e+02 -4.597779722872e+03 1.628934095345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 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32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13247 0.85917 0.95597 0.91879 0.99774 1.15020 1.24333 0.20194 0.34516 0.43281 1.13254 0.85913 0.97861 0.85628 1.29540 1.06056 1.00922 0.42609 0.21189 0.36367 1.13254 0.85913 0.98052 0.84777 1.05290 1.27450 1.04433 0.20148 0.43787 0.37058 1.17437 0.81383 0.71872 0.57388 0.86708 0.85220 0.85107 0.03327 -0.04259 -0.05667 1.17433 0.81397 0.72190 0.63851 0.86909 0.86906 0.88597 -0.01412 0.05116 0.17146 1.17433 0.81409 0.72224 0.56655 0.84951 0.85132 0.90986 0.05382 -0.02714 0.13097 1.17427 0.81412 0.71981 0.68887 0.84837 0.88877 0.93207 0.08226 0.14868 0.23515 1.17428 0.81396 0.72329 0.60211 0.87369 0.86950 0.89885 -0.00373 0.06917 0.15585 1.17449 0.81390 0.74459 0.57867 0.69067 0.89785 0.94316 -0.00261 0.04326 0.17592 1.17428 0.81413 0.72496 0.64203 0.86485 0.88374 0.91984 0.09742 0.15360 0.21785 1.17467 0.81372 0.79204 0.36682 0.89214 0.86726 0.69432 0.11300 0.06243 0.15819 1.17453 0.81393 0.76512 0.54316 0.89610 0.94107 0.71602 0.05385 0.08154 0.20554 1.17426 0.81419 0.72323 0.73501 0.92688 0.93541 0.84026 0.24394 0.26596 0.13619 1.17442 0.81391 0.75539 0.40595 0.87829 0.92108 0.78227 -0.15885 -0.07219 0.20647 1.17424 0.81430 0.72237 0.72385 0.91682 0.88191 0.90963 0.21874 0.17276 0.22177 1.17442 0.81403 0.75365 0.55822 0.92530 0.90468 0.77978 0.15833 0.04967 0.22874 1.17462 0.81386 0.80031 0.27745 0.88084 0.82359 0.74366 0.04130 0.20709 0.15994 1.17442 0.81410 0.75154 0.68466 0.96221 0.93253 0.71650 0.25049 0.15707 0.23866 0.50970 0.26944 0.51872 0.23616 0.51225 0.24560 0.51218 0.26113 0.51132 0.25034 0.51887 0.24783 0.51075 0.27786 0.51170 0.25164 0.51441 0.23153 0.51395 0.26254 0.51089 0.25560 0.50914 0.23939 0.51027 0.27275 0.51294 0.26539 0.51012 0.26066 0.50919 0.22587 0.51179 0.25392 0.50692 0.23506 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 O O O 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 -0.237575 -0.193400 -0.201634 0.214838 -0.181343 -0.045568 -0.532354 -0.176977 -0.059905 -0.492709 0.065408 -0.190852 -0.795316 0.293274 -0.756383 -0.346821 0.077338 -0.682165 0.220859 0.245115 0.242150 0.226692 0.238341 0.233301 0.211387 0.236662 0.254062 0.223500 0.233509 0.251472 0.216975 0.221666 0.229217 0.264938 0.234282 0.258015 0.00000 1.89713518e+00 -9.14831753e-01 -1.80693524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8220 -2.3253 -0.4593 5.3731 -134.2572 -111.5672 -103.4922 -18.9703 -0.5855 -0.0521 -17.8183 4.8717 12.9466 -18.9703 -0.5855 -0.0521 158.2225 -19.9657 0.0887 -38.0321 4.6686 -11.5907 -2.6695 3.0011 -5.4508 2.3379 -4526.5764 -1843.1027 -426.8255 -121.8364 -58.1557 -101.3735 -26.7889 -12.7429 5.0238 -1008.4542 -722.0489 -363.0976 3.5687 2.9960 25.3505 0 -806.989167 5.039E-9 7.652E-5 -13.2475045,3.6219887,9.6255157,-14.1039848,-0.4353089,-0.0387138 C01 [X(C15H18O3)] 1.8971352 -0.9148318 -0.1806935 @ -0.000124707 -0.000258516 0.000000992 -0.000021125 0.000143896 -0.000065102 -0.000161673 0.000044488 -0.000037156 -0.000148495 -0.000086050 0.000006268 0.000050550 0.000128559 -0.000011832 -0.000070447 -0.000008824 0.000017643 -0.000014243 0.000105272 -0.000008773 -0.000050865 0.000022478 0.000024978 0.000110833 0.000195334 -0.000021218 -0.000081422 -0.000074388 0.000014907 -0.000013586 -0.000187221 0.000212254 -0.000064934 0.000042980 -0.000106986 -0.000033745 0.000057272 -0.000034742 0.000041188 0.000075267 -0.000004678 -0.000024602 -0.000032978 -0.000000192 -0.000025290 -0.000084294 -0.000024372 0.000400117 0.000020422 0.000038987 0.000028350 -0.000061106 -0.000027665 0.000095681 -0.000018154 0.000090284 -0.000019704 -0.000003535 -0.000074011 0.000045309 -0.000045395 -0.000032280 0.000032629 -0.000040582 0.000032818 0.000001844 0.000017973 -0.000001088 -0.000026949 0.000026602 0.000077697 0.000041861 0.000017351 -0.000065580 0.000030692 -0.000005044 0.000014444 0.000048095 -0.000041747 -0.000004162 -0.000064687 -0.000041373 0.000010818 0.000026406 -0.000005556 -0.000057401 -0.000000146 0.000046429 -0.000003145 -0.000012727 0.000028447 -0.000018633 -0.000011537 -0.000011662 0.000019068 -0.000041979 -0.000021419 0.000017842 0.000025056 -0.000005949 0.000018455 0.000046208 0.000039230 0.000018546 -0.000011953 0.000021794 -0.000016982 228.1586999999999 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000282529 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30242.inp" -scrdir="/scratch/" chk=000282529-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 000282529 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000389 0.000087 0.030269 0.008065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.051732e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.8428579282 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.742000 0.000000 2.332315 7.925856 0.000000 4.536805 2.507952 6.169502 0.000000 4.475692 3.653301 6.400554 1.580282 0.000000 3.888591 5.049291 6.111085 2.680468 1.560167 0.000000 3.804119 2.996575 4.968262 1.559789 2.655979 3.525444 0.000000 2.429412 4.474135 3.661039 2.615619 2.964060 3.310412 1.545425 0.000000 1.507461 5.401218 3.576043 3.076569 3.056755 2.619266 2.624519 1.558575 0.000000 2.446754 5.804505 4.706111 3.339861 2.573890 1.558036 3.497069 2.625909 1.531997 0.000000 6.029844 1.260335 7.503884 1.560542 2.449348 3.860237 2.585995 3.890765 4.601188 4.758112 0.000000 5.996650 3.535464 7.903702 2.429152 1.525527 2.639502 3.777727 4.386565 4.576649 3.958983 2.326056 0.000000 4.898155 3.172655 6.626888 1.564231 2.606057 3.046797 2.562192 3.528425 3.471366 3.793391 2.460951 3.248848 0.000000 2.366297 5.479441 2.488523 3.975667 4.485714 4.715975 2.593235 1.521908 2.402083 3.740021 5.146847 5.892112 4.697047 0.000000 4.955134 6.145735 7.194697 4.014517 2.580938 1.549063 4.954702 4.647999 3.933473 2.519039 4.894553 3.006135 4.403617 6.021083 0.000000 6.720209 2.462152 8.426971 2.454876 2.409459 3.757091 3.762289 4.777968 5.260833 4.974879 1.484190 1.365519 3.230449 6.186129 4.344270 0.000000 1.419685 6.782875 1.243011 4.939032 5.170214 4.946067 3.796775 2.448591 2.393680 3.621566 6.296647 6.673808 5.445191 1.502970 6.109213 7.194923 0.000000 