Gaussian 09 GINC-KIMIK2022 CBGUSER 000044106 EM64L-G09RevD.01 11-May-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 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1595.inp" -scrdir="/scratch/" chk=000044106.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 000044106 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 16 16 12 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 34 8 35 4 5 7 8 22 6 10 9 13 14 15 16 23 11 17 12 24 12 18 19 14 25 26 16 27 28 29 30 31 20 32 21 33 21 36 37 1.4283 0.9726 1.4285 0.9724 1.5221 1.4299 1.4133 1.5416 1.0947 1.4161 1.4167 1.4056 1.4002 1.3956 1.4658 1.4966 1.0968 1.4019 1.5068 1.4073 1.0888 1.4074 1.4053 1.4056 1.3915 1.0849 1.0879 1.3374 1.0849 1.0861 1.0946 1.0944 1.0909 1.3948 1.0836 1.395 1.0882 1.3909 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 4 4 5 1 1 1 3 3 8 3 3 6 5 5 9 3 3 14 2 2 2 4 4 16 6 6 11 5 5 12 9 9 12 10 10 11 6 6 14 7 7 13 7 7 16 8 8 15 9 9 9 29 29 30 11 11 20 12 12 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 35 5 7 7 3 8 22 8 22 22 6 10 10 9 13 13 14 15 15 4 16 23 16 23 23 11 17 17 12 24 24 12 18 18 11 19 19 14 25 25 13 26 26 16 27 27 15 28 28 29 30 31 30 31 31 20 32 32 21 33 33 21 36 36 20 37 37 108.2634 107.5741 121.6038 118.4114 119.9162 106.7183 109.063 107.8916 114.7569 110.1236 108.0869 118.7846 124.1234 117.0909 120.3847 119.9763 119.6376 120.0003 121.2173 118.7806 108.6301 108.3444 107.4815 114.1624 109.6402 108.3732 121.693 119.5539 118.753 122.6678 119.8315 117.5001 118.9707 121.6106 119.4184 119.1872 121.6176 119.1952 120.9993 123.6316 115.3544 120.3042 120.8431 118.8494 120.7813 118.8458 120.326 122.6505 117.9989 119.3443 110.2058 112.1015 114.8455 109.4427 108.7193 101.1109 120.714 124.0268 115.2297 120.7922 120.4834 118.7243 119.9261 120.0726 120.0 119.954 119.983 120.0629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 35 35 35 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 10 10 3 3 6 6 5 5 13 13 5 5 9 9 3 3 15 15 3 3 14 14 2 2 4 4 23 23 6 6 17 17 6 6 6 11 11 11 5 5 24 24 9 9 18 18 9 9 12 12 10 10 11 11 6 6 25 25 7 7 27 27 11 11 32 32 12 12 33 33 18 18 36 36 1 1 1 2 2 2 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 8 8 8 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 3 8 22 4 16 23 1 8 22 1 8 22 6 10 6 10 14 15 14 15 2 16 23 2 16 23 2 16 23 9 13 9 13 12 24 12 24 11 17 11 17 14 25 14 25 13 26 13 26 16 27 16 27 15 28 15 28 15 28 12 18 12 18 29 30 31 29 30 31 11 19 11 19 10 19 10 19 20 32 20 32 21 33 21 33 7 26 7 26 8 28 8 28 21 36 21 36 20 37 20 37 19 37 19 37 62.2924 -62.2081 -179.3839 63.1505 -172.3175 -55.4075 79.6535 -159.4126 -37.1986 -97.3316 23.6024 145.8163 -178.5395 1.0669 -1.5991 178.0074 178.1095 -1.404 1.0721 -178.4414 -151.6908 87.2939 -34.5035 88.6714 -32.3439 -154.1413 -34.6389 -155.6542 82.5484 -179.4952 0.9431 0.8707 -178.691 179.6046 -0.6913 -0.7827 178.9213 -0.4325 179.7146 179.1308 -0.7221 0.2541 -178.2883 -179.311 2.1466 0.1362 179.4689 179.6615 -1.0058 -12.4654 170.0189 168.0153 -9.5003 -100.3974 78.6844 20.7762 -160.142 143.2681 -37.6501 -0.1487 -179.969 179.7053 -0.115 -82.904 39.2556 153.9159 97.2387 -140.6016 -25.9414 0.228 -179.7831 -179.4826 0.5064 0.2504 -179.7388 -179.9253 0.0855 179.7951 -2.2794 -0.0244 177.9011 179.9216 0.0128 -0.0895 -179.9983 -0.8101 179.8439 177.8469 -1.4991 1.7797 -177.2902 179.2586 0.1887 -0.0349 179.541 -178.1344 1.4415 0.0308 -179.853 179.9412 0.0574 0.0318 179.9156 -179.5444 0.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11169 LenP2D= 36506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.20D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00158 0.00530 0.00968 0.01212 0.01275 0.01515 0.01580 0.01708 0.01842 0.01878 0.01901 0.01932 0.01967 0.02001 0.02004 0.02010 0.02047 0.02087 0.02090 0.02100 0.02139 0.02161 0.02170 0.02176 0.02184 0.02187 0.02217 0.03927 0.04342 0.05554 0.06049 0.06987 0.07230 0.07610 0.08332 0.14115 0.14839 0.15409 0.15958 0.15981 0.15995 0.15997 0.16000 0.16001 0.16014 0.16039 0.16066 0.16199 0.16331 0.16373 0.17215 0.19551 0.21486 0.22005 0.22588 0.22829 0.23649 0.23829 0.24509 0.24842 0.24976 0.25042 0.25790 0.26317 0.29665 0.31767 0.31952 0.32865 0.33982 0.34256 0.34316 0.34619 0.34736 0.35011 0.35031 0.35060 0.35204 0.35267 0.35269 0.35329 0.35413 0.35508 0.35896 0.36280 0.39351 0.39986 0.40735 0.41097 0.41553 0.41862 0.43047 0.43542 0.43756 0.44690 0.45052 0.45555 0.45770 0.46169 0.46949 0.49802 0.52866 0.53059 0.56397 0.67057 RFO step: Lambda=-2.84697393D-08. 