Gaussian 09 GINC-KIMIK2029 CBGUSER 000130233 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,9,10,6,8,14,12,4,16,15,19,13,7,18,11,5,17,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s5;s11;s12s13;s11;s13;s1s15;s16s17;s2s18;s19;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s16;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4744.inp" -scrdir="/scratch/" chk=000130233.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 000130233 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 17 37 19 4 5 9 10 6 21 22 7 12 8 23 24 8 11 25 26 27 28 29 30 31 32 13 15 14 33 14 16 34 17 35 18 36 18 19 20 38 39 40 1.3629 0.9725 1.2463 1.5473 1.5361 1.5447 1.5472 1.5165 1.0973 1.099 1.4177 1.4046 1.5215 1.0958 1.0961 1.518 1.4345 1.096 1.0974 1.0965 1.0959 1.0954 1.0951 1.0964 1.0965 1.4165 1.4167 1.3922 1.087 1.3955 1.4055 1.0884 1.3972 1.088 1.3917 1.0874 1.3866 1.4562 1.5238 1.0931 1.093 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 9 3 3 3 6 6 21 3 3 7 4 4 4 8 8 23 5 5 8 6 6 6 7 7 25 3 3 3 27 27 28 3 3 3 30 30 31 7 7 13 5 5 14 11 11 14 12 12 13 11 11 17 13 13 18 1 1 15 16 16 17 2 2 18 19 19 19 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 20 20 20 37 5 9 10 9 10 10 6 21 22 21 22 22 7 12 12 8 23 24 23 24 24 8 11 11 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 15 15 14 33 33 14 16 16 13 34 34 17 35 35 18 36 36 15 18 18 17 19 19 18 20 20 38 39 40 39 40 40 109.2267 111.7246 109.8076 106.4155 108.796 111.6954 108.3285 111.9082 110.3974 110.1014 109.5375 108.4594 106.2598 122.346 119.3138 118.3163 109.85 110.6676 110.0523 110.2558 109.4217 106.5363 120.3964 120.4005 119.1727 114.641 106.7596 109.1945 110.0867 107.958 108.025 111.5581 111.1295 111.9893 107.2097 106.8581 107.8466 112.5217 111.1708 110.9255 107.5248 106.7013 107.7524 119.1209 124.0285 116.8503 121.5471 120.8147 117.6371 119.71 120.5568 119.7331 120.8145 118.4017 120.7823 122.08 120.0941 117.8245 120.9687 117.9095 121.1218 119.1028 120.9484 119.9488 119.5916 119.3189 121.089 121.3776 118.4069 120.2155 110.3358 110.3531 108.9887 111.3875 107.847 107.8319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 37 37 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 7 7 4 4 4 23 23 23 24 24 24 5 5 5 11 11 11 5 5 8 8 7 7 15 15 7 7 13 13 5 5 33 33 11 11 16 16 11 11 14 14 11 11 35 35 13 13 36 36 1 1 15 15 16 16 17 17 2 2 2 18 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 15 18 6 21 22 6 21 22 6 21 22 7 12 7 12 7 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 23 24 8 23 24 8 23 24 8 11 8 11 14 33 14 33 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 13 15 13 15 14 16 14 16 17 35 17 35 13 34 13 34 12 34 12 34 18 36 18 36 1 18 1 18 17 19 17 19 16 19 16 19 2 20 2 20 38 39 40 38 39 40 -0.0102 -179.9111 -45.7196 -168.0033 74.9841 75.0878 -47.1959 -164.2085 -167.876 69.8404 -47.1723 14.5642 -167.2473 -106.8305 71.358 133.6372 -48.1743 173.207 53.6205 -67.0694 -64.2339 176.1796 55.4897 57.3747 -62.2119 177.0982 -171.6428 67.6825 -52.195 66.1824 -54.4923 -174.3698 -53.6255 -174.3002 65.8223 62.8104 -59.1666 -176.6517 -174.416 63.6069 -53.8782 -58.8426 179.1804 61.6953 -0.1852 -178.164 -178.391 3.6302 179.6603 -0.7317 -2.0781 177.5299 -47.2024 -169.3937 74.0537 75.0196 -47.1717 -163.7244 -168.1209 69.6878 -46.8648 16.728 137.0947 -105.2037 -165.2686 -44.9019 72.7997 -2.9256 176.849 179.071 -1.1543 0.5931 -179.4851 -179.1976 0.7243 179.6143 -0.8274 -0.6063 178.9519 -0.2247 -179.7738 -179.8447 0.6062 0.9743 -179.4873 -178.9482 0.5902 -0.3919 179.738 179.5299 -0.3402 -179.7643 0.1377 0.6679 -179.4301 -0.1024 179.6638 179.7636 -0.4702 -179.8709 0.3671 0.2289 -179.5331 179.9768 0.0003 -0.2606 179.7629 -118.0576 118.4175 0.184 61.9196 -61.6053 -179.8388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11390 LenP2D= 36805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.95D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00239 0.00325 0.00451 0.00717 0.00945 0.01144 0.01312 0.01398 0.01814 0.01876 0.01929 0.01971 0.02007 0.02067 0.02078 0.02104 0.02120 0.02169 0.02182 0.02182 0.02194 0.02972 0.03091 0.03577 0.04320 0.04640 0.04896 0.05138 0.05245 0.05297 0.05363 0.05486 0.05574 0.05919 0.06775 0.06948 0.07400 0.07793 0.07997 0.08297 0.09436 0.09818 0.11602 0.12214 0.14930 0.15710 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16023 0.16032 0.16084 0.16133 0.16337 0.16637 0.18761 0.22546 0.22803 0.23032 0.23168 0.24399 0.24676 0.24922 0.25000 0.25023 0.25967 0.27384 0.27737 0.28099 0.28276 0.29247 0.29781 0.30010 0.30298 0.33802 0.33906 0.33981 0.34053 0.34076 0.34078 0.34118 0.34136 0.34142 0.34164 0.34235 0.34262 0.34350 0.34383 0.34493 0.34785 0.35010 0.35071 0.35184 0.37499 0.38120 0.38580 0.38773 0.40472 0.41377 0.42752 0.44113 0.45261 0.45579 0.45849 0.47599 0.51542 0.51833 0.53275 0.84899 RFO step: Lambda=-3.66817899D-07. 