Gaussian 09 GINC-KIMIK2035 CBGUSER 000190341 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:8,19,16,17,18,15,11,13,14,12,10,3,1,9,5,6,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s1;s7;s4;s5;s9s10;s6;s7;s9;s11;s13s16;s14;s15s18;s1;s3;s3;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16746.inp" -scrdir="/scratch/" chk=000190341.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190341 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 2 3 8 20 4 7 5 21 22 6 10 6 11 13 9 14 23 24 25 12 15 12 26 16 27 28 17 29 18 30 19 31 17 32 33 19 34 35 1.5171 1.5433 1.5334 1.1214 1.3878 1.4367 1.5014 1.1118 1.1073 1.4766 1.4306 1.4145 1.3995 1.403 1.4198 1.4333 1.0961 1.0941 1.0982 1.43 1.4318 1.3694 1.0905 1.398 1.088 1.0889 1.3974 1.0899 1.3717 1.0912 1.3716 1.0889 1.3972 1.0884 1.088 1.4252 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 1 1 4 1 1 1 5 5 21 2 2 6 3 3 6 4 4 5 2 2 9 1 1 1 23 23 24 7 7 12 4 4 12 5 5 16 9 9 10 6 6 17 7 7 18 9 9 19 11 11 17 13 13 16 14 14 19 15 15 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 20 8 20 20 4 7 7 5 21 22 21 22 22 6 10 10 6 11 11 5 13 13 9 14 14 23 24 25 24 25 25 12 15 15 12 26 26 16 27 27 10 28 28 17 29 29 18 30 30 19 31 31 17 32 32 16 33 33 19 34 34 18 35 35 110.4735 109.6215 109.3812 111.512 107.318 108.4665 119.7514 120.0256 120.2179 112.0129 109.4467 109.5397 108.6556 111.1786 105.8028 120.1937 119.7727 120.0296 119.1561 120.7393 120.1022 118.98 122.0188 118.9989 119.2357 122.5233 118.2409 111.3284 111.5883 111.1303 107.9841 107.1353 107.466 119.3955 119.6749 120.9295 120.908 118.7301 120.361 120.1943 120.0729 119.7325 120.4501 118.7228 120.8271 120.6036 119.9759 119.42 121.0542 118.5535 120.3922 120.5473 118.5528 120.8998 120.0028 119.9014 120.0953 120.0844 119.8429 120.0726 120.3997 120.8757 118.7246 120.0825 121.0653 118.8521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3 3 8 8 20 20 2 2 2 8 8 8 20 20 20 2 2 2 3 3 3 20 20 20 1 1 7 7 1 1 4 4 1 1 21 21 22 22 2 2 10 10 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 2 2 14 14 2 2 9 9 7 7 15 15 7 7 12 12 4 4 26 26 5 5 27 27 6 6 29 29 7 7 30 30 9 9 31 31 11 11 32 32 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 4 7 4 7 4 7 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 6 10 6 10 9 14 9 14 6 11 6 11 6 11 5 13 5 13 12 26 12 26 4 13 4 13 16 27 16 27 17 29 17 29 12 15 12 15 18 30 18 30 10 28 10 28 19 31 19 31 9 28 9 28 17 32 17 32 16 33 16 33 19 34 19 34 18 35 18 35 13 33 13 33 15 35 15 35 -33.8925 146.9269 89.3824 -89.7982 -151.8085 29.0109 49.5429 -71.031 173.39 -72.628 166.7981 51.2191 168.717 48.1431 -67.436 55.1074 175.8351 -64.2327 177.7679 -61.5044 58.4278 -64.2653 56.4624 176.3945 -0.1326 179.145 179.0463 -1.676 -179.8961 0.1275 0.9272 -179.0491 -34.1388 146.4159 86.8933 -92.552 -157.063 23.4917 19.0028 -160.4493 -160.2729 20.275 1.2621 -178.3839 -179.4591 0.895 -0.2947 179.1742 179.1542 -1.3769 -179.8449 -0.0532 0.715 -179.4933 -179.4502 0.8325 1.0978 -178.6195 0.2559 -179.8217 -179.7667 0.1556 179.7484 -0.3352 -0.2282 179.6883 -0.6788 179.2488 179.3998 -0.6726 0.0276 179.9833 179.9488 -0.0956 -0.0692 -179.9953 179.571 -0.3551 0.2463 179.9936 -179.5462 0.2011 -0.1513 179.9109 179.5676 -0.3702 0.1158 -179.9147 -179.7992 0.1704 -0.145 179.9093 179.9004 -0.0453 -0.5314 179.4062 179.7218 -0.3406 0.0743 -179.9788 -179.8959 0.051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9808 LenP2D= 32659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.40D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00594 0.01068 0.01308 0.01480 0.01644 0.01689 0.01691 0.01706 0.01729 0.01797 0.01934 0.01940 0.02016 0.02039 0.02062 0.02093 0.02102 0.02102 0.02109 0.02119 0.02121 0.02123 0.02165 0.02197 0.02278 0.03725 0.04628 0.04981 0.05511 0.05543 0.05555 0.06186 0.09242 0.09610 0.14113 0.14818 0.15994 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16090 0.16162 0.17346 0.21983 0.22001 0.22299 0.22447 0.22543 0.22731 0.24069 0.24548 0.24801 0.25022 0.25633 0.26919 0.28976 0.30418 0.31118 0.31614 0.32441 0.32847 0.33864 0.34119 0.34296 0.34366 0.34739 0.34783 0.34882 0.34941 0.34950 0.34980 0.34998 0.35028 0.35059 0.35110 0.36417 0.38563 0.38869 0.39241 0.39519 0.40789 0.41524 0.42359 0.43161 0.44607 0.44689 0.45720 0.46093 0.47604 0.48656 0.49866 0.50047 RFO step: Lambda=-1.05100041D-06. 