1 2 0.00044747 0.00000022 0.00000022 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.82243 1.87389 2.80951 1.87591 2.86990 2.73811 2.65717 2.94076 2.08738 2.76318 2.67456 2.70593 2.72757 2.72091 2.78066 2.84778 2.10000 2.70538 2.87531 2.66981 2.06774 2.76458 2.73076 2.72530 2.62034 2.06649 2.07232 2.57404 2.07364 2.06892 2.08983 2.09166 2.07605 2.63014 2.06634 2.62467 2.07195 2.71535 2.07058 2.06985 1.88808 1.89013 2.10510 2.07559 2.10134 1.92864 1.90288 1.80242 2.02280 1.92897 1.86424 2.08881 2.12591 2.06836 2.10965 2.05436 2.11911 2.08626 2.10954 2.08734 1.95104 1.84243 1.91350 1.99703 1.83558 1.92486 2.08737 2.07166 2.12413 2.12163 2.09450 2.06658 2.08141 2.15595 2.04578 2.09740 2.10008 2.08571 2.11988 2.08440 2.07887 2.11493 2.07075 2.09738 2.13655 2.04824 2.09799 2.11085 2.04858 2.12173 1.94095 1.94158 1.96829 1.87016 1.86868 1.86923 2.12420 2.09180 2.06718 2.11608 2.06383 2.10328 2.10608 2.09213 2.08497 2.08848 2.10485 2.08985 0.70062 -1.54175 2.76381 1.27432 -2.82728 -0.75412 1.29748 -2.81026 -0.68666 -1.79269 0.38276 2.50636 -3.12833 -0.00230 -0.03892 3.08711 3.10301 -0.04832 0.01273 -3.13860 -2.52323 1.66692 -0.44798 1.57129 -0.52174 -2.63665 -0.58644 -2.67948 1.48881 -3.12053 0.03390 0.03611 -3.09265 3.13164 -0.04356 -0.02534 3.08264 -0.01962 3.12831 3.10866 -0.02660 -0.00330 3.12946 -3.13198 0.00077 0.01865 -3.13983 -3.11333 0.01137 -0.15066 3.02157 2.98119 -0.12977 -1.79996 1.27431 0.35272 -2.85619 2.41764 -0.79127 -0.00755 -3.13882 3.12751 -0.00376 -0.98365 1.09952 -3.08308 2.16442 -2.03560 0.06499 -0.00141 3.14038 -3.10991 0.03188 0.01836 -3.12343 -3.13291 0.00849 3.12674 -0.01326 -0.00472 3.13846 3.13467 -0.00689 -0.00673 3.13490 -0.02326 3.13548 3.12714 0.00269 -0.01895 -3.09038 3.09116 0.01973 -0.00110 -3.14123 3.13892 -0.00121 0.00079 -3.14085 -3.14084 0.00071 0.00320 -3.13834 -3.13985 0.00179 -0.00009 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 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0.00005 0.00007 -0.00009 -0.00007 0.00005 0.00004 0.00004 0.00003 -0.00013 -0.00012 -0.00015 -0.00014 -0.00019 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00004 0.00002 0.00007 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00007 0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00005 0.00003 0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00010 0.00007 0.00000 -0.00004 -0.00002 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00040 -0.00041 -0.00041 -0.00094 -0.00094 -0.00094 0.00030 0.00036 0.00029 0.00007 0.00013 0.00006 -0.00020 0.00000 0.00003 0.00023 0.00010 0.00004 -0.00013 -0.00019 -0.00011 -0.00015 -0.00007 -0.00019 -0.00024 -0.00015 -0.00011 -0.00016 -0.00008 0.00010 0.00009 -0.00010 -0.00011 0.00002 0.00001 0.00022 0.00021 -0.00012 -0.00036 -0.00011 -0.00035 -0.00010 -0.00002 -0.00011 -0.00003 0.00012 -0.00001 0.00018 0.00005 -0.00010 -0.00010 -0.00016 -0.00016 0.00014 0.00011 0.00020 0.00017 0.00011 0.00008 0.00023 0.00026 0.00047 0.00050 0.00130 0.00123 0.00139 0.00105 0.00098 0.00115 -0.00012 -0.00006 -0.00011 -0.00005 -0.00011 -0.00017 -0.00014 -0.00020 0.00008 0.00025 0.00011 0.00028 0.00006 0.00006 0.00012 0.00012 0.00000 0.00013 -0.00008 0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00008 -0.00011 -0.00008 0.00005 0.00003 0.00005 0.00003 -0.00014 -0.00012 -0.00016 -0.00015 2.82224 1.87388 2.80950 1.87592 2.86994 2.73809 2.65716 2.94079 2.08740 2.76324 2.67453 2.70589 2.72759 2.72091 2.78066 2.84780 2.10000 2.70537 2.87531 2.66981 2.06775 2.76462 2.73073 2.72527 2.62034 2.06652 2.07232 2.57404 2.07365 2.06892 2.08982 2.09165 2.07603 2.63015 2.06635 2.62467 2.07196 2.71533 2.07057 2.06985 1.88807 1.89014 2.10509 2.07558 2.10137 1.92871 1.90291 1.80241 2.02276 1.92893 1.86423 2.08880 2.12593 2.06836 2.10964 2.05434 2.11914 2.08625 2.10953 2.08736 1.95109 1.84246 1.91352 1.99699 1.83555 1.92483 2.08739 2.07167 2.12411 2.12165 2.09452 2.06654 2.08140 2.15597 2.04578 2.09738 2.10010 2.08570 2.11989 2.08442 2.07885 2.11494 2.07074 2.09738 2.13656 2.04823 2.09798 2.11083 2.04861 2.12173 1.94085 1.94164 1.96828 1.87012 1.86866 1.86932 2.12422 2.09179 2.06717 2.11609 2.06383 2.10326 2.10608 2.09210 2.08501 2.08848 2.10481 2.08989 0.70022 -1.54216 2.76340 1.27338 -2.82822 -0.75506 1.29777 -2.80990 -0.68637 -1.79263 0.38289 2.50642 -3.12854 -0.00230 -0.03890 3.08733 3.10311 -0.04828 0.01260 -3.13879 -2.52333 1.66677 -0.44805 1.57110 -0.52198 -2.63680 -0.58655 -2.67964 1.48873 -3.12044 0.03398 0.03601 -3.09276 3.13166 -0.04355 -0.02512 3.08285 -0.01974 3.12795 3.10854 -0.02695 -0.00340 3.12944 -3.13209 0.00074 0.01877 -3.13984 -3.11315 0.01142 -0.15076 3.02147 2.98103 -0.12993 -1.79982 1.27443 0.35292 -2.85602 2.41775 -0.79119 -0.00732 -3.13856 3.12798 -0.00325 -0.98236 1.10075 -3.08169 2.16547 -2.03461 0.06613 -0.00153 3.14032 -3.11002 0.03183 0.01826 -3.12360 -3.13304 0.00829 3.12683 -0.01301 -0.00461 3.13874 3.13473 -0.00683 -0.00661 3.13502 -0.02326 3.13561 3.12706 0.00275 -0.01898 -3.09038 3.09113 0.01973 -0.00104 -3.14115 3.13882 -0.00129 0.00084 -3.14082 -3.14079 0.00074 0.00306 -3.13847 -3.14001 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000008 0.003928 0.000447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.336153e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 20 21 4 34 8 35 4 5 7 8 22 6 10 9 13 14 15 16 23 11 17 12 24 12 18 19 14 25 26 16 27 28 29 30 31 20 32 21 33 21 36 37 1.4936 0.9916 1.4867 0.9927 1.5187 1.4489 1.4061 1.5562 1.1046 1.4622 1.4153 1.4319 1.4434 1.4398 1.4715 1.507 1.1113 1.4316 1.5215 1.4128 