Gaussian 09 GINC-KIMIK2027 CBGUSER 000034074 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 1 1 AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28317.inp" -scrdir="/scratch/" chk=000034074.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034074 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 14 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 14.0030740 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 2 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 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 10 15 3 5 6 7 4 16 17 8 18 19 20 21 22 23 24 25 26 27 28 9 29 30 10 11 12 13 31 14 32 14 33 34 35 36 37 1.3625 1.4262 1.5218 1.522 1.5219 1.5219 1.5256 1.0964 1.0964 1.5344 1.0943 1.0952 1.0941 1.094 1.0939 1.0927 1.095 1.0939 1.0925 1.094 1.095 1.5079 1.0952 1.0986 1.3872 1.3877 1.3949 1.3949 1.0863 1.3948 1.0867 1.3949 1.086 1.0861 1.0944 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 3 5 5 6 2 2 2 4 4 16 3 3 3 8 8 18 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 4 4 4 9 9 29 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 35 35 36 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 6 6 6 7 7 7 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 15 15 15 15 5 6 7 6 7 7 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 10 11 11 9 12 12 13 31 31 14 32 32 14 33 33 13 34 34 35 36 37 36 37 37 117.0198 109.4754 109.4625 109.4756 109.4748 109.4697 109.4693 110.716 107.6594 107.79 110.9573 110.9671 108.6254 115.4206 110.9688 110.2986 106.3399 106.6684 106.6759 108.3973 108.6965 108.3874 110.3609 110.5495 110.3821 110.1959 107.9374 108.7728 108.5675 111.4152 109.888 110.2956 108.8192 107.9123 111.477 108.4291 109.8404 113.8803 109.3599 108.8507 111.0224 108.7799 104.5036 120.2036 118.7288 121.0675 121.2865 119.2469 119.4665 119.4682 121.1784 119.3532 120.0037 120.412 119.5843 119.9859 120.0122 120.0019 120.0081 120.0088 119.9832 109.5725 108.2849 111.945 108.6516 109.58 108.738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 29 29 30 30 8 8 11 11 8 8 10 10 1 1 9 9 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 10 15 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 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 12 35 36 37 4 16 17 4 16 17 4 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 18 19 8 18 19 8 18 19 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 1 12 1 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 34 -89.9931 90.0501 -78.7158 162.9278 43.0677 -179.7866 58.7666 -58.2442 -59.785 178.7682 61.7574 60.21 -61.2367 -178.2476 59.937 179.9143 -60.0886 -60.0571 59.9202 179.9173 179.9439 -60.0787 59.9183 71.9149 -169.6806 -50.4923 -168.0831 -49.6787 69.5096 -48.0839 70.3205 -170.4912 -73.0848 49.4931 168.6363 166.9084 -70.5137 48.6294 46.9061 169.484 -71.3729 -177.7316 -56.6854 61.3107 -58.2495 62.7967 -179.2072 62.6161 -176.3377 -58.3416 -177.6423 57.5103 -56.0965 58.837 -66.0104 -179.6172 -54.737 -179.5844 66.8088 -90.0289 90.0031 33.9255 -146.0425 148.3861 -31.5819 0.08 -179.9633 -179.9527 0.004 179.969 -0.1808 0.0013 179.8515 179.9508 0.0075 -0.0068 -179.9501 -0.0037 179.9571 -179.8567 0.1041 0.0045 -179.9767 179.9482 -0.0329 0.0008 179.982 -179.96 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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= 8245 LenP2D= 26879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00243 0.00278 0.00295 0.00314 0.00435 0.00519 0.00708 0.01482 0.01721 0.02154 0.02157 0.02161 0.02174 0.02191 0.02225 0.02278 0.02673 0.03590 0.03926 0.04556 0.04649 0.04662 0.04861 0.05074 0.05343 0.05446 0.05758 0.05767 0.05770 0.05777 0.05808 0.05834 0.07936 0.08818 0.09112 0.10101 0.10792 0.11731 0.12497 0.12922 0.14596 0.14855 0.14951 0.15676 0.15946 0.15975 0.15987 0.16000 0.16001 0.16006 0.16010 0.16021 0.16036 0.16104 0.16143 0.16223 0.16469 0.16923 0.21125 0.21976 0.22145 0.22217 0.22684 0.24509 0.25271 0.26944 0.29449 0.29626 0.30214 0.30301 0.30695 0.31504 0.33274 0.33747 0.33956 0.34083 0.34117 0.34133 0.34236 0.34247 0.34291 0.34311 0.34354 0.34357 0.34361 0.34374 0.34414 0.34441 0.34577 0.34755 0.35085 0.35226 0.35264 0.35295 0.35477 0.37036 0.40454 0.43480 0.44121 0.45994 0.46628 0.48955 0.51176 0.53537 RFO step: Lambda=-4.73427486D-09. 