1 2 3 0.00170178 0.00000200 0.00000000 0.00000130 0.00000031 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.89438 2.92750 2.93742 2.08918 2.67483 2.73010 2.86776 2.09866 2.09100 2.81487 2.71765 2.69821 2.66758 2.68625 2.74246 2.71836 2.08758 2.09111 2.08764 2.70723 2.70750 2.62599 2.06843 2.67084 2.07334 2.07199 2.66546 2.06965 2.64040 2.06790 2.63804 2.07258 2.67199 2.07053 2.07060 2.70204 2.07088 2.07018 1.92024 1.93270 1.90660 1.95448 1.86446 1.88323 2.07453 2.11312 2.09468 1.95213 1.89455 1.91757 1.90385 1.92701 1.86639 2.09744 2.08379 2.10189 2.06202 2.12740 2.09354 2.07983 2.13420 2.06912 2.08655 2.14474 2.05183 1.93659 1.92888 1.93471 1.89093 1.88355 1.88752 2.07637 2.09219 2.11462 2.11905 2.08237 2.08142 2.11166 2.07864 2.09288 2.10530 2.07587 2.10201 2.11433 2.09490 2.07362 2.11888 2.09118 2.07312 2.11109 2.06961 2.10249 2.08347 2.09897 2.10069 2.09412 2.09157 2.09744 2.10465 2.09242 2.08612 2.08766 2.10396 2.09156 -0.61129 2.57484 1.55870 -1.53836 -2.65276 0.53337 0.92028 -1.18115 3.06674 -1.23707 2.94470 0.90940 2.98787 0.88645 -1.14885 0.99742 3.09545 -1.09520 -3.13545 -1.03742 1.05512 -1.08842 1.00961 3.10215 -0.00754 -3.13660 3.09000 -0.03907 3.12352 -0.00578 0.02698 -3.10232 -0.65153 2.51262 1.44446 -1.67458 -2.79263 0.37152 0.33367 -2.79833 -2.82059 0.33060 0.02273 -3.09042 -3.10630 0.06373 0.02113 -3.12970 3.14062 -0.01021 3.11565 -0.02521 -0.00299 3.13934 -3.13605 0.03409 0.01508 -3.09796 0.00189 3.13916 3.13184 -0.01408 3.13776 0.00139 0.00822 -3.12814 -0.01852 3.12012 3.12745 -0.01709 0.01041 -3.13409 -3.13560 0.00308 0.00647 -3.13213 3.11964 -0.01896 0.01157 -3.14121 -3.13076 -0.00035 -0.00667 -3.13670 3.10671 -0.02332 0.00163 -3.14034 3.13804 -0.00393 -0.00034 3.13950 -3.13897 0.00087 -0.00675 3.12325 -3.13714 -0.00715 -0.00576 3.13757 3.13620 -0.00365 -0.00004 0.00006 0.00004 0.00018 0.00000 0.00008 0.00009 0.00010 -0.00013 0.00007 0.00013 0.00009 0.00008 0.00009 0.00012 0.00007 -0.00008 -0.00010 -0.00007 0.00004 0.00009 -0.00001 -0.00003 0.00018 -0.00009 -0.00001 0.00012 -0.00006 0.00003 0.00002 0.00002 -0.00003 -0.00014 -0.00001 -0.00002 0.00010 -0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00005 0.00003 -0.00003 0.00006 -0.00012 0.00007 0.00005 -0.00004 -0.00005 0.00002 0.00004 -0.00002 -0.00001 -0.00011 0.00012 -0.00006 0.00008 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00010 0.00007 -0.00004 -0.00005 -0.00008 -0.00005 -0.00003 0.00008 0.00008 -0.00001 -0.00006 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 -0.00003 0.00004 -0.00002 -0.00004 -0.00003 0.00007 0.00002 -0.00008 0.00006 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00007 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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0.00011 0.00013 0.00019 0.00008 0.00017 0.00053 -0.00001 -0.00024 -0.00029 -0.00025 -0.00001 0.00003 0.00004 -0.00007 0.00034 -0.00023 -0.00004 0.00022 -0.00016 0.00018 0.00008 0.00015 -0.00009 -0.00029 -0.00005 -0.00005 0.00002 -0.00012 -0.00006 -0.00063 0.00024 -0.00045 0.00065 0.00044 -0.00027 0.00011 -0.00035 0.00032 -0.00010 -0.00083 0.00013 0.00010 0.00093 -0.00028 -0.00015 -0.00049 0.00064 -0.00066 0.00066 0.00003 -0.00004 0.00017 -0.00014 0.00005 0.00006 -0.00009 -0.00023 0.00047 0.00043 -0.00012 -0.00027 -0.00031 -0.00032 -0.00015 0.00046 0.00033 0.00012 -0.00044 -0.00006 0.00015 -0.00009 0.00012 0.00019 -0.00031 0.00015 -0.00010 -0.00004 0.00023 -0.00007 -0.00016 0.00014 0.00034 -0.00048 0.00013 0.00011 -0.00024 -0.00010 0.00022 -0.00011 -0.00016 -0.00046 0.00063 0.00006 -0.00066 0.00060 0.00019 -0.00163 0.00074 -0.00108 0.00028 -0.00154 0.00159 0.00207 0.00281 0.00129 0.00177 0.00250 0.00097 0.00145 0.00219 0.00159 0.00160 0.00180 0.00142 0.00143 0.00163 0.00217 0.00218 0.00237 -0.00136 -0.00129 0.00042 0.00049 0.00104 -0.00007 -0.00079 -0.00190 -0.00199 -0.00350 -0.00302 -0.00453 -0.00275 -0.00427 0.00109 0.00250 0.00101 0.00243 -0.00005 -0.00021 0.00002 -0.00014 0.00060 -0.00076 0.00210 0.00074 0.00114 0.00099 -0.00039 -0.00055 -0.00190 -0.00274 -0.00049 -0.00134 0.00067 0.00030 0.00172 0.00136 -0.00012 -0.00070 -0.00121 -0.00180 -0.00023 -0.00038 0.00014 -0.00001 -0.00058 -0.00057 -0.00095 -0.00094 -0.00008 0.00007 0.00009 0.00024 -0.00021 -0.00031 -0.00005 -0.00015 -0.00010 -0.00068 0.00073 0.00015 0.00027 0.00012 0.00085 0.00070 -0.00040 0.00008 -0.00041 0.00006 0.00045 0.00104 0.00055 0.00114 0.00056 0.00009 0.00071 0.00024 2.89425 2.92765 2.93764 2.08974 2.67502 2.73007 2.86797 2.09891 2.09060 2.81498 2.71778 2.69840 2.66766 2.68642 2.74299 2.71835 2.08735 2.09083 2.08739 2.70722 2.70753 2.62604 2.06836 2.67119 2.07311 2.07195 2.66568 2.06949 2.64058 2.06798 2.63819 2.07249 2.67169 2.07048 2.07055 2.70206 2.07076 2.07012 1.91961 1.93294 1.90615 1.95513 1.86490 1.88296 2.07464 2.11276 2.09500 1.95203 1.89371 1.91770 1.90395 1.92794 