1.0942 1.463 1.4451 1.4422 1.3866 1.0935 1.0966 1.3621 1.0973 1.0948 1.1059 1.1069 1.0986 1.3918 1.0935 1.3889 1.0964 1.4369 1.0957 1.0953 -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 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 4 8 4 4 5 1 1 1 3 3 8 3 3 6 5 5 9 3 3 14 2 2 2 4 4 16 6 6 11 5 5 12 9 9 12 10 10 11 6 6 14 7 7 13 7 7 16 8 8 15 9 9 9 29 29 30 11 11 20 12 12 21 18 18 21 19 19 20 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 35 5 7 7 3 8 22 8 22 22 6 10 10 9 13 13 14 15 15 4 16 23 16 23 23 11 17 17 12 24 24 12 18 18 11 19 19 14 25 25 13 26 26 16 27 27 15 28 28 29 30 31 30 31 31 20 32 32 21 33 33 21 36 36 20 37 37 108.1792 108.2965 120.6135 118.9223 120.398 110.5032 109.0267 103.2712 115.8982 110.5216 106.8132 119.6802 121.8056 118.5083 120.8739 117.706 121.4159 119.534 120.8679 119.5957 111.7866 105.5633 109.6353 114.4213 105.1708 110.2865 119.5974 118.6976 121.704 121.5606 120.0063 118.406 119.2558 123.5269 117.2148 120.172 120.3257 119.5023 121.4602 119.4273 119.1105 121.1768 118.6451 120.1711 122.4156 117.3554 120.2057 120.9427 117.3751 121.5661 111.208 111.2441 112.7746 107.1521 107.0674 107.0989 121.7079 119.8516 118.4405 121.2424 118.2485 120.5091 120.6696 119.8705 119.4598 119.6612 120.599 119.7398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 35 35 35 5 5 5 7 7 7 4 4 7 7 4 4 5 5 1 1 1 3 3 3 22 22 22 3 3 10 10 3 3 6 6 5 5 13 13 5 5 9 9 3 3 15 15 3 3 14 14 2 2 4 4 23 23 6 6 17 17 6 6 6 11 11 11 5 5 24 24 9 9 18 18 9 9 12 12 10 10 11 11 6 6 25 25 7 7 27 27 11 11 32 32 12 12 33 33 18 18 36 1 1 1 2 2 2 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 4 4 4 8 8 8 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 11 11 11 11 17 17 17 17 17 17 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 3 8 22 4 16 23 1 8 22 1 8 22 6 10 6 10 14 15 14 15 2 16 23 2 16 23 2 16 23 9 13 9 13 12 24 12 24 11 17 11 17 14 25 14 25 13 26 13 26 16 27 16 27 15 28 15 28 15 28 12 18 12 18 29 30 31 29 30 31 11 19 11 19 10 19 10 19 20 32 20 32 21 33 21 33 7 26 7 26 8 28 8 28 21 36 21 36 20 37 20 37 19 37 19 40.1425 -88.3357 158.3547 73.0129 -161.9914 -43.208 74.3399 -161.0159 -39.3426 -102.7137 21.9306 143.6038 -179.2402 -0.1319 -2.2302 176.8781 177.7893 -2.7686 0.7292 -179.8287 -144.5702 95.5076 -25.6674 90.0285 -29.8937 -151.0687 -33.6005 -153.5227 85.3023 -178.7934 1.9421 2.0689 -177.1955 179.4296 -2.4959 -1.452 176.6225 -1.124 179.239 178.1129 -1.524 -0.1892 179.3046 -179.4495 0.0444 1.0687 -179.8991 -178.3805 0.6517 -8.632 173.123 170.8097 -7.4353 -103.1302 73.0127 20.2093 -163.6477 138.5207 -45.3363 -0.4325 -179.841 179.1932 -0.2153 -56.3592 62.9979 -176.6475 124.0119 -116.6311 3.7235 -0.0807 179.9307 -178.185 1.8264 1.0522 -178.9591 -179.5023 0.4864 179.1492 -0.7595 -0.2705 179.8208 179.6033 -0.3946 -0.3854 179.6167 -1.3326 179.6498 179.172 0.1544 -1.0859 -177.0658 177.1105 1.1306 -0.0629 -179.9792 179.8471 -0.0692 0.0455 -179.9575 -179.9566 0.0404 0.1832 -179.8138 -179.9001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.598037 0.000000 2.368044 3.255962 0.000000 1.428280 2.413331 1.522125 0.000000 3.154489 4.375616 1.429913 2.577338 0.000000 4.395616 5.444312 2.449455 3.860362 1.416050 0.000000 3.261734 3.593984 1.413341 2.522212 2.461304 2.816902 0.000000 2.419639 1.428540 2.580415 1.541567 3.891500 5.007822 2.895203 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5.138369 5.134709 5.487433 4.641096 2.676671 4.871374 4.061879 2.086101 4.458713 0.000000 6.131292 6.806687 3.944450 5.462310 3.482389 2.197756 3.446875 6.282569 2.740317 4.663046 4.163619 4.949280 1.093541 2.143346 4.658684 5.884020 2.530335 5.186845 6.372391 6.516107 7.034904 5.966759 7.218243 5.622037 0.000000 5.473481 5.553952 3.441849 4.706821 3.945583 3.462805 2.188513 4.951915 4.662947 5.359702 5.920069 6.201144 2.157261 1.096626 2.710901 4.063488 4.925527 7.192671 7.618524 8.395200 8.589549 5.508114 5.867600 5.993678 2.469784 0.000000 4.712748 4.208708 3.466507 3.987190 4.677521 4.942597 2.203004 3.499896 6.350174 5.941493 7.333223 7.143741 4.088469 2.704870 1.097325 2.136232 7.005068 8.741784 8.410556 9.751417 9.608588 4.947201 4.230778 6.163056 4.760060 2.438704 0.000000 4.200514 2.826219 4.023680 3.555176 5.470691 6.296195 3.485398 2.233138 7.711590 6.357129 8.355841 7.741962 5.906364 4.657519 2.148339 1.094827 8.696732 9.799107 8.747211 10.559538 10.086193 4.349805 2.519190 6.147958 6.795839 4.762771 2.487436 0.000000 7.355681 7.982890 5.217941 6.651391 4.221807 2.830847 5.198141 7.691406 2.180719 4.894510 3.331877 4.567751 2.848856 4.157484 6.551317 7.620075 1.105892 3.828025 5.790799 5.197106 6.053851 6.817116 8.641490 5.974671 2.277724 4.643043 6.824283 8.606318 0.000000 7.067096 8.464986 5.284267 6.705131 4.261684 2.877221 5.275047 7.865814 2.181907 4.893241 3.290854 4.532768 2.918894 4.230784 6.638896 7.750249 1.106858 3.754609 5.731973 5.111411 5.974624 7.021480 8.688904 5.960885 2.345272 4.717513 6.883394 8.745725 1.780480 0.000000 7.731891 8.943783 5.976268 7.284828 4.708520 