1 2 3 0.00209141 0.00000193 0.00000000 0.00000124 0.00000002 0.00000002 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 2.67171 2.77836 2.94482 2.88888 2.88479 2.88529 2.89713 2.08893 2.08921 2.94852 2.08558 2.08835 2.07990 2.08035 2.07980 2.07612 2.08065 2.08024 2.07576 2.08003 2.08053 2.87116 2.09326 2.09102 2.69439 2.66968 2.67112 2.67291 2.07286 2.67192 2.06673 2.66578 2.06771 2.06930 2.09089 2.07884 2.08936 2.04918 1.88651 1.93072 1.92913 1.90271 1.90204 1.91217 2.02282 1.84078 1.84161 1.92541 1.93617 1.88996 1.90838 1.94922 1.94878 1.86487 1.89097 1.89887 1.90397 1.90800 1.90352 1.91633 1.91543 1.91646 1.91038 1.90095 1.90272 1.91551 1.91657 1.91754 1.91060 1.90165 1.89991 1.91497 1.91711 1.91943 1.95070 1.89239 1.91510 1.91069 1.91205 1.88152 2.09863 2.12168 2.06285 2.01045 2.16072 2.11202 2.11963 2.07524 2.08819 2.08563 2.11333 2.08422 2.08410 2.09833 2.10069 2.10211 2.08326 2.09782 1.94234 1.83866 1.93771 1.91524 1.91495 1.91355 -3.01125 0.12877 -1.14587 3.06273 0.99260 -3.13786 1.01016 -0.98826 -1.05591 3.09211 1.09369 1.06513 -1.07004 -3.06846 1.04580 3.14149 -1.04611 -1.05378 1.04192 3.13750 -3.14011 -1.04442 1.05116 1.12773 -3.06114 -0.96894 -3.08331 -0.98900 1.10320 -1.00328 1.09103 -3.09995 -1.12939 0.96480 3.05804 3.08302 -1.10597 0.98727 1.00257 3.09676 -1.09318 -3.10308 -1.04283 1.08770 -1.01335 1.04690 -3.10575 1.08091 3.14116 -1.01149 3.10063 0.99302 -1.05784 0.98833 -1.11929 3.11303 -1.05497 3.12060 1.06974 -1.23925 1.91030 0.85769 -2.27596 2.91748 -0.21617 0.01309 -3.12698 -3.13619 0.00693 3.13176 0.00689 -0.00205 -3.12691 3.13649 -0.00850 -0.00677 3.13143 -0.00294 -3.13356 3.12181 -0.00881 0.00162 3.13905 -3.13664 0.00079 0.00317 -3.13423 3.13377 -0.00362 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 2.67172 2.77833 2.94482 2.88889 2.88477 2.88524 2.89713 2.08893 2.08921 2.94854 2.08557 2.08835 2.07990 2.08035 2.07979 2.07612 2.08065 2.08024 2.07576 2.08003 2.08053 2.87116 2.09324 2.09101 2.69439 2.66967 2.67112 2.67290 2.07286 2.67190 2.06673 2.66579 2.06771 2.06930 2.09088 2.07884 2.08936 2.04919 1.88651 1.93071 1.92915 1.90271 1.90203 1.91215 2.02285 1.84079 1.84161 1.92535 1.93620 1.88997 1.90838 1.94911 1.94888 1.86485 1.89094 1.89892 1.90396 1.90800 1.90352 1.91633 1.91543 1.91646 1.91038 1.90096 1.90270 1.91551 1.91659 1.91754 1.91060 1.90164 1.89989 1.91496 1.91713 1.91945 1.95060 1.89241 1.91512 1.91066 1.91210 1.88158 2.09858 2.12174 2.06285 2.01042 2.16073 2.11204 2.11962 2.07524 2.08820 2.08562 2.11331 2.08425 2.08411 2.09834 2.10068 2.10211 2.08328 2.09779 1.94236 1.83866 1.93772 1.91522 1.91494 1.91356 -3.01155 0.12852 -1.14533 3.06330 0.99315 -3.13923 1.00885 -0.98958 -1.05728 3.09079 1.09236 1.06374 -1.07136 -3.06980 1.04515 3.14084 -1.04676 -1.05443 1.04126 3.13685 -3.14074 -1.04505 1.05054 1.12717 -3.06171 -0.96951 -3.08387 -0.98957 1.10263 -1.00385 1.09045 -3.10053 -1.13037 0.96381 3.05706 3.08203 -1.10698 0.98627 1.00159 3.09577 -1.09417 -3.10412 -1.04396 1.08663 -1.01441 1.04575 -3.10684 1.07984 3.13999 -1.01260 3.09994 0.99241 -1.05853 0.98777 -1.11975 3.11249 -1.05556 3.12009 1.06915 -1.23937 1.91008 0.85750 -2.27624 2.91737 -0.21637 0.01309 -3.12703 -3.13609 0.00698 3.13183 0.00700 -0.00207 -3.12690 3.13639 -0.00858 -0.00681 3.13140 -0.00294 -3.13355 3.12177 -0.00885 0.00164 3.13907 -3.13663 0.00080 0.00317 -3.13422 3.13377 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.007994 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.024985e-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 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 10 15 3 5 6 7 4 16 17 8 18 19 20 21 22 23 24 25 26 27 28 9 29 30 10 11 12 13 31 14 32 14 33 34 35 36 37 1.4138 1.4702 1.5583 1.5287 1.5266 1.5268 1.5331 1.1054 1.1056 1.5603 1.1036 1.1051 1.1006 1.1009 1.1006 1.0986 1.101 1.1008 1.0984 1.1007 1.101 1.5194 1.1077 1.1065 1.4258 1.4127 1.4135 1.4144 1.0969 1.4139 1.0937 1.4107 1.0942 1.095 1.1064 1.1001 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 3 5 5 6 2 2 2 4 4 16 3 3 3 8 8 18 