Gaussian 09 GINC-KIMIK2072 CBGUSER 000170865 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.6128999999999 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13761.inp" -scrdir="/scratch/" chk=000170865.chk nprocshared=4 mem=3800MB #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 000170865 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 13 32 33 34 14 35 15 36 16 37 16 38 17 1.7726 1.2488 1.5317 1.5302 1.0968 1.0972 1.5318 1.0973 1.0975 1.5302 1.0967 1.0965 1.5307 1.0976 1.0977 1.5287 1.0967 1.0969 1.5081 1.0976 1.0974 1.5204 1.0963 1.0962 1.3866 1.3866 1.0946 1.0945 1.0947 1.3949 1.0864 1.3949 1.0864 1.3947 1.0868 1.3949 1.0852 1.4545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 9 9 9 32 32 33 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 32 33 34 33 34 34 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 2 16 16 113.4967 109.1021 108.6183 109.504 109.1577 106.7379 115.8305 108.4154 108.7344 108.7943 108.3416 106.3192 111.2119 109.6017 109.3891 109.4621 109.9084 107.1794 113.4014 109.0522 108.5379 109.7148 109.5786 106.3044 111.3393 109.6765 109.483 109.6028 109.5097 107.1345 111.5538 110.0553 110.0186 109.4488 109.8343 105.7658 111.4993 109.8754 109.8431 109.068 109.238 107.2144 119.3875 119.4266 121.1858 110.9912 110.2577 111.0116 108.0869 108.3082 108.0792 119.4093 121.1118 119.4788 119.4049 121.0929 119.502 119.9975 118.4374 121.5651 119.9983 117.2492 122.7525 120.0042 120.0234 119.9724 119.6988 121.2966 119.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 13 13 8 8 12 12 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 14 14 15 15 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 1 2 1 2 176.452 -60.9714 54.2201 -61.1474 61.4292 176.6207 54.8468 177.4234 -67.3851 -176.3468 -55.1756 62.0644 61.4753 -177.3534 -60.1135 -55.0433 66.128 -176.6321 177.6389 -59.7911 55.6175 55.2626 177.8327 -66.7588 -59.9211 62.6489 178.0574 -178.6607 59.8574 -57.4264 60.0863 -61.3956 -178.6794 -57.3753 -178.8571 63.8591 -176.2381 -54.5493 61.6089 61.5593 -176.7519 -60.5936 -54.7981 66.8907 -176.9511 178.5925 57.5444 -60.1669 -59.8828 179.0692 61.3578 57.3737 -63.6743 178.6143 -89.9423 89.9977 148.0185 -32.0415 32.3167 -147.7433 60.1884 179.9281 -60.3287 -178.2938 -58.554 61.1892 -61.4039 58.3358 178.079 179.9515 0.0642 0.0125 -179.8748 -179.9435 -0.0693 -0.0046 179.8696 -0.0089 -179.9895 179.8803 -0.1003 -0.007 179.9893 -179.8833 0.1131 -0.0026 179.9182 179.9774 -0.1018 0.0106 -179.9102 -179.9856 0.0936 179.9206 -0.0009 -0.1586 179.9199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 8616 LenP2D= 27141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00346 0.00358 0.00364 0.00366 0.00385 0.00497 0.00656 0.01368 0.01610 0.01916 0.02153 0.02157 0.02158 0.02179 0.02199 0.02216 0.02232 0.03459 0.03467 0.03468 0.03472 0.03538 0.03551 0.04167 0.04737 0.04809 0.04813 0.04817 0.04826 0.04873 0.05504 0.05543 0.05610 0.07070 0.08259 0.08406 0.08432 0.08438 0.08455 0.08463 0.08703 0.09421 0.12195 0.12264 0.12274 0.12277 0.12291 0.12300 0.12799 0.14758 0.15998 0.16000 0.16001 0.16002 0.16052 0.16095 0.20426 0.21898 0.21905 0.21908 0.21912 0.21956 0.21996 0.22365 0.22452 0.23351 0.24347 0.24994 0.26205 0.27813 0.29015 0.29261 0.29303 0.29402 0.29525 0.29942 0.30596 0.31529 0.33493 0.33944 0.33949 0.33954 0.33968 0.33973 0.33991 0.34005 0.34034 0.34042 0.34050 0.34061 0.34089 0.34105 0.34270 0.34282 0.34304 0.35125 0.35213 0.35235 0.35421 0.38520 0.42456 0.43411 0.45046 0.46584 0.46931 0.47915 0.82367 RFO step: Lambda=-4.41068143D-07. 1 2 3 0.00084866 0.00000103 0.00000000 0.00000078 0.00000073 0.00000073 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 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 3.64321 2.32600 2.92046 2.92096 2.09740 2.09741 2.91878 2.09776 2.09784 2.92006 2.09799 2.09798 2.94330 2.09474 2.09474 2.92157 2.09792 2.09792 2.86662 2.09213 2.09249 2.91754 2.09620 2.09618 2.68730 2.68460 2.09082 2.08917 2.09082 2.65429 2.07177 2.65900 2.07161 2.69543 2.06926 2.68229 2.06645 2.79138 1.97545 1.90827 1.90794 1.90710 1.90672 1.85445 1.97347 1.90791 1.90762 1.90840 1.90787 1.85481 1.97821 1.90683 1.90705 1.90659 1.90689 1.85418 1.96435 1.91486 1.91538 1.90460 1.90480 1.85668 1.97717 1.90890 1.90896 1.90537 1.90553 1.85384 1.95826 1.89486 1.89352 1.92311 1.92288 1.86865 1.97238 1.90490 1.90472 1.91182 1.91183 1.85445 2.10922 2.10989 2.06343 1.93738 1.94659 1.93740 1.88100 1.87770 1.88095 2.11349 2.08283 2.08685 2.11767 2.08127 2.08424 2.09630 2.11039 2.07649 2.09358 2.10590 2.08370 2.08190 2.03902 2.16225 2.05445 1.99323 2.23551 3.14050 -1.01237 1.01106 -1.01242 1.11790 3.14133 1.01096 3.14128 -1.11848 3.14113 -1.01161 1.01014 1.01020 3.14065 -1.12079 -1.01183 1.11862 3.14036 -3.14048 -1.01622 1.01783 1.01266 3.13691 -1.11221 -1.01117 1.11308 -3.13605 3.13912 1.00944 -1.01414 1.00854 -1.12114 3.13847 -1.01299 3.14052 1.11694 3.13629 -1.01720 1.00782 1.00623 3.13592 -1.12224 -1.01602 1.11367 3.13870 -3.14046 1.01094 -1.00877 -1.00881 -3.14060 1.12287 1.01088 -1.12091 -3.14062 -1.54508 1.55714 2.62459 -0.55638 0.56656 -2.61441 1.04317 3.14101 -1.04438 -3.11211 -1.01427 1.08352 -1.08452 1.01332 3.11111 3.10111 -0.04570 -0.00213 3.13425 -3.10090 0.04552 0.00233 -3.13444 0.00020 3.13753 -3.13616 0.00117 -0.00060 -3.13808 3.13617 -0.00132 0.00157 3.13990 -3.13584 0.00250 -0.00137 -3.13946 3.13616 -0.00192 -3.14119 0.00129 -0.00302 3.13946 -0.00009 0.00006 0.00000 0.00004 0.00003 0.00003 0.00001 0.00004 0.00004 0.00005 0.00002 0.00001 -0.00007 0.00005 0.00002 0.00004 0.00002 0.00002 0.00010 0.00003 0.00003 0.00006 0.00002 0.00003 0.00006 0.00010 0.00002 0.00003 0.00002 0.00008 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00003 0.00006 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00015 -0.00020 0.00010 -0.00021 0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00111 0.00022 -0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00006 0.00004 -0.00007 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00003 0.00001 0.00000 0.00001 0.00004 -0.00003 0.00002 -0.00005 0.00006 0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00001 0.00005 0.00004 -0.00007 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-0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00000 -0.00004 -0.00010 0.00012 -0.00007 0.00015 0.00060 -0.00009 0.00005 0.00020 0.00007 0.00009 0.00008 0.00011 0.00011 0.00028 0.00007 0.00004 -0.00024 0.00015 0.00007 0.00017 0.00006 0.00006 0.00033 0.00009 0.00009 0.00024 0.00005 0.00008 0.00012 0.00022 0.00007 0.00011 0.00007 0.00017 0.00007 0.00010 0.00003 -0.00001 0.00002 0.00014 0.00009 0.00000 -0.00001 0.00000 0.00015 -0.00011 -0.00002 -0.00003 -0.00008 0.00005 0.00005 -0.00002 0.00007 -0.00007 0.00010 -0.00004 0.00001 0.00003 -0.00015 0.00005 0.00007 -0.00005 0.00004 0.00008 -0.00001 -0.00014 0.00013 -0.00010 -0.00005 -0.00001 -0.00005 0.00007 0.00019 0.00012 0.00019 -0.00017 -0.00035 0.00003 0.00008 -0.00005 -0.00006 0.00001 0.00000 0.00003 -0.00007 0.00019 -0.00012 -0.00001 0.00006 -0.00002 -0.00002 -0.00001 0.00000 0.00011 0.00007 -0.00019 0.00004 0.00012 -0.00015 -0.00008 0.00002 0.00006 -0.00003 0.00015 -0.00012 0.00008 0.00034 -0.00041 -0.00005 -0.00058 0.00063 -0.00137 -0.00142 -0.00145 -0.00151 -0.00156 -0.00159 -0.00145 -0.00150 -0.00153 0.00032 0.00040 0.00044 0.00040 0.00048 0.00052 0.00050 0.00058 0.00062 -0.00061 -0.00050 -0.00068 -0.00060 -0.00050 -0.00067 -0.00054 -0.00044 -0.00061 0.00014 0.00013 0.00012 0.00009 0.00009 0.00008 0.00010 0.00009 0.00009 -0.00021 -0.00022 -0.00002 -0.00024 -0.00025 -0.00005 -0.00011 -0.00012 0.00008 -0.00075 -0.00077 -0.00074 -0.00079 -0.00081 -0.00079 -0.00074 -0.00076 -0.00073 0.00075 0.00079 0.00059 0.00064 0.00087 0.00092 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00014 0.00014 0.00009 0.00009 -0.00017 -0.00013 -0.00013 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00002 0.00002 -0.00003 -0.00008 -0.00023 -0.00006 -0.00022 0.00004 0.00021 0.00009 0.00025 -0.00001 -0.00006 -0.00017 -0.00022 -0.00051 0.00013 0.00001 0.00017 0.00008 0.00010 0.00005 0.00012 0.00013 0.00024 0.00007 0.00005 -0.00025 0.00015 0.00008 0.00016 0.00007 0.00006 0.00036 0.00010 0.00010 0.00023 0.00006 0.00008 0.00014 0.00023 0.00008 0.00010 0.00008 0.00021 0.00007 0.00012 0.00003 -0.00004 0.00003 0.00012 0.00016 0.00003 -0.00008 0.00002 0.00015 -0.00010 0.00002 -0.00001 -0.00009 0.00004 0.00007 -0.00003 0.00009 -0.00008 0.00001 -0.00001 0.00002 0.00004 -0.00014 0.00009 0.00003 -0.00003 -0.00001 0.00014 0.00001 -0.00015 0.00006 -0.00010 -0.00006 0.00002 -0.00003 0.00011 0.00018 0.00017 0.00023 -0.00024 -0.00032 -0.00002 0.00003 -0.00005 -0.00003 -0.00001 0.00000 0.00005 -0.00006 0.00014 -0.00008 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00010 0.00011 -0.00021 -0.00001 0.00016 -0.00015 -0.00012 0.00000 0.00012 -0.00003 0.00008 -0.00004 0.00014 0.00055 -0.00069 0.00032 -0.00063 0.00031 -0.00136 -0.00142 -0.00146 -0.00153 -0.00159 -0.00163 -0.00144 -0.00150 -0.00154 0.00064 0.00070 0.00081 0.00074 0.00079 0.00091 0.00080 0.00085 0.00096 -0.00093 -0.00075 -0.00096 -0.00090 -0.00072 -0.00093 -0.00083 -0.00065 -0.00086 0.00042 0.00042 0.00038 0.00040 0.00040 0.00036 0.00035 0.00035 0.00031 0.00065 0.00058 0.00077 0.00057 0.00050 0.00069 0.00067 0.00060 0.00079 -0.00082 -0.00080 -0.00082 -0.00089 -0.00087 -0.00089 -0.00077 -0.00075 -0.00077 0.00062 0.00077 0.00045 0.00060 0.00081 0.00097 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00005 0.00026 0.00026 0.00010 0.00011 -0.00029 -0.00025 -0.00013 -0.00010 0.00002 -0.00003 0.00002 -0.00004 0.00003 0.00004 0.00000 0.00001 -0.00013 -0.00025 -0.00007 -0.00019 0.00010 0.00022 0.00009 0.00022 -0.00011 0.00006 -0.00024 -0.00007 3.64270 2.32613 2.92047 2.92112 2.09748 2.09751 2.91883 2.09788 2.09796 2.92030 2.09806 2.09802 2.94304 2.09489 2.09482 2.92172 2.09799 2.09798 2.86698 2.09222 2.09259 2.91776 2.09626 2.09626 2.68744 2.68483 2.09090 2.08927 2.09090 2.65450 2.07183 2.65913 2.07164 2.69539 2.06929 2.68240 2.06661 2.79142 1.97537 1.90830 1.90810 1.90700 1.90674 1.85444 1.97338 1.90795 1.90770 1.90837 1.90795 1.85473 1.97823 1.90682 1.90706 1.90663 1.90674 1.85427 1.96439 1.91482 1.91538 1.90475 1.90481 1.85652 1.97724 1.90880 1.90891 1.90539 1.90549 1.85395 1.95844 1.89503 1.89375 1.92288 1.92256 1.86863 1.97240 1.90485 1.90469 1.91181 1.91184 1.85451 2.10916 2.11003 2.06335 1.93738 1.94660 1.93740 1.88098 1.87771 1.88094 2.11359 