3.476205 6.259518 8.547362 2.194580 4.943998 2.707924 4.164053 4.007174 5.393683 7.700485 8.677682 1.098598 2.587635 5.111319 3.921585 5.027735 7.337570 9.383866 6.017625 3.606485 6.021269 8.092718 9.723259 1.772871 1.774010 0.000000 7.774027 9.262757 6.436098 7.483084 5.006587 4.211201 7.087590 8.898249 2.790874 4.685290 2.203831 3.482339 5.214593 6.543728 8.558265 9.328640 2.690203 1.093462 3.927167 2.140651 3.439089 7.308622 9.616275 5.618153 5.128986 7.358807 9.140721 10.416194 3.452285 3.375648 1.903547 0.000000 4.894429 6.760102 5.063616 4.995741 4.099299 4.914614 6.415918 6.424160 4.680091 2.686460 3.493455 2.186043 6.325680 6.942349 7.525766 7.548092 6.050287 3.930577 1.096429 3.444996 2.162744 4.320143 6.686930 2.419236 7.077488 8.038151 8.522882 8.547883 6.713379 6.658839 6.157160 5.023593 0.000000 0.991621 4.268337 2.512719 2.034257 3.277602 4.384282 3.144980 2.882492 5.481696 3.621471 5.691268 4.861384 4.746988 4.243291 3.438760 3.331355 6.738395 7.016639 5.662231 7.551860 6.956975 2.855798 2.887558 3.312223 5.751259 5.000221 4.299952 4.147096 7.177228 6.710444 7.576964 7.780434 5.439957 0.000000 3.817722 0.992687 3.899770 2.797451 4.880913 6.117459 4.473263 2.030379 7.227926 5.063427 7.331806 6.336543 6.461122 5.783460 4.213871 3.232664 8.527037 8.626871 6.921971 9.022440 8.249988 2.475297 2.294003 4.491361 7.495239 6.430412 5.154631 3.623782 8.499309 8.984337 9.327609 9.454224 6.468127 4.544366 0.000000 8.416176 10.123054 7.650832 8.324732 6.225228 5.931880 8.616789 9.817233 4.689333 5.356399 3.467591 3.943702 7.191603 8.396379 10.039300 10.558591 5.059385 2.157948 3.429562 1.095703 2.194060 7.897203 10.361335 5.947008 7.333727 9.338696 10.790128 11.648468 5.812088 5.717095 4.361179 2.458299 4.344349 8.614296 10.077853 0.000000 7.270694 9.101007 7.140040 7.354987 5.906925 6.220027 8.374793 8.821274 5.410535 4.637278 3.979450 3.463275 7.649313 8.580891 9.642415 9.845679 6.366802 3.442644 2.162769 2.196789 1.095318 6.727094 9.157101 4.761604 8.128738 9.641240 10.560625 10.885890 7.117687 7.031285 6.030240 4.329377 2.503090 7.683480 8.839919 2.519132 0.000000 0.6110175 0.2011504 0.1606749 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11132 LenP2D= 36242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 237 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.549744865665 -882.667700678221 -0.117955812556 -882.851793087905 -0.184092409684 -882.864902396964 -0.013109309059 -882.868818969163 -0.003916572199 -882.872345714627 -0.003526745465 -882.872500274440 -0.000154559813 -882.872535192949 -0.000034918508 -882.872536410876 -0.000001217927 -882.872595384402 -0.000058973526 -882.872595886390 -0.000000501988 -882.872595751380 0.000000135011 -882.872596021735 -0.000000270355 -882.872596042596 -0.000000020862 -882.872596045461 -0.000000002865 -882.872596045545 -0.000000000084 -882.872596045626 -0.000000000081 -882.872596045587 0.000000000039 -882.872596046 18 8.798899660720e+02 -5.208095177572e+03 1.869525474884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41603796e-01 3.45851330e-01 2.34925359e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 6 6 6 6 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 0.010648112 -0.030409415 0.022853057 -0.012025236 0.011952489 -0.032624762 -0.014105847 0.002443964 -0.008976219 -0.002108340 0.021800764 -0.006351135 -0.002042333 -0.025872668 -0.000295451 0.021211262 0.012150155 -0.000637290 -0.009399021 -0.023164247 0.003287112 0.003728996 0.004434038 0.005773780 0.012498288 0.019976968 0.003109538 -0.011882087 -0.007379415 -0.000703054 0.000630524 0.024289543 -0.000930812 -0.024768450 -0.015357563 0.001697095 -0.033107744 0.023784099 -0.001315805 0.022820954 0.021699627 0.000328330 0.015689043 0.006395880 -0.001150565 -0.018006584 -0.013046613 0.000672789 -0.000806719 0.007416958 0.008030752 0.034581021 -0.009409702 -0.003293712 0.019130866 -0.020578584 -0.000010735 0.007349761 0.027297809 -0.001480557 -0.016672662 -0.028641718 0.002086659 0.003075517 -0.006915359 0.001284978 0.001176977 -0.007715947 0.012558708 -0.002455837 -0.003756158 0.001327986 0.007632985 0.001766811 -0.000188266 -0.005127319 0.003253099 0.000201965 -0.002248890 0.007635992 0.000938755 -0.006807087 -0.003443377 -0.001037530 0.000707007 0.006173353 -0.005962518 -0.008381230 0.004701163 -0.001348580 0.008179561 -0.005966357 -0.002628735 -0.003128312 0.007843867 0.000261558 -0.004404047 -0.003950004 0.000431205 -0.005912354 0.010784520 0.011167637 0.004840581 -0.015874778 -0.006948005 0.006287077 0.001420811 -0.000267099 0.003201571 -0.005740005 0.000138927 0.034581021 0.012387968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.900000432139 -882.900077986693 -0.000077554554 -882.900076077273 0.000001909420 -882.900078412467 -0.000002335194 -882.900167854850 -0.000089442383 -882.900168111006 -0.000000256156 -882.900167813858 0.000000297148 -882.900168344623 -0.000000530766 -882.900168354209 -0.000000009586 -882.900168354332 -0.000000000123 -882.900168354398 -0.000000000065 -882.900168354350 0.000000000048 -882.900168354 12 8.784452785396e+02 -5.158443202435e+03 1.845600108414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85941 0.94843 0.91592 1.34425 1.12966 0.94964 0.54180 0.39115 0.22555 1.13242 0.85939 0.95068 0.92069 1.33017 1.07082 1.01754 0.53030 0.29312 0.31789 1.17432 0.81366 0.74477 0.46552 0.91131 0.90125 0.78590 -0.03497 -0.07473 0.24346 1.17444 0.81387 0.73641 0.63848 0.91059 0.90125 0.73914 0.07696 0.16768 0.09199 1.17433 0.81367 0.74806 0.48639 0.91895 0.92057 0.77150 -0.11903 -0.18641 0.21780 1.17433 0.81375 0.74759 0.49737 0.92022 0.90755 0.78226 -0.12077 -0.23618 0.21340 1.17434 0.81382 0.75372 0.46395 0.91421 0.92602 0.76864 -0.13472 -0.30506 0.21177 1.17445 0.81397 0.73597 0.65759 0.89210 0.93126 0.72528 0.09156 0.20711 0.02179 1.17438 0.81376 0.74906 0.44554 0.91240 0.89884 0.76084 -0.00601 -0.04249 0.22426 1.17431 0.81383 0.74461 0.63166 0.92393 0.94129 0.76603 0.22794 0.27472 0.24937 1.17435 0.81376 0.74960 0.49793 0.91670 0.91051 0.77635 -0.09207 -0.21383 0.21814 1.17435 0.81374 0.75223 0.45339 0.93178 0.90956 0.76576 -0.15552 -0.33640 0.20639 1.17436 0.81393 0.74861 0.58997 0.93134 0.93432 0.75304 0.09470 0.15284 0.25133 1.17437 0.81396 0.74877 0.57330 0.93729 0.92031 0.75975 0.19925 0.11133 0.25547 1.17440 0.81397 0.75488 0.53550 0.90629 0.94527 0.75877 0.07590 0.15843 0.24955 1.17441 0.81407 0.75382 0.52331 0.93593 0.89715 0.75726 0.13880 -0.01624 0.23027 1.17416 0.81427 0.71935 0.73797 0.93134 0.88372 0.92359 0.25338 0.17661 0.21781 1.17437 0.81398 0.75161 0.54457 0.91269 0.94206 0.75996 0.07916 0.17824 0.25042 1.17438 0.81397 0.75291 0.56094 0.93166 0.92525 0.75606 0.13031 0.17121 0.24918 1.17441 0.81411 0.75356 0.53876 0.93965 0.91063 0.75372 0.15240 -0.02694 0.24920 1.17440 0.81412 0.75323 0.53821 0.92918 0.92343 0.75410 0.03068 0.08624 0.24683 0.51714 0.25224 0.51005 0.25923 0.51692 0.21473 0.51869 0.23118 0.51585 0.25208 0.51585 0.25027 0.51451 0.25405 0.50830 0.25369 0.50757 0.25483 0.51590 0.24661 0.51911 0.25645 0.51670 0.23287 0.48578 0.16769 0.49066 0.17226 0.51622 0.25708 0.51608 0.25377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C 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 -0.438198 -0.423010 0.069513 -0.250808 0.254187 0.300472 0.413311 -0.251092 0.069414 -0.747680 0.248560 0.484739 -0.444438 -0.493802 -0.372962 -0.208784 -0.832198 -0.407072 -0.465865 -0.259489 -0.250435 0.230617 0.230717 0.268349 0.250130 0.232066 0.233879 0.231440 0.238016 0.237598 0.237484 0.224448 0.250439 0.346524 0.337080 0.226694 0.230157 0.00000 2.74161426e-01 4.05814488e-01 3.34925795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6968 1.0315 0.8513 1.5081 -109.9379 -105.9258 -130.2291 0.9515 -6.2605 4.6995 5.4264 9.4384 -14.8648 0.9515 -6.2605 4.6995 41.1477 -0.6179 13.9422 -1.4769 -1.7151 26.3285 0.4254 -1.3642 -22.5984 -12.8320 -5964.9096 -1920.7561 -338.7047 -99.2676 -175.1291 -48.9396 76.5335 -63.6915 7.6493 -1245.9473 -1288.3462 -427.0866 12.6839 51.4827 8.4324 0 -882.9001684 7.927E-9 1.944E-5 4.0343799,7.01725,-11.0516299,0.7074423,-4.6545519,3.4939963 C01 [X(C19H16O2)] 0.2741614 0.4058145 0.3349258 @ -0.000019910 0.000032096 -0.000069263 -0.000026058 -0.000003021 0.000025097 0.000001463 0.000025664 0.000002844 0.000023350 -0.000035088 0.000116826 -0.000010443 -0.000045652 0.000007543 0.000051883 0.000024958 -0.000010238 -0.000012056 -0.000020577 0.000000801 -0.000006692 -0.000012983 -0.000036311 -0.000029073 -0.000012953 0.000000818 -0.000007526 0.000020458 -0.000003695 0.000014731 0.000034851 -0.000011474 -0.000010609 -0.000033692 0.000004506 -0.000034093 0.000000192 0.000000563 0.000020094 0.000018008 0.000000622 0.000008219 -0.000007327 -0.000002661 -0.000009693 0.000007657 0.000013222 0.000026139 0.000008113 0.000011491 0.000002083 -0.000015444 -0.000009141 0.000008393 0.000013250 -0.000000681 -0.000000776 0.000000832 -0.000005255 0.000000788 0.000004048 -0.000000492 0.000005891 -0.000005088 0.000002185 0.000001482 0.000003930 0.000013446 0.000003554 -0.000003081 0.000001506 0.000000554 0.000007339 -0.000007583 -0.000002828 -0.000004745 -0.000003968 -0.000001554 0.000000875 0.000003626 0.000002037 -0.000001128 0.000007291 -0.000008587 -0.000003834 -0.000009544 -0.000002413 0.000000701 -0.000023609 -0.000010678 -0.000004926 -0.000014468 -0.000004892 0.000008032 -0.000001811 -0.000001889 -0.000000647 0.000002086 0.000014947 -0.000001046 -0.000000008 0.000017593 -0.000005746 0.000003568 -0.000001642 0.000005379 -0.000003354 -0.000001787 0.000000597 -0.000004483 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000044106 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2486.inp" -scrdir="/scratch/" chk=000044106-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 000044106 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 16 16 12 12 12 12 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 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000037 0.024331 0.005593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.4976844976 