2 2 2 20 20 21 2 2 2 23 23 24 2 2 2 26 26 27 4 4 4 9 9 29 8 8 10 1 1 9 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 35 35 36 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 6 6 6 7 7 7 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 15 15 15 15 5 6 7 6 7 7 4 16 17 16 17 17 8 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 9 29 30 29 30 30 10 11 11 9 12 12 13 31 31 14 32 32 14 33 33 13 34 34 35 36 37 36 37 37 117.4091 108.0889 110.6219 110.5309 109.0175 108.9787 109.5594 115.8991 105.4691 105.5163 110.3181 110.9345 108.2866 109.3422 111.6822 111.6571 106.8491 108.3445 108.797 109.0893 109.3202 109.0635 109.7976 109.7459 109.8052 109.457 108.9165 109.0179 109.7508 109.8116 109.8669 109.4693 108.9565 108.8568 109.7195 109.8421 109.9753 111.7666 108.4261 109.7273 109.4743 109.5526 107.8033 120.2426 121.5635 118.1924 115.1902 123.7999 121.0099 121.446 118.9024 119.6447 119.4981 121.0848 119.4169 119.4104 120.2257 120.3609 120.4418 119.3618 120.196 111.2882 105.3473 111.0228 109.7354 109.7184 109.6381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 29 29 30 30 8 8 11 11 8 8 10 10 1 1 9 9 9 9 31 31 10 10 32 32 11 11 33 1 1 1 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 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 10 15 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 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 12 35 36 37 4 16 17 4 16 17 4 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 8 18 19 8 18 19 8 18 19 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 1 12 1 12 13 31 13 31 14 32 14 32 14 33 14 33 13 34 13 34 12 34 12 -172.5318 7.3778 -65.6537 175.4813 56.8718 -179.7862 57.8778 -56.6233 -60.4992 177.1648 62.6637 61.0272 -61.3087 -175.8098 59.9199 179.9944 -59.9375 -60.3771 59.6973 179.7655 -179.9153 -59.8408 60.2273 64.6144 -175.3905 -55.5163 -176.6607 -56.6657 63.2086 -57.4835 62.5116 -177.6142 -64.7095 55.279 175.213 176.644 -63.3675 56.5665 57.4428 177.4313 -62.6347 -177.7933 -59.7497 62.3207 -58.0606 59.983 -177.9465 61.9318 179.9754 -57.9542 177.6532 56.8956 -60.61 56.627 -64.1306 178.3638 -60.4454 178.797 61.2914 -71.0035 109.4519 49.1419 -130.4027 167.159 -12.3856 0.7499 -179.1625 -179.6904 0.3973 179.4365 0.3947 -0.1172 -179.1589 179.7074 -0.4868 -0.388 179.4178 -0.1684 -179.5396 178.8664 -0.5048 0.093 179.8543 -179.7161 0.0452 0.1814 -179.5779 179.5517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.627845 0.000000 4.668640 1.521831 0.000000 3.527975 2.507175 1.525589 0.000000 6.864822 1.521965 2.485312 3.845699 0.000000 6.278067 1.521858 2.485028 2.937989 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3.731962 2.449937 3.068518 3.704646 0.000000 4.575902 2.152818 2.718851 3.376401 2.737912 3.447178 1.100702 4.517221 5.541049 5.577837 6.803135 6.845946 7.882445 7.894175 5.247335 2.445004 3.695541 2.979429 4.085537 3.735909 3.098360 2.500350 3.703382 3.748159 4.279056 1.798342 0.000000 5.834878 2.151732 3.485188 4.136558 2.679414 2.739869 1.100971 5.575529 6.529104 6.655744 7.628276 7.828361 8.674235 8.756997 6.518411 3.695466 4.267936 3.846296 4.426238 3.691927 2.437218 3.012902 3.069925 2.523278 3.747703 1.799916 1.803233 0.000000 2.615538 4.184640 2.717359 2.180394 5.044280 5.069429 4.574312 1.107706 2.158151 2.778503 3.328103 4.132673 4.525665 4.838028 3.951185 2.473548 3.091509 2.495140 3.083592 5.195834 6.055337 4.853804 4.937277 6.080818 5.184022 4.437757 4.318782 5.669563 0.000000 3.868847 4.251440 2.767642 2.196460 5.114958 4.677301 5.100496 1.106520 2.158269 3.451032 2.645153 4.621231 4.053198 4.852217 5.321970 3.096749 2.574294 3.078819 2.518185 4.944804 6.130993 5.238954 4.531446 5.771758 4.450091 4.960324 5.183592 6.123444 1.789110 0.000000 4.562846 6.130985 4.845103 3.759399 7.209248 6.125837 6.854190 2.758526 2.167248 3.429375 1.096910 3.918471 2.176850 3.432575 5.861465 5.351923 4.682878 4.385422 3.502667 7.016102 8.129948 7.487044 5.637236 7.200898 5.852801 6.408771 7.101323 7.837229 3.607846 2.389061 0.000000 2.774912 7.603913 6.665190 5.270938 8.946935 8.001095 7.258724 4.741395 3.466772 2.188693 3.915245 1.093666 3.436641 2.171240 2.569945 6.734313 