Gaussian 09 GINC-KIMIK2063 CBGUSER 000275146 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6326.inp" -scrdir="/scratch/" chk=000275146.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275146 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 3 33 5 4 5 19 6 9 7 10 12 8 11 14 16 13 20 15 21 17 22 23 24 25 15 26 18 27 28 29 30 31 18 32 34 1.4255 0.9899 1.2111 1.5111 1.5494 1.1162 1.409 1.4039 1.4865 1.4058 1.4946 1.4097 1.4042 1.4069 1.4906 1.3948 1.0933 1.3951 1.0888 1.3937 1.0926 1.099 1.102 1.0984 1.3989 1.0883 1.3939 1.0888 1.0893 1.0969 1.1061 1.1003 1.401 1.0879 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 6 2 2 3 4 4 10 5 5 8 7 7 14 4 4 13 6 6 15 7 7 17 6 6 6 23 23 24 9 9 15 8 8 18 10 10 13 8 8 8 29 29 30 11 11 18 14 14 17 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 33 4 5 19 5 19 19 6 9 9 3 7 7 10 12 12 8 11 11 14 16 16 13 20 20 15 21 21 17 22 22 23 24 25 24 25 25 15 26 26 18 27 27 13 28 28 29 30 31 30 31 31 18 32 32 17 34 34 110.3928 111.355 108.0693 102.1284 110.8494 113.3181 110.7068 121.3896 118.9485 119.6419 119.1415 124.5599 116.2872 119.1595 121.6854 119.1549 120.7648 119.1847 120.0439 118.9884 121.0598 119.9468 120.7329 119.6753 119.5915 120.7219 119.6755 119.6014 120.419 119.8284 119.7481 111.8753 111.0606 112.6752 107.6501 106.7757 106.4839 119.6937 120.0853 120.221 120.5459 119.6156 119.8373 120.0467 119.9552 119.9979 113.132 111.3275 111.4424 106.8788 107.2254 106.4689 119.6967 120.1927 120.1104 120.2986 119.8965 119.8048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 1 1 5 5 19 19 1 1 4 4 19 19 3 3 9 9 3 3 6 6 2 2 3 3 4 4 12 12 4 4 4 10 10 10 5 5 11 11 5 5 8 8 7 7 16 16 7 7 7 14 14 14 4 4 20 20 6 6 21 21 7 7 22 22 9 9 26 26 8 8 27 27 11 11 32 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 4 5 19 6 9 6 9 6 9 2 7 2 7 2 7 10 12 10 12 13 20 13 20 8 11 8 11 15 21 15 21 23 24 25 23 24 25 14 16 14 16 17 22 17 22 18 27 18 27 29 30 31 29 30 31 15 26 15 26 13 28 13 28 18 32 18 32 10 28 10 28 17 34 17 34 14 34 14 34 -67.3104 54.6638 171.4416 -107.044 71.322 132.6063 -49.0277 7.4243 -174.2098 -32.7812 146.0511 89.5037 -91.664 -143.8563 34.976 179.0699 -0.7491 0.7151 -179.1039 -178.9432 1.2656 -0.5482 179.6607 48.6542 -130.4135 -130.1074 50.8249 -0.4665 179.9404 179.3572 -0.236 -61.6911 58.6219 177.9896 118.4898 -121.1971 -1.8294 179.9704 0.7806 -0.9699 179.8403 179.4491 0.2262 0.3745 -178.8484 0.9154 -179.5009 -179.8855 -0.3019 -167.1433 -46.7631 71.9428 13.6745 134.0548 -107.2394 0.1175 -179.9536 179.9088 -0.1623 0.0384 -179.8197 179.6319 -0.2263 0.2915 -179.5083 179.5151 -0.2848 0.1393 179.9974 -179.7895 0.0686 -0.2597 179.592 -179.8424 0.0093 -0.3507 179.7974 179.4492 -0.4026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9050 LenP2D= 29847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.72D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00169 0.00258 0.00538 0.00645 0.01384 0.01463 0.01591 0.01639 0.01792 0.01919 0.01964 0.02016 0.02075 0.02095 0.02107 0.02112 0.02117 0.02129 0.02136 0.02147 0.02160 0.02174 0.02322 0.03567 0.05817 0.06447 0.06688 0.07129 0.07203 0.07248 0.08432 0.13836 0.14630 0.15303 0.15662 0.15787 0.15980 0.15988 0.16000 0.16002 0.16004 0.16037 0.16073 0.16100 0.16137 0.16682 0.17726 0.21517 0.21963 0.22002 0.22516 0.22769 0.23274 0.23570 0.23878 0.24981 0.25459 0.26337 0.28376 0.31077 0.31709 0.32079 0.32520 0.33138 0.33378 0.33609 0.33628 0.33770 0.33898 0.34076 0.34410 0.34595 0.34809 0.34902 0.34954 0.34981 0.35045 0.35168 0.37148 0.39137 0.40872 0.41649 0.42456 0.43702 0.44366 0.45012 0.45651 0.45850 0.45918 0.46710 0.48541 0.49474 0.49737 0.59483 0.79146 RFO step: Lambda=-3.72445024D-09. 1 2 0.00062769 0.00000017 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.77221 1.89219 2.40755 2.90043 2.93573 2.08890 2.69982 2.67682 2.81108 2.67744 2.87189 2.72050 2.69661 2.68059 2.86470 2.66778 2.07184 2.67110 2.07252 2.65589 2.06731 2.09417 2.08707 2.08477 2.66812 2.07019 2.66671 2.07135 2.07088 2.08587 2.08620 2.08651 2.67222 2.06885 2.07079 1.84423 1.93148 1.89710 1.83708 1.97839 1.91655 1.89758 2.07519 2.11583 2.09037 2.02581 2.15052 2.10674 2.06781 2.11790 2.09716 2.12414 2.07509 2.08389 2.05712 2.16034 2.06572 2.11235 2.09036 2.08044 2.12062 2.07569 2.08683 2.12113 2.08750 2.07422 1.95729 1.93350 1.93444 1.87067 1.87297 1.89204 2.08559 2.09637 2.10122 2.13121 2.06787 2.08410 2.08945 2.09408 2.09962 1.92451 1.94722 1.94938 1.90296 1.90341 1.83369 2.08112 2.09865 2.10341 2.09189 2.09265 2.09865 -1.77019 0.41309 2.44345 -1.35302 1.72399 2.79367 -0.41251 0.66760 -2.53858 -0.30836 2.81751 1.84711 -1.31021 -2.29945 0.82642 3.09795 -0.01650 0.01998 -3.09447 -3.09322 0.04040 -0.01676 3.11685 0.09891 -3.05552 -3.02581 0.10296 -0.00876 -3.13937 3.10603 -0.02458 -1.18459 0.90469 3.00576 1.98460 -2.20931 -0.10824 3.12610 -0.01048 -0.00260 -3.13918 -3.13096 0.03888 -0.00190 -3.11524 0.00389 -3.13727 3.14075 -0.00041 3.09798 -1.06788 0.97862 -0.03858 2.07875 -2.15794 0.00170 3.14085 -3.13196 0.00719 -0.00614 -3.13940 3.12440 -0.00886 0.00518 -3.13294 3.11873 -0.01939 0.00972 -3.14023 -3.12942 0.00381 -0.00067 3.13992 3.14049 -0.00210 -0.00389 3.13871 3.13422 -0.00637 0.00002 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 -0.00029 -0.00031 -0.00026 -0.00028 -0.00026 -0.00028 0.00002 0.00006 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00004 0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00012 0.00014 0.00008 0.00010 0.00000 0.00001 -0.00005 -0.00004 0.00016 0.00015 0.00015 0.00021 0.00020 0.00020 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00006 