Gaussian 09 GINC-KIMIK2066 CBGUSER 000102972 EM64L-G09RevD.01 30-Jul-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 184.14919999999995 0 1 AuxInfo=1/0/N:12,9,8,5,7,4,3,10,11,13,14,2,6,15,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:37OCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s7;s5;s6;s6;s8;s10;s11;s1s13s14;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14664.inp" -scrdir="/scratch/" chk=000102972.chk nprocshared=4 mem=3GB #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 000102972 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 37 3 5 6 16 4 17 18 7 19 20 9 21 22 10 11 8 23 24 12 25 26 27 28 29 13 30 14 31 32 33 34 15 35 15 36 1.3608 0.9727 1.5482 1.5458 1.521 1.0993 1.5345 1.0976 1.0973 1.5321 1.097 1.0955 1.5242 1.0966 1.0974 1.38 1.3803 1.5292 1.0972 1.0971 1.5211 1.0961 1.096 1.0946 1.094 1.0948 1.3949 1.0856 1.3949 1.0854 1.0944 1.0947 1.0947 1.395 1.0867 1.395 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 19 2 2 2 9 9 21 2 2 10 4 4 4 8 8 23 7 7 7 12 12 25 5 5 5 27 27 28 6 6 13 6 6 14 8 8 8 32 32 33 10 10 15 11 11 15 1 1 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 37 5 6 16 6 16 16 4 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 11 11 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 35 35 15 36 36 13 14 14 108.9049 109.3261 112.1815 106.9117 112.171 107.1949 108.7949 113.0021 109.1757 110.3166 108.6972 109.0992 106.3185 113.2569 109.2885 110.2808 109.3228 107.6519 106.8296 113.286 111.1255 108.8585 108.9455 108.0046 106.3407 118.926 118.9255 122.1485 113.3573 109.0546 108.9702 109.0354 109.454 106.7573 111.3641 109.8146 109.7588 109.2693 109.2747 107.2661 110.9999 111.7666 109.9515 108.4962 107.9412 107.5448 118.9218 121.715 119.3632 118.9336 122.1191 118.9473 110.2398 111.0034 111.003 108.0762 108.0874 108.3256 120.0112 119.2766 120.7121 119.995 119.6701 120.335 119.9829 120.0272 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 5 5 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 30 30 6 6 31 31 10 10 35 35 11 11 36 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 13 14 4 17 18 4 17 18 4 17 18 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 7 19 20 7 19 20 7 19 20 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 15 35 15 35 15 36 15 36 1 14 1 14 1 13 1 13 0.0175 179.9934 178.26 57.1725 -59.3131 -56.6504 -177.7379 65.7765 62.534 -58.5535 -175.0391 -174.8843 62.0763 -54.7125 60.02 -63.0194 -179.8082 -59.3393 177.6213 60.8325 118.2664 -61.7305 -118.2241 61.7789 0.1932 -179.8037 176.6053 -61.2552 55.8961 -62.0364 60.1031 177.2544 53.5008 175.6403 -67.2084 -176.6805 -55.0109 61.1746 61.1991 -177.1312 -60.9458 -54.4938 67.1759 -176.6387 55.2434 -66.0335 174.6082 179.4777 58.2009 -61.1574 -65.4133 173.3099 53.9516 -179.9899 -0.0085 0.007 179.9884 179.9967 0.0471 -0.0002 -179.9497 -179.5258 59.3027 -58.385 58.7938 -62.3778 179.9346 -57.6506 -178.8222 63.4901 -179.9951 -60.2726 60.2688 -58.5055 61.2169 -178.2416 58.5818 178.3042 -61.1543 -0.0131 179.9925 -179.9949 0.0107 -0.0005 -179.9827 179.9506 -0.0316 179.9885 0.0125 -0.0172 -179.9932 -179.9816 -0.0057 0.0005 179.9764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 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= 9045 NPrTT= 44932 LenC2= 8227 LenP2D= 26843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.66D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00255 0.00279 0.00343 0.00364 0.00372 0.00482 0.00495 0.01585 0.02156 0.02156 0.02157 0.02165 0.02198 0.02209 0.02248 0.02264 0.02332 0.03365 0.03455 0.03486 0.03504 0.03540 0.03979 0.04728 0.04796 0.04804 0.04816 0.04855 0.05058 0.05523 0.05532 0.05570 0.05610 0.05639 0.08377 0.08450 0.08458 0.08615 0.08684 0.12223 0.12288 0.12313 0.12403 0.12427 0.15211 0.15813 0.15981 0.16000 0.16000 0.16001 0.16006 0.16012 0.16042 0.16189 0.16799 0.16960 0.18607 0.20775 0.21281 0.21913 0.21983 0.22126 0.22397 0.22678 0.24114 0.24793 0.25812 0.27964 0.28494 0.29222 0.29295 0.29552 0.30102 0.30200 0.31423 0.33770 0.33921 0.33983 0.33993 0.34012 0.34031 0.34085 0.34096 0.34121 0.34175 0.34248 0.34274 0.34276 0.34285 0.34302 0.34414 0.34934 0.35177 0.35254 0.35339 0.37676 0.42384 0.42803 0.45246 0.46183 0.48410 0.50876 0.51421 0.53008 RFO step: Lambda=-1.64668375D-08. 