2.08294 2.08665 2.11766 2.08143 2.08409 2.09618 2.11039 2.07661 2.09355 2.10598 2.08365 2.08204 2.03957 2.16157 2.05477 1.99260 2.23582 3.13914 -1.01379 1.00960 -1.01395 1.11631 3.13970 1.00952 3.13978 -1.12002 -3.14141 -1.01091 1.01095 1.01095 3.14145 -1.11988 -1.01103 1.11947 3.14133 -3.14140 -1.01697 1.01688 1.01176 3.13619 -1.11314 -1.01201 1.11242 -3.13691 3.13954 1.00986 -1.01376 1.00893 -1.12075 3.13882 -1.01264 3.14087 1.11725 3.13694 -1.01662 1.00860 1.00680 3.13642 -1.12155 -1.01535 1.11428 3.13949 -3.14128 1.01014 -1.00960 -1.00970 -3.14146 1.12199 1.01011 -1.12165 -3.14139 -1.54446 1.55791 2.62504 -0.55577 0.56737 -2.61344 1.04321 3.14103 -1.04435 -3.11212 -1.01429 1.08351 -1.08447 1.01335 3.11115 3.10137 -0.04544 -0.00202 3.13435 -3.10118 0.04527 0.00220 -3.13454 0.00023 3.13749 -3.13614 0.00113 -0.00056 -3.13804 3.13617 -0.00131 0.00144 3.13965 -3.13591 0.00231 -0.00128 -3.13924 3.13625 -0.00171 -3.14130 0.00135 -0.00326 3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000033 0.003498 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.122166e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 13 32 33 34 14 35 15 36 16 37 16 38 17 1.9279 1.2309 1.5454 1.5457 1.1099 1.1099 1.5446 1.1101 1.1101 1.5452 1.1102 1.1102 1.5575 1.1085 1.1085 1.546 1.1102 1.1102 1.5169 1.1071 1.1073 1.5439 1.1093 1.1092 1.4221 1.4206 1.1064 1.1055 1.1064 1.4046 1.0963 1.4071 1.0962 1.4264 1.095 1.4194 1.0935 1.4771 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 12 9 9 9 32 32 33 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 13 13 32 33 34 33 34 34 14 35 35 15 36 36 16 37 37 16 38 38 15 17 17 2 16 16 113.1847 109.336 109.3172 109.2687 109.247 106.252 113.0716 109.315 109.2988 109.343 109.3127 106.2728 113.3432 109.2531 109.2658 109.2396 109.2565 106.2367 112.5492 109.7132 109.7434 109.1258 109.137 106.3798 113.2838 109.3718 109.3756 109.1698 109.1786 106.2174 112.2003 108.5675 108.4906 110.1864 110.1729 107.0659 113.0089 109.1425 109.1324 109.5391 109.54 106.2524 120.8493 120.8877 118.2258 111.0036 111.5312 111.0049 107.7731 107.5844 107.7703 121.0939 119.3375 119.568 121.3335 119.2479 119.418 120.1092 120.9164 118.974 119.9532 120.6594 119.387 119.2842 116.8275 123.888 117.7112 114.2037 128.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 7 30 30 30 31 31 31 8 8 13 13 8 8 12 12 10 10 35 35 10 10 36 36 12 12 37 37 13 13 38 38 14 14 15 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 13 12 13 12 13 32 33 34 32 33 34 32 33 34 14 35 14 35 15 36 15 36 16 37 16 37 16 38 16 38 15 17 15 17 14 17 14 17 1 2 1 179.9373 -58.0043 57.9295 -58.0074 64.051 179.9848 57.9236 179.982 -64.0841 -180.0267 -57.961 57.8765 57.8804 179.9461 -64.2164 -57.9738 64.0919 179.9295 -179.936 -58.2254 58.3176 58.0213 179.7319 -63.7251 -57.936 63.7746 -179.6824 179.8582 57.8364 -58.106 57.785 -64.2368 179.8208 -58.0399 179.9383 63.9959 179.6963 -58.2813 57.7441 57.6527 179.6751 -64.2995 -58.2137 63.8087 179.834 -179.9349 57.9225 -57.7985 -57.8005 -179.943 64.336 57.9193 -64.2232 -179.9442 -88.5266 89.2173 150.378 -31.878 32.4614 -149.7947 59.7692 179.9665 -59.8388 -178.3108 -58.1135 62.0812 -62.1386 58.0587 178.2534 177.6808 -2.6183 -0.1219 179.5791 -177.6682 2.608 0.1335 -179.5902 0.0117 179.7671 -179.6886 0.0668 -0.0343 -179.7989 179.689 -0.0756 0.0898 179.9031 -179.6702 0.143 -0.0786 -179.8779 179.689 -0.1103 -179.9769 0.0739 -0.1731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 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-17215.1801 -684.7543 -505.5799 -171.9745 -249.5920 -191.6048 -7.6569 51.1187 -4.0560 -2692.4529 -2752.4990 -195.2622 -41.8526 33.2172 -49.9632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727416 0.000000 9.982785 9.717744 0.000000 9.111335 8.835173 1.545442 0.000000 11.463611 11.204097 1.545703 2.580409 0.000000 7.612269 7.324116 2.577767 1.544551 3.961039 0.000000 12.441219 12.191719 2.582584 3.964236 1.545231 5.160351 0.000000 6.933920 6.635394 3.966073 2.580032 5.160414 1.557525 6.510176 0.000000 13.900363 13.652611 3.965851 5.162379 2.581974 6.506921 1.546027 7.742362 0.000000 5.471199 5.146186 5.129648 3.927979 6.473228 2.551955 7.712200 1.516948 9.040465 0.000000 14.935679 14.696234 5.159353 6.504852 3.960737 7.737119 2.576773 9.070630 1.543893 10.288957 0.000000 5.318767 4.299606 5.858853 4.760761 7.221266 3.393349 8.396808 2.556506 9.745842 1.422060 10.949146 0.000000 4.513745 4.882972 5.869632 4.768757 7.233133 3.399058 8.409814 2.555759 9.760239 1.420627 10.964456 2.439539 0.000000 4.202864 2.896099 7.071362 6.066806 8.494861 4.617463 9.595316 3.851037 10.994732 2.461347 12.137273 1.404592 2.819757 0.000000 3.113491 3.711812 7.083311 6.076406 8.507925 4.625182 9.609455 3.854476 11.010262 2.465165 12.153688 2.825360 1.407083 2.455573 0.000000 2.869463 2.437201 7.623955 6.642011 9.084638 5.137025 10.161324 4.370934 11.589787 2.854583 12.710625 2.453050 2.447242 1.426361 1.419406 0.000000 1.927904 1.230866 8.997389 8.082490 10.483855 6.561236 11.500553 5.845863 12.957086 4.329789 14.026062 3.774103 3.828327 2.473494 2.556308 1.477135 0.000000 9.698003 9.685627 1.109895 2.180858 2.180215 2.807236 2.811002 4.257788 4.254467 5.253899 5.277771 6.101007 5.746314 7.199276 6.902140 