242 568 242 73 73 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716137 0.000000 2.475098 3.384420 0.000000 1.493567 2.519815 1.518687 0.000000 3.208886 4.528339 1.448943 2.578182 0.000000 4.525005 5.645987 2.517069 3.914540 1.462210 0.000000 3.411466 3.699995 1.406113 2.519735 2.477586 2.885446 0.000000 2.483526 1.486730 2.606264 1.556181 3.929083 5.104318 2.926300 0.000000 5.572782 6.861484 3.831812 5.095486 2.517392 1.431915 4.317360 6.396724 0.000000 3.291020 4.985460 2.502830 2.970082 1.415315 2.473187 3.778599 4.477166 2.872893 0.000000 5.611998 7.154184 4.338061 5.293366 2.889451 2.474851 5.176818 6.734560 1.431623 2.492757 0.000000 4.592301 6.307707 3.800957 4.382388 2.468252 2.853995 4.945530 5.883357 2.497373 1.412804 1.462950 0.000000 5.072871 5.797294 2.851128 4.369208 2.486740 1.443369 2.462312 5.229606 2.507648 3.774110 3.806807 4.296006 0.000000 4.632626 4.993400 2.458921 3.845623 2.849087 2.468833 1.439841 4.355285 3.777703 4.263293 4.943397 5.128777 1.386623 0.000000 3.722532 3.311922 2.503085 2.896968 3.832842 4.356426 1.471461 2.497453 5.788264 5.005365 6.621966 6.276267 3.794583 2.516160 0.000000 3.369969 2.384028 2.928987 2.575235 4.375888 5.230920 2.483834 1.506978 6.637965 5.283983 7.261509 6.660098 4.937867 3.770421 1.362125 0.000000 6.943196 8.072529 5.056855 6.439536 3.897552 2.541238 5.220952 7.633405 1.521549 4.393889 2.579566 3.910115 2.916908 4.302918 6.645121 7.666917 0.000000 6.924706 8.510307 5.780863 6.683757 4.331992 3.824529 6.604667 8.141637 2.534368 3.783287 1.445057 2.482345 5.040510 6.272969 8.057398 8.704745 3.030725 0.000000 5.256241 7.081896 4.979110 5.238161 3.782979 4.296065 6.233258 6.726932 3.810962 2.476567 2.509595 1.442166 5.737854 6.537063 7.481626 7.697043 5.088921 2.834200 0.000000 7.341607 9.052529 6.568813 7.229442 5.151893 4.951632 7.567125 8.723542 3.802251 4.260769 2.477802 2.848032 6.269347 7.419449 8.976395 9.470823 4.422436 1.391810 2.443161 0.000000 6.608240 8.411877 6.233594 6.603750 4.934862 5.150692 7.412020 8.095252 4.315259 3.750230 2.884271 2.467129 6.572481 7.540373 8.726193 9.023599 5.299891 2.458062 1.388914 1.436904 0.000000 2.051420 2.546552 2.168569 1.104594 2.760334 4.181907 3.364769 2.153194 5.170453 2.698643 5.120915 4.033789 4.888348 4.578372 3.851532 3.441207 6.599114 6.428613 4.685126 6.815683 6.058599 0.000000 2.421001 2.134399 3.447218 2.135828 4.693932 5.955686 3.851879 1.111274 7.204014 5.043374 7.422567 6.441604 6.155456 5.290019 3.316296 2.160365 8.496716 8.799836 7.130808 9.270971 8.518586 2.603149 0.000000 2.732819 4.589919 2.741306 2.598874 2.179294 3.472383 4.138029 4.081178 3.966409 1.094201 3.475732 2.159654 4.660351 4.915460 5.138369 5.134709 5.487433 4.641096 2.676671 4.871373 4.061879 2.086101 4.458713 0.000000 6.131292 6.806687 3.944450 5.462310 3.482390 2.197756 3.446875 6.282569 2.740318 4.663046 4.163619 4.949280 1.093541 2.143346 4.658684 5.884021 2.530336 5.186846 6.372391 6.516107 7.034904 5.966759 7.218243 5.622037 0.000000 5.473481 5.553952 3.441850 4.706821 3.945584 3.462805 2.188513 4.951915 4.662947 5.359703 5.920069 6.201144 2.157262 1.096626 2.710901 4.063488 4.925527 7.192672 7.618524 8.395199 8.589549 5.508114 5.867600 5.993679 2.469785 0.000000 4.712748 4.208708 3.466507 3.987190 4.677521 4.942596 2.203004 3.499897 6.350174 5.941493 7.333222 7.143741 4.088469 2.704870 1.097326 2.136232 7.005068 8.741783 8.410556 9.751416 9.608588 4.947201 4.230778 6.163057 4.760060 2.438703 0.000000 4.200514 2.826218 4.023681 3.555177 5.470692 6.296195 3.485399 2.233138 7.711590 6.357129 8.355841 7.741963 5.906364 4.657519 2.148339 1.094827 8.696732 9.799107 8.747211 10.559538 10.086193 4.349804 2.519190 6.147958 6.795839 4.762770 2.487436 0.000000 7.355680 7.982889 5.217941 6.651391 4.221806 2.830847 5.198140 7.691406 2.180719 4.894510 3.331876 4.567751 2.848855 4.157484 6.551317 7.620074 1.105892 3.828025 5.790799 5.197106 6.053850 6.817116 8.641490 5.974671 2.277724 4.643043 6.824282 8.606317 0.000000 7.067095 8.464986 5.284266 6.705131 4.261684 2.877221 5.275047 7.865814 2.181907 4.893241 3.290854 4.532768 2.918894 4.230784 6.638896 7.750249 1.106859 3.754610 5.731973 5.111411 5.974624 7.021480 8.688904 5.960885 2.345272 4.717513 6.883393 8.745725 1.780480 0.000000 7.731891 8.943782 5.976268 7.284828 4.708520 3.476206 6.259518 8.547362 2.194580 4.943998 2.707923 4.164052 4.007173 5.393683 7.700485 8.677682 1.098598 2.587636 5.111319 3.921585 5.027735 7.337570 9.383866 6.017625 3.606485 6.021269 8.092717 9.723258 1.772871 1.774011 0.000000 7.774027 9.262757 6.436098 7.483084 5.006586 4.211201 7.087589 8.898249 2.790874 4.685290 2.203831 3.482338 5.214592 6.543728 8.558265 9.328639 2.690202 1.093463 3.927167 2.140651 3.439089 7.308622 9.616275 5.618153 5.128986 7.358807 9.140721 10.416194 3.452285 3.375648 1.903547 0.000000 4.894429 6.760102 5.063615 4.995741 4.099298 4.914614 6.415918 6.424160 4.680090 2.686460 3.493455 2.186043 6.325679 6.942348 7.525765 7.548092 