1 2 0.00126650 0.00000095 0.00000088 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.64065 1.87562 2.38810 2.94110 2.92294 2.94716 2.94359 2.90501 2.09253 2.09686 2.66613 2.72158 2.91189 2.09225 2.09046 2.88370 2.73855 2.09272 2.09998 2.08810 2.09072 2.08723 2.08694 2.08843 2.09095 2.73305 2.70255 2.62423 2.06921 2.70674 2.69191 2.07194 2.65013 2.07263 2.65911 2.06850 2.73830 2.83989 2.90184 2.08963 2.08958 2.07952 1.91665 1.93721 1.91787 1.87709 1.90485 1.93031 1.89600 1.96306 1.89682 1.90316 1.93478 1.89820 1.86506 2.14720 2.05414 2.08180 1.91932 1.92110 1.92911 1.91518 1.91480 1.86360 2.12417 2.08654 2.07247 1.97397 1.90481 1.90838 1.91296 1.90839 1.85130 1.94027 1.92207 1.94764 1.88492 1.87612 1.89069 1.96337 1.93899 1.91122 1.88600 1.87387 1.88777 2.09533 2.14269 2.04515 2.12853 2.07511 2.07954 2.07647 2.08478 2.12194 2.09655 2.10539 2.08122 2.13528 2.08549 2.06235 2.15573 2.04834 2.07911 2.10582 2.06569 2.11168 2.03369 2.09683 2.15266 2.14747 2.07905 2.05666 1.94847 1.94899 1.88297 1.88200 1.90016 1.90037 0.00160 3.14158 -0.76507 -2.91410 1.34204 1.34354 -0.80549 -2.83254 -2.87873 1.25543 -0.77162 0.20038 -2.95136 -1.91590 1.21554 2.28241 -0.86934 -3.10957 1.08521 -1.01524 -0.98156 -3.06997 1.11277 1.12444 -0.96397 -3.06441 -2.98962 1.17665 -0.90747 1.17559 -0.94133 -3.02545 -0.91462 -3.03153 1.16753 1.09937 -1.01267 -3.06707 -3.05619 1.11495 -0.93944 -1.01059 -3.12263 1.10616 0.04248 -3.09891 -3.08880 0.05299 3.12241 -0.01629 -0.02894 3.11554 -0.82230 -2.95657 1.30869 1.29329 -0.84098 -2.85890 -2.94760 1.20132 -0.81661 0.27551 2.40522 -1.85548 -2.86629 -0.73658 1.28591 -0.04093 3.09358 3.10086 -0.04782 0.00361 -3.13811 -3.13129 0.01017 -3.14054 -0.01137 -0.00584 3.12333 -0.00885 3.14081 3.12985 -0.00368 0.02107 -3.12847 -3.12039 0.01325 -0.00631 3.13721 3.13515 -0.00451 3.13712 -0.00281 0.00780 -3.13213 -0.00231 3.14116 3.13732 -0.00239 -3.13309 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-0.00004 0.00007 0.00027 0.00003 0.00008 0.00010 0.00012 0.00010 0.00005 0.00012 0.00018 -0.00007 0.00001 0.00008 0.00014 0.00013 0.00006 0.00005 0.00007 0.00008 0.00023 -0.00002 0.00022 -0.00002 -0.00003 0.00019 0.00005 0.00036 0.00006 0.00014 0.00000 -0.00021 0.00013 0.00023 0.00004 0.00004 0.00019 -0.00015 0.00027 0.00011 -0.00027 0.00007 -0.00022 0.00003 0.00002 0.00002 0.00011 0.00032 -0.00037 -0.00011 -0.00003 0.00015 -0.00012 -0.00024 -0.00002 0.00033 0.00001 -0.00005 -0.00003 -0.00008 0.00003 0.00005 -0.00013 0.00006 -0.00010 0.00002 0.00008 0.00010 0.00024 0.00013 0.00007 -0.00017 -0.00020 -0.00008 0.00000 -0.00025 0.00014 0.00002 0.00008 0.00001 0.00006 -0.00007 0.00001 0.00014 0.00027 -0.00041 0.00000 -0.00002 0.00002 -0.00013 -0.00017 0.00030 0.00003 -0.00001 -0.00002 -0.00012 0.00018 -0.00006 0.00005 0.00006 -0.00011 0.00022 -0.00015 -0.00006 -0.00011 0.00016 -0.00005 0.00008 0.00006 -0.00039 0.00028 0.00004 -0.00007 -0.00006 -0.00021 0.00113 0.00070 0.00076 0.00146 0.00103 0.00109 0.00140 0.00097 0.00103 -0.00146 -0.00103 -0.00182 -0.00139 -0.00177 -0.00134 -0.00198 -0.00200 -0.00203 -0.00153 -0.00156 -0.00158 -0.00174 -0.00176 -0.00179 -0.00190 -0.00175 -0.00170 -0.00192 -0.00177 -0.00172 -0.00190 -0.00175 -0.00170 0.00007 0.00023 0.00007 0.00034 0.00050 0.00034 0.00017 0.00033 0.00017 0.00048 0.00049 0.00004 0.00005 -0.00036 -0.00069 0.00006 -0.00027 -0.00118 -0.00114 -0.00123 -0.00135 -0.00131 -0.00140 -0.00140 -0.00137 -0.00146 0.00094 0.00093 0.00110 0.00093 0.00092 0.00109 0.00008 0.00006 0.00009 0.00008 -0.00032 -0.00013 -0.00031 -0.00011 0.00007 -0.00001 0.00006 -0.00003 -0.00030 -0.00011 0.00003 0.00022 0.00043 0.00024 0.00023 0.00004 0.00016 0.00011 0.00036 0.00031 -0.00019 -0.00004 -0.00011 0.00004 -0.00013 -0.00018 -0.00009 -0.00013 0.00022 0.00027 0.00007 0.00012 0.00143 0.00097 0.00138 0.00093 -0.00079 -0.00124 -0.00094 -0.00035 -0.00081 -0.00051 2.64047 1.87553 2.38832 2.94130 2.92308 2.94712 2.94366 2.90529 2.09257 2.09694 2.66623 2.72170 2.91199 2.09229 2.09058 2.88388 2.73848 2.09273 2.10006 2.08823 2.09085 2.08729 2.08699 2.08850 2.09103 2.73328 2.70253 2.62446 2.06919 2.70671 2.69210 2.07198 2.65049 2.07269 2.65925 2.06850 2.73809 2.84002 2.90207 2.08966 2.08963 2.07970 1.91650 1.93748 1.91798 1.87682 1.90492 1.93009 1.89603 1.96308 1.89683 1.90328 1.93509 1.89784 1.86495 2.14718 2.05429 2.08168 1.91908 1.92109 1.92944 1.91519 1.91475 1.86357 2.12409 2.08657 2.07253 1.97384 1.90487 1.90828 1.91297 1.90847 1.85140 1.94050 1.92220 1.94771 1.88475 1.87592 1.89061 1.96337 1.93874 1.91136 1.88602 1.87396 1.88779 2.09539 2.14261 2.04516 2.12867 2.07538 2.07913 2.07647 2.08475 2.12196 2.09642 2.10521 2.08152 2.13532 2.08548 2.06233 2.15561 2.04852 2.07905 2.10587 2.06575 2.11157 2.03391 2.09667 2.15260 2.14736 2.07921 2.05661 1.94855 1.94905 1.88257 1.88228 1.90020 1.90030 0.00154 3.14137 -0.76395 -2.91341 1.34279 1.34500 -0.80446 -2.83145 -2.87732 1.25640 -0.77059 0.19892 -2.95240 -1.91772 1.21415 2.28064 -0.87067 -3.11155 1.08321 -1.01727 -0.98310 -3.07153 1.11118 1.12270 -0.96573 -3.06620 -2.99152 1.17490 -0.90916 1.17366 -0.94310 -3.02717 -0.91652 -3.03328 1.16584 1.09944 -1.01244 -3.06700 -3.05585 1.11545 -0.93910 -1.01042 -3.12230 1.10633 0.04296 -3.09841 -3.08876 0.05305 3.12206 -0.01698 -0.02888 3.11527 -0.82348 -2.95771 1.30746 