7.563756 8.891983 0.000000 9.983198 9.474578 1.109899 2.180617 2.179936 2.806284 2.811391 4.256369 4.253113 5.249834 5.276466 5.729780 6.106713 6.884078 7.205630 7.558393 8.867718 1.775740 0.000000 9.306083 9.291077 2.180729 1.110088 2.809837 2.180311 4.252135 2.804999 5.281039 4.216567 6.685148 5.268689 4.847524 6.558791 6.226654 6.979155 8.440359 2.536344 3.096199 0.000000 9.603904 9.071697 2.180548 1.110127 2.809012 2.179946 4.251762 2.803860 5.279191 4.212479 6.683376 4.834792 5.270787 6.212009 6.562471 6.974273 8.415704 3.096254 2.536068 1.776318 0.000000 11.858236 11.390743 2.180245 2.808638 1.110209 4.248677 2.179658 5.275371 2.808877 6.649107 4.248019 7.269543 7.573016 8.598391 8.861031 9.329621 10.742112 3.095487 2.534665 3.133332 2.579834 0.000000 11.619249 11.567039 2.180406 2.808175 1.110203 4.249105 2.179871 5.275934 2.811137 6.652002 4.250292 7.565433 7.285246 8.852738 8.615934 9.333958 10.762242 2.536021 3.095402 2.580247 3.131313 1.776056 0.000000 7.605777 6.990955 2.814068 2.183900 4.256019 1.108488 5.286730 2.187689 6.693718 2.777566 7.824008 3.156994 3.786597 4.317252 4.803040 5.031454 6.374805 3.137835 2.586267 3.098144 2.538558 4.447633 4.789569 0.000000 7.224976 7.271811 2.815263 2.184291 4.257659 1.108491 5.288304 2.187837 6.696432 2.782133 7.826862 3.786371 3.169901 4.801093 4.331753 5.036720 6.405877 2.588609 3.138062 2.539110 3.098174 4.790646 4.450162 1.774970 0.000000 12.442227 11.999905 2.812269 4.254222 2.181344 5.279748 1.110173 6.692902 2.179423 7.794272 2.802020 8.309018 8.578160 9.459650 9.700989 10.113400 11.400418 3.134228 2.584316 4.788388 4.447229 2.537032 3.096351 5.170583 5.467827 0.000000 12.217761 12.170352 2.814435 4.255398 2.181391 5.282353 1.110171 6.695205 2.179535 7.799050 2.803091 8.571460 8.327735 9.694051 9.480408 10.120220 11.422359 2.586253 3.138571 4.447215 4.789109 3.096233 2.535699 5.469994 5.174860 1.775778 0.000000 7.193727 7.238526 4.239559 2.797112 5.265230 2.179381 6.674276 1.107106 7.807732 2.164686 9.185519 3.418074 2.705987 4.594810 4.093326 4.875033 6.338318 4.434007 4.776818 2.564700 3.121168 5.443999 5.144943 3.092584 2.529127 7.029661 6.802271 0.000000 7.584555 6.963017 4.234810 2.791713 5.258369 2.178516 6.668280 1.107298 7.799757 2.164660 9.178016 2.708489 3.415216 4.092142 4.597219 4.876894 6.314343 4.773892 4.429805 3.115011 2.557493 5.137314 5.436070 2.531248 3.092146 6.796173 7.026179 1.780821 0.000000 14.027625 13.950395 4.251662 5.277998 2.808257 6.684413 2.178392 7.818064 1.109263 9.167627 2.181655 10.001739 9.797412 11.271806 11.092465 11.784651 13.181805 4.445748 4.785390 5.160787 5.455435 3.129910 2.580542 7.043174 6.818884 3.093222 2.532827 7.725477 7.918751 0.000000 14.222620 13.801196 4.249377 5.275838 2.807123 6.681319 2.178252 7.814848 1.109250 9.162448 2.181656 9.776831 10.009971 11.070006 11.280498 11.777862 13.161940 4.784558 4.441218 5.456028 5.156684 2.576853 3.131616 6.812500 7.042808 2.533310 3.093196 7.924974 7.714152 1.774719 0.000000 14.978688 14.579260 5.317587 6.722477 4.283723 7.856913 2.843876 9.240492 2.198246 10.390227 1.106417 10.921737 11.134317 12.070991 12.267329 12.713795 13.985980 5.497618 5.200452 7.072796 6.843579 4.471578 4.814840 7.786709 7.990099 2.616167 3.165736 9.483186 9.307284 3.108242 2.548203 0.000000 15.953201 15.713684 6.098922 7.358776 4.780055 8.666922 3.540068 9.938311 2.204240 11.212034 1.105542 11.887832 11.903900 13.109354 13.126556 13.701016 15.038153 6.267447 6.265391 7.462839 7.460323 4.935533 4.938553 8.792995 8.796456 3.818404 3.819502 10.000896 9.992302 2.529813 2.529475 1.786934 0.000000 14.793177 14.722064 5.319912 6.724572 4.284779 7.860055 2.844439 9.243651 2.198262 10.395317 1.106416 11.125251 10.942978 12.258003 12.094167 12.720714 14.005416 5.204198 5.499607 6.846543 7.073079 4.813729 4.474084 7.991066 7.792795 3.165024 2.617951 9.316462 9.478935 2.547841 3.108239 1.785490 1.786902 0.000000 6.308492 4.960106 5.703185 4.632836 6.974789 3.465291 8.148997 2.759405 9.443249 2.179891 10.652756 1.096333 3.434433 2.166696 3.921681 3.444779 4.639745 6.126677 5.456742 5.273779 4.478686 6.872563 7.415504 3.035229 4.117214 7.980523 8.454723 3.744159 2.506522 9.771387 9.363252 10.562984 11.562685 10.929050 0.000000 5.071078 5.843140 5.721894 4.646398 6.995641 3.474220 8.171887 2.757160 9.468716 2.177557 10.679825 3.433981 1.096247 3.915993 2.167242 3.437720 4.718638 5.481477 6.140501 4.496631 5.281093 7.431975 6.897083 4.121482 3.051673 8.471295 8.008555 2.500277 3.738843 9.394751 9.790915 10.949981 11.591140 10.595561 4.341774 0.000000 4.557438 2.567485 7.778795 6.834140 9.185729 5.432220 10.241914 4.734908 11.636757 3.457167 12.745348 2.179991 3.914675 1.095006 3.442454 2.178698 2.648048 7.973778 7.469070 7.417986 6.873324 9.214085 9.627796 4.971120 5.698719 10.010284 10.394971 5.552055 4.806771 11.987014 11.654253 12.600333 13.718724 12.911151 2.508224 5.010895 0.000000 2.597658 4.023627 7.790078 6.841078 9.198656 5.436506 10.257171 4.732721 11.654154 3.456705 12.764710 3.918858 2.178282 3.445054 1.093521 2.175729 2.793025 7.487079 7.980124 6.884678 7.418899 9.635608 9.231312 5.698636 4.982393 10.403017 10.032550 4.800608 5.548869 11.678600 11.997245 12.923375 13.739271 12.626894 