1.86611 2.09729 2.08330 2.10253 2.06135 2.12807 2.09357 2.07979 2.13436 2.06898 2.08659 2.14480 2.05174 1.93636 1.92936 1.93514 1.89081 1.88329 1.88721 2.07605 2.09204 2.11509 2.11938 2.08248 2.08098 2.11160 2.07880 2.09278 2.10542 2.07606 2.10170 2.11448 2.09480 2.07358 2.11910 2.09111 2.07296 2.11123 2.06995 2.10201 2.08360 2.09909 2.10044 2.09402 2.09179 2.09733 2.10448 2.09196 2.08674 2.08772 2.10330 2.09217 -0.61110 2.57322 1.55944 -1.53943 -2.65248 0.53183 0.92187 -1.17907 3.06955 -1.23578 2.94646 0.91190 2.98884 0.88790 -1.14666 0.99901 3.09705 -1.09340 -3.13403 -1.03599 1.05674 -1.08625 1.01179 3.10452 -0.00890 -3.13789 3.09042 -0.03858 3.12456 -0.00585 0.02619 -3.10423 -0.65351 2.50911 1.44144 -1.67912 -2.79538 0.36725 0.33475 -2.79583 -2.81957 0.33303 0.02268 -3.09063 -3.10628 0.06360 0.02173 -3.13046 -3.14047 -0.00947 3.11680 -0.02422 -0.00338 3.13879 -3.13795 0.03135 0.01459 -3.09929 0.00255 3.13946 3.13356 -0.01272 3.13764 0.00069 0.00701 -3.12993 -0.01876 3.11974 3.12759 -0.01711 0.00983 -3.13466 -3.13656 0.00214 0.00639 -3.13205 3.11973 -0.01872 0.01137 -3.14151 -3.13080 -0.00050 -0.00677 -3.13738 3.10744 -0.02317 0.00190 -3.14022 3.13889 -0.00323 -0.00074 3.13957 -3.13938 0.00093 -0.00630 3.12428 -3.13659 -0.00601 -0.00520 3.13766 3.13692 -0.00340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000048 0.009194 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.823697e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 2 3 8 20 4 7 5 21 22 6 10 6 11 13 9 14 23 24 25 12 15 12 26 16 27 28 17 29 18 30 19 31 17 32 33 19 34 35 1.5316 1.5492 1.5544 1.1055 1.4155 1.4447 1.5176 1.1106 1.1065 1.4896 1.4381 1.4278 1.4116 1.4215 1.4512 1.4385 1.1047 1.1066 1.1047 1.4326 1.4327 1.3896 1.0946 1.4134 1.0972 1.0964 1.4105 1.0952 1.3972 1.0943 1.396 1.0968 1.414 1.0957 1.0957 1.4299 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 1 1 4 1 1 1 5 5 21 2 2 6 3 3 6 4 4 5 2 2 9 1 1 1 23 23 24 7 7 12 4 4 12 5 5 16 9 9 10 6 6 17 7 7 18 9 9 19 11 11 17 13 13 16 14 14 19 15 15 18 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 20 8 20 20 4 7 7 5 21 22 21 22 22 6 10 10 6 11 11 5 13 13 9 14 14 23 24 25 24 25 25 12 15 15 12 26 26 16 27 27 10 28 28 17 29 29 18 30 30 19 31 31 17 32 32 16 33 33 19 34 34 18 35 35 110.0216 110.7358 109.2404 111.9836 106.8256 107.9011 118.8618 121.0727 120.0163 111.8486 108.5495 109.8687 109.0824 110.4097 106.9361 120.1746 119.3921 120.4294 118.1449 121.8913 119.9513 119.1652 122.2806 118.552 119.5504 122.8847 117.5613 110.9582 110.5167 110.8509 108.3422 107.9197 108.1472 118.9672 119.8734 121.1589 121.4125 119.3109 119.2568 120.9895 119.0976 119.913 120.6247 118.9387 120.4364 121.142 120.0288 118.8094 121.4026 119.8158 118.7809 120.9566 118.5797 120.4635 119.3741 120.2623 120.3605 119.9842 119.8381 120.1743 120.5875 119.8869 119.5256 119.6139 120.5482 119.8378 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D97 D98 D99 D100 D101 3 3 8 8 20 20 2 2 2 8 8 8 20 20 20 2 2 2 3 3 3 20 20 20 1 1 7 7 1 1 4 4 1 1 21 21 22 22 2 2 10 10 2 2 6 6 3 3 11 11 3 3 6 6 4 4 5 5 2 2 14 14 2 2 9 9 7 7 15 15 7 7 12 12 4 4 26 26 5 5 27 27 6 6 29 29 7 7 30 30 9 9 31 31 11 11 32 32 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 4 7 4 7 4 7 5 21 22 5 21 22 5 21 22 23 24 25 23 24 25 23 24 25 6 10 6 10 9 14 9 14 6 11 6 11 6 11 5 13 5 13 12 26 12 26 4 13 4 13 16 27 16 27 17 29 17 29 12 15 12 15 18 30 18 30 10 28 10 28 19 31 19 31 9 28 9 28 17 32 17 32 16 33 16 33 19 34 19 34 18 35 18 35 13 33 13 33 15 35 15 -35.0242 147.5277 89.3067 -88.1414 -151.992 30.5599 52.7279 -67.6747 175.7113 -70.8786 168.7188 52.1048 171.1922 50.7896 -65.8244 57.1477 177.3561 -62.7504 -179.648 -59.4397 60.4538 -62.3619 57.8465 177.74 -0.4319 -179.7141 177.0438 -2.2383 178.9646 -0.3312 1.5457 -177.7501 -37.3298 143.9623 82.7614 -95.9466 -160.0057 21.2864 19.1177 -160.3324 -161.6076 18.9422 1.3025 -177.068 -177.9778 3.6517 1.2105 -179.3188 -180.0556 -0.5849 178.5138 -1.4442 -0.1713 179.8707 -179.6823 1.9534 0.8643 -177.5 0.1081 179.8604 179.4411 -0.8066 179.7802 0.0799 0.4712 -179.2291 -1.0612 178.7695 179.1898 -0.9795 0.5964 -179.5703 -179.6569 0.1764 0.3706 -179.4576 178.742 -1.0862 0.6632 -179.9778 -179.3791 -0.0201 -0.3822 -179.7198 178.0015 -1.336 0.0931 -179.9283 179.7965 -0.2249 -0.0195 179.88 -179.8497 0.0498 -0.3865 178.9488 -179.7449 -0.4095 -0.3301 179.7697 179.6913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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5.893764 6.252365 4.740740 5.437238 3.449518 3.947977 7.676129 6.019099 8.305551 6.306015 2.181490 7.673799 3.440874 