7.326829 4.698684 5.498093 9.368892 9.684761 8.921686 7.233971 8.856671 8.430164 6.419664 7.182212 8.185417 4.875428 5.591784 5.012017 0.000000 5.330026 8.170298 6.994566 5.648731 9.416716 8.072227 8.606943 4.739255 3.453641 3.918848 2.180845 3.444122 1.094184 2.178891 6.204771 7.462657 7.031903 5.905454 5.321501 9.350250 10.272588 9.688508 7.351979 9.082807 7.949551 7.925998 8.856464 9.567411 5.448141 4.736744 2.507841 4.339894 0.000000 4.658715 8.758289 7.697651 6.214564 10.125136 8.848301 8.760138 5.458498 3.939288 3.431954 3.435195 2.171764 2.177828 1.095027 4.944616 7.991492 8.074646 6.013718 6.101104 10.321460 10.916500 10.266941 8.014690 9.780808 9.028368 7.919638 8.876243 9.701394 5.909371 5.927673 4.341582 2.488001 2.514476 0.000000 2.137067 6.600660 5.987380 4.852653 7.878912 7.210730 5.848924 4.847234 4.164131 2.817038 5.184243 2.882391 5.232014 4.246861 1.106449 5.893642 6.905424 3.914876 5.312780 8.534885 8.472547 7.746052 6.538024 7.895254 7.889641 5.028278 5.630367 6.660490 4.748987 5.920054 6.198273 2.337158 6.262185 4.751751 0.000000 2.056191 6.052172 5.416771 4.662229 7.089570 7.005281 5.244718 4.631164 4.446772 3.342779 5.723476 3.957729 6.115851 5.364557 1.100076 5.009395 6.379165 3.747180 5.439803 7.800848 7.719211 6.729467 6.582667 7.670807 7.695579 4.706852 4.711017 6.085590 4.156544 5.707645 6.610434 3.663601 7.201070 6.041842 1.804557 0.000000 2.133161 7.168295 6.246717 5.223179 8.283658 7.988266 6.618297 4.715323 4.045052 2.750174 5.053934 2.853705 5.124712 4.183618 1.105644 5.931249 7.048595 4.497851 5.880046 8.837976 9.031135 7.979252 7.459925 8.790376 8.526363 6.000379 6.190978 7.552538 4.318105 5.700442 6.047101 2.393266 6.147548 4.711597 1.808917 1.802819 0.000000 1.0654248 0.2668110 0.2326908 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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 8225 LenP2D= 26681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.22D-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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.147878146304 -637.230866925757 -0.082988779453 -637.410055815844 -0.179188890086 -637.419072946877 -0.009017131033 -637.423345677321 -0.004272730444 -637.423845688301 -0.000500010980 -637.423863615562 -0.000017927261 -637.423866089218 -0.000002473656 -637.423824339671 0.000041749547 -637.423824673255 -0.000000333584 -637.423824628356 0.000000044899 -637.423824717830 -0.000000089474 -637.423824722341 -0.000000004511 -637.423824722448 -0.000000000107 -637.423824722475 -0.000000000027 -637.423824722 15 6.349906381966e+02 -3.506659974795e+03 1.214043604522e+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= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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. -5.51121959e+00 -1.20207829e-01 -1.53424752e-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 7 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 -0.031692091 0.017212192 0.021372489 -0.001462467 -0.001603849 0.003982609 0.013221877 0.000724451 -0.002071081 0.008300784 -0.002290316 0.006052115 0.003685044 -0.000893879 0.001610511 -0.007770405 0.000703386 0.003514109 -0.008425110 -0.001114130 0.003052515 -0.006757038 0.003779494 -0.017601332 -0.031306905 0.002685511 -0.015668132 0.023445594 -0.013115217 0.005601343 0.006280569 -0.013173217 0.002030572 0.011361297 0.003825289 0.007592623 0.004036725 -0.014938377 -0.002059838 0.009081207 -0.002102271 0.005591733 0.006609580 0.015328338 -0.008997575 -0.001342551 0.005058298 -0.001523227 -0.002223140 -0.003015811 -0.004199570 0.001035186 0.004797009 0.004895279 0.000401263 -0.006484796 0.001183399 -0.001826466 -0.001624504 -0.003815807 -0.004204464 -0.000140333 0.001563505 -0.001480769 0.003820600 -0.002131516 0.003001474 -0.001284494 -0.000309084 -0.003833306 -0.001906124 0.001973826 0.000924680 -0.003551172 -0.002275040 0.003335866 0.001080198 0.000527365 0.001845468 0.003861215 0.000187899 -0.003788210 0.001104615 0.002835418 -0.000264458 0.008054935 0.000992516 -0.000699594 -0.005245208 -0.004897241 -0.004461579 -0.002987063 -0.004700703 0.001118329 0.005662758 0.002727528 0.002681797 -0.005615807 -0.000879757 0.005330521 -0.001249538 0.002556799 0.008375071 0.003580680 -0.002264893 -0.003618812 0.004127326 0.002347955 0.001085032 -0.003070190 -0.008797312 0.031692091 0.007684238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -637.448054563471 -637.448113687187 -0.000059123716 -637.448055510018 0.000058177169 -637.448055629253 -0.000000119235 -637.448055866998 -0.000000237745 -637.448056052904 -0.000000185905 -637.448056059002 -0.000000006098 -637.448056059218 -0.000000000216 -637.448056059317 -0.000000000099 -637.448056059321 -0.000000000005 -637.448056059 10 6.340780266242e+02 -3.480749752023e+03 1.201803978867e+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= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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 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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 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 N 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 0.85941 0.93946 0.90948 1.17121 0.97616 1.28501 0.40170 0.17718 0.45922 1.15948 0.83083 0.83086 0.77592 0.99643 0.99027 0.99430 0.19360 0.15954 0.17849 1.17443 0.81403 0.73850 0.64921 0.80927 0.96960 0.81782 0.02482 0.27689 0.06816 1.17426 0.81418 0.72270 0.64738 0.82748 0.94798 0.89768 0.03506 0.21142 0.15407 1.17431 0.81420 0.73895 0.70435 0.77912 0.98228 0.90689 0.08290 0.20420 0.15733 1.17429 0.81423 0.73832 0.70988 0.98557 0.79561 0.89148 0.20396 0.08918 0.15429 1.17429 0.81423 0.73840 0.70985 0.98300 0.79688 0.89253 0.19813 0.09242 0.15482 1.17425 0.81415 0.71964 0.70513 0.85446 0.94734 0.87169 0.06955 0.23217 0.13930 1.17433 0.81396 0.74908 0.39282 0.87735 0.90303 0.82204 -0.08263 -0.15299 0.11833 1.17445 0.81381 0.77040 0.36778 0.89069 0.78934 0.85071 0.01995 -0.01330 0.15208 1.17440 0.81403 0.75322 0.55347 0.90286 0.90476 0.80107 0.11230 0.14992 0.24208 1.17431 0.81408 0.74670 0.54052 0.88754 0.92765 0.82291 0.08603 0.11416 0.24846 1.17439 0.81416 0.75321 0.52828 0.89407 0.92188 0.79696 0.05368 0.12777 0.17960 1.17442 0.81411 0.75582 0.55033 0.92060 0.89210 0.78729 0.14756 -0.00488 0.18997 1.17435 0.81430 0.74841 0.69167 0.93203 0.76026 0.93998 0.19713 0.10209 0.17679 0.51140 0.22035 0.51192 0.22383 0.50955 0.21624 0.51320 0.24663 0.50711 0.22426 0.50688 0.22922 0.50710 0.22408 0.50766 0.21357 0.50706 0.23309 0.50732 0.22386 0.50751 0.21468 0.50728 0.22339 0.50716 0.23415 0.50883 0.26074 0.51339 0.26916 0.51591 0.24565 0.51433 0.23697 0.51411 0.24357 0.51404 0.24421 0.51144 0.26034 0.51312 0.24830 0.51015 0.24779 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 N 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 -0.311141 -0.109729 -0.342732 -0.432209 -0.544525 -0.556817 -0.554557 -0.527694 0.384690 0.184081 -0.408119 -0.362376 -0.244006 -0.227320 -0.537007 0.268250 0.264258 0.274209 0.240164 0.268633 0.263897 0.268819 0.278764 0.259858 0.268822 0.277804 0.269334 0.258689 0.230424 0.217454 0.238432 0.248701 0.242324 0.241751 0.228225 0.238581 0.242066 1.00000 -5.31963652e+00 3.93798016e-01 5.23608653e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.5212 1.0009 1.3309 13.6233 -12.7968 -73.2514 -85.5159 3.3586 0.2849 4.2773 44.3912 -16.0634 -28.3279 3.3586 0.2849 4.2773 -196.9894 20.4713 33.8227 18.3629 1.9171 39.6508 -17.4701 2.8299 10.3225 8.2828 -3272.6763 -928.7189 -438.1365 21.0747 107.2475 71.1617 -62.3022 76.1743 -93.1509 -819.1835 -816.8720 -237.4703 -17.1792 19.4607 28.4230 0 -637.4480561 6.507E-9 4.941E-6 33.0037997,-11.9427096,-21.0610901,2.4970593,0.2117986,3.1800535 C01 [X(C13H22N1O1)] -4.8918142 0.357234 0.7016503 @ 0.000001933 0.000003935 -0.000002823 0.000002357 0.000003144 -0.000004703 -0.000004862 0.000006390 0.000003355 0.000001402 -0.000004851 0.000011010 0.000000308 0.000011405 0.000001672 -0.000000872 0.000007074 0.000004106 -0.000002482 -0.000000886 -0.000002235 0.000001949 0.000001407 -0.000019038 -0.000000205 -0.000003786 0.000002654 0.000002247 -0.000010167 0.000000652 -0.000003049 -0.000007111 0.000007629 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AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000034074 