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00001 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00043 0.00047 0.00044 -0.00032 -0.00031 -0.00039 -0.00038 -0.00036 -0.00035 -0.00023 -0.00021 -0.00019 -0.00017 -0.00020 -0.00018 -0.00001 -0.00010 -0.00002 -0.00011 0.00001 0.00002 0.00002 0.00003 0.00026 0.00032 0.00024 0.00030 -0.00001 0.00001 0.00009 0.00010 -0.00018 -0.00013 -0.00013 -0.00028 -0.00022 -0.00023 0.00010 0.00010 0.00004 0.00004 -0.00012 -0.00012 -0.00007 -0.00007 0.00001 0.00002 0.00001 0.00002 -0.00027 -0.00031 -0.00029 -0.00026 -0.00031 -0.00029 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00002 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00006 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00049 0.00048 0.00048 -0.00061 -0.00062 -0.00064 -0.00066 -0.00061 -0.00063 -0.00021 -0.00016 -0.00019 -0.00014 -0.00020 -0.00015 -0.00002 -0.00006 0.00000 -0.00004 0.00001 0.00002 0.00000 0.00001 0.00038 0.00045 0.00033 0.00040 -0.00001 0.00002 0.00004 0.00006 -0.00003 0.00003 0.00002 -0.00007 -0.00002 -0.00003 0.00011 0.00011 0.00004 0.00003 -0.00014 -0.00010 -0.00007 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00022 -0.00027 -0.00025 -0.00022 -0.00027 -0.00025 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00001 0.00004 0.00005 0.00000 0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00006 -0.00001 0.00001 -0.00003 0.00001 -0.00004 2.77227 1.89219 2.40757 2.90043 2.93572 2.08888 2.69982 2.67683 2.81109 2.67744 2.87189 2.72050 2.69663 2.68058 2.86469 2.66777 2.07184 2.67109 2.07252 2.65589 2.06731 2.09418 2.08707 2.08477 2.66813 2.07019 2.66671 2.07135 2.07088 2.08587 2.08620 2.08650 2.67221 2.06885 2.07079 1.84424 1.93148 1.89715 1.83706 1.97835 1.91657 1.89757 2.07524 2.11577 2.09037 2.02583 2.15051 2.10673 2.06779 2.11795 2.09712 2.12415 2.07509 2.08388 2.05713 2.16031 2.06574 2.11235 2.09035 2.08046 2.12063 2.07569 2.08682 2.12113 2.08749 2.07422 1.95726 1.93357 1.93443 1.87070 1.87296 1.89200 2.08559 2.09637 2.10122 2.13120 2.06788 2.08410 2.08945 2.09408 2.09962 1.92453 1.94717 1.94940 1.90294 1.90341 1.83372 2.08112 2.09864 2.10341 2.09189 2.09264 2.09865 -1.76969 0.41357 2.44393 -1.35363 1.72337 2.79302 -0.41317 0.66699 -2.53921 -0.30857 2.81735 1.84691 -1.31035 -2.29966 0.82627 3.09793 -0.01656 0.01998 -3.09451 -3.09321 0.04042 -0.01677 3.11686 0.09929 -3.05506 -3.02548 0.10336 -0.00877 -3.13935 3.10606 -0.02452 -1.18461 0.90472 3.00577 1.98453 -2.20933 -0.10827 3.12622 -0.01037 -0.00256 -3.13914 -3.13111 0.03878 -0.00197 -3.11527 0.00391 -3.13724 3.14077 -0.00038 3.09776 -1.06815 0.97837 -0.03880 2.07848 -2.15819 0.00172 3.14085 -3.13195 0.00717 -0.00612 -3.13936 3.12440 -0.00885 0.00523 -3.13289 3.11874 -0.01938 0.00970 -3.14027 -3.12942 0.00380 -0.00071 3.13992 3.14043 -0.00212 -0.00388 3.13867 3.13423 -0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002073 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.555408e-09 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 1 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 3 33 5 4 5 19 6 9 7 10 12 8 11 14 16 13 20 15 21 17 22 23 24 25 15 26 18 27 28 29 30 31 18 32 34 1.467 1.0013 1.274 1.5348 1.5535 1.1054 1.4287 1.4165 1.4876 1.4168 1.5197 1.4396 1.427 1.4185 1.5159 1.4117 1.0964 1.4135 1.0967 1.4054 1.094 1.1082 1.1044 1.1032 1.4119 1.0955 1.4112 1.0961 1.0959 1.1038 1.104 1.1041 1.4141 1.0948 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 4 4 5 3 3 6 2 2 3 4 4 10 5 5 8 7 7 14 4 4 13 6 6 15 7 7 17 6 6 6 23 23 24 9 9 15 8 8 18 10 10 13 8 8 8 29 29 30 11 11 18 14 14 17 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 33 4 5 19 5 19 19 6 9 9 3 7 7 10 12 12 8 11 11 14 16 16 13 20 20 15 21 21 17 22 22 23 24 25 24 25 25 15 26 26 18 27 27 13 28 28 29 30 31 30 31 31 18 32 32 17 34 34 105.6666 110.6654 108.6958 105.2571 113.3533 109.8103 108.7234 118.8996 121.2281 119.7692 116.0704 123.2158 120.7073 118.4766 121.3466 120.1585 121.704 118.894 119.3979 117.8642 123.7782 118.3569 121.0288 119.769 119.2006 121.5024 118.9283 119.5663 121.532 119.6047 118.844 112.1447 110.7812 110.8352 107.1818 107.3132 108.4057 119.4957 120.1133 120.3908 122.1091 118.4805 119.4104 119.7168 119.9821 120.2994 110.2663 111.5674 111.691 109.0316 109.0574 105.0629 119.2394 120.2437 120.5165 119.8565 119.9 120.2435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 1 1 5 5 19 19 1 1 4 4 19 19 3 3 9 9 3 3 6 6 2 2 3 3 4 4 12 12 4 4 4 10 10 10 5 5 11 11 5 5 8 8 7 7 16 16 7 7 7 14 14 14 4 4 20 20 6 6 21 21 7 7 22 22 9 9 26 26 8 8 27 27 11 11 32 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 16 16 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 4 5 19 6 9 6 9 6 9 2 7 2 7 2 7 10 12 10 12 13 20 13 20 8 11 8 11 15 21 15 21 23 24 25 23 24 25 14 16 14 16 17 22 17 22 18 27 18 27 29 30 31 29 30 31 15 26 15 26 13 28 13 28 18 32 18 32 10 28 10 28 17 34 17 34 14 34 14 -101.4243 23.668 139.9996 -77.5224 98.7771 160.0652 -23.6353 38.2507 -145.4499 -17.6678 161.4315 105.8313 -75.0694 -131.7489 47.3504 177.4996 -0.9453 1.1449 -177.2999 -177.2282 2.3149 -0.9605 178.5826 5.667 -175.0681 -173.366 5.8989 -0.5018 -179.8724 177.9622 -1.4085 -67.8719 51.835 172.2171 113.7092 -126.584 -6.2019 179.1125 -0.6003 -0.1488 -179.8615 -179.3911 2.2276 -0.1089 -178.4903 0.2231 -179.7524 179.9518 -0.0237 177.5009 -61.185 56.0708 -2.2105 119.1035 -123.6407 0.0977 179.9577 -179.448 0.4121 -0.3517 -179.8743 179.0151 -0.5076 0.297 -179.5042 178.6903 -1.1109 0.557 -179.9219 -179.3026 0.2185 -0.0384 179.9042 179.9369 -0.1205 -0.223 179.8346 