8.695654 9.737829 1.095676 2.183085 10.038261 10.516418 6.802516 5.213754 4.786611 7.018139 6.145704 5.314616 6.056824 2.512669 8.415208 4.335100 8.543680 10.313648 0.000000 6.181358 5.931491 5.446589 4.722144 3.929495 3.454969 7.169461 6.342590 7.378086 5.055689 3.436843 6.414783 2.174403 8.433713 8.756008 2.181122 1.095712 9.624531 9.775406 7.229521 5.891888 5.943511 7.113562 6.863250 5.474641 4.467824 4.346528 6.913791 2.483570 8.589271 9.106034 2.518502 0.000000 5.046591 4.692824 6.430768 5.926683 7.432466 7.207773 3.463323 5.435351 3.935419 6.187201 8.785104 5.367976 8.427263 2.163130 3.430875 9.806432 9.641540 1.095861 2.188560 4.432800 6.443104 6.949409 4.719194 5.975566 6.266592 7.260450 9.151232 5.980381 8.550450 2.470172 4.344860 10.837291 10.571060 0.000000 6.360659 5.414190 7.668965 6.225636 8.330458 7.694586 3.969764 6.875062 3.457301 5.889256 9.738796 4.661963 8.666896 3.442362 2.168747 10.517404 10.029529 2.191642 1.095491 6.053681 7.598969 8.443441 6.181406 7.680927 7.435989 6.803985 10.330268 4.813425 8.484083 4.332914 2.508838 11.605119 10.809528 2.514972 0.000000 0.9248375 0.2507882 0.2063975 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10731 NPrTT= 55062 LenC2= 9784 LenP2D= 32498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.48D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.356237576104 -732.470315171795 -0.114077595691 -732.636460279519 -0.166145107724 -732.636023001564 0.000437277954 -732.639524049401 -0.003501047837 -732.639896337227 -0.000372287826 -732.639911939855 -0.000015602628 -732.639916054517 -0.000004114662 -732.640021397312 -0.000105342795 -732.640021694338 -0.000000297026 -732.640021608313 0.000000086025 -732.640021905589 -0.000000297276 -732.640021917003 -0.000000011414 -732.640021917393 -0.000000000390 -732.640021917456 -0.000000000063 -732.640021917489 -0.000000000033 -732.640021917 16 7.294885370159e+02 -4.323138607208e+03 1.549573034868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.69439348e-03 -2.23053388e-01 2.01605640e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003174238 -0.007712113 0.008969840 0.010762077 -0.012436351 0.005108744 0.005340018 -0.006061685 0.007355524 -0.009099705 0.010034623 0.001264994 -0.001461237 -0.006508806 -0.000083778 0.007010351 -0.002822109 0.000227074 -0.005820897 -0.011338433 0.000611653 -0.000413748 -0.000727808 -0.006637375 0.008782871 0.015721654 -0.000947188 -0.012729245 0.001023767 -0.002261587 -0.000843717 -0.002387247 0.000255185 0.013590539 0.002419919 -0.000106197 -0.000012115 0.008054959 -0.001233704 -0.017537456 -0.004746242 -0.000119580 -0.011513276 0.012274312 0.000231222 -0.012141996 -0.002116217 0.001136915 -0.003838446 0.009049839 -0.003259155 0.016462255 0.000003905 -0.000172411 0.013109200 -0.011267922 -0.000065691 -0.007188280 0.005557109 -0.004045690 0.001862611 0.000164021 -0.000354953 -0.000752724 0.000948985 -0.000737013 0.005212024 -0.000036579 -0.002526988 -0.002513343 -0.007676377 0.000705817 -0.003139415 0.003107060 -0.001566407 -0.000043225 0.002817674 0.001065259 -0.001108342 -0.005486276 0.001590373 0.002012850 0.004656376 0.000210115 0.000242405 0.002704164 -0.002034469 0.002135283 -0.002375319 -0.000596077 0.001940618 0.004773044 0.000020349 -0.005247433 -0.000461357 -0.000238480 -0.003272440 0.003747183 -0.001792968 0.002223531 -0.004447287 0.000056673 0.004816169 0.001549535 -0.000030025 0.017537456 0.005944235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -732.645883857529 -732.646090206183 -0.000206348654 -732.646086449908 0.000003756275 -732.646091495823 -0.000005045915 -732.646179971692 -0.000088475869 -732.646180311938 -0.000000340246 -732.646180178108 0.000000133830 -732.646180474188 -0.000000296080 -732.646180488323 -0.000000014135 -732.646180488835 -0.000000000513 -732.646180488910 -0.000000000075 -732.646180488906 0.000000000004 -732.646180489 12 7.286983984466e+02 -4.296215678309e+03 1.536577944094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 -9.915485 -9.914041 -9.913725 -9.912575 -9.912322 -9.910471 -9.909795 -9.906352 -9.905875 -9.905120 -9.904578 -9.903853 -9.903203 -9.902964 -9.902822 -9.902447 -9.901101 -9.898540 -9.881731 -0.802298 -0.781055 -0.749029 -0.733322 -0.695636 -0.693551 -0.671529 -0.656198 -0.643439 -0.613200 -0.568561 -0.564393 -0.553938 -0.534465 -0.524951 -0.489689 -0.467847 -0.454125 -0.450085 -0.427971 -0.411417 -0.405813 -0.403283 -0.388895 -0.382579 -0.378581 -0.365320 -0.363370 -0.356622 -0.352065 -0.341907 -0.338368 -0.326922 -0.317568 -0.315532 -0.307056 -0.303288 -0.297673 -0.286797 -0.274609 -0.269177 -0.252378 -0.237484 -0.217814 -0.206077 -0.183446 -0.074420 -0.055004 -0.032781 -0.017134 -0.002525 0.050878 0.084947 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1.110590 1.130530 1.141244 1.153335 1.162799 1.170477 1.179801 1.218760 1.231289 1.253383 1.256324 1.264929 1.301555 1.323738 1.329948 1.400412 1.415895 1.448230 1.472319 1.478670 22.278557 22.436585 22.493122 22.553748 22.574190 22.584527 22.604370 22.610442 22.645949 22.668047 22.687833 22.694912 22.704300 22.720590 22.741512 22.776545 22.778538 22.799149 22.832604 15.953252 15.953078 15.953161 15.953183 15.953019 15.953673 15.957809 15.955314 15.955342 15.954514 15.954225 15.955671 15.953290 15.955376 15.953997 15.954566 15.954366 15.956053 15.956728 1.445775 1.476362 1.488380 1.449441 1.578232 1.580927 1.581065 1.654325 1.633551 1.442075 1.533063 1.451410 1.349633 1.464622 1.506040 1.407740 1.073331 1.296557 1.321191 1.211831 1.244372 1.003193 1.326482 1.294107 1.234896 1.253410 1.433212 1.156910 1.210396 1.293924 1.275518 1.031492 1.054043 1.318331 1.260038 1.149292 1.379372 1.412698 1.053985 1.502342 1.464955 1.128048 1.144016 1.171501 1.204709 1.265790 1.401134 1.387100 1.407856 1.480648 1.450144 1.595646 1.171281 1.209889 1.193245 1.591416 1.234422 1.197072 1.149079 1.233111 1.142549 1.162355 1.212250 1.185381 1.236751 1.203456 1.237742 1.303034 1.180934 1.314426 1.143678 1.186798 1.285284 1.685033 1.459378 1.181104 1.163820 1.277015 1.127271 1.133036 1.182504 1.262759 1.473909 1.344278 1.315358 1.413818 1.589539 1.409554 1.356200 1.341141 1.639626 1.596550 1.525245 1.513490 1.813898 2.058209 1.649465 1.820263 1.916130 1.950984 1.357929 1.543580 1.683607 1.623583 1.708918 1.896497 1.881015 1.713385 1.609323 1.945088 1.661017 2.130570 1.996519 2.013882 1.909360 2.204630 2.291227 1.977883 2.018128 1.919587 1.731343 2.202879 2.021948 2.023331 1.718568 2.020789 1.826185 1.766461 2.312460 1.948026 2.220390 1.950532 2.304278 2.683680 2.256762 2.700349 2.117308 2.609732 3.353837 2.514812 2.639801 2.514863 2.341906 2.344767 2.135394 2.221725 2.399901 2.327304 2.419756 2.635241 2.759795 2.890698 2.894611 2.944160 2.981210 2.872282 2.851812 2.964863 2.987754 2.886219 2.983785 2.979562 2.962639 2.723637 2.709065 2.602482 2.646926 2.642492 2.787436 2.691949 2.652047 2.740436 2.882286 3.004424 2.922741 2.950921 2.814940 3.070437 2.985692 2.805568 2.894090 2.909750 2.887243 2.880137 57.411393 57.407094 57.407571 57.412625 57.399942 57.404566 57.405367 57.408529 57.399179 57.408047 57.403047 57.406385 57.397406 57.389055 57.400569 57.393096 57.391684 57.385918 57.388721 7.286983984466D+02 PT1308.300S 2017-10-23T12:26:47.000+02:00 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.255193 0.242845 -0.650542 0.224423 0.371484 0.150667 0.175601 -0.741993 0.421245 -0.425834 -0.443747 -0.526264 -0.382925 -0.377912 -0.443490 -0.244978 -0.272765 -0.279828 -0.249212 0.214520 0.233419 0.224300 0.233936 0.221154 0.241609 0.228491 0.243291 0.240278 0.229430 0.231496 0.245102 0.229489 0.230250 0.230094 0.231561 0.00000 -9.91047 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6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.17429 0.81404 0.71554 0.65067 0.88231 0.87745 0.86836 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1.17436 0.81397 0.75106 0.55173 0.92406 0.93281 0.75940 0.05239 0.17915 0.25493 1.17438 0.81398 0.75221 0.55948 0.91491 0.94143 0.75670 0.07810 0.19673 0.25332 1.17441 0.81414 0.75440 0.53479 0.93685 0.89569 0.77124 0.14536 0.00271 0.21667 1.17440 0.81412 0.75221 0.53862 0.92141 0.90751 0.77908 0.05166 0.09216 0.23134 1.17441 0.81410 0.75297 0.53780 0.92843 0.92338 0.75381 0.05647 0.07501 0.25014 1.17441 0.81414 0.75342 0.53797 0.94032 0.91149 0.75490 0.14436 -0.02883 0.24797 0.51918 0.26027 0.50935 0.25798 0.51325 0.26353 0.51132 0.25934 0.51141 0.27393 0.50958 0.25043 0.51804 0.25529 0.51661 0.24752 0.51605 0.24794 0.51827 0.25506 0.51857 0.24957 0.51631 0.24228 0.51620 0.25748 0.51636 0.25759 0.51635 0.25836 0.51612 0.25559 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254125 0.229537 -0.642615 0.213804 0.362380 0.153473 0.191902 -0.727239 0.426363 -0.427242 -0.434033 -0.518572 -0.377963 -0.393862 -0.441229 -0.246256 -0.262517 -0.266528 -0.250147 0.220547 0.232673 0.223214 0.229342 0.214660 0.239990 0.226673 0.235873 0.236007 0.226669 0.231867 0.241403 0.226318 0.226048 0.225293 0.228291 0.00000 1.77003729e-02 -2.24422994e-01 5.59990489e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0450 -0.5704 0.0142 0.5724 -99.3589 -97.9944 -117.9051 0.6659 0.2378 -2.7440 5.7273 7.0917 -12.8190 0.6659 