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H22NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 1 1 AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12119.inp" -scrdir="/scratch/" chk=000034074-Freq.chk nprocshared=8 mem=31GB #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 000034074 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 14 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 14.0030740 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 2 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| 0.000229 0.000058 0.081091 0.028464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646855e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.4197107831 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 0 186.14519999999993 AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.172468 0.000000 4.213600 1.558332 0.000000 3.096874 2.620269 1.533094 0.000000 6.379745 1.528731 2.498953 3.914850 0.000000 5.912331 1.526563 2.536628 3.106664 2.487633 0.000000 4.823345 1.526828 2.535449 3.110094 2.487248 2.494439 0.000000 2.793053 3.963951 2.523776 1.560291 5.012776 4.533789 4.503679 0.000000 2.397445 5.164344 3.884212 2.549733 6.376122 5.527534 5.477886 1.519354 0.000000 1.413805 5.699364 4.591649 3.222621 6.980881 6.174612 5.630050 2.554126 1.425811 0.000000 3.692685 6.132385 4.867647 3.572322 7.328450 6.235585 6.618702 2.559556 1.412733 2.435568 0.000000 2.494036 6.996386 5.953182 4.518887 8.333172 7.333261 6.853730 3.859092 2.471334 1.413495 2.821661 0.000000 4.236169 7.355001 6.170210 4.776126 8.628075 7.383300 7.690772 3.864560 2.466048 2.824685 1.414443 2.451591 0.000000 3.764871 7.724825 6.622449 5.154737 9.066335 7.866333 7.786749 4.363539 2.844284 2.442396 2.439319 1.413918 1.410669 0.000000 1.470243 6.259262 5.481706 4.463424 7.428899 7.048127 5.615226 4.254754 3.739518 2.464595 4.896494 2.884304 5.133259 4.296324 0.000000 4.083518 2.137577 1.105414 2.179272 2.649357 3.454406 2.724414 2.747775 4.154493 4.697557 5.287139 6.106750 6.575061 6.913887 5.234402 0.000000 5.017456 2.138324 1.105563 2.187200 2.639375 2.738374 3.453618 2.789376 4.211784 5.177360 4.951708 6.507507 6.328768 6.991445 6.368973 1.791963 0.000000 2.407405 2.905276 2.195137 1.103640 4.284884 3.505357 2.811306 2.156567 2.727299 2.872621 3.935633 4.131110 4.934265 5.006533 3.610234 2.542995 3.113226 0.000000 3.767359 2.924919 2.195942 1.105109 4.294082 2.828279 3.545677 2.177417 2.782010 3.582096 3.438236 4.682631 4.571613 5.088642 5.109656 3.108405 2.540152 1.795903 0.000000 6.872704 2.156144 2.713038 4.160386 1.100634 2.715582 3.443732 5.083892 6.501464 7.302097 7.297932 8.654152 8.650558 9.248703 8.044953 2.993612 2.379712 4.770147 4.421534 0.000000 7.157594 2.159292 3.464183 4.756167 1.100877 2.713512 2.714122 5.985363 7.279895 7.809150 8.228947 9.123619 9.487029 9.881699 8.114375 3.660229 3.653109 5.005264 5.020803 1.801138 0.000000 6.228675 2.155772 2.712776 4.162275 1.100580 3.443666 2.713328 5.065132 6.471353 6.977235 7.537813 8.365586 8.841930 9.199944 7.184915 2.390008 2.977468 4.425775 4.779933 1.800325 1.801179 0.000000 5.398122 2.157475 2.804475 2.788115 3.444775 1.098635 2.705251 4.261786 4.991015 5.546975 5.642188 6.587989 6.666614 7.082322 6.503908 3.788776 3.169037 3.044783 2.256981 3.733911 3.704415 4.282970 0.000000 6.772243 2.152314 3.486652 4.133663 2.681703 1.101031 2.739680 5.600101 6.570766 7.126755 7.293833 8.255193 8.398757 8.827596 7.799528 4.269221 3.707094 4.384434 3.867906 3.017719 2.438554 3.693143 1.799114 0.000000 6.405385 2.153461 2.723319 3.374239 2.738015 1.100815 3.447896 4.572027 5.628501 6.494688 6.154687 7.654158 7.364462 8.031795 7.661509 3.705392 2.464570 4.052082 2.978156 2.502362 3.095864 3.736831 1.799607 1.802178 0.000000 4.202765 2.157722 2.803911 2.792537 3.444438 2.705112 1.098444 4.231043 4.937696 4.945946 6.056364 6.060365 7.000382 6.996078 4.948252 3.150872 3.794175 2.228923 3.096510 4.283359 3.704561 3.731962 2.449937 3.068518 3.704646 0.000000 4.575902 2.152818 2.718851 3.376402 2.737912 3.447177 1.100701 4.517221 5.541049 5.577837 6.803135 6.845946 7.882445 7.894175 5.247335 2.445004 