179.5776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.684830 0.000000 1.425500 2.386441 0.000000 2.425767 3.202144 1.511120 0.000000 2.408911 1.211119 1.549411 2.520077 0.000000 3.433024 4.549249 2.546917 1.409010 3.704250 0.000000 3.692079 2.391470 2.578857 3.379063 1.486523 4.219763 0.000000 4.592992 3.040522 3.733536 4.737423 2.518099 5.583021 1.409701 0.000000 3.093521 3.180143 2.511612 1.403924 2.965169 2.431667 3.966052 5.286283 0.000000 4.615441 5.546081 3.826004 2.427306 4.832962 1.405796 5.321513 6.719890 2.788374 0.000000 4.435205 3.500398 3.073440 3.344906 2.493426 3.782128 1.404182 2.437435 4.003135 4.702339 0.000000 3.816176 5.266849 2.981207 2.535980 4.237068 1.494551 4.483173 5.687587 3.814750 2.501415 3.991607 0.000000 4.368576 4.497160 3.803710 2.432706 4.295971 2.813745 5.124329 6.475487 1.394841 2.420249 4.884432 4.307910 0.000000 5.871059 4.395186 4.885898 5.747140 3.797775 6.381617 2.426696 1.406870 6.347569 7.445229 2.794657 6.330404 7.415479 0.000000 4.995250 5.528177 4.315846 2.805255 5.073326 2.434465 5.704765 7.108528 2.415675 1.395143 5.184714 3.791557 1.398861 7.908425 0.000000 4.619657 2.978319 4.193589 5.417103 2.939171 6.447114 2.525336 1.490582 5.857622 7.646212 3.810063 6.589902 7.155607 2.508945 7.955118 0.000000 5.746688 4.717517 4.404171 4.670076 3.779360 4.894185 2.428119 2.815684 5.325600 5.700280 1.393675 4.878610 6.076062 2.424045 6.241415 4.306205 0.000000 6.354962 5.075429 5.155961 5.720279 4.285037 6.096019 2.798714 2.432155 6.363630 7.011915 2.416546 5.988338 7.245730 1.393859 7.537191 3.792886 1.400990 0.000000 1.986577 3.226951 1.116175 2.205589 2.206697 2.696543 2.712666 3.718580 3.463439 4.096381 3.057084 2.522122 4.634714 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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 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 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 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 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 1.13230 0.85949 0.94318 0.90729 1.32771 1.04975 1.08133 0.50799 0.31575 0.28701 1.13244 0.85920 0.97157 0.85655 1.25373 1.07620 1.07619 0.40725 0.32449 0.21907 1.17434 0.81390 0.73394 0.66996 0.88964 0.75402 0.94920 0.08012 0.04072 0.27241 1.17433 0.81383 0.75321 0.38626 0.84577 0.84099 0.92813 0.02769 0.04591 -0.21449 1.17455 0.81360 0.79108 0.37442 0.88430 0.76453 0.84295 0.11451 0.15662 0.04963 1.17436 0.81386 0.75635 0.39612 0.85786 0.83006 0.90925 0.02011 0.07352 -0.10686 1.17428 0.81378 0.75118 0.43719 0.91485 0.89760 0.82706 -0.13746 -0.04426 0.15978 1.17439 0.81382 0.75964 0.38787 0.91144 0.89196 0.78350 -0.16241 -0.00468 0.13757 1.17434 0.81398 0.75186 0.53698 0.86882 0.83180 0.93589 0.13329 0.21551 0.13012 1.17437 0.81401 0.75397 0.53214 0.86027 0.83297 0.93509 0.16590 0.20407 0.15063 1.17435 0.81393 0.75443 0.54582 0.95264 0.89600 0.78048 0.19045 0.05602 0.20505 1.17414 0.81426 0.72171 0.74164 0.93361 0.93617 0.88424 0.25215 0.25173 0.16216 1.17437 0.81410 0.75382 0.52727 0.85543 0.82830 0.94316 0.09213 0.13653 0.13194 1.17437 0.81401 0.75382 0.53268 0.93783 0.89343 0.79759 0.19858 0.09907 0.21608 1.17439 0.81411 0.75628 0.52272 0.86436 0.83264 0.92336 0.18140 0.18910 -0.02262 1.17413 0.81427 0.72042 0.73849 0.93273 0.89066 0.93605 0.24004 0.17466 0.22939 1.17437 0.81411 0.75341 0.52015 0.91832 0.91311 0.79656 -0.01854 0.17079 0.22385 1.17440 0.81410 0.75784 0.51908 0.92962 0.90137 0.78503 0.04346 0.09194 0.20810 0.51126 0.22153 0.51616 0.21323 0.52012 0.23851 0.51622 0.22125 0.51185 0.24832 0.50907 0.23813 0.51384 0.24979 0.51908 0.24709 0.51922 0.23563 0.51902 0.24877 0.51411 0.25735 0.50368 0.22209 0.50899 0.25081 0.51900 0.24239 0.48111 0.16072 0.51857 0.24765 -0.2891 2.4723 1.4096 2.8606 -93.7788 -107.7501 -103.7336 4.9067 -3.7192 3.3773 7.9754 -5.9959 -1.9795 4.9067 -3.7192 3.3773 -56.1546 0.4539 26.7053 -13.5416 18.1596 12.3760 21.0685 -3.0481 12.1651 -3.4217 -3972.0515 -1215.8784 -897.8624 14.5192 57.5400 -103.5219 -93.4260 72.2456 -164.1456 -846.0499 -822.0429 -336.0407 -19.3375 -11.4836 -30.7121 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 0 224.1699999999999 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.624004 0.000000 1.466991 2.403368 0.000000 2.469216 3.403441 1.534842 0.000000 2.454898 1.274018 1.553521 2.580605 0.000000 3.198543 4.744209 2.552712 1.428683 3.876150 0.000000 3.831897 2.431520 2.643191 3.350850 1.487560 4.525975 0.000000 4.975553 2.948484 3.969922 4.702023 2.556610 5.935483 1.439629 0.000000 3.409643 3.520640 2.572271 1.416511 2.942706 2.461147 3.548056 4.662157 0.000000 4.454268 5.821385 3.847077 2.445170 5.007817 1.416840 5.539312 6.885013 2.807692 0.000000 4.383925 3.689952 2.974603 3.313216 2.510076 4.142917 1.426985 2.475003 3.676833 5.052843 0.000000 3.313412 5.346020 2.961460 2.570942 4.457212 1.519739 5.119481 6.555537 3.863436 2.545698 4.653093 0.000000 4.616284 4.892441 3.873108 2.461926 4.342689 2.853801 4.791412 5.840944 1.411728 2.443363 4.694668 4.372847 0.000000 6.229346 4.359560 5.087165 5.666548 3.829843 6.768306 2.448181 1.418510 5.593462 7.617150 2.803099 7.363459 6.612506 0.000000 5.044454 5.893968 4.371018 2.837102 5.205678 2.469476 5.658933 6.854514 2.439104 1.413483 5.294897 3.855453 1.411909 7.557282 0.000000 5.261458 2.782168 4.612968 5.474638 3.064252 6.823496 2.607167 1.515937 5.314968 7.796142 3.894126 7.465747 6.534202 2.520501 7.682790 0.000000 5.779669 4.895382 4.376063 4.604155 3.814469 5.295561 2.471687 2.869221 4.821337 6.039874 1.405438 5.765758 5.644141 2.444956 6.200859 4.383556 