1.29195 -0.84229 -2.86030 -2.94900 1.19995 -0.81807 0.27644 2.40615 -1.85438 -2.86536 -0.73566 1.28699 -0.04085 3.09364 3.10095 -0.04774 0.00329 -3.13824 -3.13160 0.01006 -3.14047 -0.01139 -0.00578 3.12330 -0.00915 3.14069 3.12988 -0.00346 0.02150 -3.12823 -3.12016 0.01329 -0.00615 3.13732 3.13551 -0.00420 3.13693 -0.00285 0.00769 -3.13209 -0.00244 3.14099 3.13723 -0.00252 -3.13287 0.00682 0.00695 -3.13655 -3.13832 0.00334 0.00524 -3.13628 -2.08642 2.08789 0.00052 1.05510 -1.05377 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000030 0.006298 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.245286e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 20 17 37 19 4 5 9 10 6 21 22 7 12 8 23 24 8 11 25 26 27 28 29 30 31 32 13 15 14 33 14 16 34 17 35 18 36 18 19 20 38 39 40 1.3974 0.9925 1.2637 1.5564 1.5468 1.5596 1.5577 1.5373 1.1073 1.1096 1.4109 1.4402 1.5409 1.1072 1.1062 1.526 1.4492 1.1074 1.1113 1.105 1.1064 1.1045 1.1044 1.1051 1.1065 1.4463 1.4301 1.3887 1.095 1.4323 1.4245 1.0964 1.4024 1.0968 1.4071 1.0946 1.449 1.5028 1.5356 1.1058 1.1058 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 4 5 5 9 3 3 3 6 6 21 3 3 7 4 4 4 8 8 23 5 5 8 6 6 6 7 7 25 3 3 3 27 27 28 3 3 3 30 30 31 7 7 13 5 5 14 11 11 14 12 12 13 11 11 17 13 13 18 1 1 15 16 16 17 2 2 18 19 19 19 38 38 39 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 20 20 20 37 5 9 10 9 10 10 6 21 22 21 22 22 7 12 12 8 23 24 23 24 24 8 11 11 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 15 15 14 33 33 14 16 16 13 34 34 17 35 35 18 36 36 15 18 18 17 19 19 18 20 20 38 39 40 39 40 40 109.8158 110.9942 109.8857 107.5492 109.1397 110.5986 108.6328 112.4749 108.6795 109.0432 110.8545 108.7591 106.8602 123.0256 117.6937 119.2782 109.9689 110.0712 110.5299 109.7318 109.7097 106.7765 121.7061 119.5498 118.7441 113.1002 109.1376 109.3423 109.6043 109.3425 106.0718 111.1692 110.1267 111.5915 107.9977 107.4939 108.3287 112.4926 111.0959 109.5047 108.0597 107.3649 108.1614 120.0533 122.7669 117.1786 121.9558 118.8952 119.1488 118.9728 119.4489 121.5783 120.1232 120.6298 119.2454 122.3428 119.4895 118.164 123.5143 117.3613 119.1243 120.6545 118.3551 120.9903 116.522 120.1394 123.3384 123.0409 119.121 117.838 111.6393 111.6687 107.8862 107.8308 108.8711 108.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 37 37 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 7 7 4 4 4 23 23 23 24 24 24 5 5 5 11 11 11 5 5 8 8 7 7 15 15 7 7 13 13 5 5 33 33 11 11 16 16 11 11 14 14 11 11 35 35 13 13 36 36 1 1 15 15 16 16 17 17 2 2 2 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 15 18 6 21 22 6 21 22 6 21 22 7 12 7 12 7 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 23 24 8 23 24 8 23 24 8 11 8 11 14 33 14 33 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 13 15 13 15 14 16 14 16 17 35 17 35 13 34 13 34 12 34 12 34 18 36 18 36 1 18 1 18 17 19 17 19 16 19 16 19 2 20 2 20 38 39 40 38 39 0.0919 179.9992 -43.8355 -166.9657 76.893 76.979 -46.1512 -162.2925 -164.939 71.9308 -44.2105 11.481 -169.1007 -109.7728 69.6455 130.7724 -49.8093 -178.1651 62.1778 -58.1689 -56.2395 -175.8965 63.7568 64.4259 -55.2312 -175.5779 -171.2926 67.4172 -51.994 67.3561 -53.9342 -173.3453 -52.4039 -173.6941 66.8947 62.9891 -58.0219 -175.7302 -175.1068 63.8822 -53.8261 -57.9025 -178.9134 63.3783 2.4341 -177.5542 -176.9754 3.0363 178.901 -0.9335 -1.6581 178.5074 -47.1144 -169.3989 74.9825 74.1001 -48.1844 -163.8029 -168.885 68.8305 -46.7881 15.7854 137.8089 -106.3114 -164.2262 -42.2027 73.677 -2.3452 177.249 177.6662 -2.7397 0.2067 -179.8007 -179.4097 0.5829 -179.9397 -0.6517 -0.3345 178.9535 -0.507 179.9549 179.327 -0.211 1.2073 -179.2483 -178.7851 0.7593 -0.3616 179.749 179.6308 -0.2586 179.7439 -0.161 0.4469 -179.4579 -0.1324 179.9754 179.7552 -0.137 -179.5128 0.3756 0.3942 -179.7174 -179.8944 0.1357 0.2211 -179.7488 -119.4979 119.6984 0.0839 60.4731 -60.3305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 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10.031076 6.905588 4.540462 6.281102 2.301278 5.894012 0.000000 4.955187 3.153847 8.558460 9.440111 7.039369 9.076951 6.630767 7.807133 9.002732 9.169017 5.294370 6.256324 4.235942 4.887185 5.268480 2.907476 4.294006 2.910235 2.198787 1.105760 10.458072 9.592103 9.090034 9.945746 7.654570 8.136780 8.585521 10.093993 8.895736 8.938964 9.019758 10.264028 6.913983 4.535442 6.284215 2.296896 5.900668 1.787254 0.000000 4.983798 2.489207 9.845557 10.584561 8.303384 10.167174 7.730322 8.771623 10.460372 10.409406 6.309793 7.634385 5.433949 6.266576 5.970840 4.010593 4.739965 3.504045 2.146381 1.100433 11.650317 10.598911 10.300647 10.938633 8.575231 8.915754 10.131186 11.550153 10.362525 10.261638 10.112326 11.508082 8.354664 5.986980 6.882344 3.590069 5.975954 1.794674 1.794794 0.000000 0.8243869 0.1756226 0.1503687 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= 231 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11347 LenP2D= 36551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.808206167475 -846.958907741603 -0.150701574128 -847.097322048204 -0.138414306600 -844.218895979385 2.878426068818 -846.964894497930 -2.745998518545 -847.215353488407 -0.250458990477 -847.235184451327 -0.019830962920 -847.238791986970 -0.003607535642 -847.239232004032 -0.000440017063 -847.239261996309 -0.000029992276 -847.239263398717 -0.000001402408 -847.239351927114 -0.000088528397 -847.239352151003 -0.000000223889 -847.239352097383 0.000000053620 -847.239352309433 -0.000000212051 -847.239352323064 -0.000000013631 -847.239352323730 -0.000000000667 -847.239352323899 -0.000000000168 -847.239352323914 -0.000000000015 -847.239352323909 0.000000000005 -847.239352324 20 8.440859462429e+02 -4.999312717224e+03 1.794537607562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05833645e+00 -2.54933565e-01 9.59121872e-03 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 8 8 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 1 1 1 1 0.024015723 0.005604688 -0.000518845 0.024883850 0.019321396 -0.000625012 -0.007428257 0.000338191 -0.003909146 -0.000296070 0.000122994 0.001937013 -0.000819355 0.023407363 -0.000344656 -0.001328673 0.002127031 -0.000836546 -0.013748265 0.000704554 -0.001400280 0.004831154 -0.001361463 0.003758233 0.000414757 -0.001127763 0.004303444 0.003697125 -0.003555769 -0.001248792 -0.007434388 0.012127153 0.000339317 0.011845917 -0.019478369 0.001016134 0.010568964 -0.009740318 -0.000059443 -0.024775907 -0.019524451 0.000682302 -0.003312619 0.004071800 0.000195066 -0.000517734 0.002112500 -0.000297452 -0.034926247 0.024829884 -0.000833647 0.013755023 -0.036737095 0.001757777 0.014169002 -0.014319338 0.000313084 0.001640486 0.002602809 0.000016403 -0.006781693 -0.003413334 0.001153442 0.001711030 -0.000813662 -0.006841585 -0.000858322 -0.001578717 0.006870086 -0.001696622 0.006763819 -0.000810671 0.008238551 0.004616460 0.001459694 0.002290616 0.005984402 -0.006446851 0.002066018 -0.005750876 0.000519752 -0.006883856 0.001317775 -0.001215003 0.002493908 0.003921711 0.004107192 0.001285222 -0.006397585 0.001723963 0.002494855 0.001284105 -0.005323582 -0.005808275 0.002893897 0.001045922 -0.005386092 -0.003155046 -0.000764421 0.004474394 -0.004040011 0.000390474 -0.003491096 0.005775543 -0.000047032 0.003170139 -0.002844915 0.000091606 -0.007424630 0.016810608 -0.000564288 -0.004396589 -0.007959717 -0.003319378 -0.004463270 -0.007696552 0.003842408 0.003731224 0.002756297 -0.000116680 0.036737095 0.008936703 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.254793969788 -847.254844699708 -0.000050729920 -847.254843559488 0.000001140221 -847.254845128281 -0.000001568794 -847.254845246757 -0.000000118475 -847.254845277309 -0.000000030552 -847.254845278857 -0.000000001548 -847.254845278917 -0.000000000060 -847.254845278982 -0.000000000065 -847.254845278949 0.000000000033 -847.254845279 10 8.429169512687e+02 -4.959461487505e+03 1.775305894226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.794604 -18.738651 -9.981819 -9.979586 -9.925232 -9.923945 -9.923149 -9.920534 -9.918866 -9.917516 -9.917047 -9.910765 -9.909403 -9.904895 -9.904485 -9.898133 -9.894783 -9.891494 -9.887622 -9.887568 -0.977118 -0.933981 -0.806049 -0.774465 -0.738239 -0.725629 -0.698781 -0.682844 -0.662483 -0.648879 -0.620160 -0.615302 -0.588955 -0.570958 -0.557590 -0.521257 -0.517196 -0.500102 -0.481068 -0.449560 -0.439571 -0.426849 -0.418662 -0.407178 -0.400956 -0.394393 -0.391867 -0.385715 -0.383800 -0.376888 -0.366247 -0.358312 -0.355489 -0.349306 -0.343849 -0.337524 -0.331424 -0.325347 -0.323573 -0.314742 -0.310478 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0.729116 0.756394 0.777923 0.784478 0.810649 0.819137 0.839771 0.844052 0.861994 0.883454 0.906771 0.915455 0.920235 0.938709 0.950974 0.961629 0.985417 0.998363 1.006665 1.034028 1.046966 1.069026 1.074661 1.075891 1.088551 1.091725 1.104958 1.115698 1.127023 1.131590 1.155217 1.158250 1.159024 1.185009 1.202073 1.203116 1.232523 1.249641 1.271072 1.282647 1.289042 1.309682 1.331111 1.385601 1.420184 1.429095 1.476928 1.485157 1.687439 1.738824 22.293765 22.474020 22.540082 22.553204 22.589774 22.594636 22.619894 22.627174 22.636396 22.656484 22.668902 22.687986 22.710031 22.725970 22.754321 22.779296 22.783334 22.831098 41.520526 41.559315 29.116267 29.116882 15.956843 15.955741 15.952909 15.953369 15.959641 15.952402 15.952218 15.953624 15.954128 15.952439 15.953435 15.953478 15.956549 15.957454 15.957058 15.954596 15.956179 15.956378 2.565219 2.638550 1.474526 1.439331 1.506988 1.470108 1.522301 1.613205 1.617843 1.587879 1.330992 1.417929 1.541245 1.658081 1.352611 1.416078 1.604261 1.568516 1.377818 1.266856 1.379218 1.303662 1.254543 1.343162 1.219771 1.121995 1.062992 1.162820 1.284487 1.042494 1.220296 1.325488 1.309939 1.237431 1.475212 1.320378 1.193290 1.567433 1.381125 1.550620 1.208511 1.617802 1.679739 1.673210 1.201869 1.480404 1.422783 1.401731 1.267032 1.468468 1.468681 2.419967 1.678525 1.662418 1.669307 1.522627 1.480761 1.770647 1.087768 1.197610 1.348435 1.189853 1.125966 1.136827 1.119141 1.255649 1.395490 1.228268 1.427038 