5.015169 2.503199 4.341984 0.000000 1.3159837 0.0821706 0.0812682 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 54375 LenC2= 8548 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.84D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1118.02765752998 -1117.73090488466 0.296752645323 -1118.23550483037 -0.504599945706 -1118.41309281657 -0.177587986207 -1118.48809570635 -0.075002889779 -1118.49778950427 -0.009693797918 -1118.50003847636 -0.002248972092 -1118.50019221469 -0.000153738332 -1118.50020978253 -0.000017567838 -1118.50005923164 0.000150550889 -1118.50005901055 0.000000221093 -1118.50005943890 -0.000000428352 -1118.50005960520 -0.000000166297 -1118.50005967206 -0.000000066856 -1118.50005967445 -0.000000002391 -1118.50005967455 -0.000000000100 -1118.50005967460 -0.000000000049 -1118.50005967458 0.000000000017 -1118.50005967 18 1.114717050740e+03 -4.947456071389e+03 1.552152996834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 498073600 MDV= 202406930 LenX= 202406930 LenY= 202358089 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97968560e+00 2.58093305e-01 7.00182892e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 1 1 1 -0.013258925 -0.027532681 0.019485988 -0.011571426 -0.006653174 -0.000052942 -0.007360298 0.003202020 0.000128887 0.000395087 0.003580361 0.003190621 -0.005675660 -0.005053728 -0.005522194 0.008923740 -0.005148872 -0.002599258 0.001472709 0.006664752 0.008738942 -0.002478610 0.002530056 0.003191345 -0.000451918 -0.003951753 -0.003978624 0.033361936 0.012545089 0.013175816 0.006750067 0.000593264 0.000340945 -0.013282086 0.004067930 -0.013127508 -0.009819737 -0.012566882 0.005222390 0.005502414 0.017055125 -0.014784351 0.011826917 -0.009805287 0.015254887 -0.007737013 -0.020624656 0.016117247 0.000043844 0.044163470 -0.043272268 -0.000489517 -0.008253977 0.000398865 -0.000155428 -0.000084609 -0.008512578 0.000442946 -0.000260136 0.008820037 0.002084951 0.008462182 -0.000082116 0.000985773 0.007974221 -0.000307111 0.001867926 -0.000689925 0.007833309 -0.002077610 0.001025757 -0.007064403 -0.003042421 -0.007114130 0.000414176 -0.001001431 0.000880556 -0.007678208 -0.000821234 -0.007863977 0.000149570 0.002724276 -0.002770387 0.005886495 0.002289085 0.006131287 -0.002494601 -0.000439666 -0.000050178 0.007998371 -0.000050247 0.008080086 0.000300754 0.000064019 0.000359177 -0.007406097 0.008263467 0.000109351 0.000225877 -0.000160809 -0.007312562 0.000149049 0.003667783 0.004569888 -0.001551285 0.004145564 -0.001362217 0.004554821 -0.007029000 -0.000902788 -0.002825810 -0.007909469 -0.003992654 -0.000319036 0.044163470 0.009802110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.51862701774 -1118.51878183592 -0.000154818179 -1118.51875126667 0.000030569251 -1118.51878492757 -0.000033660904 -1118.51867477142 0.000110156147 -1118.51867463435 0.000000137077 -1118.51867503053 -0.000000396179 -1118.51867509655 -0.000000066022 -1118.51867515297 -0.000000056423 -1118.51867515486 -0.000000001894 -1118.51867515493 -0.000000000068 -1118.51867515495 -0.000000000021 -1118.51867515 12 1.113650396809e+03 -4.908027108188e+03 1.533063512392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 498073600 MDV= 202406930 LenX= 202406930 LenY= 202358089 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V 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-0.20735 -0.33528 -0.77521 -0.67600 -0.19913 -0.12832 -0.10327 -2.12077 0.77564 -0.02766 -0.00786 0.19077 -0.36843 0.14123 0.24401 -0.23368 -0.11206 -0.11002 0.10132 0.15751 0.03684 -2.03362 0.58432 -1.61565 -0.95603 1.58370 1.99399 -2.01437 -0.48029 0.77245 -0.00349 -0.10731 -0.11659 -0.09604 -0.07487 -0.10798 -0.02236 0.02196 0.13866 -0.01647 -0.01111 -0.01598 -0.00585 -0.01147 -0.00996 0.00618 -0.00675 -0.00345 0.07807 0.04933 -0.01634 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74385 1.22399 0.97487 1.01052 1.08809 0.92013 1.79823 1.79115 1.79757 0.22808 0.22896 0.22826 0.86050 0.76616 0.85028 0.91835 0.78842 0.90138 1.13258 0.85906 0.98646 0.84860 1.19726 1.11371 1.05027 0.33241 0.33775 0.25615 1.17431 0.81421 0.72344 0.62104 0.85957 0.89622 0.89593 0.05401 0.17353 0.17296 1.17431 0.81422 0.72368 0.62044 0.85610 0.89844 0.89824 0.04396 0.16725 0.16741 1.17431 0.81422 0.72401 0.61791 0.85844 0.89654 0.89639 0.05143 0.16919 0.16932 1.17433 0.81419 0.72593 0.62254 0.85060 0.89737 0.89723 0.05592 0.17637 0.17565 1.17432 0.81424 0.72488 0.61218 0.85947 0.89514 0.89505 0.04225 0.16803 0.16775 1.17426 0.81415 0.72094 0.69747 0.85577 0.91117 0.91088 0.06708 0.21039 0.21024 1.17431 0.81428 0.72449 0.60720 0.85397 0.89752 0.89740 0.06010 0.16350 0.16356 1.17448 0.81389 0.76319 0.40864 0.88900 0.83162 0.83283 -0.10350 -0.06305 -0.06616 1.17426 0.81436 0.72493 0.68446 0.89436 0.90233 0.90241 0.18723 0.20556 0.20570 1.17438 0.81402 0.75094 0.56285 0.89751 0.86648 0.85296 0.10801 0.22054 0.15002 1.17438 0.81402 0.75140 0.56012 0.89656 0.85187 0.86829 0.10780 0.15613 0.22311 1.17441 0.81398 0.75597 0.57126 0.90070 0.83803 0.86032 0.12554 0.13488 0.18883 1.17442 0.81397 0.75604 0.56135 0.90087 0.85870 0.83953 0.09103 0.18904 0.11805 1.17434 0.81401 0.75430 0.41163 0.85634 0.87700 0.88199 -0.13677 -0.00737 -0.03392 1.17479 