0.000000 6.576469 5.162591 5.264200 5.642374 4.329217 6.517079 2.842497 2.476192 5.673787 7.270143 2.432365 7.046002 6.541082 1.411160 7.287628 3.839475 1.414076 0.000000 2.056071 3.177014 1.105400 2.174313 2.176654 2.713399 2.834712 4.191246 3.407898 4.097937 2.800988 2.620864 4.595307 5.131340 4.868561 5.022963 4.104479 5.112717 0.000000 3.563169 2.881102 2.780472 2.179610 2.563472 3.454484 3.144064 4.011245 1.096373 3.903990 3.635184 4.746893 2.169156 5.026208 3.428892 4.461023 4.743502 5.344294 3.731900 0.000000 5.226181 6.824046 4.721196 3.437822 5.982969 2.171068 6.487689 7.859979 3.904377 1.096732 5.880658 2.734026 3.435011 8.534978 2.174994 8.821363 6.785322 8.082627 4.809074 5.000628 0.000000 3.991402 3.979026 2.552496 2.641236 2.709406 3.198086 2.185280 3.466091 3.282106 4.127125 1.093972 3.639624 4.207461 3.896862 4.561940 4.786067 2.157662 3.419046 2.230139 3.563972 4.881444 0.000000 3.668472 5.423881 3.053035 2.963937 4.389729 2.192571 4.791422 6.199494 4.292212 3.253345 4.133677 1.108189 4.921435 6.864678 4.500718 7.239019 5.114093 6.424741 2.349598 5.081938 3.440972 3.112692 0.000000 2.670346 5.043115 2.805945 2.836538 4.346591 2.172648 5.250849 6.644650 4.174439 3.310144 5.047860 1.104430 4.865407 7.596383 4.518644 7.375130 6.271862 7.453810 2.526798 4.923981 3.564701 4.153696 1.780716 0.000000 4.290850 6.415108 4.046563 3.477889 5.544016 2.172409 6.172131 7.611071 4.629042 2.633911 5.604618 1.103215 4.862792 8.363523 4.043710 8.551552 6.620655 7.952795 3.713218 5.602575 2.359320 4.546258 1.781244 1.790605 0.000000 5.461823 5.361828 4.749036 3.451986 4.961926 3.949263 5.312223 6.164146 2.178287 3.439719 5.315280 5.468178 1.095498 6.874257 2.181418 6.744717 6.138653 6.874873 5.541071 2.496266 4.344048 4.991673 6.000812 5.937246 5.936958 0.000000 7.126798 5.044113 6.070348 6.684622 4.717116 7.830361 3.440017 2.167144 6.523427 8.661991 3.899189 8.440953 7.518441 1.096111 8.532077 2.686892 3.434862 2.170707 6.152561 5.856706 9.597224 4.992934 7.946512 8.637736 9.450290 7.682174 0.000000 6.101721 6.930645 5.466746 3.932934 6.271094 3.457108 6.662443 7.806696 3.435870 2.178761 6.239928 4.723776 2.180743 8.433257 1.095863 8.638393 7.030278 8.102831 5.943338 4.337617 2.502298 5.518367 5.379654 5.427833 4.716061 2.519002 9.381867 0.000000 6.354402 3.871096 5.688652 6.520045 4.145107 7.856388 3.501809 2.162319 6.299213 8.794225 4.635925 8.498994 7.453222 2.581177 8.628493 1.103795 4.842124 3.992079 6.037599 5.417365 9.817968 5.619600 8.214534 8.437580 9.580713 7.580308 2.274127 9.548515 0.000000 5.145518 2.541334 4.594552 5.270244 3.080192 6.681231 2.951576 2.178803 4.880521 7.543120 4.283312 7.489686 6.026996 3.255084 7.275939 1.103967 4.915033 4.496791 5.224161 3.902239 8.609807 5.063878 7.419492 7.388262 8.553810 6.115857 3.448346 8.188166 1.797727 0.000000 4.863234 2.512642 4.465576 5.569500 3.008721 6.884055 2.921726 2.180469 5.620783 7.984777 4.264312 7.352492 6.939438 3.283011 8.019168 1.104133 4.918360 4.518777 4.819479 4.835461 8.979933 5.042801 7.132183 7.110282 8.454518 7.260353 3.492700 9.029517 1.798151 1.752541 0.000000 6.404836 5.840667 4.976066 5.014741 4.683146 5.439987 3.461414 3.963987 5.301172 6.048563 2.173429 5.817202 5.937620 3.440663 6.281074 5.478202 1.094787 2.184123 4.571974 5.406576 6.656198 2.484721 5.078548 6.466308 6.538878 6.466282 4.342949 7.019366 5.912322 5.990647 5.996270 0.000000 1.001306 2.016829 1.986958 2.955396 2.343709 3.931200 3.825370 4.759271 3.531529 5.077494 4.663706 4.258436 4.785247 6.111429 5.440726 4.772141 6.043334 6.660031 2.784942 3.397104 5.935790 4.473757 4.620722 3.647652 5.228136 5.478163 6.912932 6.480026 5.855899 4.529420 4.332549 6.791870 0.000000 7.655438 6.240091 6.328638 6.644783 5.425023 7.440140 3.938262 3.461296 6.641342 8.113499 3.428978 7.943779 7.403259 2.175747 8.102551 4.696248 2.182060 1.095816 6.122312 6.331903 8.873617 4.327212 7.263705 8.411754 8.797252 7.679395 2.495674 8.847809 4.645825 5.376407 5.408104 2.521941 7.754641 0.000000 0.6783766 0.2754369 0.2472194 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= 210 210 210 211 211 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 9027 LenP2D= 29628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.384758067602 -768.502145877299 -0.117387809697 -768.628593743719 -0.126447866420 -767.779100243863 0.849493499856 -768.623387403544 -0.844287159681 -768.716656742517 -0.093269338973 -768.717548763209 -0.000892020692 -768.717809428723 -0.000260665515 -768.717826270313 -0.000016841590 -768.717887308550 -0.000061038237 -768.717887084109 0.000000224441 -768.717887703803 -0.000000619694 -768.717887749096 -0.000000045293 -768.717887775366 -0.000000026270 -768.717887776329 -0.000000000963 -768.717887776417 -0.000000000088 -768.717887776402 0.000000000014 -768.717887776 17 7.657576875690e+02 -4.318937505612e+03 1.520155001224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13734844e-01 9.72683660e-01 5.54591965e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010904406 -0.029477113 -0.001876639 -0.007191229 -0.035192744 -0.068235593 -0.008253827 0.002042715 0.011477607 -0.002673251 0.003642082 0.003377710 0.008753948 0.032916115 0.066047298 0.003620020 0.004623241 0.005641424 0.001881515 0.000847986 -0.003914574 -0.009143310 -0.000448434 -0.002151314 -0.004938879 -0.005146925 -0.008143156 0.001769654 0.000623599 0.003879311 0.011940716 0.001931029 0.003251784 -0.001794628 -0.004366499 0.012166815 0.003389781 0.000996005 -0.009384986 -0.002473068 -0.004339922 -0.001536376 0.008844986 0.007599260 -0.004711883 -0.002612926 -0.014468577 -0.013205851 0.000587853 0.009284617 0.003915533 -0.005561102 0.010731284 0.006277149 0.000807586 0.007592458 -0.009916068 -0.001498564 -0.000112787 -0.001854580 0.002035921 0.001770114 0.004168581 0.001675016 0.000625341 -0.000379031 -0.005069684 0.000219346 0.002014697 -0.001532824 -0.002895379 0.001228279 0.003012795 0.002894664 -0.000299274 0.001227990 0.000820935 -0.004675358 -0.004311120 -0.001981716 -0.000310058 0.003298556 0.002966791 -0.001066766 -0.004465730 0.002331656 0.002350380 -0.000778470 -0.000036909 0.002518005 0.001278444 -0.003970996 0.002504498 0.001687445 0.004465223 0.001514343 -0.001846260 0.000887482 -0.002234980 -0.002571761 0.002626060 0.001563071 0.068235593 0.012015626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.734861170511 -768.734874541165 -0.000013370654 -768.734874276719 0.000000264446 -768.734874653176 -0.000000376458 -768.734874657745 -0.000000004569 -768.734874661689 -0.000000003944 -768.734874661770 -0.000000000081 -768.734874661791 -0.000000000021 -768.734874661822 -0.000000000031 -768.734874662 9 7.647946573491e+02 -4.284584381460e+03 1.503625820026e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -18.771973 -18.748097 -10.000453 -9.960464 -9.939493 -9.933865 -9.927753 -9.926478 -9.921775 -9.919246 -9.917705 -9.915722 -9.906603 -9.905881 -9.904768 -9.903558 -9.892172 -9.889348 -0.970585 -0.913664 -0.798206 -0.781124 -0.717639 -0.714141 -0.700794 -0.687861 -0.643374 -0.627053 -0.612837 -0.580515 -0.553470 -0.538722 -0.523404 -0.502979 -0.473356 -0.458280 -0.443739 -0.428340 -0.422448 -0.412456 -0.401821 -0.399297 -0.392513 -0.377457 -0.376166 -0.370616 -0.363840 -0.359920 -0.343130 -0.341062 -0.339434 -0.325698 -0.324551 -0.315821 -0.314123 -0.303687 -0.300286 -0.279250 -0.248952 -0.234957 -0.229799 -0.220891 -0.217392 -0.207265 -0.108464 -0.051792 -0.044191 -0.034637 -0.018527 0.065232 0.075468 0.086873 0.094258 0.096576 0.105322 0.108927 0.119434 0.123836 0.127927 0.131140 0.136521 0.140612 0.147536 0.155623 0.157804 0.163943 0.173244 0.175829 0.181031 0.183548 0.195678 0.203354 0.206216 0.222200 0.231726 0.240526 0.245427 0.251539 0.258579 0.265265 0.267431 0.272486 0.277406 0.285562 0.293474 0.299113 0.309142 0.317237 0.327289 0.332968 0.334658 0.345748 0.354374 0.359184 0.365598 0.368593 0.370787 0.375541 0.377874 0.382139 0.385412 0.396052 0.405106 0.411039 0.416627 0.422314 0.423046 0.428544 0.442005 0.450601 0.456303 0.467603 0.474090 0.481948 0.508551 0.512860 0.523638 0.537933 0.549225 0.560564 0.567282 0.589973 0.595209 0.608878 0.614860 0.627493 0.638214 0.650786 0.671480 0.688209 0.695634 0.719811 0.736364 0.739334 0.746739 0.801849 0.817924 0.827075 0.851870 0.866369 0.890731 0.904140 0.920116 0.941628 0.944566 0.954666 0.967854 0.979041 1.000729 1.014276 1.017382 1.037312 1.065307 1.075224 1.085189 1.092990 1.106753 1.131913 1.145083 1.158003 1.169410 1.200952 1.212932 1.232861 1.248588 1.289659 1.319382 1.334842 1.354335 1.417018 1.478136 1.487846 1.735717 1.752309 22.279961 22.372651 22.505701 22.542414 22.561087 22.580868 22.598689 22.630894 22.640260 22.654351 22.675993 22.679018 22.692722 22.710808 22.774294 22.793996 41.546679 41.555977 29.116715 29.117874 15.954375 15.956978 15.955585 15.953288 15.955665 15.953792 15.955212 15.954448 15.955630 15.954238 15.955830 15.954213 15.955678 15.954874 15.955439 15.955487 2.519790 2.618796 1.504631 1.503002 1.616964 1.539995 1.537157 1.632646 1.636087 1.530122 1.518590 1.571550 1.411300 1.462398 1.498352 1.560999 1.280964 1.115276 1.423279 1.360797 1.365889 1.527182 1.517182 1.351190 1.229166 1.274244 1.079563 1.100524 1.357665 1.443840 1.420059 1.279334 1.333335 1.327642 1.310768 1.459832 1.070856 1.450957 1.439116 2.197446 1.314273 1.204049 1.636865 1.535820 1.791870 2.020639 1.797579 1.411234 1.493451 1.413096 1.698466 1.720420 1.229412 1.601093 1.317200 1.359137 1.232352 1.356900 1.240663 1.125843 1.206194 1.254612 1.175495 1.177736 1.160202 1.599648 1.655353 1.133445 1.411983 1.124882 1.195757 1.260265 1.607219 1.304925 1.268708 1.252313 1.304122 1.386831 1.369994 1.526799 1.299247 1.333568 1.564742 1.570378 1.724282 1.261874 1.389856 1.599437 1.522278 1.668129 1.598289 1.893162 1.511638 1.632728 1.811575 1.567448 2.029280 1.770851 1.654980 2.218294 1.757948 1.846462 1.916942 1.911242 1.880598 1.949870 1.808830 1.895722 2.027439 2.138985 1.933971 2.128589 1.874851 2.254656 1.862498 2.049602 1.965601 1.861184 1.996658 2.275928 2.168737 1.926783 2.093294 2.015228 2.083576 2.456426 2.765996 3.193783 2.413618 2.025038 2.398515 2.530503 2.489453 2.320050 2.500580 2.412640 2.482908 2.452042 2.355126 2.511508 2.660856 2.820533 3.087790 2.905938 2.788129 2.872577 3.065223 2.908153 2.939538 2.929027 2.881154 2.952175 2.818999 2.933909 2.855618 2.731727 2.619569 2.827294 2.728235 2.649358 2.630416 2.946484 2.751999 2.797924 2.751639 2.733138 2.861311 2.903129 2.785790 2.706251 2.765839 2.936478 2.905343 2.939870 5.192460 5.051749 57.411950 57.408469 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0.81399 0.18942 0.10288 0.21445 1.17442 0.81414 0.75593 0.53187 0.87009 0.82983 0.90198 0.13639 0.19681 0.02305 1.17419 0.81428 0.72502 0.72703 0.92487 0.89979 0.91035 0.21308 0.18203 0.21600 1.17439 0.81411 0.75312 0.53855 0.89773 0.90067 0.81564 0.00569 0.16098 0.21044 1.17445 0.81410 0.76005 0.53373 0.91173 0.89214 0.78816 0.07002 0.12012 0.15439 0.51436 0.26580 0.51720 0.23639 0.51676 0.25084 0.51621 0.23322 0.50858 0.27392 0.50541 0.21636 0.51181 0.25902 0.51595 0.25626 0.51591 0.24620 0.51603 0.25678 0.51328 0.27556 0.50443 