0.2378 -2.7440 14.0128 23.6443 5.9422 5.2086 6.7890 -3.5630 -3.5248 0.5199 0.6794 9.8614 -4817.0284 -1398.1940 -308.1800 -11.5941 11.3949 -1.2059 -17.5543 -10.3008 -4.0029 -1043.7155 -1063.3437 -320.2634 -36.9870 6.0073 -2.6693 0 -732.6461805 8.9E-9 7.407E-5 4.2580732,5.2725285,-9.5306016,0.4950917,0.1768315,-2.0401104 C01 [X(C19H16)] 0.0177004 -0.224423 0.0055999 @ -0.000070045 0.000053594 -0.000078378 -0.000104000 0.000065807 -0.000075897 -0.000144848 -0.000016061 -0.000183655 -0.000123338 -0.000059663 -0.000012143 -0.000082514 -0.000003326 0.000123964 0.000084482 0.000011555 0.000085948 -0.000056496 -0.000145355 -0.000032135 0.000005768 -0.000063304 0.000050299 0.000031176 0.000118357 0.000004055 0.000144290 0.000048411 0.000047700 0.000017665 -0.000224315 0.000026942 -0.000056855 0.000038143 0.000030871 0.000053990 0.000024545 -0.000119184 0.000081977 -0.000003934 -0.000005628 0.000064182 0.000049746 0.000009504 -0.000019129 0.000221847 -0.000061093 -0.000199657 -0.000062924 -0.000038549 0.000082827 -0.000115041 -0.000003952 0.000041487 0.000009070 0.000001294 0.000161046 -0.000090311 0.000045040 0.000076810 -0.000021583 0.000083641 0.000113485 0.000075893 0.000089385 -0.000076420 0.000006064 0.000016514 0.000015528 0.000104385 -0.000084881 0.000056088 -0.000073895 -0.000025318 0.000038559 -0.000008149 -0.000010912 0.000005548 0.000094907 -0.000022192 -0.000020787 -0.000007952 0.000016611 -0.000018927 -0.000029346 0.000082769 -0.000035253 -0.000014573 0.000041614 0.000032188 -0.000051488 -0.000004511 0.000007498 0.000025294 -0.000032793 -0.000011983 -0.000015820 0.000038011 -0.000067499 -0.000002061 -0.000002134 -0.000026838 0.000061482 -0.000000807 228.2032999999999 AuxInfo=1/0/N:8,19,16,17,18,15,11,13,14,12,10,3,1,9,5,6,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s1;s7;s4;s5;s9s10;s6;s7;s9;s11;s13s16;s14;s15s18;s1;s3;s3;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000190341 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C19H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:8,19,16,17,18,15,11,13,14,12,10,3,1,9,5,6,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s1;s7;s4;s5;s9s10;s6;s7;s9;s11;s13s16;s14;s15s18;s1;s3;s3;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17192.inp" -scrdir="/scratch/" chk=000190341-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 000190341 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000075 0.014397 0.003565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.176213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.2932183129 222 520 222 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:8,19,16,17,18,15,11,13,14,12,10,3,1,9,5,6,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s1;s7;s4;s5;s9s10;s6;s7;s9;s11;s13s16;s14;s15s18;s1;s3;s3;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.531638 0.000000 1.549164 2.523999 0.000000 2.538186 1.415459 2.869952 0.000000 2.540217 2.925846 1.517552 2.516040 0.000000 2.904001 2.518307 2.527021 1.489566 1.427830 0.000000 2.591762 1.444708 3.817311 2.477224 4.366005 3.843781 0.000000 1.554416 2.539295 2.572737 3.354539 3.162106 3.510995 3.394613 0.000000 3.915978 2.502273 4.966838 2.868959 5.222337 4.357874 1.451247 4.655645 0.000000 3.861834 2.463692 4.267570 1.438117 3.810036 2.541044 2.844394 4.613949 2.451861 0.000000 3.788921 4.328447 2.561080 3.813231 1.411621 2.458447 5.771677 4.127757 6.601491 4.982717 0.000000 4.388796 2.857587 5.119084 2.466244 4.968985 3.822097 2.484408 5.137208 1.432602 1.389616 6.238899 0.000000 4.283662 3.804480 3.828934 2.549737 2.449395 1.421501 5.003889 4.654423 5.239392 3.004342 2.812159 4.381613 0.000000 3.018054 2.532423 4.410959 3.811495 5.298245 5.049326 1.438493 3.621891 2.471284 4.281537 6.669876 3.780686 6.295732 0.000000 5.087751 3.811191 6.245845 4.301638 6.624086 5.790388 2.496035 5.739338 1.432748 3.764294 8.014208 2.495828 6.639839 2.830710 0.000000 4.932248 5.185130 3.859956 4.341620 2.458602 2.852308 6.599495 5.146705 7.209950 5.233474 1.413350 6.592890 2.445855 7.654754 8.642280 0.000000 5.125984 4.968517 4.350977 3.842616 2.833844 2.466579 6.270867 5.361416 6.618695 4.405139 2.440758 5.787667 1.410499 7.488026 8.030129 1.413953 0.000000 4.415244 3.807338 5.791346 4.949671 6.654892 6.294732 2.473071 4.920002 2.839585 5.115818 8.040161 4.272140 7.465914 1.397241 2.442541 8.982645 8.724273 0.000000 5.294070 4.318711 6.594206 5.155519 7.235760 6.615696 2.874356 5.855553 2.461548 4.913293 8.643689 3.772974 7.621724 2.455605 1.395992 9.430330 8.970972 1.429855 0.000000 1.105548 2.164289 2.147941 3.400475 3.460326 