0.81371 0.78877 0.61082 0.86823 0.74889 0.78243 0.12194 0.13389 0.13851 0.51361 0.29063 0.51363 0.29090 0.51363 0.29102 0.51362 0.29155 0.51363 0.29598 0.51363 0.29575 0.51378 0.27205 0.51372 0.27172 0.51350 0.29775 0.51350 0.29754 0.51246 0.27234 0.51233 0.27357 0.51417 0.29072 0.51417 0.29081 0.51092 0.27898 0.51134 0.27245 0.51091 0.27894 0.51472 0.24083 0.51481 0.24201 0.51100 0.22037 0.50920 0.22725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl 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 H H H -0.118805 -0.114258 -0.385221 -0.364041 -0.371761 -0.390138 -0.353304 -0.572357 -0.356317 0.519064 -0.695594 -0.397711 -0.403685 -0.363915 -0.303001 0.408459 -0.181987 0.195758 0.195472 0.195346 0.194832 0.190391 0.190622 0.214174 0.214567 0.188751 0.188959 0.215204 0.214100 0.195109 0.195019 0.210103 0.216214 0.210147 0.244454 0.243173 0.268627 0.263550 0.00000 2.31840172e+00 5.93637374e-01 5.82018265e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8928 1.5089 1.4793 6.2602 -151.8731 -110.0858 -110.5016 -5.5792 -6.2220 -3.9407 -27.7197 14.0677 13.6519 -5.5792 -6.2220 -3.9407 323.0801 48.3103 3.1048 17.2369 56.1497 48.4581 20.7602 11.4778 -3.3414 4.0358 -17953.7524 -727.4838 -543.9556 -435.2904 -221.6582 -236.0129 -14.3724 36.4999 -10.3889 -2830.7931 -2829.8153 -208.7448 -41.1891 29.0767 -58.9516 0 -1118.5186752 9.237E-9 3.664E-5 -20.6088823,10.4590204,10.1498619,-4.1480307,-4.6258853,-2.9298053 C01 [X(C15H21Cl1O1)] 2.3184017 0.5936374 0.5820183 @ 0.000109539 0.000058270 0.000002477 -0.000036791 0.000017614 -0.000042727 -0.000064643 0.000009610 -0.000002990 0.000017550 -0.000016651 -0.000023594 -0.000021755 0.000033836 0.000029475 -0.000052071 0.000067628 0.000080802 0.000020608 -0.000030495 -0.000013746 0.000200067 -0.000055000 -0.000060637 -0.000002266 0.000017016 0.000027467 -0.000013707 0.000028861 0.000001962 0.000018990 -0.000019031 -0.000010292 0.000054081 0.000001772 0.000022961 -0.000013652 -0.000030351 0.000030134 -0.000068149 -0.000019622 -0.000027891 -0.000054873 -0.000049121 0.000021070 0.000032607 0.000067438 -0.000063607 -0.000048902 -0.000076853 0.000049797 0.000009699 -0.000024308 0.000013517 0.000000124 -0.000010443 -0.000033595 -0.000003656 -0.000001760 0.000036866 0.000010300 0.000038519 0.000007285 -0.000001933 0.000023627 -0.000003999 0.000011508 -0.000013684 0.000012503 0.000002083 -0.000005790 -0.000052878 -0.000003272 -0.000023897 -0.000012225 -0.000008395 0.000019195 -0.000017072 -0.000002186 -0.000015217 0.000007934 -0.000022581 -0.000005430 0.000030779 -0.000032138 0.000035972 0.000000493 -0.000002630 0.000000228 0.000019917 0.000001584 0.000026481 -0.000007162 -0.000000630 0.000006974 -0.000020355 0.000026536 0.000010881 0.000009944 -0.000001758 -0.000021900 0.000005902 -0.000006782 0.000016512 -0.000027058 -0.000013851 -0.000020535 0.000006898 0.000002823 0.000006470 -0.000012130 -0.000041478 -0.000046817 0.000013776 231.6128999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170865 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H21ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.6128999999999 0 1 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31325.inp" -scrdir="/scratch/" chk=000170865-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 000170865 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 35 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 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000140 0.000048 0.093140 0.027355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.903413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.7945785223 220 504 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.727415 0.000000 9.982785 9.717744 0.000000 9.111335 8.835173 1.545441 0.000000 11.463610 11.204097 1.545703 2.580408 0.000000 7.612268 7.324116 2.577767 1.544551 3.961038 0.000000 12.441218 12.191718 2.582584 3.964235 1.545231 5.160351 0.000000 6.933920 6.635394 3.966072 2.580032 5.160413 1.557524 6.510176 0.000000 13.900363 13.652611 3.965852 5.162379 2.581975 6.506922 1.546028 7.742361 0.000000 5.471199 5.146186 5.129647 3.927980 6.473228 2.551955 7.712199 1.516949 9.040465 0.000000 14.935678 14.696234 5.159354 6.504851 3.960737 7.737119 2.576774 9.070629 1.543893 10.288957 0.000000 5.318767 4.299606 5.858852 4.760761 7.221266 3.393348 8.396807 2.556506 9.745843 1.422059 10.949146 0.000000 4.513744 4.882971 5.869632 4.768758 7.233133 3.399058 8.409814 2.555759 9.760240 1.420627 10.964456 2.439538 0.000000 4.202864 2.896099 7.071362 6.066807 8.494861 4.617463 9.595317 3.851037 10.994733 2.461347 12.137273 1.404593 2.819757 0.000000 3.113491 3.711812 7.083311 6.076407 8.507924 4.625181 9.609454 3.854476 11.010263 2.465165 12.153688 2.825360 1.407083 2.455573 0.000000 2.869462 2.437201 7.623955 6.642012 9.084638 5.137025 10.161324 4.370935 11.589788 2.854583 12.710625 2.453050 2.447242 1.426361 1.419406 0.000000 1.927903 1.230866 8.997388 8.082490 10.483855 6.561236 11.500553 5.845863 12.957087 4.329789 14.026063 3.774103 3.828327 2.473494 2.556308 1.477135 0.000000 9.698003 9.685628 1.109894 2.180857 2.180214 2.807236 2.811001 4.257788 4.254467 5.253899 5.277771 6.101007 5.746314 7.199277 6.902140 7.563757 8.891983 