1 2 0.00116149 0.00000086 0.00000073 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.66277 1.86943 2.94356 2.94442 2.89278 2.10040 2.91881 2.09767 2.09792 2.92029 2.09915 2.09429 2.91643 2.09581 2.09579 2.67553 2.68727 2.92123 2.09846 2.09882 2.91780 2.09609 2.09637 2.09181 2.08777 2.08929 2.67234 2.07265 2.66098 2.07249 2.08954 2.09114 2.09121 2.67200 2.07551 2.67247 2.06787 1.93139 1.92684 1.95579 1.87415 1.95319 1.87093 1.87847 1.99463 1.89236 1.90747 1.90488 1.90599 1.85323 1.97172 1.90618 1.91113 1.90741 1.90786 1.85594 1.98747 1.90416 1.89078 1.91181 1.91009 1.85477 2.11720 2.11336 2.05262 1.97742 1.90652 1.91163 1.90431 1.90625 1.85362 1.97254 1.90396 1.90489 1.91203 1.91255 1.85409 1.93668 1.93978 1.93992 1.87969 1.88069 1.88457 2.12317 2.08168 2.07833 2.12384 2.08879 2.07056 1.94740 1.93644 1.93752 1.88087 1.88139 1.87739 2.08441 2.09642 2.10236 2.08592 2.12239 2.07487 2.14718 2.03959 2.09642 -0.00057 3.14088 2.99601 0.86725 -1.14562 -1.09733 3.05709 1.04422 0.96188 -1.16688 3.10343 -3.01232 1.12927 -0.88282 1.07956 -1.06204 -3.07413 -0.97619 -3.11779 1.15331 2.06808 -1.07790 -2.03980 1.09741 0.01144 -3.13454 3.13529 -1.02127 1.00451 -1.02601 1.10063 3.12640 0.99294 3.11957 -1.13784 3.13255 -1.02387 0.99959 1.00661 3.13337 -1.12636 -1.01803 1.10873 3.13219 1.04042 -1.05074 3.13294 -3.10536 1.08666 -1.01284 -1.07838 3.11364 1.01414 3.13697 -0.00435 -0.00038 3.14149 -3.13700 0.00472 0.00036 -3.14111 3.13122 0.99972 -1.01914 1.00323 -1.12827 3.13606 -1.01601 3.13568 1.11682 3.13917 -1.04643 1.04019 -1.01704 1.08054 -3.11602 1.01064 3.10822 -1.08834 -0.00009 -3.14136 3.14123 -0.00004 0.00013 3.14137 -3.14159 -0.00035 -3.14114 0.00060 0.00012 -3.14133 3.14112 -0.00061 -0.00013 3.14132 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00124 -0.00113 -0.00127 -0.00132 -0.00122 -0.00136 -0.00129 -0.00119 -0.00133 0.00011 0.00009 0.00007 0.00005 -0.00009 -0.00011 -0.00005 -0.00007 -0.00023 -0.00023 -0.00018 -0.00023 -0.00023 -0.00018 -0.00022 -0.00023 -0.00017 -0.00013 -0.00010 -0.00015 -0.00013 -0.00010 -0.00015 -0.00016 -0.00013 -0.00017 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 2.66277 1.86944 2.94362 2.94435 2.89268 2.10040 2.91877 2.09765 2.09792 2.92027 2.09914 2.09429 2.91639 2.09583 2.09576 2.67560 2.68727 2.92120 2.09845 2.09882 2.91776 2.09610 2.09637 2.09183 2.08776 2.08926 2.67223 2.07268 2.66094 2.07252 2.08951 2.09113 2.09120 2.67200 2.07549 2.67247 2.06785 1.93139 1.92690 1.95568 1.87421 1.95321 1.87094 1.87844 1.99454 1.89248 1.90743 1.90493 1.90597 1.85321 1.97175 1.90624 1.91107 1.90741 1.90785 1.85592 1.98745 1.90411 1.89079 1.91180 1.91018 1.85476 2.11719 2.11349 2.05251 1.97744 1.90651 1.91160 1.90431 1.90627 1.85360 1.97255 1.90395 1.90488 1.91203 1.91258 1.85406 1.93666 1.93983 1.93990 1.87959 1.88068 1.88466 2.12325 2.08155 2.07838 2.12390 2.08875 2.07053 1.94740 1.93643 1.93751 1.88090 1.88141 1.87736 2.08439 2.09648 2.10231 2.08592 2.12238 2.07489 2.14718 2.03960 2.09640 -0.00061 3.14088 2.99511 0.86625 -1.14665 -1.09825 3.05607 1.04317 0.96091 -1.16796 3.10233 -3.01314 1.12852 -0.88353 1.07883 -1.06270 -3.07475 -0.97690 -3.11843 1.15270 2.06748 -1.07847 -2.04040 1.09684 0.01084 -3.13511 3.13485 -1.02163 1.00412 -1.02630 1.10040 3.12615 0.99263 3.11933 -1.13810 3.13198 -1.02444 0.99899 1.00594 3.13271 -1.12706 -1.01866 1.10811 3.13153 1.03919 -1.05187 3.13167 -3.10668 1.08544 -1.01420 -1.07968 3.11245 1.01281 3.13708 -0.00426 -0.00030 3.14154 -3.13709 0.00461 0.00031 -3.14118 3.13099 0.99949 -1.01932 1.00299 -1.12851 3.13587 -1.01623 3.13545 1.11665 3.13904 -1.04653 1.04004 -1.01717 1.08044 -3.11617 1.01048 3.10810 -1.08852 -0.00014 -3.14140 3.14120 -0.00006 0.00013 3.14137 -3.14157 -0.00033 -3.14112 0.00059 0.00014 -3.14134 3.14112 -0.00058 -0.00013 3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.005248 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.861969e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 37 3 5 6 16 4 17 18 7 19 20 9 21 22 10 11 8 23 24 12 25 26 27 28 29 13 30 14 31 32 33 34 15 35 15 36 1.4091 0.9893 1.5577 1.5581 1.5308 1.1115 1.5446 1.11 1.1102 1.5453 1.1108 1.1082 1.5433 1.1091 1.109 1.4158 1.422 1.5458 1.1105 1.1106 1.544 1.1092 1.1094 1.1069 1.1048 1.1056 1.4141 1.0968 1.4081 1.0967 1.1057 1.1066 1.1066 1.414 1.0983 1.4142 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 3 3 3 5 5 6 2 2 2 4 4 17 3 3 3 7 7 19 2 2 2 9 9 21 2 2 10 4 4 4 8 8 23 7 7 7 12 12 25 5 5 5 27 27 28 6 6 13 6 6 14 8 8 8 32 32 33 10 10 15 11 11 15 1 1 13 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 37 5 6 16 6 16 16 4 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 10 11 11 8 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 30 14 31 31 32 33 34 33 34 34 15 35 35 15 36 36 13 14 14 110.6605 110.4001 112.0587 107.3807 111.9097 107.1965 107.6283 