3.695542 2.979428 4.085537 3.735909 3.098361 2.500350 3.703382 3.748159 4.279056 1.798341 0.000000 5.834879 2.151732 3.485188 4.136558 2.679414 2.739869 1.100971 5.575529 6.529104 6.655743 7.628276 7.828362 8.674235 8.756997 6.518411 3.695466 4.267937 3.846296 4.426238 3.691927 2.437218 3.012903 3.069926 2.523278 3.747703 1.799916 1.803233 0.000000 2.615538 4.184640 2.717360 2.180394 5.044280 5.069429 4.574312 1.107706 2.158151 2.778503 3.328103 4.132673 4.525666 4.838029 3.951185 2.473548 3.091509 2.495140 3.083592 5.195835 6.055337 4.853804 4.937277 6.080818 5.184023 4.437757 4.318782 5.669563 0.000000 3.868847 4.251440 2.767642 2.196459 5.114958 4.677301 5.100496 1.106520 2.158269 3.451032 2.645153 4.621231 4.053199 4.852217 5.321970 3.096749 2.574293 3.078819 2.518184 4.944804 6.130993 5.238954 4.531446 5.771758 4.450092 4.960325 5.183592 6.123444 1.789111 0.000000 4.562846 6.130985 4.845104 3.759399 7.209248 6.125837 6.854190 2.758526 2.167248 3.429375 1.096909 3.918471 2.176850 3.432575 5.861464 5.351923 4.682877 4.385423 3.502667 7.016102 8.129948 7.487044 5.637236 7.200899 5.852801 6.408771 7.101323 7.837229 3.607846 2.389061 0.000000 2.774911 7.603913 6.665190 5.270938 8.946935 8.001096 7.258723 4.741395 3.466772 2.188693 3.915245 1.093666 3.436641 2.171240 2.569945 6.734313 7.326829 4.698684 5.498094 9.368892 9.684761 8.921686 7.233971 8.856671 8.430164 6.419664 7.182212 8.185418 4.875428 5.591784 5.012017 0.000000 5.330025 8.170297 6.994566 5.648730 9.416715 8.072226 8.606942 4.739255 3.453640 3.918848 2.180845 3.444122 1.094183 2.178891 6.204770 7.462656 7.031902 5.905454 5.321501 9.350250 10.272588 9.688508 7.351978 9.082806 7.949551 7.925998 8.856463 9.567411 5.448141 4.736743 2.507841 4.339894 0.000000 4.658714 8.758289 7.697651 6.214564 10.125136 8.848301 8.760137 5.458498 3.939288 3.431954 3.435195 2.171764 2.177827 1.095026 4.944615 7.991492 8.074645 6.013719 6.101104 10.321460 10.916500 10.266941 8.014690 9.780808 9.028368 7.919637 8.876243 9.701394 5.909371 5.927673 4.341581 2.488001 2.514476 0.000000 2.137068 6.600660 5.987381 4.852653 7.878912 7.210731 5.848924 4.847235 4.164131 2.817038 5.184244 2.882392 5.232014 4.246861 1.106449 5.893642 6.905424 3.914877 5.312780 8.534886 8.472549 7.746053 6.538025 7.895254 7.889642 5.028279 5.630367 6.660491 4.748988 5.920055 6.198273 2.337157 6.262184 4.751751 0.000000 2.056191 6.052171 5.416770 4.662229 7.089570 7.005281 5.244717 4.631164 4.446772 3.342779 5.723476 3.957729 6.115851 5.364557 1.100077 5.009394 6.379165 3.747179 5.439803 7.800848 7.719211 6.729467 6.582667 7.670807 7.695579 4.706852 4.711016 6.085590 4.156544 5.707645 6.610433 3.663601 7.201070 6.041842 1.804557 0.000000 2.133160 7.168294 6.246716 5.223179 8.283658 7.988265 6.618296 4.715323 4.045052 2.750173 5.053934 2.853704 5.124712 4.183618 1.105644 5.931248 7.048594 4.497851 5.880045 8.837975 9.031135 7.979252 7.459924 8.790375 8.526362 6.000379 6.190977 7.552538 4.318105 5.700442 6.047100 2.393265 6.147548 4.711596 1.808916 1.802819 0.000000 C13H22NO(1+) 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 0 186.14519999999993 AuxInfo=1/0/N:5,6,7,15,13,14,4,11,8,12,3,9,10,2,1/E:(1,2,3)/CRV:5.3,6.3,8.3,10.3,12.3,13.3,14.4/rA:37ON4CCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s2;s4;s8;s1s9;s9;s10;s11;s12s13;s1;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0654249 0.2668110 0.2326908 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= 8225 LenP2D= 26681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.22D-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= 192 192 192 192 192 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.183144225589 -637.251187242667 -0.068043017077 -637.428438775316 -0.177251532649 -637.440444289345 -0.012005514029 -637.446545326134 -0.006101036789 -637.447992652159 -0.001447326025 -637.448015338084 -0.000022685925 -637.448020247498 -0.000004909414 -637.448019157532 0.000001089966 -637.448019583290 -0.000000425758 -637.448019528563 0.000000054726 -637.448019778210 -0.000000249646 -637.448019787030 -0.000000008820 -637.448019787235 -0.000000000205 -637.448019787274 -0.000000000039 -637.448019787274 0.000000000000 -637.448019787 16 6.340781059135e+02 -3.480749642967e+03 1.201803806484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739986. IVT= 134576 IEndB= 134576 NGot= 4160749568 MDV= 3981716923 LenX= 3981716923 LenY= 3981678846 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= 4160749000 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= 2.36D+02 7.75D+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= 6.38D+01 1.55D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 2.69D-01 5.24D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.78D-05 4.38D-04. 