6.050286 3.930577 1.096429 3.444995 2.162743 4.320143 6.686931 2.419236 7.077488 8.038151 8.522881 8.547883 6.713378 6.658838 6.157159 5.023593 0.000000 0.991621 4.268337 2.512719 2.034256 3.277603 4.384282 3.144980 2.882492 5.481696 3.621470 5.691268 4.861383 4.746988 4.243290 3.438760 3.331355 6.738395 7.016639 5.662231 7.551859 6.956974 2.855798 2.887559 3.312223 5.751259 5.000221 4.299952 4.147097 7.177228 6.710443 7.576963 7.780433 5.439957 0.000000 3.817722 0.992687 3.899770 2.797451 4.880913 6.117459 4.473263 2.030378 7.227926 5.063428 7.331806 6.336544 6.461122 5.783459 4.213870 3.232663 8.527037 8.626871 6.921971 9.022440 8.249988 2.475297 2.294002 4.491361 7.495239 6.430412 5.154631 3.623781 8.499309 8.984337 9.327609 9.454224 6.468127 4.544366 0.000000 8.416176 10.123054 7.650831 8.324732 6.225228 5.931880 8.616789 9.817234 4.689333 5.356398 3.467591 3.943702 7.191602 8.396379 10.039300 10.558591 5.059384 2.157947 3.429562 1.095703 2.194060 7.897203 10.361335 5.947008 7.333727 9.338696 10.790127 11.648468 5.812088 5.717095 4.361179 2.458299 4.344349 8.614296 10.077854 0.000000 7.270693 9.101007 7.140039 7.354987 5.906924 6.220027 8.374792 8.821274 5.410535 4.637277 3.979450 3.463275 7.649312 8.580890 9.642414 9.845679 6.366801 3.442643 2.162769 2.196789 1.095317 6.727094 9.157101 4.761603 8.128738 9.641239 10.560625 10.885889 7.117687 7.031285 6.030239 4.329376 2.503090 7.683480 8.839920 2.519132 0.000000 C19H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,20,19,18,14,15,13,16,10,9,7,12,11,6,5,8,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3/rA:37OOC3CC3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s5;s3;s2s4;s6;s5;s9;s10s11;s6;s7s13;s7;s8s15;s9;s11;s12;s18;s19s20;s4;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s19;s1;s2;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6110176 0.2011504 0.1606749 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= 12561 NPrTT= 64750 LenC2= 11132 LenP2D= 36242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 238 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.606487831601 -882.713234990722 -0.106747159121 -882.872309860899 -0.159074870177 -882.892060300739 -0.019750439839 -882.897506056051 -0.005445755312 -882.900167994432 -0.002661938381 -882.900234569354 -0.000066574922 -882.900273859074 -0.000039289720 -882.900275558224 -0.000001699150 -882.900148180763 0.000127377461 -882.900148596333 -0.000000415570 -882.900148523773 0.000000072560 -882.900148818649 -0.000000294876 -882.900148824948 -0.000000006299 -882.900148825830 -0.000000000882 -882.900148825933 -0.000000000103 -882.900148825987 -0.000000000054 -882.900148825926 0.000000000061 -882.900148826 18 8.784453407608e+02 -5.158443295562e+03 1.845600121477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468225. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 1.31D+03 1.99D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.17D+02 2.57D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 1.27D+00 6.51D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.60D-04 1.82D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.98D-08 3.05D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 8.17D-12 3.11D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.93D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 543 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.592 28.470 242.753 -5.935 -1.792 104.101 769.379 78.162 563.799 -16.621 1.662 173.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.400S 2017-05-11T13:33:36.000+02:00 -18.76331 -18.76150 -9.95802 -9.95670 -9.92183 -9.92167 -9.92000 -9.91922 -9.91847 -9.91800 -9.91731 -9.91301 -9.91036 -9.90950 -9.90828 -9.90808 -9.90752 -9.90688 -9.90617 -9.90157 -9.89657 -0.93292 -0.92091 -0.80617 -0.78251 -0.75147 -0.72475 -0.72012 -0.68955 -0.67628 -0.65876 -0.65281 -0.61885 -0.58472 -0.57878 -0.56081 -0.54017 -0.51983 -0.50091 -0.48029 -0.46715 -0.45925 -0.45560 -0.43418 -0.43005 -0.41569 -0.40554 -0.39794 -0.38987 -0.38863 -0.38242 -0.37532 -0.36578 -0.36142 -0.34840 -0.34701 -0.34105 -0.33544 -0.33091 -0.32100 -0.31023 -0.29718 -0.29246 -0.28964 -0.28657 -0.27270 -0.26431 -0.24762 -0.23909 -0.22692 -0.21367 -0.20738 -0.17420 -0.09959 -0.06290 -0.04259 -0.01738 0.00018 0.03036 0.05088 0.05654 0.08131 0.08875 0.10035 0.10243 0.10898 0.11125 0.11811 0.12468 0.12924 0.13413 0.13757 0.13871 0.14149 0.14712 0.15652 0.16636 0.17493 0.17978 0.18525 0.19349 0.20475 0.21081 0.21147 0.22136 0.23260 0.23697 0.23999 0.24329 0.24897 0.25818 0.26150 0.27552 0.27869 0.28138 0.29125 0.29752 0.30187 0.31101 0.31672 0.32313 0.32591 0.32722 0.33319 0.33764 0.34457 0.34929 0.35733 0.36836 0.37141 0.37350 0.37439 0.37788 0.38157 0.38534 0.39266 0.39885 0.40180 0.40699 0.41212 0.42080 0.42359 0.42641 0.43282 0.43814 0.44604 0.45413 0.45863 0.46956 0.48946 0.49258 0.50585 0.50794 0.51798 0.52345 0.53031 0.54719 0.55815 0.56413 0.57447 0.57808 0.59697 0.61421 0.61808 0.63032 0.63393 0.64394 0.65368 0.65932 0.66469 0.69021 0.70059 