3.919100 2.715579 2.166766 4.140322 4.594897 4.642448 4.884273 5.326136 2.641006 5.102450 5.881334 6.160317 3.974474 5.046714 0.000000 2.174369 2.813887 1.110562 3.141608 2.153666 2.979468 3.927354 3.512072 4.984098 4.373826 3.113941 5.138718 4.260360 4.504056 6.203571 4.358014 4.817306 5.804896 6.553360 2.399802 0.000000 2.188478 3.484428 1.106507 3.925405 2.167600 3.428561 4.699776 2.757449 5.948238 5.343865 2.685874 6.186251 4.599692 5.067852 7.174186 4.087864 4.865974 6.443589 7.390056 2.518310 1.781472 0.000000 2.205673 2.778870 3.534104 3.759583 4.141558 4.240434 3.168032 1.104702 4.372525 4.804460 5.179177 5.055336 5.340465 3.136315 5.258420 6.121138 6.183803 4.273107 5.226904 2.530872 4.352307 3.784181 0.000000 2.201456 3.502108 2.825786 4.324233 3.583085 4.266265 4.344061 1.106569 5.677471 5.649380 4.284070 6.207299 5.380152 4.352693 6.710623 5.407154 5.872950 5.620001 6.695507 2.495629 3.773653 2.556105 1.792830 0.000000 2.204330 2.821908 2.838179 3.172199 2.857513 3.038100 3.848916 1.104729 4.898185 4.381352 3.664958 5.098798 3.938583 4.373278 6.083548 4.455977 4.565090 5.645609 6.402246 3.094427 3.880446 3.092056 1.786556 1.790646 0.000000 4.729013 3.450303 4.884249 2.192591 4.127845 2.749172 3.938659 5.424654 3.439638 1.094564 5.082416 2.148448 2.681876 5.375803 4.642030 5.046114 4.008087 6.181096 5.879972 5.537582 4.973585 5.940394 5.702671 6.427355 5.029479 0.000000 4.126571 4.963231 2.766774 4.683355 2.168591 3.447732 6.384260 4.409828 7.354981 5.937460 1.097166 7.131962 3.909295 7.111718 8.734530 2.178975 3.436580 8.502871 9.240368 4.807779 3.265794 2.455031 5.509652 4.292914 4.103880 6.113956 0.000000 5.485132 3.953909 6.173894 3.461408 5.932840 4.702597 3.475122 6.199599 2.185101 2.162621 7.140633 1.096450 5.035969 4.653653 2.717631 7.359457 6.420832 4.902420 4.108846 5.960538 6.144905 7.252544 6.067490 7.280169 6.109830 2.480082 8.076902 0.000000 4.924902 4.147409 4.710306 2.782808 3.446950 2.185943 5.123123 5.262322 5.062817 2.698163 3.906817 3.995926 1.095211 6.495221 6.383494 3.430107 2.162837 7.533563 7.492147 5.951555 5.089619 5.561106 5.778814 6.105171 4.527268 2.082165 5.003874 4.456163 0.000000 2.660169 2.779537 4.054166 4.184620 5.154614 5.195188 2.198198 3.144801 3.470379 4.945448 6.445130 4.674908 6.525424 1.094285 3.924680 7.557976 7.586719 2.149891 3.439115 2.003289 4.218427 4.500974 2.706071 3.646428 4.085716 6.026157 6.732426 5.622755 6.884985 0.000000 6.052248 4.681260 7.127471 4.925619 7.361152 6.389546 3.481232 6.698162 2.181533 4.095798 8.719506 2.711433 7.068872 3.927423 1.096761 9.222265 8.477596 3.443462 2.168906 6.138843 7.053519 8.103803 6.230606 7.706169 6.939946 4.784963 9.508334 2.470620 6.659523 5.021435 0.000000 5.893763 6.252365 4.740739 5.437238 3.449518 3.947978 7.676129 6.019099 8.305550 6.306015 2.181490 7.673799 3.440874 8.695654 9.737829 1.095676 2.183085 10.038261 10.516418 6.802516 5.213754 4.786611 7.018140 6.145705 5.314616 6.056823 2.512669 8.415208 4.335100 8.543680 10.313648 0.000000 6.181357 5.931490 5.446588 4.722144 3.929494 3.454969 7.169461 6.342590 7.378085 5.055689 3.436842 6.414783 2.174402 8.433712 8.756008 2.181122 1.095712 9.624531 9.775405 7.229521 5.891887 5.943510 7.113562 6.863250 5.474641 4.467823 4.346528 6.913790 2.483570 8.589271 9.106034 2.518502 0.000000 5.046591 4.692824 6.430769 5.926683 7.432466 7.207772 3.463323 5.435351 3.935419 6.187201 8.785104 5.367976 8.427263 2.163131 3.430875 9.806432 9.641540 1.095861 2.188560 4.432800 6.443103 6.949409 4.719194 5.975565 6.266592 7.260449 9.151232 5.980381 8.550450 2.470171 4.344860 10.837291 10.571059 0.000000 6.360659 5.414190 7.668966 6.225636 8.330458 7.694586 3.969765 6.875062 3.457302 5.889256 9.738796 4.661963 8.666896 3.442362 2.168747 10.517404 10.029528 2.191642 1.095492 6.053681 7.598969 8.443441 6.181405 7.680927 7.435990 6.803985 10.330269 4.813425 8.484083 4.332914 2.508838 11.605119 10.809528 2.514972 0.000000 C19H16 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 0 228.2032999999999 AuxInfo=1/0/N:8,19,16,17,18,15,11,13,14,12,10,3,1,9,5,6,7,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:35CC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s1;s7;s4;s5;s9s10;s6;s7;s9;s11;s13s16;s14;s15s18;s1;s3;s3;s8;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9248377 0.2507882 0.2063975 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= 10731 NPrTT= 55062 LenC2= 9784 LenP2D= 32498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.48D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -732.382043938696 -732.487692309977 -0.105648371281 -732.641648797567 -0.153956487590 -732.639140685605 0.002508111962 -732.645168497877 -0.006027812272 -732.646071492366 -0.000902994489 -732.646085536607 -0.000014044241 -732.646092609014 -0.000007072407 -732.646182540900 -0.000089931886 -732.646182736237 -0.000000195337 -732.646182775849 -0.000000039611 -732.646183075255 -0.000000299406 -732.646183088863 -0.000000013608 -732.646183089209 -0.000000000347 -732.646183089339 -0.000000000130 -732.646183089334 0.000000000005 -732.646183089 16 7.286983925736e+02 -4.296215822766e+03 1.536578028790e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922911. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 9.63D+02 1.75D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.12D+02 1.74D+00. 105 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 6.63D-01 5.40D-02. 105 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.04D-04 9.64D-04. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 3.13D-08 1.45D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 5.08D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.19D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.595 10.057 205.190 1.699 9.153 98.488 660.135 39.546 453.178 4.839 33.311 161.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3024.300S 2017-10-23T12:39:33.000+02:00 -9.91549 -9.91404 -9.91372 -9.91257 -9.91232 -9.91047 -9.90979 -9.90635 -9.90588 -9.90512 -9.90458 -9.90385 -9.90320 -9.90296 -9.90282 -9.90245 -9.90110 -9.89854 -9.88173 -0.80230 -0.78106 -0.74903 -0.73332 -0.69564 -0.69355 -0.67153 -0.65620 -0.64344 -0.61320 -0.56856 -0.56439 -0.55394 -0.53446 -0.52495 -0.48969 -0.46785 -0.45413 -0.45009 -0.42797 -0.41142 -0.40581 -0.40328 -0.38889 -0.38258 -0.37858 -0.36532 -0.36337 -0.35662 -0.35206 -0.34191 -0.33837 -0.32692 -0.31757 -0.31553 -0.30706 -0.30329 -0.29767 -0.28680 -0.27461 -0.26918 -0.25238 -0.23748 -0.21781 -0.20608 -0.18345 -0.07442 -0.05500 -0.03278 -0.01713 -0.00252 0.05088 0.08495 0.10105 0.10309 0.10589 0.10841 0.11291 0.12211 0.12719 0.13092 0.13282 0.13793 0.14103 0.14582 0.14905 0.15739 0.16519 0.17601 0.17996 0.18323 0.19927 0.20294 0.20908 0.21524 0.21555 0.22705 0.23197 0.23734 0.23842 0.24254 0.25695 0.25891 0.26334 0.27405 0.27439 0.28269 0.29297 0.29926 0.30408 0.32065 0.33118 0.33447 0.33565 0.34168 0.34625 0.35485 0.35759 0.36128 0.36391 0.36712 0.37330 0.37982 0.38112 0.38344 0.38528 0.39527 0.39815 0.40736 0.41289 0.41606 0.42302 0.42469 0.42802 0.43342 0.43882 0.44209 0.44965 0.46368 0.47340 0.48269 0.49629 0.50395 0.51175 0.53180 0.53609 0.54458 0.55789 0.56410 0.57379 0.58164 0.60454 0.60940 0.61906 0.62069 0.63061 0.64310 0.65194 0.66107 0.68113 0.68993 0.70504 0.72015 0.76023 0.78370 0.79419 0.84333 0.85383 0.86720 0.89723 0.92179 0.92979 0.94275 0.95522 0.96318 0.97419 0.98002 0.99673 0.99918 1.00945 1.02136 1.03000 1.07492 1.10854 1.11059 1.13053 1.14125 1.15334 1.16280 1.17048 1.17980 1.21876 1.23129 1.25338 1.25633 1.26493 1.30156 1.32374 1.32995 1.40041 1.41590 1.44823 1.47232 1.47867 22.27856 22.43658 22.49312 22.55375 22.57419 22.58453 22.60437 22.61044 22.64595 22.66805 22.68783 22.69491 22.70430 22.72059 22.74151 22.77655 22.77854 22.79915 22.83260 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254141 0.229546 -0.642600 0.213822 0.362383 0.153486 0.191892 -0.727246 0.426347 -0.427248 -0.434025 -0.518569 -0.377972 -0.393864 -0.441227 -0.246259 -0.262515 -0.266532 -0.250147 0.220548 0.232671 0.223213 0.229342 0.214663 0.239991 0.226675 0.235870 0.236007 0.226669 0.231865 0.241404 0.226319 0.226047 0.225294 0.228291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C C C C C C C C C C C -0.033592 0.229546 -0.186716 0.213822 0.362383 0.153486 0.191892 -0.043250 0.426347 -0.200573 -0.198155 -0.282562 -0.151302 -0.161999 -0.199824 -0.019939 -0.036468 -0.041238 -0.021856 0.00000 -1.66404520e-02 -2.24503784e-01 -5.61410525e-03 3.43594629e+02 1.00571806e+01 2.05190282e+02 1.69867517e+00 9.15314209e+00 9.84877837e+01 -6.4296 -2.6779 -0.0002 0.0003 0.0008 6.9836 50.7823 80.3052 106.0498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.7533 80.2871 106.0439 130.9112 165.2379 194.1417 206.2697 227.3077 277.4187 280.8718 314.5072 362.8800 378.8987 428.9619 434.1801 470.2225 483.3127 496.1091 524.6101 553.9648 560.0791 561.2793 583.5635 654.5339 668.3327 691.2832 713.6585 741.9492 753.3420 771.4443 805.0390 808.4471 826.9903 834.5336 859.0010 872.1991 880.9385 889.3803 923.9637 948.5052 955.4078 973.9447 985.1864 990.3105 995.7343 1010.0054 1033.8833 1043.9801 1063.4790 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