0.24474 0.50425 0.24504 0.51511 0.24836 0.46879 0.16806 0.51519 0.25016 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.443559 -0.241587 -0.286285 0.331290 0.020257 0.294967 0.204039 0.325732 -0.352656 -0.409456 -0.335256 -0.839922 -0.259202 -0.411032 -0.234513 -0.786640 -0.271317 -0.218880 0.219834 0.246413 0.232404 0.250573 0.217505 0.278231 0.229167 0.227786 0.237884 0.227190 0.211163 0.250832 0.250712 0.236530 0.363149 0.234645 0.00000 -7.66234960e-01 1.39071903e+00 1.58321767e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9476 3.5349 0.4024 4.0559 -94.4987 -109.7356 -101.7435 3.1261 1.9870 2.7718 7.4939 -7.7430 0.2491 3.1261 1.9870 2.7718 -49.6937 7.3493 -4.4915 -17.3870 35.4006 -2.9979 8.8943 6.3431 1.3867 -6.7523 -4018.9680 -1312.5903 -859.6382 -29.3417 0.4630 -108.4558 3.8279 -101.5522 -47.1278 -875.9158 -857.8272 -368.0079 -1.5607 -92.8250 -3.3557 0 -768.7348747 4.406E-9 5.934E-6 5.5715371,-5.7567521,0.1852149,2.324161,1.4772712,2.0607444 C01 [X(C16H16O2)] -0.766235 1.390719 0.1583218 @ 0.000006859 -0.000018486 -0.000001637 -0.000005755 -0.000012985 -0.000016339 -0.000008340 0.000013379 -0.000003013 0.000007000 -0.000002423 0.000003029 0.000003192 0.000019168 0.000012040 -0.000005828 -0.000005602 0.000009049 -0.000004980 -0.000008796 -0.000005447 -0.000004595 0.000007443 -0.000006383 0.000006015 0.000002124 -0.000004959 -0.000002856 0.000003897 0.000001976 -0.000000665 0.000005049 0.000003793 0.000000327 -0.000008714 0.000000516 -0.000002214 0.000001100 0.000006724 0.000003711 -0.000002405 -0.000008068 0.000003495 0.000000711 0.000012868 0.000005186 -0.000001286 0.000000027 -0.000003742 -0.000002784 -0.000002895 0.000004833 0.000004765 -0.000001640 -0.000004802 -0.000000775 -0.000001456 0.000002791 0.000003203 0.000001651 -0.000000359 -0.000003181 0.000008953 -0.000003000 -0.000001648 0.000001936 -0.000004952 0.000000517 0.000002326 -0.000002416 -0.000001193 0.000006201 -0.000003075 -0.000006007 0.000005586 0.000004996 0.000002280 0.000005578 0.000000804 0.000001989 -0.000005153 0.000003849 -0.000000386 0.000009285 0.000001998 0.000002100 -0.000010499 0.000002242 0.000007468 -0.000007394 -0.000000676 0.000003493 -0.000008216 -0.000000544 -0.000001259 0.000000189 0.000001775 -0.000000047 -0.000005863 -0.000000272 -0.000000707 -0.000002765 224.1699999999999 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000275146 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7856.inp" -scrdir="/scratch/" chk=000275146-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275146 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 16 16 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 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 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 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 (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| 0.000323 0.000060 0.118267 0.029602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.895886e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.4290404285 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.624004 0.000000 1.466990 2.403368 0.000000 2.469215 3.403440 1.534842 0.000000 2.454898 1.274018 1.553522 2.580605 0.000000 3.198542 4.744209 2.552712 1.428683 3.876150 0.000000 3.831897 2.431520 2.643191 3.350850 1.487560 4.525975 0.000000 4.975553 2.948484 3.969922 4.702023 2.556610 5.935483 1.439629 0.000000 3.409642 3.520639 2.572271 1.416512 2.942705 2.461148 3.548056 4.662157 0.000000 4.454268 5.821385 3.847078 2.445171 5.007816 1.416840 5.539312 6.885013 2.807693 0.000000 4.383925 3.689952 2.974603 3.313215 2.510076 4.142917 1.426985 2.475003 3.676833 5.052844 0.000000 3.313412 5.346021 2.961461 2.570943 4.457212 1.519739 5.119481 6.555537 3.863436 2.545698 4.653093 0.000000 4.616283 4.892440 3.873108 2.461926 4.342688 2.853801 4.791411 5.840944 1.411728 2.443363 4.694668 4.372848 0.000000 6.229346 4.359560 5.087166 5.666547 3.829843 6.768306 2.448181 1.418510 5.593462 7.617149 2.803098 7.363459 6.612506 0.000000 5.044454 5.893968 4.371019 2.837103 5.205678 2.469476 5.658933 6.854514 2.439105 1.413483 5.294897 3.855453 1.411910 7.557283 0.000000 5.261458 2.782168 4.612968 5.474637 3.064252 6.823496 2.607166 1.515936 5.314968 7.796142 3.894126 7.465747 6.534201 2.520501 7.682791 0.000000 5.779669 4.895383 4.376064 4.604156 3.814469 5.295562 2.471687 2.869221 4.821337 6.039875 1.405439 5.765758 5.644141 2.444955 6.200860 4.383555 0.000000 6.576469 5.162592 5.264201 5.642374 4.329218 6.517078 2.842498 2.476192 5.673787 7.270143 2.432365 7.046002 6.541082 1.411159 7.287628 3.839475 1.414076 0.000000 2.056071 3.177015 1.105401 2.174313 2.176654 2.713399 2.834712 4.191245 3.407899 4.097938 2.800987 2.620864 4.595307 5.131339 4.868562 5.022962 4.104479 5.112717 0.000000 3.563169 2.881102 2.780472 2.179611 2.563472 3.454484 3.144064 4.011245 1.096372 3.903990 3.635184 4.746894 2.169155 5.026208 3.428892 4.461024 4.743503 5.344294 3.731900 0.000000 5.226180 6.824045 4.721196 3.437822 5.982969 2.171068 6.487688 7.859978 3.904377 1.096731 5.880658 2.734026 3.435011 8.534977 2.174993 8.821363 6.785322 8.082627 4.809074 5.000628 0.000000 3.991402 3.979026 2.552496 2.641236 2.709406 3.198086 2.185281 3.466091 3.282107 4.127125 1.093973 3.639623 4.207461 3.896862 4.561940 4.786067 2.157662 3.419046 2.230138 3.563973 4.881444 0.000000 3.668472 5.423881 3.053035 2.963937 4.389729 2.192571 4.791422 6.199495 4.292212 3.253345 4.133677 1.108189 4.921435 6.864678 4.500717 7.239019 5.114093 6.424741 2.349598 5.081938 3.440972 3.112692 0.000000 