1.216490 1.370320 1.148258 1.096978 1.267489 1.269066 1.213006 1.182353 1.351359 1.124799 1.259994 1.209958 1.560603 1.494766 1.519469 1.608014 1.211359 1.421643 1.321687 1.658553 1.433050 1.325562 1.514985 1.191279 1.463139 1.397345 1.371221 1.523708 1.556110 1.676539 1.794206 1.586137 1.606656 1.497429 1.267494 1.949968 1.742474 1.434363 1.470262 1.661136 1.784257 2.015743 1.944762 1.756282 1.809848 1.874580 1.855134 1.627318 2.076957 2.412278 2.427093 1.832205 2.070422 2.265821 2.026071 2.449040 2.201331 2.170842 1.811962 2.143486 1.812263 2.160677 2.355125 2.178869 1.910931 2.403678 1.969055 1.915265 2.596081 2.181848 1.728813 2.461470 1.957066 1.928362 2.108332 2.384126 3.211433 2.722162 2.659715 2.438048 2.359380 2.579383 2.170255 2.608971 2.203894 2.423449 2.497193 2.253964 2.357257 2.519349 2.906029 2.950393 2.784061 2.686705 2.894644 3.010498 3.033342 2.819889 2.882419 3.052995 2.906774 2.947611 2.536823 2.596331 2.834533 2.860865 2.918848 2.706904 2.695731 2.863577 2.664422 2.767829 2.766929 2.689313 2.792414 2.928739 3.022664 2.962797 2.756642 2.953568 2.672432 2.718085 3.008423 3.096201 3.029912 2.913232 2.945781 2.988714 2.889323 5.160808 5.047858 57.411937 57.412370 57.413306 57.410034 57.407052 57.403987 57.403849 57.395498 57.397997 57.399253 57.405041 57.381259 57.401168 57.391668 57.406081 57.394799 57.394757 57.387647 105.845451 105.844724 8.429169512687D+02 PT2757.200S Tue Jul 4 14:25:22 2017 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 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0.03281 0.34217 -0.01995 0.07831 -0.17519 -0.23579 -0.78297 -0.04181 -0.54822 -0.11005 -0.67497 -0.43134 -0.15752 0.65977 0.35622 0.26553 -0.58634 -0.16975 0.29760 -0.37386 -0.00295 0.00411 0.18593 -0.28537 0.28525 0.09002 2.27774 0.71391 0.09369 -0.49035 0.58595 -0.20669 0.13867 -0.26794 -0.73964 -0.01645 -0.13881 0.26278 -0.58205 -0.47201 -0.83670 -0.92474 -0.06837 -0.61657 0.71411 0.11216 0.50284 -0.00993 -0.04492 0.09513 -0.03209 0.05124 -0.00173 -0.01803 0.02038 0.02237 -0.09584 -0.06971 -0.00233 0.00748 -0.00043 -0.00791 -0.00160 0.02083 0.05607 -0.00143 0.06957 -0.05257 0.00497 -0.00438 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85934 0.95597 0.89973 1.16921 0.97429 1.29947 0.37712 0.19099 0.51435 1.13256 0.85911 0.98019 0.86397 1.20387 1.21882 0.93474 0.32241 0.32365 0.34952 1.17437 0.81390 0.72178 0.54326 0.84649 0.86793 0.85337 0.02656 0.01116 -0.03353 1.17430 0.81416 0.72131 0.65136 0.90168 0.85543 0.90026 0.19677 0.06295 0.16410 1.17442 0.81372 0.75036 0.48900 0.90563 0.91537 0.74960 -0.15848 -0.21180 0.22046 1.17427 0.81420 0.71949 0.64568 0.85535 0.90219 0.90620 0.07594 0.18467 0.18641 1.17435 0.81370 0.74505 0.47522 0.90539 0.90444 0.77571 -0.10816 0.00662 0.22544 1.17424 0.81416 0.72000 0.65442 0.88663 0.87821 0.91623 0.11852 0.15574 0.20050 1.17427 0.81423 0.72491 0.70961 0.90740 0.91801 0.87297 0.22410 0.24305 0.15334 1.17427 0.81424 0.72492 0.71509 0.90913 0.90021 0.88947 0.22333 0.19449 0.19144 1.17435 0.81370 0.75014 0.49429 0.92426 0.91319 0.76745 -0.10008 -0.22596 0.20768 1.17434 0.81396 0.74814 0.55230 0.93441 0.92435 0.76710 0.13961 0.11669 0.25214 1.17430 0.81376 0.75039 0.44781 0.92204 0.91592 0.78810 -0.13561 -0.35675 0.20453 1.17436 0.81393 0.74809 0.58739 0.93247 0.92833 0.75920 0.19161 0.16338 0.25233 1.17425 0.81397 0.73530 0.59292 0.90294 0.92785 0.82418 0.13449 0.24950 0.30117 1.17437 0.81376 0.74895 0.62929 0.92757 0.94520 0.73770 0.14016 0.21947 0.25617 1.17446 0.81378 0.76990 0.36857 0.89222 0.83680 0.79134 0.10672 -0.08621 0.18687 1.17433 0.81386 0.74621 0.49316 0.90767 0.89680 0.80868 -0.09065 -0.23837 0.23764 1.17465 0.81381 0.79006 0.34903 0.88583 0.89240 0.67412 0.08054 0.06704 0.17581 1.17421 0.81423 0.72610 0.71994 0.93802 0.87700 0.91739 0.26584 0.16794 0.20197 0.51488 0.28142 0.51367 0.28433 0.51458 0.27549 0.51462 0.27520 0.51447 0.26754 0.51099 0.26678 0.51237 0.26376 0.51140 0.27316 0.51231 0.26067 0.51359 0.27487 0.51052 0.26361 0.51080 0.27421 0.51798 0.25098 0.51662 0.24180 0.51571 0.25246 0.51785 0.22250 0.48576 0.16340 0.50614 0.25841 0.50619 0.25851 0.50623 0.23076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H H -0.372829 -0.188833 0.174687 -0.442320 0.351734 -0.464397 0.082231 -0.518648 -0.741899 -0.736599 0.280981 -0.423046 0.475510 -0.551074 -0.656578 -0.592645 0.145543 0.250669 0.096702 -0.802647 0.203695 0.201997 0.209931 0.210180 0.217987 0.222226 0.223866 0.215446 0.227021 0.211543 0.225872 0.214988 0.231038 0.241576 0.231830 0.259649 0.350845 0.235453 0.235304 0.263011 0.00000 -2.15796254e+00 -2.70450211e-01 9.32385041e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4850 -0.6874 0.0237 5.5280 -139.5288 -102.2102 -121.8994 -11.7401 0.7502 -1.0054 -18.3160 19.0026 -0.6866 -11.7401 0.7502 -1.0054 -162.9741 29.0587 -2.2124 31.3251 -67.0299 3.6660 15.1111 5.6050 -1.1197 -0.1530 -8399.6345 -1431.9106 -336.3990 -328.7890 33.7579 112.2415 -12.3727 14.8635 5.6607 -1473.3282 -1323.2445 -338.8859 -1.0325 -1.7115 2.1383 0 -847.2548453 3.579E-9 5.205E-5 -13.6174889,14.1279361,-0.5104473,-8.7284912,0.5577427,-0.7474672 C01 [X(C18H20O2)] -2.1579625 -0.2704502 0.0093239 @ -0.000045334 -0.000047957 -0.000001335 0.000117851 0.000166767 0.000037747 0.000000872 0.000024111 0.000042077 -0.000066607 -0.000054748 -0.000025874 -0.000035100 -0.000024436 0.000028625 0.000004857 0.000046301 0.000004359 0.000070295 -0.000027089 -0.000000294 0.000016281 0.000031831 0.000006033 0.000046356 0.000036277 -0.000077833 -0.000009046 -0.000012519 0.000008892 -0.000067155 0.000107668 0.000001296 -0.000084942 0.000041243 -0.000027333 -0.000044452 -0.000091829 -0.000015303 0.000134236 -0.000034561 0.000030805 -0.000152022 -0.000032522 0.000011212 0.000033277 -0.000080898 0.000014936 0.000237919 0.000034547 -0.000010050 -0.000097474 0.000141505 0.000013480 -0.000030116 -0.000111308 -0.000069248 -0.000095852 -0.000104979 0.000008907 -0.000019654 -0.000016570 -0.000019393 0.000011966 0.000025465 -0.000026255 -0.000004031 -0.000010658 0.000012629 0.000007094 0.000053572 0.000012473 0.000010830 0.000008190 -0.000006849 -0.000013419 0.000008900 -0.000038319 -0.000001436 -0.000044860 0.000034372 -0.000050666 -0.000004000 0.000013632 0.000007901 -0.000005781 0.000026154 0.000011418 -0.000017182 0.000003015 0.000020174 0.000023615 -0.000016897 -0.000032382 -0.000000053 -0.000003720 0.000042928 -0.000026711 0.000013017 -0.000023038 -0.000027977 0.000005667 -0.000003821 0.000024983 -0.000003361 0.000022898 0.000002453 -0.000003432 0.000005541 -0.000033636 -0.000003667 -0.000003705 0.000001177 -0.000013298 0.000008862 -0.000002627 0.000027393 0.000068696 0.000034295 0.000005741 248.19139999999987 AuxInfo=1/0/N:20,9,10,6,8,14,12,4,16,15,19,13,7,18,11,5,17,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s5;s11;s12s13;s11;s13;s1s15;s16s17;s2s18;s19;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s16;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000130233 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,9,10,6,8,14,12,4,16,15,19,13,7,18,11,5,17,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s5;s11;s12s13;s11;s13;s1s15;s16s17;s2s18;s19;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s16;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5342.inp" -scrdir="/scratch/" chk=000130233-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 000130233 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 16 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000053 0.157226 0.021058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.772111e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.9837543581 240 560 240 72 72 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,9,10,6,8,14,12,4,16,15,19,13,7,18,11,5,17,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s5;s11;s12s13;s11;s13;s1s15;s16s17;s2s18;s19;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s16;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705025 0.000000 7.557802 9.115564 0.000000 7.587577 9.516767 1.556361 0.000000 6.204750 7.601418 1.546756 2.557277 0.000000 6.690612 8.838815 2.571905 1.537269 2.902422 0.000000 4.960100 6.663519 2.600323 2.897858 1.410857 2.558932 0.000000 5.189084 7.350101 3.056358 2.521014 2.565573 1.540907 1.525986 0.000000 8.392751 9.852472 1.559569 2.550637 2.531115 3.222252 3.569499 3.984710 0.000000 8.530721 9.897947 1.557682 2.512092 2.552280 3.889674 3.738838 4.312113 2.531990 0.000000 3.755514 5.231156 3.917950 4.337699 2.471303 3.883814 1.449180 2.560410 4.782315 4.885387 0.000000 6.479590 7.364114 2.556791 3.881993 1.440198 4.327055 2.460103 3.876946 3.150992 2.998770 2.830683 0.000000 4.240150 4.923006 4.414025 5.229981 2.869839 5.048209 2.508205 3.893161 5.136467 5.122858 1.446268 2.444696 0.000000 5.672453 6.172121 3.855657 5.022482 2.473791 5.203151 2.865850 4.390994 4.430606 4.312123 2.479961 1.388683 1.432347 0.000000 2.432620 4.390405 5.125751 5.230566 3.797580 4.465697 2.527599 2.960758 5.997935 6.146212 1.430125 4.259265 2.454882 3.765589 0.000000 3.702330 3.685363 5.838258 6.611585 4.294058 6.320915 3.804543 5.038860 6.519520 6.493171 2.479250 3.754610 1.424499 2.493542 2.800062 0.000000 1.397372 2.992032 6.379785 6.601948 4.952239 5.862868 3.816527 4.362261 7.203192 7.310202 2.481505 5.111979 2.842817 4.275133 1.402388 2.429152 0.000000 2.444530 2.434415 6.721744 7.244319 5.192234 6.714690 4.362789 5.283321 7.465516 7.497133 2.913785 4.938962 2.494546 3.799997 2.481748 1.407140 1.449044 0.000000 2.938745 1.263726 8.189938 8.744935 6.650819 8.202734 5.864877 6.758180 8.895349 8.906129 4.416157 6.265367 3.857304 5.013045 3.875889 2.522306 2.598408 1.502803 0.000000 4.468775 2.417396 8.755903 9.527139 7.216084 9.156340 6.688854 7.790389 9.372785 9.318412 5.287797 6.534128 4.348821 5.167869 5.081254 2.929812 3.961660 2.602249 1.535587 0.000000 8.638102 10.599248 2.179985 1.107321 3.494910 2.191196 3.962936 3.492117 2.660934 2.829731 5.410790 4.713625 6.264896 5.948175 6.296278 7.662187 7.676010 8.323119 9.824676 10.586484 0.000000 7.534789 9.487111 2.186421 1.109609 2.934644 2.165997 3.134937 2.728064 3.489816 