114.2837 108.4242 109.2901 109.1415 109.2054 106.1822 112.9712 109.2163 109.4998 109.2865 109.3126 106.3375 113.8735 109.1003 108.334 109.5389 109.4401 106.2706 121.3065 121.0869 117.6062 113.2977 109.2354 109.5281 109.109 109.22 106.2045 113.0182 109.089 109.1419 109.5511 109.581 106.2318 110.9636 111.1413 111.1493 107.698 107.7555 107.9778 121.6488 119.2715 119.0797 121.687 119.6786 118.6344 111.5775 110.9496 111.0119 107.7661 107.7956 107.5664 119.4278 120.1161 120.4561 119.5145 121.6041 118.8814 123.0246 116.8597 120.1157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 5 5 5 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 5 5 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 2 2 11 11 2 2 10 10 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 30 30 6 6 31 31 10 10 35 35 11 11 36 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 13 14 4 17 18 4 17 18 4 17 18 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 7 19 20 7 19 20 7 19 20 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 13 30 13 30 14 31 14 31 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 15 35 15 35 15 36 15 36 1 14 1 14 1 13 1 -0.0327 179.9592 171.6589 49.6897 -65.6394 -62.8725 175.1583 59.8292 55.1119 -66.8574 177.8135 -172.593 64.7023 -50.5816 61.8541 -60.8506 -176.1345 -55.9315 -178.6362 66.0799 118.4924 -61.7592 -116.8717 62.8767 0.6555 -179.5961 179.6387 -58.5142 57.5544 -58.7859 63.0612 179.1298 56.891 178.7381 -65.1933 179.4822 -58.6636 57.272 57.6746 179.5288 -64.5356 -58.3286 63.5257 179.4613 59.6119 -60.2029 179.5045 -177.924 62.2612 -58.0314 -61.7869 178.3983 58.1057 179.7352 -0.2491 -0.0217 179.994 -179.7368 0.2703 0.0207 -179.9722 179.4055 57.2797 -58.3924 57.4806 -64.6452 179.6828 -58.213 179.6612 63.9891 179.8612 -59.9559 59.5984 -58.2722 61.9106 -178.535 57.9053 178.0881 -62.3575 -0.0053 -179.9865 179.9791 -0.0021 0.0073 179.987 -179.9997 -0.02 -179.9743 0.0341 0.0068 -179.9848 179.9728 -0.0351 -0.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 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5.429471 4.934789 1.776236 0.000000 7.387044 5.301497 4.246322 2.802547 6.704695 5.341183 2.177496 1.109203 7.897085 5.625700 5.669940 2.181889 6.193656 6.232165 6.475760 5.426709 4.778548 4.441515 3.120895 2.577951 6.904415 6.905301 2.533829 3.093420 0.000000 8.486282 5.310184 4.247634 2.812150 6.651605 5.758942 2.178293 1.109352 7.812918 6.011568 6.427342 2.182387 6.858034 7.225640 7.419885 5.148205 4.430274 4.776746 2.582299 3.142793 7.069915 6.616714 3.092851 2.531975 1.774514 0.000000 6.949351 2.865859 4.251677 5.298886 2.197619 3.501485 6.669061 7.821562 1.106939 3.821571 4.480016 9.175969 4.955909 5.480855 5.679900 2.596964 4.329482 4.840148 5.139737 5.562334 3.107661 2.543436 7.055000 6.725766 7.995038 7.714754 0.000000 5.593222 2.872255 4.334892 5.440550 2.198251 2.799929 6.828255 8.011255 1.104801 3.242948 3.319350 9.368745 4.046140 4.105534 4.417457 3.151541 4.748782 4.580346 5.581224 5.423186 2.549555 3.106480 6.978292 7.100498 7.993892 8.108901 1.785903 0.000000 7.306247 3.556811 4.751596 6.099326 2.198959 4.117180 7.316694 8.652611 1.105604 4.811153 4.595387 9.888270 5.775258 5.591430 6.113468 3.796654 4.768431 4.981201 6.216965 6.373410 2.522898 2.521837 7.465794 7.328091 8.843501 8.734812 1.787206 1.788003 0.000000 4.645385 2.769887 3.884769 3.893451 3.866387 2.173962 5.415752 6.011494 3.843578 1.096801 3.425254 7.545681 2.170357 3.915124 3.431646 2.341836 4.629163 4.562196 3.630986 3.511980 4.550690 4.606822 5.906076 5.984287 5.760575 5.851083 3.597314 3.518238 4.934364 0.000000 4.564380 2.778647 3.031157 3.924461 3.050333 2.183892 4.838419 6.031376 3.935729 3.426865 1.096712 7.134707 3.913980 2.160033 3.424826 3.837698 3.890374 2.402666 4.744684 3.621633 2.430527 3.911818 4.461261 5.409095 5.838965 6.596211 4.769118 3.646013 4.555465 4.339865 0.000000 9.874267 7.384083 6.094045 4.781026 8.643264 7.701115 3.540652 2.205094 9.950800 8.074143 8.022923 1.105735 8.715513 8.665126 8.993299 7.446118 6.260808 6.251502 4.939294 4.939786 8.833953 8.595699 3.816863 3.821790 2.531898 2.530126 10.003172 10.210470 10.816517 8.105795 8.016021 0.000000 9.298457 6.737388 5.311818 4.281460 7.840167 7.053514 2.844763 2.197814 9.258340 7.694319 7.127817 1.106585 8.342485 7.815270 8.395727 7.051706 5.501061 5.181948 4.814434 4.465401 7.830931 7.811087 2.613368 3.172054 2.546271 3.108446 9.494740 9.512564 10.037225 7.927626 6.918213 1.787146 0.000000 10.199771 6.742720 5.310454 4.286792 7.792046 7.376143 2.842948 2.198629 9.184305 