3.645453 5.625755 3.028757 4.689234 5.443223 5.907490 3.144417 2.606936 3.711060 5.057074 5.589350 6.720874 5.430246 1.355213 7.240583 6.783494 2.501561 0.000000 4.312074 3.980857 6.044774 2.193978 1.115548 2.149041 2.704158 2.684295 3.087370 2.632652 2.914961 2.108305 3.521823 4.137526 2.915630 2.920453 4.858561 5.058353 0.000000 4.215086 5.137384 6.463514 2.814730 2.183574 1.107404 3.797146 3.799210 2.927556 2.181408 4.002550 3.044415 2.567300 5.125708 2.158602 3.978832 5.315074 6.289044 3.055369 0.000000 4.578834 2.672040 5.418593 2.190213 3.192456 4.328895 1.106569 2.171713 3.548156 4.343057 2.581377 4.051273 3.398761 2.933195 5.627679 3.802518 4.333603 3.098296 2.983792 4.727482 0.000000 4.030537 3.231077 4.964781 2.186287 3.530426 4.215114 1.105998 2.171705 2.997963 4.124402 3.105698 4.596793 2.538578 2.725213 5.727158 4.438330 3.888327 3.049058 3.755375 4.235753 1.763779 0.000000 2.861732 4.711151 4.043115 2.971000 2.854435 3.316024 2.177347 1.111479 2.158198 2.658619 4.041080 4.176865 4.179244 2.133137 4.391844 4.688585 2.922922 3.097569 2.175967 4.080522 2.426338 3.072681 0.000000 2.096935 5.339284 3.992853 3.065635 3.385979 2.894330 2.755006 2.206089 1.106596 2.192887 4.610421 4.816214 2.947603 2.886262 4.316873 5.373596 2.898109 4.043552 3.729865 2.772429 3.818846 2.760087 3.068715 0.000000 2.685850 6.173932 4.692868 3.868084 2.892727 2.188227 3.879845 2.811785 2.152158 1.109390 5.137173 4.179878 4.639079 3.829072 2.688264 5.251718 3.692060 5.108477 2.520277 3.089253 4.512750 4.671770 2.409887 3.089313 0.000000 2.586812 6.771334 4.885657 4.269482 3.519163 2.180916 4.457763 3.539020 2.149830 1.106283 5.712965 4.792144 4.424357 4.427258 2.755357 5.870074 3.963989 5.776642 3.687276 2.459974 5.370490 4.936918 3.663792 2.527892 1.776965 0.000000 6.588036 4.550678 8.589464 3.476869 2.303497 2.963239 4.791102 5.215561 5.243772 4.344797 3.382811 1.094420 4.170854 6.729096 2.734518 2.183423 7.383041 7.631110 2.714252 3.414932 5.066585 5.639966 4.881825 5.546141 4.448617 5.047113 0.000000 4.182969 4.165629 5.974950 2.224362 2.995517 2.916818 2.795166 3.340631 2.879042 3.328325 3.458093 3.948278 1.103128 4.362810 4.345546 4.191814 4.847014 5.230447 3.842734 2.281429 3.821868 2.629077 4.135236 2.109809 4.314333 3.764271 4.771439 0.000000 5.669544 3.558565 7.564168 2.225158 2.781670 3.092407 3.537051 4.438944 4.220083 4.187234 2.728191 2.985072 1.104727 5.706101 4.168852 3.015054 6.372947 6.497639 3.852473 2.436575 4.292141 3.627932 4.950079 3.724195 5.039101 4.710393 3.737059 1.789610 0.000000 5.528941 2.889668 6.985840 2.189077 3.541209 4.136063 2.815607 4.030251 4.199616 4.769828 2.633218 4.039441 1.104760 4.977972 5.500341 3.674129 5.862387 5.467682 4.354956 3.655236 3.478620 2.427635 4.783451 3.579196 5.593335 5.404348 5.018450 1.782726 1.788052 0.000000 5.164441 6.337010 7.255226 4.360624 2.802398 2.207043 5.154216 4.735596 4.257898 2.851616 5.111396 3.136247 5.072101 6.075456 1.107175 4.486379 6.204820 7.250890 2.721805 3.092510 5.656925 6.063147 4.223082 4.867486 2.570539 3.245303 2.742899 5.106527 4.939118 6.136234 0.000000 5.938320 6.148206 8.193698 