2.670345 5.043115 2.805945 2.836539 4.346591 2.172648 5.250849 6.644650 4.174439 3.310145 5.047860 1.104431 4.865407 7.596383 4.518644 7.375129 6.271863 7.453810 2.526798 4.923981 3.564702 4.153696 1.780716 0.000000 4.290849 6.415108 4.046563 3.477889 5.544016 2.172409 6.172131 7.611071 4.629042 2.633912 5.604618 1.103215 4.862793 8.363523 4.043711 8.551552 6.620655 7.952795 3.713218 5.602575 2.359321 4.546258 1.781244 1.790606 0.000000 5.461823 5.361829 4.749036 3.451987 4.961926 3.949263 5.312223 6.164147 2.178287 3.439719 5.315280 5.468178 1.095498 6.874258 2.181418 6.744718 6.138654 6.874873 5.541072 2.496267 4.344047 4.991674 6.000812 5.937247 5.936958 0.000000 7.126798 5.044113 6.070348 6.684622 4.717116 7.830361 3.440017 2.167144 6.523427 8.661991 3.899189 8.440953 7.518441 1.096112 8.532077 2.686892 3.434862 2.170707 6.152561 5.856706 9.597224 4.992934 7.946512 8.637736 9.450290 7.682174 0.000000 6.101720 6.930644 5.466745 3.932934 6.271093 3.457108 6.662442 7.806696 3.435869 2.178760 6.239928 4.723776 2.180744 8.433256 1.095862 8.638392 7.030279 8.102831 5.943338 4.337617 2.502297 5.518367 5.379653 5.427833 4.716061 2.519002 9.381867 0.000000 6.354402 3.871096 5.688652 6.520045 4.145107 7.856388 3.501809 2.162319 6.299213 8.794225 4.635924 8.498994 7.453221 2.581177 8.628493 1.103795 4.842124 3.992079 6.037599 5.417366 9.817968 5.619601 8.214534 8.437580 9.580712 7.580309 2.274127 9.548515 0.000000 5.145518 2.541334 4.594552 5.270244 3.080192 6.681231 2.951576 2.178802 4.880521 7.543120 4.283312 7.489687 6.026995 3.255085 7.275940 1.103968 4.915033 4.496791 5.224161 3.902239 8.609806 5.063879 7.419492 7.388262 8.553810 6.115858 3.448346 8.188166 1.797727 0.000000 4.863234 2.512642 4.465576 5.569500 3.008721 6.884055 2.921725 2.180469 5.620784 7.984777 4.264311 7.352492 6.939437 3.283011 8.019169 1.104133 4.918360 4.518777 4.819479 4.835461 8.979933 5.042801 7.132184 7.110282 8.454518 7.260353 3.492700 9.029516 1.798150 1.752542 0.000000 6.404836 5.840667 4.976066 5.014741 4.683146 5.439987 3.461414 3.963987 5.301172 6.048563 2.173430 5.817202 5.937620 3.440662 6.281074 5.478202 1.094787 2.184123 4.571973 5.406577 6.656198 2.484721 5.078548 6.466308 6.538878 6.466283 4.342949 7.019366 5.912322 5.990647 5.996270 0.000000 1.001307 2.016828 1.986958 2.955396 2.343708 3.931200 3.825370 4.759270 3.531528 5.077494 4.663705 4.258437 4.785246 6.111429 5.440726 4.772140 6.043334 6.660031 2.784942 3.397104 5.935790 4.473757 4.620722 3.647652 5.228136 5.478163 6.912932 6.480025 5.855899 4.529420 4.332549 6.791870 0.000000 7.655437 6.240091 6.328639 6.644782 5.425023 7.440140 3.938262 3.461296 6.641342 8.113499 3.428978 7.943779 7.403258 2.175747 8.102552 4.696248 2.182059 1.095816 6.122312 6.331903 8.873616 4.327212 7.263706 8.411754 8.797252 7.679395 2.495674 8.847809 4.645825 5.376407 5.408104 2.521941 7.754641 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:12,16,15,18,13,17,10,14,9,11,6,8,4,7,3,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:34OO1CC3C3C3C3C3C3C3C3CC3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s5;s7;s4;s6;s7;s6;s9;s8;s10s13;s8;s11;s14s17;s3;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s16;s16;s17;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6783766 0.2754369 0.2472194 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= 9870 NPrTT= 50512 LenC2= 9027 LenP2D= 29628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.46D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.416425524898 -768.524228081491 -0.107802556593 -768.618225071213 -0.093996989722 -767.951623026745 0.666602044467 -768.674249248380 -0.722626221635 -768.731821113169 -0.057571864789 -768.734304604959 -0.002483491790 -768.734689375030 -0.000384770070 -768.734707087651 -0.000017712621 -768.734718384538 -0.000011296887 -768.734820755008 -0.000102370470 -768.734820805087 -0.000000050080 -768.734820888154 -0.000000083067 -768.734821010398 -0.000000122244 -768.734821023782 -0.000000013385 -768.734821024090 -0.000000000307 -768.734821024129 -0.000000000039 -768.734821024129 -0.000000000001 -768.734821024 18 7.647950387303e+02 -4.284585321619e+03 1.503626421436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736063. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 3.87D+02 1.23D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.19D+02 2.11D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 3.43D-01 6.53D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.52D-04 8.13D-04. 68 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.61D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.97D-12 1.59D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.42D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.606 -6.329 169.897 -12.717 7.354 144.606 361.746 -17.147 360.943 -41.181 31.558 281.