7.983016 7.746367 1.106619 8.850958 8.632601 9.148631 6.837518 5.196190 5.470591 4.481989 4.815733 7.975103 7.552517 3.157868 2.619418 3.108696 2.550666 9.257091 9.608556 9.938585 7.994953 7.569911 1.787510 1.785584 0.000000 2.748653 4.751235 5.740219 5.590503 5.721804 3.461120 6.956679 7.315291 5.532328 2.182820 3.915667 8.788304 1.098314 3.448619 2.186301 4.696231 6.693596 6.077513 5.578257 4.787963 6.068082 6.673430 7.216156 7.771052 6.712174 7.314834 5.527964 4.767726 6.510055 2.498312 5.012292 9.205055 9.010519 9.472428 0.000000 2.596633 4.760373 5.205147 5.616103 5.209584 3.468907 6.521376 7.335101 5.600339 3.912489 2.189805 8.441572 3.433952 1.094270 2.166178 5.598850 6.211015 4.683123 6.363991 4.871521 4.696266 6.219259 6.093925 7.342236 6.781877 7.927396 6.357148 4.864885 6.231425 5.009203 2.507332 9.129245 8.139513 9.120849 4.341954 0.000000 0.989260 6.243914 7.058398 6.976208 7.045161 4.730453 8.137099 8.481512 6.925160 3.943797 4.420612 9.797306 2.542044 3.245015 1.986904 6.531685 8.117200 7.041018 7.268132 6.015057 7.037456 8.104575 8.097849 9.074190 7.704380 8.732371 7.222374 5.986348 7.752872 4.662493 5.370356 10.194558 9.777397 10.612681 2.387241 3.568021 0.000000 0.6565923 0.2921523 0.2233849 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= 190 190 190 190 190 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 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= 9045 NPrTT= 44932 LenC2= 8163 LenP2D= 26507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.652780601047 -620.778358606740 -0.125578005692 -621.030496972366 -0.252138365626 -621.035604617746 -0.005107645380 -621.050727206055 -0.015122588309 -621.051114028593 -0.000386822539 -621.051133377802 -0.000019349209 -621.051138338225 -0.000004960423 -621.051323983259 -0.000185645034 -621.051324002942 -0.000000019683 -621.051324266953 -0.000000264011 -621.051324374176 -0.000000107223 -621.051324383341 -0.000000009165 -621.051324383553 -0.000000000212 -621.051324383637 -0.000000000084 -621.051324383625 0.000000000012 -621.051324384 16 6.186605234543e+02 -3.409876398808e+03 1.187086280749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16783635e-02 1.28103855e-01 -6.26990640e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015746212 -0.024209157 0.018979716 -0.005515937 0.005864686 0.009336795 0.000067742 -0.006215871 -0.006091267 -0.002695684 -0.000196299 0.004350280 0.000796828 0.000333219 -0.005274112 -0.028681578 0.042429437 -0.007742511 0.004427531 0.001466985 -0.004077822 0.000073660 0.003969093 0.002480838 0.003644071 0.002769435 0.002231610 0.009441861 -0.012155885 -0.011212139 0.009501082 -0.014523415 0.013527267 -0.003952688 -0.004574203 -0.001572780 -0.000076387 0.001428245 -0.013282086 0.001329016 -0.003748381 0.018573434 -0.008871378 0.013036719 -0.004552783 0.000566054 0.000941276 -0.007095264 -0.002969754 0.007209106 -0.000497070 0.001796126 -0.001162834 0.007734819 -0.000204884 0.000888312 -0.008508012 0.006445325 -0.005163574 -0.000159651 -0.001224859 -0.003420974 0.007311855 -0.006732247 0.004553487 0.000062198 0.000251346 -0.000703012 0.008269594 -0.006118608 0.006303515 0.000126278 0.005671934 -0.005755449 -0.000168610 0.000866006 0.000483336 -0.008279658 0.000653455 0.000886226 -0.007578458 0.004346173 -0.005340387 -0.000213401 0.003964904 0.006525789 0.001863860 -0.002565530 0.004047589 -0.004481813 -0.003099764 0.004000826 0.003915808 -0.005715624 -0.005805031 -0.001394508 -0.000452761 -0.000781158 0.007319293 -0.004903364 0.005488171 -0.000253300 0.004079454 -0.005193974 -0.006230765 0.003147432 -0.004829323 0.003719849 0.006964833 -0.008846525 -0.011137485 0.042429437 0.008209864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.063678810019 -621.063759507225 -0.000080697206 -621.063863763775 -0.000104256550 -621.063863843093 -0.000000079318 -621.063863947832 -0.000000104738 -621.063864031768 -0.000000083936 -621.063864035763 -0.000000003996 -621.063864036029 -0.000000000266 -621.063864036102 -0.000000000073 -621.063864036089 0.000000000013 -621.063864036 10 6.176637713919e+02 -3.371317895607e+03 1.168417086081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789323 -9.963908 -9.906771 -9.903491 -9.902924 -9.901626 -9.900411 -9.899201 -9.887741 -9.885023 -9.883310 -9.881025 -9.879867 -9.875526 -9.874663 -0.965951 -0.776069 -0.731876 -0.708049 -0.675753 -0.668148 -0.663379 -0.620391 -0.575624 -0.562552 -0.540186 -0.522886 -0.506055 -0.502430 -0.489376 -0.431690 -0.417561 -0.410159 -0.396883 -0.387418 -0.375051 -0.374058 -0.368089 -0.362012 -0.358407 -0.350033 -0.335015 -0.331921 -0.319721 -0.309976 -0.304145 -0.300881 -0.292797 -0.282247 -0.280938 -0.278679 -0.273977 -0.269196 -0.267410 -0.254969 -0.224811 -0.188880 -0.037313 -0.021243 0.034387 0.083246 0.093145 0.095939 0.097232 0.100401 0.102011 0.111162 0.124048 0.133910 0.143033 0.144478 0.150482 0.153647 0.157629 0.164754 0.171577 0.173737 0.178395 0.181204 0.182578 0.185234 0.193454 0.198741 0.200312 0.204849 0.209858 0.215193 0.222569 0.228627 0.235323 0.244259 0.249036 0.255658 0.268254 0.279272 0.282506 0.286417 0.295191 0.305840 0.312323 0.315532 0.320282 0.323429 0.332427 0.336607 0.343244 0.349314 0.357791 0.363768 0.383514 0.383861 0.393856 0.403986 0.407039 0.411884 0.422782 0.429442 0.432035 0.457211 0.458711 0.468291 0.486850 0.494735 0.505582 0.509963 0.516721 0.520207 0.525332 0.547262 0.559368 0.567710 0.592070 0.616662 0.629987 0.656420 0.695331 0.699625 0.708888 0.729748 0.736402 0.769599 0.815942 0.851668 0.870659 0.900362 0.907289 0.914167 0.932263 0.956591 0.971362 0.987687 0.994793 1.006340 1.026692 1.037083 1.046151 1.053435 1.058690 1.074256 1.086969 1.098457 1.107534 1.124989 1.135065 1.162412 1.172070 1.178935 1.184949 1.204217 1.207950 1.221178 1.245029 1.309351 1.338609 1.373752 1.415748 1.482867 1.554764 1.725103 22.313659 22.498509 22.538719 22.575683 22.583700 22.604816 22.635169 22.650913 22.667292 22.675680 22.695347 22.710542 22.716595 22.786921 41.522611 29.117025 15.957425 15.954856 15.954996 15.955203 15.954736 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85944 0.94850 0.89962 1.19909 1.12078 1.13302 0.43114 0.36570 0.34735 1.17433 0.81401 0.72044 0.62860 0.85907 0.85648 0.90444 0.03274 0.02783 0.17684 1.17432 0.81415 0.72267 0.64871 0.86238 0.89375 0.89191 0.09154 0.15459 0.17190 1.17430 0.81420 0.72279 0.62398 0.87236 0.89533 0.88829 0.07354 0.15179 0.15400 1.17432 0.81421 0.72380 0.63285 0.87837 0.87360 0.89439 0.09888 0.13485 0.16744 1.17439 0.81398 0.75204 0.41546 0.82135 0.85565 0.90655 0.08266 -0.01606 -0.33669 1.17432 0.81423 0.72468 0.61305 0.87005 0.88854 0.89076 0.07789 0.12942 0.16307 1.17431 0.81428 0.72442 0.60785 0.86596 0.89044 0.89262 0.07165 0.15387 0.16457 1.17425 0.81434 0.72363 0.69084 0.88296 0.91727 0.90285 0.16767 0.22560 0.20597 1.17441 0.81403 0.75304 0.54714 0.81769 0.85680 0.93345 0.19658 0.16316 0.17760 1.17438 0.81402 0.75058 0.54728 0.82011 0.86096 0.93246 0.19089 0.14813 0.14241 1.17427 0.81436 0.72501 0.68426 0.87741 0.91464 0.90632 0.15827 0.22868 0.21422 1.17433 0.81415 0.74351 0.53361 0.85044 0.87884 0.90413 0.22837 0.18493 0.07398 1.17434 0.81410 0.74812 0.55086 0.83472 0.87082 0.92338 0.18145 0.13785 0.13185 1.17448 0.81405 0.77508 0.32731 0.78949 0.77432 0.96022 0.11896 0.06308 -0.07202 0.51653 0.29112 0.51389 0.29539 0.51428 0.29175 0.51332 0.30574 0.51295 0.27271 0.51490 0.28767 0.51454 0.28798 0.51343 0.29873 0.51358 0.30208 0.51400 0.28798 0.51431 0.29176 0.51084 0.28476 0.51005 0.25525 0.51125 0.27600 0.51654 0.25166 0.51687 0.25309 0.51141 0.27387 0.51093 0.27882 0.51099 0.28012 0.51360 0.27053 0.51177 0.24148 0.48554 0.16307 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436961 -0.194771 -0.425899 -0.370569 -0.392696 0.530672 -0.346003 -0.359976 -0.705381 -0.433910 -0.381219 -0.697447 -0.386298 -0.367506 0.275028 0.192348 0.190713 0.193973 0.180946 0.214339 0.197428 0.197472 0.187842 0.184345 0.198015 0.193934 0.204400 0.234702 0.212747 0.231804 0.230044 0.214726 0.210252 0.208892 0.215877 0.246746 0.351391 0.00000 -7.76750999e-02 1.20919129e-01 -6.21641081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1974 0.3073 -1.5801 1.6217 -95.6683 -92.0760 -88.3022 -4.0948 -6.2134 5.4697 -3.6528 -0.0605 3.7134 -4.0948 -6.2134 5.4697 39.3030 -19.3992 -1.0594 20.0211 -19.3790 -30.5051 20.8819 -9.3824 -20.7644 25.0401 -4646.6746 -1843.7390 -418.8434 -127.7448 -88.8636 -83.2459 76.1635 -5.2361 -3.0271 -1010.9935 -819.9816 -381.0188 99.0992 -73.6318 -28.3711 0 -621.063864 5.877E-9 1.375E-5 -2.7157924,-0.0449966,2.7607891,-3.0443482,-4.6195476,4.0666025 C01 [X(C14H22O1)] -0.0776751 0.1209191 -0.6216411 @ 0.000007554 -0.000012774 0.000011320 0.000025286 0.000001131 -0.000014274 -0.000011341 0.000001218 0.000000956 0.000000047 0.000019027 -0.000001060 -0.000002069 0.000012041 -0.000019151 -0.000045046 0.000051089 0.000025021 -0.000000616 -0.000008748 -0.000012268 -0.000014552 0.000008230 0.000007204 0.000002780 -0.000007255 0.000030486 0.000045389 -0.000058875 0.000011801 0.000030070 -0.000036894 -0.000014028 0.000002085 -0.000004467 -0.000010840 -0.000017393 0.000022226 -0.000011709 -0.000014791 0.000013350 0.000011021 -0.000014439 0.000015004 -0.000007076 0.000006864 -0.000000574 0.000000462 0.000000957 -0.000010009 0.000009214 -0.000001823 -0.000002874 -0.000000848 0.000001002 -0.000008272 0.000000687 0.000001554 0.000003247 0.000001634 -0.000000155 -0.000008065 0.000003184 0.000006167 -0.000008312 0.000008121 -0.000002950 0.000000544 -0.000009062 0.000005678 0.000000918 -0.000000963 -0.000000470 0.000002325 -0.000005780 0.000005086 -0.000000123 -0.000002526 0.000006208 -0.000008280 -0.000001394 -0.000000692 0.000001281 -0.000000961 -0.000010533 -0.000005395 -0.000005350 -0.000005282 0.000012310 -0.000000079 -0.000003913 0.000004187 0.000006018 0.000004707 0.000009140 -0.000002661 -0.000002403 0.000005015 -0.000009517 0.000003747 -0.000000204 -0.000004192 -0.000001383 0.000000480 0.000012722 -0.000004018 -0.000000453 -0.000004522 -0.000001312 -0.000001186 -0.000001591 184.14919999999995 AuxInfo=1/0/N:12,9,8,5,7,4,3,10,11,13,14,2,6,15,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:37OCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s7;s5;s6;s6;s8;s10;s11;s1s13s14;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000102972 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,9,8,5,7,4,3,10,11,13,14,2,6,15,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:37OCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s7;s5;s6;s6;s8;s10;s11;s1s13s14;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3443.inp" -scrdir="/scratch/" chk=000102972-Freq.chk nprocshared=4 mem=3GB #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 000102972 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000066 0.000016 0.028039 0.007662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.188366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.1731604036 194 448 194 57 57 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 0 184.14919999999995 AuxInfo=1/0/N:12,9,8,5,7,4,3,10,11,13,14,2,6,15,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:37OCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s7;s5;s6;s6;s8;s10;s11;s1s13s14;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.790140 0.000000 6.530512 1.557667 0.000000 6.561862 2.605938 1.544567 0.000000 6.520988 1.558119 2.558527 3.958451 0.000000 4.259604 1.530793 2.561377 3.135926 2.559508 0.000000 7.671004 3.981835 2.576210 1.545349 5.129633 4.549461 0.000000 8.131592 5.187980 3.961216 2.582130 6.490644 5.541842 1.545847 0.000000 6.517969 2.599224 3.954617 5.186803 1.543310 3.114791 6.501611 7.761957 0.000000 3.754803 2.569100 3.653013 3.792996 3.639271 1.415830 5.276348 5.970036 3.748213 0.000000 3.700698 2.571676 3.166405 3.808989 3.173305 1.422045 4.950968 5.980053 3.799236 2.427498 0.000000 9.402138 6.525784 5.153075 3.961052 7.704692 6.939186 2.576880 1.544034 9.066734 7.462399 7.231610 0.000000 2.481224 3.876932 4.843044 4.846876 4.828629 2.470932 6.215575 6.743272 4.796448 1.414141 2.817372 8.196247 0.000000 2.405443 3.874386 4.479364 4.855804 4.480053 2.471581 5.935528 6.749315 4.833158 2.818355 1.408132 7.981757 2.450695 0.000000 1.409078 4.382659 5.174733 5.297319 5.166253 2.851879 6.503278 7.099456 5.256563 2.442116 2.438222 8.435284 1.413960 1.414211 0.000000 6.232814 1.111485 2.167045 2.788204 2.164986 2.146919 4.233512 5.261442 2.783353 2.607456 3.457419 6.668694 4.020369 4.618478 4.838728 0.000000 7.599200 2.179786 1.110041 2.177677 2.694871 3.502396 2.808205 4.246534 4.123492 4.559050 4.152433 5.273336 5.832529 5.512592 6.227321 2.525094 0.000000 6.385898 2.191196 1.110170 2.178602 2.838494 2.804115 2.794353 4.243138 4.305203 4.083898 2.872386 5.257843 5.080965 4.155962 5.105250 3.088039 1.775261 0.000000 6.986558 2.840241 2.179227 1.110820 4.219180 3.499289 2.180822 2.809250 5.262939 3.848502 4.473558 4.252281 4.994670 5.491592 5.710123 2.565935 2.524897 3.094433 0.000000 5.618563 2.836249 2.180984 1.108249 4.306646 2.777425 2.179249 2.813763 5.394951 3.239548 3.305075 4.248949 4.060041 4.110242 4.434031 3.103957 3.094088 2.543321 1.776154 0.000000 6.385789 2.188298 2.827263 4.302759 1.109055 2.806532 5.309563 6.739263 2.180986 4.077254 2.886049 7.851849 5.075049 4.164882 5.105499 3.084069 3.057704 2.655461 4.806347 4.559551 0.000000 7.591350 2.178262 2.700015 4.123080 1.109043 3.500027 5.105725 6.514340 2.179701 4.543927 4.160906 7.623440 5.817597 5.515892 6.220244 2.515368 2.362786 3.082087 4.287968 4.721984 1.774599 0.000000 7.524805 4.265382 2.809073 2.179888 5.274256 4.677523 1.110456 2.178685 