0.000000 9.983197 9.474578 1.109899 2.180616 2.179936 2.806284 2.811391 4.256368 4.253114 5.249834 5.276467 5.729779 6.106713 6.884079 7.205630 7.558393 8.867718 1.775740 0.000000 9.306082 9.291076 2.180729 1.110088 2.809837 2.180310 4.252135 2.804999 5.281039 4.216567 6.685148 5.268688 4.847524 6.558791 6.226654 6.979155 8.440359 2.536344 3.096199 0.000000 9.603903 9.071696 2.180549 1.110127 2.809012 2.179947 4.251763 2.803859 5.279192 4.212479 6.683377 4.834791 5.270787 6.212009 6.562471 6.974273 8.415704 3.096255 2.536068 1.776318 0.000000 11.858236 11.390743 2.180246 2.808638 1.110210 4.248677 2.179658 5.275371 2.808878 6.649107 4.248019 7.269543 7.573017 8.598392 8.861031 9.329621 10.742112 3.095487 2.534665 3.133333 2.579834 0.000000 11.619249 11.567038 2.180406 2.808174 1.110202 4.249105 2.179871 5.275933 2.811137 6.652002 4.250292 7.565433 7.285246 8.852739 8.615934 9.333958 10.762243 2.536021 3.095402 2.580248 3.131314 1.776056 0.000000 7.605777 6.990956 2.814067 2.183899 4.256019 1.108488 5.286729 2.187688 6.693718 2.777566 7.824008 3.156994 3.786598 4.317253 4.803040 5.031455 6.374805 3.137836 2.586267 3.098143 2.538557 4.447632 4.789569 0.000000 7.224976 7.271811 2.815262 2.184290 4.257658 1.108490 5.288303 2.187836 6.696432 2.782134 7.826862 3.786371 3.169901 4.801093 4.331754 5.036721 6.405878 2.588609 3.138061 2.539109 3.098174 4.790645 4.450161 1.774970 0.000000 12.442226 11.999905 2.812270 4.254222 2.181344 5.279748 1.110173 6.692901 2.179423 7.794273 2.802020 8.309018 8.578160 9.459651 9.700989 10.113401 11.400418 3.134228 2.584317 4.788388 4.447230 2.537032 3.096351 5.170583 5.467827 0.000000 12.217761 12.170352 2.814435 4.255398 2.181391 5.282354 1.110171 6.695205 2.179535 7.799050 2.803091 8.571460 8.327735 9.694052 9.480408 10.120221 11.422360 2.586253 3.138571 4.447216 4.789110 3.096234 2.535699 5.469994 5.174860 1.775778 0.000000 7.193727 7.238527 4.239559 2.797113 5.265229 2.179381 6.674275 1.107106 7.807732 2.164687 9.185519 3.418074 2.705988 4.594810 4.093327 4.875033 6.338318 4.434007 4.776818 2.564699 3.121167 5.443999 5.144942 3.092584 2.529127 7.029661 6.802271 0.000000 7.584554 6.963017 4.234810 2.791713 5.258368 2.178516 6.668280 1.107298 7.799757 2.164660 9.178016 2.708489 3.415215 4.092142 4.597219 4.876894 6.314343 4.773892 4.429804 3.115010 2.557492 5.137314 5.436070 2.531248 3.092146 6.796173 7.026179 1.780821 0.000000 14.027625 13.950395 4.251663 5.277998 2.808258 6.684414 2.178392 7.818064 1.109262 9.167628 2.181655 10.001739 9.797413 11.271807 11.092465 11.784651 13.181805 4.445748 4.785391 5.160788 5.455436 3.129910 2.580543 7.043174 6.818884 3.093222 2.532827 7.725476 7.918751 0.000000 14.222619 13.801196 4.249378 5.275838 2.807123 6.681319 2.178251 7.814847 1.109249 9.162448 2.181656 9.776830 10.009971 11.070006 11.280498 11.777862 13.161940 4.784557 4.441218 5.456028 5.156684 2.576852 3.131616 6.812500 7.042807 2.533309 3.093195 7.924974 7.714152 1.774719 0.000000 14.978688 14.579260 5.317587 6.722477 4.283723 7.856913 2.843876 9.240492 2.198245 10.390227 1.106416 10.921737 11.134317 12.070992 12.267329 12.713795 13.985980 5.497618 5.200452 7.072796 6.843579 4.471578 4.814840 7.786709 7.990099 2.616167 3.165736 9.483186 9.307284 3.108241 2.548202 0.000000 15.953201 15.713684 6.098922 7.358775 4.780055 8.666922 3.540069 9.938310 2.204239 11.212034 1.105541 11.887831 11.903900 13.109354 13.126555 13.701016 15.038153 6.267446 6.265391 7.462839 7.460323 4.935532 4.938553 8.792995 8.796456 3.818403 3.819501 10.000895 9.992301 2.529813 2.529475 1.786934 0.000000 14.793176 14.722063 5.319912 6.724571 4.284779 7.860055 2.844440 9.243651 2.198262 10.395317 1.106416 11.125251 10.942978 12.258004 12.094166 12.720715 14.005416 5.204197 5.499607 6.846543 7.073079 4.813729 4.474084 7.991066 7.792795 3.165024 2.617951 9.316462 9.478935 2.547841 3.108239 1.785490 1.786902 0.000000 6.308491 4.960106 5.703185 4.632837 6.974789 3.465291 8.148997 2.759405 9.443250 2.179891 10.652757 1.096333 3.434432 2.166696 3.921681 3.444779 4.639745 6.126678 5.456742 5.273779 4.478686 6.872564 7.415504 3.035229 4.117214 7.980523 8.454724 3.744160 2.506522 9.771388 9.363252 10.562985 11.562686 10.929051 0.000000 5.071077 5.843140 5.721894 4.646398 6.995641 3.474219 8.171887 2.757160 9.468716 2.177557 10.679825 3.433980 1.096247 3.915993 2.167242 3.437719 4.718638 5.481477 6.140500 4.496631 5.281093 7.431975 6.897083 4.121482 3.051673 8.471295 8.008556 2.500276 3.738842 9.394751 9.790915 10.949981 11.591139 10.595561 4.341773 0.000000 4.557437 2.567485 7.778795 6.834140 9.185729 5.432220 10.241914 4.734909 11.636758 3.457167 12.745348 2.179992 3.914674 1.095005 3.442453 2.178698 2.648048 7.973779 7.469071 7.417986 6.873324 9.214085 9.627797 4.971121 5.698719 10.010285 10.394972 5.552055 4.806771 11.987014 11.654253 12.600333 13.718724 12.911151 2.508224 5.010894 0.000000 2.597658 4.023627 7.790078 6.841079 9.198655 5.436507 10.257171 4.732722 11.654154 3.456705 12.764710 3.918858 2.178282 3.445054 1.093521 2.175729 2.793025 7.487080 7.980124 6.884678 7.418899 9.635608 9.231312 5.698637 4.982394 10.403018 10.032550 4.800608 5.548869 11.678600 11.997245 12.923375 13.739270 12.626894 5.015169 2.503199 