2.603015 4.460827 4.193568 5.372026 5.242396 5.259848 6.699268 6.599971 7.272914 8.750779 9.559676 1.780485 0.000000 6.978527 9.040346 2.806559 2.181109 3.142850 1.107169 2.927804 2.179954 2.892599 4.282742 4.167576 4.440625 5.228207 5.314611 4.788299 6.485174 6.132598 6.918681 8.383992 9.290948 2.558811 3.088947 0.000000 7.098552 9.432923 3.530481 2.186249 3.965636 1.106223 3.498147 2.178964 4.148052 4.687238 4.720644 5.401498 5.987113 6.246842 5.063290 7.195375 6.445925 7.445350 8.907194 9.962169 2.501644 2.531685 1.776680 0.000000 4.668096 6.970542 3.982065 3.471828 3.368837 2.172471 2.165412 1.107418 4.657118 5.338942 2.733154 4.547528 4.125730 4.850702 2.704321 5.080104 4.024048 5.098381 6.507256 7.652662 4.331991 3.777888 2.432065 2.564583 0.000000 5.110589 7.376611 3.630383 2.885495 3.192678 2.177982 2.164918 1.111264 4.800111 4.607075 2.945856 4.449481 4.292505 4.888886 3.087241 5.331089 4.424277 5.442449 6.871659 7.971646 3.845660 2.650984 3.081448 2.428250 1.772755 0.000000 8.604385 9.780910 2.213110 3.522558 2.757424 4.180442 3.958100 4.696904 1.104974 2.821465 4.945913 2.833231 4.986542 4.049303 6.261381 6.301013 7.335211 7.384809 8.740875 9.044845 3.712159 4.353378 3.819039 5.170627 5.326117 5.532381 0.000000 9.399368 10.931859 2.200848 2.810892 3.497467 3.688205 4.521704 4.728533 1.106361 2.729944 5.809631 4.127529 6.204565 5.456948 6.992430 7.598992 8.238683 8.543173 9.982458 10.459582 2.468680 3.714378 3.381361 4.420297 5.433796 5.453945 1.788982 0.000000 8.046572 9.610992 2.218103 2.799695 2.824771 2.915727 3.497851 3.711141 1.104517 3.510848 4.660082 3.582672 5.159899 4.679232 5.730427 6.486974 6.938148 7.304216 8.727224 9.300334 2.940542 3.864113 2.242874 3.810869 4.150267 4.674906 1.781762 1.792359 0.000000 8.913374 10.012868 2.227597 3.498042 2.893478 4.766559 4.244030 5.081120 2.743705 1.104360 5.206146 2.800777 5.143161 4.077829 6.566451 6.451140 7.615106 7.597814 8.936422 9.170094 3.785921 3.683404 5.007452 5.651022 6.047004 5.464473 2.584307 2.982111 3.798479 0.000000 8.204482 9.561213 2.210644 2.823010 2.765842 4.141352 3.723975 4.296944 3.506713 1.105150 4.738670 3.196023 4.991530 4.317320 5.911636 6.289169 7.025337 7.225956 8.604194 9.043687 3.325327 2.470944 4.760669 4.854685 5.379795 4.338047 3.803765 3.782788 4.384534 1.788206 0.000000 9.453736 10.938915 2.191256 2.669567 3.505896 4.178645 4.604554 4.909978 2.818626 1.106482 5.854954 4.063014 6.192765 5.401293 7.056696 7.576517 8.279374 8.546278 9.973090 10.417257 2.544348 2.758670 4.551911 4.800229 5.934352 5.164392 3.261068 2.563965 3.804367 1.781380 1.791078 0.000000 7.555436 8.304794 2.719436 4.227584 2.190245 4.938073 3.444408 4.751465 3.031582 2.739495 3.925647 1.094977 3.434087 2.146788 5.354152 4.636929 6.178433 5.905469 7.158302 7.263292 4.871216 4.576067 4.988430 6.006972 5.482703 5.325633 2.439061 3.850679 3.697040 2.161011 3.121948 3.726554 0.000000 6.283012 6.332240 4.720534 5.999142 3.468508 6.264246 3.962194 5.487141 5.151251 4.969864 3.472469 2.163807 2.188207 1.096422 4.640422 2.726130 4.907527 4.131566 5.097801 4.920161 6.871526 6.212634 6.328846 7.320623 5.921790 5.968783 4.575816 6.132520 5.462864 4.519955 4.983748 6.046103 2.480674 0.000000 2.643029 5.054175 5.273543 5.053290 4.166219 4.078947 2.767004 2.586756 6.172167 6.378094 2.189173 4.922482 3.455890 4.661273 1.096788 3.896466 2.149794 3.462457 4.746143 6.056978 6.068392 5.046270 4.473016 4.464188 2.115784 2.554225 6.610406 7.083035 5.820923 6.953386 6.140571 7.176142 6.003163 5.611138 0.000000 4.598609 3.977483 6.412371 7.354693 4.905680 7.198922 4.664520 6.000924 6.999857 6.914187 3.455745 4.071337 2.158850 2.689121 3.894418 1.094604 3.430337 2.162755 2.716256 2.498478 8.372219 7.456872 7.319487 8.126390 6.099384 6.320014 6.620863 8.067803 7.047416 6.704227 6.731443 8.015945 4.765299 2.458939 4.990941 0.000000 0.992536 3.664133 7.454459 7.285545 6.224015 6.274606 4.881083 4.813694 8.312290 8.492712 3.891114 6.712343 4.674492 6.084190 2.463991 4.397688 1.969293 3.278072 3.923984 5.448721 8.297682 7.214590 6.599632 6.546826 4.200087 4.655595 8.647157 9.265518 7.914292 8.986995 8.170963 9.342687 7.805794 6.816490 2.237135 5.376944 0.000000 4.948083 3.152446 8.541292 9.371288 7.031808 9.168188 6.635988 7.825288 9.252629 8.927509 5.298710 6.250873 4.239109 4.888740 5.269454 2.910819 4.292078 2.910807 2.198435 1.105783 10.430708 9.320035 9.389060 9.999461 7.840702 7.935137 8.894728 10.309651 9.310422 8.731551 8.574718 10.031076 6.905588 4.540462 6.281101 2.301278 5.894012 0.000000 4.955186 3.153847 8.558461 9.440111 7.039368 9.076951 6.630767 7.807133 9.002732 9.169017 5.294370 6.256325 4.235942 4.887185 5.268480 2.907476 4.294005 2.910234 2.198786 1.105761 10.458072 9.592102 9.090034 9.945746 7.654570 8.136780 8.585520 10.093992 8.895736 8.938964 9.019757 10.264028 6.913983 4.535442 6.284214 2.296896 5.900668 1.787255 0.000000 4.983797 2.489207 9.845558 10.584561 8.303384 10.167174 7.730322 8.771623 10.460372 10.409407 6.309794 7.634386 5.433949 6.266576 5.970840 4.010593 4.739965 3.504045 2.146381 