6.716555 5.566899 4.753672 2.798768 6.382261 5.676386 6.426558 4.767120 3.144429 2.568602 3.096249 2.530498 5.219491 5.322934 0.000000 8.599723 4.266802 2.802821 2.183822 5.198122 5.140679 1.110649 2.180270 6.608169 5.947230 5.628693 2.806349 7.020259 6.745724 7.369656 4.437102 2.576823 3.107209 2.542762 3.097054 5.429471 4.934789 1.776236 0.000000 7.387044 5.301497 4.246323 2.802547 6.704696 5.341183 2.177496 1.109203 7.897085 5.625700 5.669941 2.181889 6.193656 6.232165 6.475761 5.426709 4.778548 4.441515 3.120896 2.577951 6.904415 6.905301 2.533829 3.093420 0.000000 8.486281 5.310183 4.247633 2.812149 6.651605 5.758941 2.178292 1.109353 7.812917 6.011567 6.427342 2.182387 6.858034 7.225640 7.419885 5.148205 4.430273 4.776745 2.582298 3.142792 7.069915 6.616714 3.092851 2.531974 1.774514 0.000000 6.949351 2.865859 4.251678 5.298887 2.197619 3.501486 6.669062 7.821563 1.106939 3.821571 4.480016 9.175970 4.955910 5.480856 5.679901 2.596964 4.329483 4.840148 5.139738 5.562335 3.107662 2.543437 7.055001 6.725766 7.995039 7.714754 0.000000 5.593221 2.872255 4.334892 5.440549 2.198250 2.799929 6.828255 8.011255 1.104801 3.242948 3.319349 9.368745 4.046139 4.105534 4.417457 3.151540 4.748782 4.580346 5.581224 5.423185 2.549554 3.106480 6.978292 7.100498 7.993892 8.108900 1.785904 0.000000 7.306247 3.556811 4.751596 6.099326 2.198958 4.117180 7.316695 8.652612 1.105604 4.811153 4.595387 9.888270 5.775259 5.591430 6.113469 3.796653 4.768431 4.981201 6.216965 6.373411 2.522898 2.521837 7.465794 7.328091 8.843501 8.734812 1.787206 1.788003 0.000000 4.645384 2.769888 3.884769 3.893451 3.866388 2.173962 5.415752 6.011494 3.843579 1.096801 3.425254 7.545681 2.170357 3.915124 3.431646 2.341836 4.629164 4.562196 3.630987 3.511980 4.550690 4.606823 5.906077 5.984287 5.760575 5.851082 3.597314 3.518238 4.934365 0.000000 4.564379 2.778646 3.031157 3.924461 3.050334 2.183891 4.838419 6.031376 3.935729 3.426864 1.096711 7.134707 3.913980 2.160033 3.424826 3.837698 3.890373 2.402665 4.744684 3.621633 2.430527 3.911818 4.461261 5.409094 5.838964 6.596210 4.769118 3.646012 4.555464 4.339865 0.000000 9.874267 7.384084 6.094045 4.781027 8.643265 7.701114 3.540651 2.205094 9.950800 8.074143 8.022923 1.105735 8.715513 8.665126 8.993299 7.446119 6.260808 6.251502 4.939294 4.939786 8.833953 8.595699 3.816863 3.821790 2.531898 2.530126 10.003172 10.210469 10.816517 8.105795 8.016021 0.000000 9.298457 6.737388 5.311818 4.281459 7.840168 7.053513 2.844763 2.197813 9.258340 7.694318 7.127817 1.106584 8.342485 7.815270 8.395727 7.051707 5.501061 5.181948 4.814433 4.465401 7.830931 7.811087 2.613368 3.172054 2.546270 3.108446 9.494740 9.512564 10.037225 7.927626 6.918213 1.787145 0.000000 10.199771 6.742720 5.310455 4.286792 7.792047 7.376143 2.842948 2.198629 9.184305 7.983016 7.746367 1.106620 8.850958 8.632602 9.148632 6.837519 5.196190 5.470591 4.481989 4.815733 7.975103 7.552518 3.157868 2.619418 3.108696 2.550666 9.257092 9.608556 9.938585 7.994953 7.569911 1.787510 1.785584 0.000000 2.748652 4.751235 5.740219 5.590503 5.721804 3.461120 6.956680 7.315292 5.532328 2.182821 3.915667 8.788304 1.098314 3.448619 2.186301 4.696231 6.693597 6.077513 5.578257 4.787964 6.068081 6.673430 7.216156 7.771052 6.712174 7.314834 5.527964 4.767725 6.510055 2.498312 5.012291 9.205056 9.010519 9.472428 0.000000 2.596633 4.760373 5.205147 5.616103 5.209585 3.468908 6.521376 7.335102 5.600340 3.912490 2.189805 8.441572 3.433953 1.094270 2.166178 5.598850 6.211016 4.683123 6.363991 4.871521 4.696266 6.219259 6.093925 7.342236 6.781877 7.927396 6.357149 4.864885 6.231426 5.009204 2.507333 9.129246 8.139513 9.120849 4.341955 0.000000 0.989260 6.243915 7.058398 6.976208 7.045161 4.730453 8.137099 8.481512 6.925160 3.943797 4.420613 9.797306 2.542044 3.245015 1.986904 6.531685 8.117200 7.041018 7.268132 6.015057 7.037456 8.104575 8.097849 9.074190 7.704380 8.732371 7.222374 5.986347 7.752872 4.662493 5.370356 10.194558 9.777397 10.612682 2.387241 3.568022 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:12,9,8,5,7,4,3,10,11,13,14,2,6,15,1/E:(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3/rA:37OCCCCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s7;s5;s6;s6;s8;s10;s11;s1s13s14;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6565922 0.2921523 0.2233849 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= 9045 NPrTT= 44932 LenC2= 8163 LenP2D= 26507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.44D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 189 