4.341984 0.000000 C15H21ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.6128999999999 AuxInfo=1/0/N:11,9,7,5,3,4,6,8,12,13,14,15,10,16,17,1,2/E:(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:38ClO1CCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s10;s12;s13;s14s15;s1s2s16;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3159840 0.0821706 0.0812682 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= 11026 NPrTT= 54375 LenC2= 8548 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.84D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1118.10367627031 -1117.88864933295 0.215026937355 -1118.27420476921 -0.385555436258 -1118.43679306022 -0.162588291009 -1118.50453156248 -0.067738502255 -1118.51597982218 -0.011448259703 -1118.51846743863 -0.002487616447 -1118.51863546239 -0.000168023766 -1118.51865825766 -0.000022795266 -1118.51860710655 0.000051151112 -1118.51860659004 0.000000516507 -1118.51860737432 -0.000000784278 -1118.51860738293 -0.000000008612 -1118.51860743681 -0.000000053876 -1118.51860744196 -0.000000005156 -1118.51860744212 -0.000000000161 -1118.51860744214 -0.000000000017 -1118.51860744 17 1.113650844421e+03 -4.908027960824e+03 1.533063930439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908287. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.28D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.81D-01 8.04D-02. 113 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.11D-04 3.20D-03. 58 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.00D-08 3.01D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.18D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.48D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 521 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.135 -22.089 148.702 -19.393 -20.025 138.071 384.082 -48.757 294.155 -59.232 -78.143 272.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2071.600S 2017-09-18T11:04:32.000+02:00 -100.68913 -18.80162 -10.04570 -9.94969 -9.94353 -9.93535 -9.93422 -9.92817 -9.92746 -9.91538 -9.90681 -9.89922 -9.89444 -9.89137 -9.89039 -9.88900 -9.88120 -9.16792 -6.99224 -6.98145 -6.98006 -1.00590 -0.80936 -0.75712 -0.74169 -0.72750 -0.70722 -0.70042 -0.67770 -0.64143 -0.60192 -0.57342 -0.56802 -0.53830 -0.52173 -0.52012 -0.51353 -0.46057 -0.44938 -0.43265 -0.42547 -0.41348 -0.40669 -0.39878 -0.39774 -0.39247 -0.38461 -0.38065 -0.37985 -0.35525 -0.35199 -0.35003 -0.33445 -0.32585 -0.31649 -0.31600 -0.31388 -0.29611 -0.29608 -0.28365 -0.28307 -0.27611 -0.27035 -0.26841 -0.26777 -0.25145 -0.25008 -0.24363 -0.11408 -0.06100 -0.03389 -0.02022 0.07212 0.07426 0.07971 0.08330 0.08597 0.09445 0.10855 0.11389 0.12240 0.12925 0.13408 0.13815 0.14250 0.14831 0.15114 0.15158 0.15910 0.16519 0.16769 0.16943 0.17584 0.18158 0.18627 0.19096 0.19738 0.19793 0.20149 0.21058 0.21919 0.22429 0.23244 0.23613 0.24186 0.24487 0.25294 0.26637 0.26789 0.27616 0.28328 0.28818 0.29785 0.30069 0.30310 0.30912 0.31409 0.31929 0.32972 0.33303 0.33826 0.34568 0.35786 0.36428 0.36547 0.36683 0.37210 0.38149 0.39557 0.40074 0.41240 0.41614 0.41639 0.41739 0.42476 0.44368 0.45176 0.45977 0.47935 0.48744 0.49375 0.50623 0.51394 0.52166 0.53046 0.54708 0.56473 0.57859 0.60440 0.60592 0.63465 0.65717 0.67468 0.67748 0.68788 0.71524 0.72307 0.74207 0.76194 0.78957 0.79670 0.82323 0.83699 0.86208 0.87566 0.90384 0.92235 0.93375 0.95246 0.97019 0.97507 0.97811 0.99701 1.00785 1.01291 1.02475 1.03189 1.04493 1.07395 1.08232 1.09057 1.10656 1.11185 1.13277 1.15264 1.15401 1.16617 1.17484 1.18429 1.19536 1.21333 1.25545 1.29306 1.34719 1.36698 1.40889 1.45912 1.53078 1.63978 5.88774 5.92928 5.94134 8.79221 22.28654 22.45425 22.49189 22.54293 22.55013 22.56551 22.59759 22.62541 22.63887 22.65759 22.66582 22.67747 22.68491 22.70282 22.75817 41.49512 217.68419 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl 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 H H H -0.118766 -0.114249 -0.385183 -0.363997 -0.371719 -0.390210 -0.353278 -0.572142 -0.356297 0.519071 -0.695509 -0.397733 -0.403619 -0.363952 -0.302995 0.408440 -0.182027 0.195735 0.195458 0.195334 0.194811 0.190367 0.190608 0.214174 0.214549 0.188738 0.188938 0.215144 0.214039 0.195096 0.194999 0.210077 0.216193 0.210122 0.244456 0.243146 0.268631 0.263549 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 Cl O C C C C C C C C C C C C C C C -0.118766 -0.114249 0.006010 0.026147 0.009257 0.038513 0.024398 -0.142959 0.033799 0.519071 -0.059116 -0.153277 -0.160473 -0.095322 -0.039446 0.408440 -0.182027 0.00000 2.33283348e+00 -4.66365118e-01 -6.37466818e-01 2.65134936e+02 -2.20886606e+01 1.48702214e+02 -1.93928811e+01 -2.00245448e+01 1.38071120e+02 -26.1121 -7.2676 -3.7133 -0.0021 -0.0010 -0.0009 6.8848 11.4173 23.7441 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1681 10.8288 23.6241 37.0712 48.6823 66.8063 77.3707 93.3726 120.7599 128.6016 140.5567 153.9901 170.0953 215.8381 228.4980 276.0236 300.9759 330.8831 356.1389 381.2191 401.2658 427.2982 459.5969 480.3411 527.1054 617.9751 631.8972 642.1077 718.6886 725.5221 742.7211 743.8031 787.7528 791.9328 847.6144 851.6484 856.9654 863.4843 888.7474 927.5324 978.2786 987.2729 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