51 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 3.09D-09 5.92D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 2.95D-13 4.40D-08. 2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 2.42D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.939 -8.093 155.341 15.822 1.989 104.314 276.517 -15.597 286.169 41.541 5.116 174.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1556.300S Tue May 2 08:00:55 2017 -18.88475 -14.28477 -10.10170 -10.10018 -10.09937 -10.09896 -10.05072 -10.03707 -10.03288 -10.01443 -10.00401 -9.99129 -9.98987 -9.98862 -9.98228 -1.08368 -1.05582 -0.87408 -0.85648 -0.83561 -0.83475 -0.80249 -0.76656 -0.75795 -0.72347 -0.70928 -0.67402 -0.63391 -0.62707 -0.62555 -0.61122 -0.60884 -0.56845 -0.56182 -0.54772 -0.53420 -0.52154 -0.51573 -0.51403 -0.51357 -0.51333 -0.50889 -0.50091 -0.49068 -0.48424 -0.47123 -0.46062 -0.45293 -0.44223 -0.42490 -0.41162 -0.40497 -0.39399 -0.36906 -0.36156 -0.30883 -0.28083 -0.13723 -0.12249 -0.11212 -0.08582 -0.08266 -0.08161 -0.07839 -0.05353 -0.04368 -0.03483 -0.02755 -0.01998 -0.00796 -0.00771 -0.00250 0.00483 0.00747 0.01450 0.02067 0.02829 0.03513 0.04587 0.05177 0.06171 0.06727 0.07017 0.07296 0.07637 0.08154 0.08469 0.08765 0.09484 0.09731 0.10913 0.11315 0.12812 0.13290 0.13986 0.14545 0.15630 0.15749 0.16149 0.17538 0.17776 0.18103 0.18232 0.19678 0.20826 0.21038 0.21050 0.21580 0.23382 0.23982 0.25378 0.27010 0.27137 0.27869 0.28775 0.29714 0.29926 0.30864 0.31161 0.33361 0.33681 0.34256 0.35025 0.36432 0.37126 0.40467 0.40668 0.42268 0.44151 0.46349 0.48149 0.51661 0.52597 0.54560 0.55179 0.57791 0.60422 0.61782 0.65834 0.66344 0.68852 0.69969 0.74529 0.76435 0.76616 0.77224 0.77959 0.82434 0.83868 0.85082 0.87687 0.88053 0.88577 0.90062 0.91091 0.92022 0.93308 0.95948 0.96796 0.97176 0.97793 0.99349 1.00413 1.01888 1.02776 1.04899 1.06050 1.08963 1.10003 1.11305 1.12462 1.16306 1.19526 1.23887 1.26421 1.35041 1.38735 1.41796 1.69718 22.23570 22.33211 22.40872 22.41216 22.41600 22.42902 22.45314 22.49749 22.52252 22.56582 22.58453 22.60616 22.69910 31.29134 41.46974 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 N 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 -0.311147 -0.109690 -0.342860 -0.432121 -0.544328 -0.556701 -0.554491 -0.527652 0.384590 0.183902 -0.408151 -0.362185 -0.243958 -0.227300 -0.536913 0.268280 0.264273 0.274194 0.240105 0.268580 0.263852 0.268759 0.278708 0.259854 0.268772 0.277778 0.269300 0.258673 0.230393 0.217437 0.238457 0.248670 0.242330 0.241758 0.228226 0.238556 0.242049 1.00000 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 N C C C C C C C C C C C C C -0.311147 -0.109690 0.189693 0.082177 0.256863 0.250633 0.251260 -0.079821 0.384590 0.183902 -0.169694 -0.113516 -0.001627 0.014458 0.171918 1.00000 -4.92133880e+00 3.83041541e-01 4.24523651e-01 1.79939331e+02 -8.09325365e+00 1.55340806e+02 1.58215844e+01 1.98934309e+00 1.04314463e+02 -17.9414 -4.1113 0.0002 0.0006 0.0007 5.4399 12.6664 31.1029 53.4695 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 5.8264 30.6573 53.3051 75.4803 101.2923 115.7918 149.2726 170.6912 184.8705 225.9716 230.9044 248.2343 252.7457 269.4091 302.7955 319.5349 339.9232 377.5267 428.2035 436.0901 455.0101 476.9360 506.3902 530.4585 556.6368 598.5312 714.5843 735.5327 743.0467 762.8065 766.5033 823.9262 848.8406 862.0041 870.6804 931.9953 937.8128 943.4347 982.2796 986.1832 1015.4313 1036.5552 1042.7847 1053.5159 1059.3170 1091.3290 1113.9341 1114.6157 1128.8049 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