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.696801010236 -620.810315224781 -0.113514214546 -621.044230636596 -0.233915411815 -621.049277192650 -0.005046556054 -621.063230363075 -0.013953170426 -621.063734097741 -0.000503734666 -621.063759915038 -0.000025817297 -621.063765642306 -0.000005727268 -621.063862508178 -0.000096865872 -621.063862411294 0.000000096884 -621.063862727127 -0.000000315832 -621.063862794259 -0.000000067132 -621.063862801605 -0.000000007346 -621.063862801907 -0.000000000301 -621.063862801945 -0.000000000038 -621.063862801945 0.000000000000 -621.063862802 16 6.176637787662e+02 -3.371317874304e+03 1.168417072332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616168. 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= 18915 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= 7.81D-15 1.00D-09 XBig12= 2.23D+02 8.68D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 3.59D+01 1.51D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.23D-01 4.12D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.48D-05 6.39D-04. 49 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.59D-09 6.69D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.44D-13 6.92D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 3.02D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 498 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.787 23.224 159.368 -3.119 -1.621 138.504 227.937 70.652 265.481 -1.952 2.600 280.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.600S 2017-07-30T09:00:12.000+02:00 -18.78932 -9.96391 -9.90677 -9.90349 -9.90292 -9.90163 -9.90041 -9.89920 -9.88774 -9.88502 -9.88331 -9.88103 -9.87987 -9.87553 -9.87466 -0.96595 -0.77607 -0.73188 -0.70805 -0.67575 -0.66815 -0.66338 -0.62039 -0.57562 -0.56255 -0.54019 -0.52289 -0.50605 -0.50243 -0.48938 -0.43169 -0.41756 -0.41016 -0.39688 -0.38742 -0.37505 -0.37406 -0.36809 -0.36201 -0.35841 -0.35003 -0.33502 -0.33192 -0.31972 -0.30998 -0.30414 -0.30088 -0.29280 -0.28225 -0.28094 -0.27868 -0.27398 -0.26920 -0.26741 -0.25497 -0.22481 -0.18888 -0.03731 -0.02124 0.03439 0.08325 0.09314 0.09594 0.09723 0.10040 0.10201 0.11116 0.12405 0.13391 0.14303 0.14448 0.15048 0.15365 0.15763 0.16475 0.17158 0.17374 0.17839 0.18120 0.18258 0.18523 0.19345 0.19874 0.20031 0.20485 0.20986 0.21519 0.22257 0.22863 0.23532 0.24426 0.24904 0.25566 0.26825 0.27927 0.28251 0.28642 0.29519 0.30584 0.31232 0.31553 0.32028 0.32343 0.33243 0.33661 0.34325 0.34931 0.35779 0.36377 0.38351 0.38386 0.39386 0.40399 0.40704 0.41188 0.42278 0.42945 0.43203 0.45721 0.45871 0.46829 0.48685 0.49473 0.50558 0.50996 0.51672 0.52021 0.52533 0.54726 0.55937 0.56771 0.59207 0.61666 0.62999 0.65642 0.69533 0.69962 0.70889 0.72975 0.73640 0.76960 0.81594 0.85167 0.87066 0.90036 0.90729 0.91417 0.93226 0.95659 0.97136 0.98769 0.99479 1.00634 1.02669 1.03708 1.04615 1.05344 1.05869 1.07426 1.08697 1.09846 1.10753 1.12499 1.13506 1.16241 1.17207 1.17894 1.18495 1.20422 1.20795 1.22118 1.24503 1.30935 1.33861 1.37375 1.41575 1.48287 1.55476 1.72510 22.31366 22.49851 22.53872 22.57568 22.58370 22.60482 22.63517 22.65091 22.66729 22.67568 22.69535 22.71054 22.71659 22.78692 41.52261 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436961 -0.194811 -0.425894 -0.370576 -0.392683 0.530719 -0.346005 -0.359978 -0.705381 -0.433913 -0.381243 -0.697449 -0.386297 -0.367509 0.275025 0.192355 0.190715 0.193973 0.180948 0.214341 0.197426 0.197470 0.187843 0.184346 0.198016 0.193934 0.204400 0.234702 0.212747 0.231806 0.230047 0.214727 0.210253 0.208893 0.215878 0.246746 0.351391 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 O C C C C C C C C C C C C C C -0.085570 -0.002457 -0.041205 0.024712 0.002213 0.530719 0.026183 0.031972 -0.053532 -0.202107 -0.151196 -0.063577 -0.170419 -0.120763 0.275025 0.00000 7.98154462e-02 1.25311150e-01 6.20491786e-01 1.60787403e+02 2.32235025e+01 1.59367831e+02 -3.11861407e+00 -1.62141149e+00 1.38503982e+02 -18.7142 -5.2886 -0.0007 -0.0005 0.0005 6.8389 25.0061 32.8484 36.9295 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 23.7798 32.3150 36.8797 61.3679 76.7244 96.5718 118.8051 129.3747 166.9665 176.4396 199.8718 229.3344 242.4554 266.0020 311.1264 339.9539 346.2407 386.1055 409.5112 414.0422 461.6501 486.9448 527.8857 555.9171 635.3735 679.2672 721.1280 729.2075 750.6929 790.9339 806.6901 813.2639 832.9595 850.3485 885.5051 902.1630 932.5664 954.8865 957.7903 990.0870 1002.9021 1014.6846 1034.2631 1059.4004 1073.2846 1076.1966 1086.6561 1101.7112 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