4.281117 2.917409 2.213952 5.472087 5.431494 4.801937 3.497119 4.892945 2.802389 4.511714 6.872278 1.104143 4.086298 7.072361 8.036833 3.455735 2.472244 6.106118 6.205832 5.221591 5.035041 3.757514 3.718044 2.272597 4.617005 4.016259 5.570272 1.791096 0.000000 4.939822 7.114915 7.211449 4.852970 3.535434 2.193680 5.667114 5.161618 4.165139 2.676580 5.876744 4.087413 5.052947 6.398478 1.105089 5.405866 6.228041 7.692843 3.841835 2.546573 6.432517 6.352289 4.971299 4.500777 2.880147 2.452816 3.797459 4.779036 4.826834 6.156301 1.783897 1.779251 0.000000 7.809276 2.851476 9.483235 3.498806 3.467480 4.757257 4.746948 5.825003 6.352958 6.031491 2.273920 2.206897 4.134416 7.199792 5.159662 1.092384 8.257003 7.711901 3.902104 4.938619 4.654702 5.366517 5.694232 6.448803 6.268027 6.904614 2.653665 5.148866 3.783788 4.429027 5.248408 4.738367 6.226362 0.000000 4.510122 4.943467 4.121427 4.491569 5.411502 6.144006 2.952607 2.925892 4.271253 5.538590 5.109003 6.518976 5.326981 2.150025 7.492939 6.375876 3.512236 1.095212 5.034547 6.524063 2.574079 2.846534 3.339758 4.552152 5.597666 6.376949 7.484109 5.340317 6.385460 5.225871 7.478925 8.188800 8.077404 7.214191 0.000000 4.065796 6.664423 2.766336 5.750114 6.481436 6.830684 4.212670 3.571838 4.463965 5.840850 6.672460 7.793881 6.393829 2.124537 8.140671 7.878154 2.716629 1.096089 6.081717 7.187877 4.181388 4.010330 4.031360 4.755704 5.863206 6.442067 8.686850 6.097034 7.472926 6.391226 8.146494 8.984787 8.506441 8.806325 1.877431 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,13,12,16,10,7,6,14,8,5,9,11,17,4,2,3,1/CRV:2.3,4.3,5.3,9.3,13.3,14.3,16.1,17.1/rA:36OO1O1CCCCCCCC3C3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s7;s1s8;s6s9;s2s4;s5;s4;s8;s6;s11s12;s1s3s14;s14;s5;s6;s7;s7;s8;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6923486 0.3095357 0.2344090 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= 10440 NPrTT= 53082 LenC2= 9661 LenP2D= 32278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.21D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.615346564110 -806.726554462520 -0.111207898410 -806.772286496300 -0.045732033780 -806.345133513926 0.427152982374 -806.961089676652 -0.615956162726 -806.985011538778 -0.023921862126 -806.988939821879 -0.003928283101 -806.989033384738 -0.000093562859 -806.989043182784 -0.000009798046 -806.989049252984 -0.000006070200 -806.989113374670 -0.000064121686 -806.989113579567 -0.000000204897 -806.989113729896 -0.000000150329 -806.989113979345 -0.000000249448 -806.989114035418 -0.000000056073 -806.989114037645 -0.000000002227 -806.989114037793 -0.000000000148 -806.989114037802 -0.000000000010 -806.989114037835 -0.000000000032 -806.989114038 19 8.030138747592e+02 -4.597780068607e+03 1.628934221882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.75D+02 8.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.69D+02 1.96D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 5.81D-01 6.79D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 2.57D-04 1.33D-03. 62 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.83D-08 1.41D-05. 