1.100433 11.650317 10.598910 10.300648 10.938633 8.575232 8.915754 10.131186 11.550153 10.362525 10.261638 10.112326 11.508083 8.354664 5.986979 6.882344 3.590069 5.975954 1.794675 1.794795 0.000000 C18H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:20,9,10,6,8,14,12,4,16,15,19,13,7,18,11,5,17,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:40OO1CCC3CC3CCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s3;s7;s5;s11;s12s13;s11;s13;s1s15;s16s17;s2s18;s19;s4;s4;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s14;s15;s16;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8243869 0.1756226 0.1503687 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= 12880 NPrTT= 65460 LenC2= 11347 LenP2D= 36551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.842705865981 -846.984340435661 -0.141634569680 -847.097628069917 -0.113287634256 -844.334026665146 2.763601404771 -846.946182960345 -2.612156295199 -847.219936189966 -0.273753229621 -847.248234710561 -0.028298520595 -847.254073831070 -0.005839120509 -847.254672455064 -0.000598623994 -847.254701976454 -0.000029521390 -847.254703922393 -0.000001945938 -847.254843641489 -0.000139719096 -847.254843897184 -0.000000255695 -847.254843811581 0.000000085603 -847.254844078275 -0.000000266695 -847.254844096192 -0.000000017917 -847.254844097140 -0.000000000947 -847.254844097347 -0.000000000207 -847.254844097371 -0.000000000024 -847.254844097362 0.000000000008 -847.254844097 20 8.429169630139e+02 -4.959461460724e+03 1.775305899255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208065. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.87D+02 2.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.77D+02 2.37D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.38D-01 7.69D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.39D-04 1.81D-03. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.33D-08 2.32D-05. 9 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.45D-12 3.54D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.52D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.390 13.285 208.976 -0.048 -2.179 113.457 621.599 81.012 441.775 -1.955 -9.758 186.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3634.900S Tue Jul 4 14:40:38 2017 -18.79460 -18.73865 -9.98182 -9.97959 -9.92523 -9.92394 -9.92315 -9.92053 -9.91887 -9.91752 -9.91705 -9.91076 -9.90940 -9.90489 -9.90449 -9.89813 -9.89478 -9.89149 -9.88762 -9.88757 -0.97712 -0.93398 -0.80605 -0.77446 -0.73824 -0.72563 -0.69878 -0.68284 -0.66248 -0.64888 -0.62016 -0.61530 -0.58895 -0.57096 -0.55759 -0.52126 -0.51720 -0.50010 -0.48107 -0.44956 -0.43957 -0.42685 -0.41866 -0.40718 -0.40096 -0.39439 -0.39187 -0.38571 -0.38380 -0.37689 -0.36625 -0.35831 -0.35549 -0.34931 -0.34385 -0.33752 -0.33142 -0.32535 -0.32357 -0.31474 -0.31048 -0.30651 -0.30498 -0.30403 -0.28549 -0.27437 -0.26552 -0.26412 -0.25049 -0.21201 -0.18956 -0.18311 -0.09259 -0.05796 -0.02022 -0.00743 0.03059 0.05840 0.07369 0.08005 0.08101 0.09428 0.10384 0.10901 0.11679 0.12087 0.12253 0.13000 0.13230 0.13663 0.13850 0.14068 0.14952 0.15342 0.15987 0.16330 0.17184 0.17659 0.17796 0.18559 0.18830 0.19317 0.20089 0.20807 0.21135 0.21971 0.22263 0.23174 0.23293 0.24103 0.24422 0.24817 0.25349 0.26125 0.26597 0.27281 0.28063 0.28785 0.29190 0.29650 0.30124 0.31371 0.31829 0.32640 0.32860 0.33151 0.33497 0.34399 0.34903 0.36014 0.36068 0.36779 0.37404 0.37693 0.38254 0.38958 0.39053 0.39948 0.40731 0.41106 0.41494 0.43393 0.43981 0.44194 0.44800 0.44935 0.46017 0.46986 0.47907 0.48493 0.49486 0.50060 0.50929 0.52402 0.54236 0.54552 0.54704 0.56656 0.56845 0.57975 0.58413 0.59466 0.60424 0.62618 0.64456 0.65787 0.67686 0.68445 0.70289 0.71346 0.72912 0.75639 0.77792 0.78448 0.81065 0.81914 0.83977 0.84405 0.86199 0.88346 0.90677 0.91545 0.92023 0.93871 0.95097 0.96163 0.98542 0.99836 1.00667 1.03403 1.04697 1.06903 1.07466 1.07589 1.08855 1.09173 1.10496 1.11570 1.12703 1.13159 1.15522 1.15825 1.15903 1.18501 1.20207 1.20312 1.23252 1.24964 1.27107 1.28265 1.28904 1.30968 1.33111 1.38560 1.42019 1.42909 1.47693 1.48515 1.68744 1.73883 22.29377 22.47402 22.54008 22.55320 22.58977 22.59464 22.61989 22.62717 22.63640 22.65648 22.66890 22.68799 22.71003 22.72597 22.75432 22.77930 22.78333 22.83110 41.52053 41.55932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H H -0.372830 -0.188837 0.174666 -0.442331 0.351731 -0.464385 0.082256 -0.518659 -0.741870 -0.736589 0.280949 -0.423054 0.475513 -0.551077 -0.656562 -0.592642 0.145546 0.250664 0.096709 -0.802652 0.203699 0.202001 0.209932 0.210179 0.217990 0.222230 0.223859 0.215439 0.227015 0.211541 0.225869 0.214985 0.231036 0.241578 0.231834 0.259650 0.350844 0.235455 0.235305 0.263012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.021986 -0.188837 0.174666 -0.036631 0.351731 -0.044274 0.082256 -0.078439 -0.075557 -0.084194 0.280949 -0.192019 0.475513 -0.309499 -0.424728 -0.332992 0.145546 0.250664 0.096709 -0.068880 0.00000 -2.15646303e+00 -2.82428358e-01 -7.81108395e-04 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