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437S 2018-04-26T09:29:08.000+02:00 -18.77197 -18.74808 -10.00045 -9.96046 -9.93948 -9.93385 -9.92774 -9.92647 -9.92176 -9.91924 -9.91769 -9.91571 -9.90660 -9.90587 -9.90476 -9.90355 -9.89217 -9.88936 -0.97058 -0.91366 -0.79820 -0.78112 -0.71763 -0.71414 -0.70079 -0.68786 -0.64337 -0.62705 -0.61284 -0.58051 -0.55346 -0.53872 -0.52340 -0.50297 -0.47335 -0.45827 -0.44373 -0.42834 -0.42244 -0.41245 -0.40182 -0.39929 -0.39251 -0.37745 -0.37616 -0.37062 -0.36384 -0.35992 -0.34313 -0.34107 -0.33943 -0.32569 -0.32454 -0.31581 -0.31412 -0.30369 -0.30028 -0.27924 -0.24895 -0.23495 -0.22980 -0.22089 -0.21739 -0.20726 -0.10846 -0.05179 -0.04418 -0.03464 -0.01853 0.06523 0.07548 0.08688 0.09427 0.09658 0.10534 0.10893 0.11943 0.12383 0.12793 0.13115 0.13652 0.14062 0.14753 0.15562 0.15780 0.16395 0.17325 0.17580 0.18104 0.18354 0.19568 0.20335 0.20620 0.22222 0.23173 0.24054 0.24544 0.25154 0.25860 0.26528 0.26744 0.27250 0.27744 0.28558 0.29351 0.29914 0.30916 0.31725 0.32730 0.33297 0.33465 0.34576 0.35437 0.35922 0.36560 0.36863 0.37081 0.37554 0.37793 0.38216 0.38539 0.39608 0.40516 0.41109 0.41666 0.42233 0.42307 0.42857 0.44203 0.45061 0.45633 0.46763 0.47408 0.48197 0.50857 0.51289 0.52368 0.53797 0.54925 0.56061 0.56730 0.58998 0.59524 0.60889 0.61487 0.62750 0.63821 0.65078 0.67148 0.68822 0.69565 0.71982 0.73638 0.73933 0.74677 0.80184 0.81794 0.82708 0.85189 0.86637 0.89074 0.90415 0.92011 0.94163 0.94456 0.95466 0.96787 0.97908 1.00072 1.01427 1.01739 1.03731 1.06530 1.07521 1.08519 1.09298 1.10676 1.13192 1.14508 1.15806 1.16942 1.20095 1.21292 1.23285 1.24857 1.28967 1.31941 1.33485 1.35433 1.41703 1.47814 1.48786 1.73573 1.75231 22.27997 22.37266 22.50571 22.54242 22.56110 22.58088 22.59869 22.63090 22.64026 22.65436 22.67600 22.67903 22.69273 22.71082 22.77430 22.79401 41.54669 41.55598 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.443598 -0.241622 -0.286163 0.331330 0.020321 0.295082 0.204061 0.325665 -0.352508 -0.409654 -0.335224 -0.840015 -0.259237 -0.411038 -0.234543 -0.786689 -0.271380 -0.218866 0.219842 0.246364 0.232409 0.250569 0.217529 0.278255 0.229173 0.227784 0.237865 0.227181 0.211176 0.250829 0.250741 0.236573 0.363144 0.234645 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 O O C C C C C C C C C C C C C C C C -0.080454 -0.241622 -0.066321 0.331330 0.020321 0.295082 0.204061 0.325665 -0.106144 -0.177245 -0.084655 -0.115058 -0.031453 -0.173174 -0.007362 -0.073943 -0.034807 0.015780 0.00000 -6.75571392e-01 -1.44525087e+00 -2.25948162e-02 2.13605730e+02 -6.32907121e+00 1.69896728e+02 -1.27173048e+01 7.35367311e+00 1.44606246e+02 -12.2537 -4.6136 -0.0006 -0.0002 0.0002 5.8194 19.6473 24.7431 37.1964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6762 24.6934 37.1614 95.0473 116.3094 141.8202 149.3516 160.6970 201.8660 204.8850 214.0686 230.8088 284.1498 347.1681 359.1738 386.4041 406.1550 420.2965 445.9203 457.7838 470.1743 490.1573 505.1244 550.8578 556.1080 601.5304 651.5406 672.0772 722.6714 732.0327 754.6275 767.8366 771.8243 792.2667 839.6053 847.8924 873.2558 877.5818 940.9100 947.8077 960.0720 987.9516 988.9199 995.3097 999.2160 1014.9536 1042.6584 1047.3519 1050.3227 1054.7623 1100.3669 1138.9765 1173.9002 1179.0285 1182.3410 1206.5360 1217.8314 1230.8640 1255.2831 1273.8007 1288.7800 1306.8396 1368.9029 1374.8768 1383.2334 1397.4764 1405.8905 1426.4622 1434.2168 1452.7733 1467.1570 1469.3805 1478.2478 1481.5761 1486.0857 1547.8671 1580.8642 1587.9444 1611.0214 1613.1572 2969.7887 2990.3102 3021.7162 3052.9071 3075.2011 3089.3014 3090.3272 3118.2989 3124.1465 3126.7317 3139.7309 3141.2368 3153.3770 3160.6770 3170.1515 3400.2185 3.8667 4.1113 5.1827 7.2609 4.2010 2.9150 1.3785 2.7424 3.6198 2.6288 1.5801 2.0691 4.6772 3.9522 4.2693 4.7849 3.5191 2.5544 3.0237 2.1467 1.7620 3.5202 3.7958 5.0798 5.3708 4.9458 5.6808 5.7492 2.5886 2.2442 1.4448 4.1286 1.7817 4.4407 3.3017 4.6338 1.3229 1.3906 4.3154 1.5119 1.4028 1.6134 1.3353 1.5711 1.3505 4.9465 1.5990 1.7366 1.9735 2.2546 2.1737 1.6827 1.3876 1.3397 1.1068 1.7739 1.9567 2.4560 3.0015 1.4822 1.4481 1.3844 2.5343 4.3315 1.8023 1.2671 1.3046 1.7990 2.0553 1.0464 1.2239 1.0905 1.8955 1.9880 1.4725 6.6260 6.7720 6.3680 5.9086 6.1296 1.0405 1.0366 1.0830 1.0928 1.0955 1.0999 1.1015 1.0856 1.0892 1.0864 1.0936 1.0894 1.0939 1.1007 1.1000 1.0639 0.0008 0.0015 0.0042 0.0386 0.0335 0.0345 0.0181 0.0417 0.0869 0.0650 0.0427 0.0649 0.2225 0.2806 0.3245 0.4209 0.3420 0.2659 0.3542 0.2651 0.2295 0.4983 0.5706 0.9082 0.9786 1.0544 1.4208 1.5300 0.7965 0.7086 0.4847 1.4341 0.6253 1.6423 1.3713 1.9628 0.5944 0.6310 2.2510 0.8002 0.7618 0.9278 0.7694 0.9170 0.7944 3.0022 1.0242 1.1224 1.2827 1.4779 1.5507 1.2862 1.1267 1.0972 0.9116 1.5215 1.7099 2.1923 2.7865 1.4169 1.4171 1.3930 2.7980 4.8241 2.0317 1.4580 1.5192 2.1568 2.4909 1.3012 1.5523 1.3872 2.4404 2.5711 1.9160 9.3534 9.9713 9.4607 9.0352 9.3979 5.4067 5.4612 5.8263 6.0011 6.1037 6.1849 6.1976 6.2197 6.2638 6.2580 6.3519 6.3333 6.4088 6.4786 6.5135 7.2471 0.3112 0.3845 0.3075 2.4778 0.4315 0.0210 0.1390 2.1787 1.3204 1.7158 3.9479 2.3249 1.2460 39.5928 7.9047 4.9529 2.9905 23.2210 4.7283 15.1001 84.3731 34.7409 0.9515 0.5578 3.3102 30.3019 5.6896 11.6850 14.1199 30.1282 55.4493 9.8163 40.9873 6.6025 7.2322 9.4877 0.2908 0.6752 117.9066 7.7998 2.1605 0.5918 0.1030 2.8239 0.1897 20.1061 8.3489 16.4032 6.2121 4.0196 8.6155 3.3502 5.4660 8.2878 2.2647 6.4007 6.6113 2.2749 219.5066 18.0061 1.0983 4.4345 70.2627 2.8103 30.3687 18.5942 23.7840 1.1219 3.0172 12.4626 25.9534 13.6700 40.6583 9.1750 17.7571 111.3783 24.2957 6.8780 28.5386 4.0598 26.0413 17.5905 34.2248 20.0391 8.2442 21.8921 28.6437 9.1185 3.7609 5.5438 30.2525 10.4571 24.9150 28.3521 17.1797 55.2112 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.07 -0.07 0.01 0.00 -0.05 -0.01 -0.06 -0.03 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.09 0.10 0.02 -0.02 -0.01 0.01 -0.02 0.03 0.00 -0.07 -0.17 -0.05 0.10 0.11 0.02 -0.04 -0.04 0.06 0.15 0.24 0.06 -0.06 -0.15 -0.05 -0.04 0.04 0.04 0.03 -0.01 -0.02 -0.01 0.07 -0.05 -0.06 -0.03 0.09 -0.06 0.01 0.09 -0.02 -0.09 -0.02 -0.14 -0.28 -0.07 0.16 0.22 0.04 -0.05 -0.07 0.06 0.24 0.21 -0.02 0.05 0.24 0.14 0.20 0.36 0.10 -0.11 -0.25 -0.08 -0.04 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