0.71160 0.73921 0.76628 0.77212 0.80001 0.81580 0.82431 0.83536 0.86461 0.87884 0.88680 0.90680 0.91450 0.92965 0.94266 0.95416 0.97045 0.98154 0.98709 0.99348 1.00498 1.02124 1.02278 1.03627 1.06466 1.07609 1.08537 1.08940 1.11733 1.12479 1.15742 1.16884 1.18423 1.19882 1.20657 1.23164 1.24010 1.26639 1.29560 1.31298 1.32937 1.33908 1.39147 1.41662 1.45226 1.45975 1.47454 1.67453 1.74362 22.26754 22.44618 22.49007 22.52865 22.56915 22.57374 22.60097 22.62007 22.64531 22.64790 22.65717 22.68756 22.71655 22.74147 22.76544 22.77403 22.79788 22.80695 22.84053 41.50231 41.52021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C 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 -0.438232 -0.423018 0.069530 -0.250675 0.254114 0.300594 0.413172 -0.251055 0.069364 -0.747573 0.248469 0.484747 -0.444416 -0.493751 -0.372975 -0.208825 -0.832157 -0.407023 -0.465868 -0.259464 -0.250434 0.230547 0.230710 0.268320 0.250117 0.232060 0.233873 0.231444 0.237997 0.237587 0.237485 0.224452 0.250435 0.346524 0.337082 0.226685 0.230156 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 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.091707 -0.085936 0.069530 -0.020128 0.254114 0.300594 0.413172 -0.020345 0.069364 -0.479253 0.248469 0.484747 -0.194298 -0.261691 -0.139102 0.022619 -0.119088 -0.182570 -0.215433 -0.032779 -0.020277 0.00000 -2.96275364e-01 3.91678166e-01 -3.32707779e-01 3.76591772e+02 2.84698515e+01 2.42752601e+02 -5.93465988e+00 -1.79167941e+00 1.04100669e+02 -8.0797 -1.5574 0.0006 0.0010 0.0010 5.5875 44.5770 48.8653 72.1893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5079 48.8379 72.1851 84.5347 125.3278 131.9880 135.8036 178.7359 201.8915 242.5235 256.3870 271.2573 281.3537 295.3449 325.1882 334.2083 348.2116 378.1750 430.1855 439.1894 459.4606 486.4829 498.1894 524.3912 528.1436 553.1121 569.9329 580.8901 599.0010 628.1406 651.3749 680.8836 737.5733 749.7195 757.7672 774.5605 784.2646 821.6022 833.6923 845.9368 859.6355 872.0070 875.1940 915.1616 925.5953 931.7628 959.1147 965.0805 973.0757 989.2434 989.8707 1016.9540 1028.3213 1037.9635 1054.9923 1065.4513 1118.2302 1160.7236 1162.0953 1179.5290 1184.0544 1190.2787 1209.5352 1214.7339 1239.2359 1249.0375 1272.9867 1287.1156 1311.1567 1337.5725 1350.5812 1358.3283 1372.5796 1382.5653 1402.7136 1409.1744 1421.2800 1431.9547 1440.5911 1460.3249 1471.1958 1480.9387 1502.3044 1542.5224 1560.8674 1583.7225 1609.9026 1630.0322 1657.4460 2968.9141 2981.4114 3027.0950 3049.9931 3116.3057 3119.1223 3122.0207 3126.1506 3133.9436 3150.8926 3153.4745 3159.5346 3163.7315 3167.5361 3533.3664 3555.2500 4.4703 4.6773 4.6414 2.0303 4.5649 2.5257 1.9648 4.3873 4.6226 2.2999 1.4015 1.1893 4.0591 4.1095 4.0759 4.4607 4.1333 4.2332 3.6816 4.7320 4.4488 4.3894 4.6567 3.1121 3.8842 4.7739 4.3073 4.6764 4.3026 4.5925 5.7788 4.0348 5.3107 1.4244 1.8522 3.0569 2.2326 2.6231 3.5952 1.7464 1.7193 3.8549 3.8401 3.9722 2.4442 2.8276 5.1908 1.4072 1.3605 1.3563 1.3464 2.4226 3.1531 1.6045 2.8327 1.8754 2.1931 1.1291 1.4818 1.2507 1.1717 1.1580 1.6154 1.6912 1.5506 1.7117 2.2424 2.0190 1.2687 1.3700 2.7884 2.0009 2.1314 2.1306 1.2592 2.5829 1.9780 3.6731 7.3269 2.9243 1.5931 1.0631 1.7261 5.2077 8.4835 5.6646 6.5762 6.1602 7.0152 1.0835 1.0419 1.0845 1.0971 1.0876 1.0927 1.0866 1.0882 1.0889 1.0908 1.0941 1.0976 1.0946 1.0984 1.0662 1.0665 0.0052 0.0066 0.0142 0.0085 0.0422 0.0259 0.0214 0.0826 0.1110 0.0797 0.0543 0.0516 0.1893 0.2112 0.2539 0.2936 0.2953 0.3567 0.4014 0.5378 0.5533 0.6121 0.6810 0.5042 0.6384 0.8605 0.8243 0.9297 0.9096 1.0676 1.4446 1.1021 1.7022 0.4717 0.6266 1.0805 0.8091 1.0433 1.4723 0.7363 0.7486 1.7270 1.7330 1.9601 1.2338 1.4464 2.8133 0.7722 0.7590 0.7820 0.7773 1.4761 1.9645 1.0185 1.8576 1.2543 1.6157 0.8962 1.1790 1.0253 0.9678 0.9666 1.3924 1.4703 1.4030 1.5733 2.1410 1.9707 1.2851 1.4441 2.9967 2.1752 2.3659 2.3995 1.4597 3.0219 2.3541 4.4376 8.9589 3.6743 2.0316 1.3737 2.2952 7.3006 12.1774 8.3710 10.0421 9.6436 11.3545 5.6269 5.4567 5.8549 6.0133 6.2229 6.2635 6.2399 6.2659 6.3012 6.3803 6.4103 6.4559 6.4550 6.4930 7.8430 7.9423 1.1934 0.5326 0.4952 0.6370 0.2772 1.1819 0.0343 3.3743 0.1902 7.9546 3.4154 288.7109 2.0657 2.2650 7.3387 16.4825 14.7822 1.4342 4.8995 2.3936 0.1320 3.3040 0.6464 10.4279 6.0980 2.2137 2.6906 12.8201 1.9352 7.6787 4.0001 9.0406 4.2137 34.9991 33.1728 3.6630 6.7212 1.8442 24.6716 30.4783 20.6973 8.0198 7.8102 25.9493 60.5511 32.4571 71.4221 5.7974 0.5252 0.8658 1.1643 10.7070 13.7649 1.8597 2.3234 1.1385 2.0382 14.0854 8.1125 12.8276 49.8668 14.8000 11.2557 4.5019 3.7610 9.3593 1.0729 8.0716 4.7305 40.2968 6.5501 13.3744 1.3530 0.4119 18.0659 7.3415 6.2329 0.2162 4.0517 6.6153 4.6983 12.5463 6.3987 16.1453 2.8515 1.6647 7.3629 3.2678 2.6198 32.5404 31.7662 20.6056 17.0531 11.7449 17.2333 2.1814 10.7567 4.0308 1.1797 34.6578 26.5829 24.2259 48.5531 3.1702 9.0828 8 8 6 6 6 6 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 0.15 0.01 -0.07 -0.19 0.21 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