7 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.28D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.15D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 503 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.444 -7.028 183.421 1.586 1.260 109.428 297.447 -5.459 380.989 -0.141 1.569 194.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.700S 2018-03-31T00:49:46.000+02:00 -18.80474 -18.76239 -18.76092 -10.02782 -9.99152 -9.97577 -9.94377 -9.94050 -9.94009 -9.93761 -9.93604 -9.93125 -9.92604 -9.92260 -9.91654 -9.91616 -9.90734 -9.90514 -1.00374 -0.95594 -0.93983 -0.81076 -0.77045 -0.74945 -0.72169 -0.69751 -0.66278 -0.63940 -0.62338 -0.60000 -0.58823 -0.55530 -0.53673 -0.50395 -0.49717 -0.47909 -0.46370 -0.44952 -0.43901 -0.43143 -0.41785 -0.41401 -0.40679 -0.39295 -0.38575 -0.38085 -0.37690 -0.37135 -0.36578 -0.36149 -0.35347 -0.34703 -0.33929 -0.33210 -0.32960 -0.31782 -0.31315 -0.31125 -0.30601 -0.30146 -0.29291 -0.25565 -0.25402 -0.24933 -0.22710 -0.20702 -0.10404 -0.09349 -0.00805 0.01240 0.03468 0.06099 0.06449 0.07159 0.07704 0.08232 0.09655 0.10031 0.10568 0.11422 0.11597 0.12087 0.12226 0.13058 0.13528 0.13942 0.14052 0.14800 0.15090 0.15688 0.16625 0.17193 0.17637 0.17776 0.18597 0.19796 0.20255 0.20812 0.21101 0.21701 0.22131 0.23631 0.24548 0.24845 0.26021 0.26577 0.27333 0.28079 0.29303 0.29888 0.30771 0.31188 0.31664 0.31932 0.32811 0.33300 0.34421 0.35094 0.35758 0.36447 0.37088 0.37781 0.38222 0.38713 0.40166 0.40597 0.41363 0.41696 0.42179 0.42433 0.44847 0.44948 0.45603 0.46125 0.47370 0.47934 0.48555 0.50256 0.50774 0.51828 0.53047 0.53901 0.55208 0.56947 0.58424 0.60322 0.61467 0.63577 0.64828 0.67127 0.71420 0.72953 0.75600 0.77309 0.78391 0.79505 0.81134 0.82190 0.82940 0.84553 0.86524 0.87643 0.88509 0.89205 0.91783 0.94082 0.94558 0.95400 0.96323 0.97774 0.98413 1.00854 1.02380 1.03898 1.06560 1.07829 1.09078 1.10544 1.13261 1.13668 1.14126 1.16820 1.17540 1.18225 1.21577 1.23402 1.24486 1.27998 1.29168 1.32286 1.35351 1.38935 1.46170 1.50961 1.58966 1.67902 1.70371 1.79879 22.33511 22.41749 22.50419 22.50600 22.52321 22.56531 22.58386 22.62655 22.63652 22.66191 22.67180 22.69104 22.69960 22.70758 22.73407 41.52429 41.54943 41.55972 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 O O O 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 -0.237585 -0.193401 -0.201631 0.214793 -0.181109 -0.045683 -0.532418 -0.176917 -0.059773 -0.492748 0.065427 -0.190906 -0.795332 0.293262 -0.756373 -0.346800 0.077333 -0.682179 0.220803 0.245130 0.242149 0.226685 0.238319 0.233240 0.211399 0.236673 0.254074 0.223497 0.233517 0.251477 0.216972 0.221668 0.229213 0.264924 0.234284 0.258016 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 O C C C C C C C C C C C C C C C -0.237585 -0.193401 -0.201631 0.214793 0.039694 0.199447 -0.063584 0.061403 0.173467 -0.044676 0.065427 0.063168 -0.086841 0.293262 -0.088520 -0.081876 0.077333 -0.189880 0.00000 -1.91976921e+00 8.64402181e-01 -1.89307059e-01 1.90444471e+02 -7.02845903e+00 1.83420575e+02 1.58605067e+00 1.26029617e+00 1.09427576e+02 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