Gaussian 09 GINC-KIMIK2075 CBGUSER 000107067 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13098.inp" -scrdir="/scratch/" chk=000107067.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 000107067 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 8 13 14 32 5 7 9 15 6 7 8 16 6 10 17 11 18 19 20 9 21 22 23 12 24 25 12 26 27 14 28 29 30 31 1.4417 1.4479 1.4324 0.9815 1.5556 1.5578 1.5552 1.0947 1.5549 1.5553 1.5635 1.0932 1.5829 1.5476 1.1036 1.5078 1.1074 1.0951 1.098 1.5532 1.1044 1.1034 1.0981 1.5108 1.1036 1.1037 1.3398 1.0759 1.077 1.5307 1.1028 1.1044 1.1059 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 5 5 5 7 7 9 6 6 6 7 7 8 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 19 1 1 1 4 4 9 3 3 3 8 8 22 5 5 5 12 12 24 6 6 12 10 10 11 1 1 1 14 14 28 2 2 2 13 13 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 32 7 9 15 9 15 15 7 8 16 8 16 16 6 10 17 10 17 17 5 11 18 11 18 18 4 19 20 19 20 20 4 9 21 9 21 21 8 22 23 22 23 23 12 24 25 24 25 25 12 26 26 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 114.6409 109.8477 102.3002 107.3509 114.4074 101.5472 115.7981 113.9878 102.3834 107.7211 114.2511 100.0079 116.0646 114.7758 102.6971 114.7629 111.2182 105.5905 111.5909 110.5931 103.4029 114.1233 110.8063 104.5178 111.9178 111.6339 94.462 113.9929 113.4488 114.196 113.0359 107.5134 113.3588 104.8683 109.0378 103.8858 112.1256 113.3399 103.2377 112.6133 111.8925 110.6387 111.679 106.8709 104.9516 111.2874 112.1808 111.1046 111.0712 106.3501 112.0797 120.3735 127.5463 112.8546 119.7928 127.3525 103.8041 109.2056 109.5401 112.3955 111.7328 109.9559 110.8112 102.952 109.5349 112.1224 110.9454 110.1912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 13 13 13 8 8 8 32 32 32 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 6 6 6 17 17 17 4 4 5 5 18 18 1 1 1 4 4 4 21 21 21 5 5 24 24 25 25 6 6 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 9 21 14 28 29 13 30 31 6 10 17 6 10 17 6 10 17 4 19 20 4 19 20 4 19 20 8 22 23 8 22 23 8 22 23 5 11 18 5 11 18 5 11 18 3 19 20 3 19 20 3 19 20 1 9 21 1 9 21 1 9 21 4 11 18 4 11 18 4 11 18 12 24 25 12 24 25 12 24 25 12 26 12 26 12 26 3 22 23 3 22 23 3 22 23 11 27 11 27 11 27 10 27 10 27 2 30 31 2 30 31 2 30 31 -76.0925 171.2558 49.5715 -179.4085 -59.3397 61.133 64.2209 -175.7259 -58.5066 -35.5619 78.4749 -155.0409 70.8636 -175.0996 -48.6154 -161.5829 -47.5461 78.9381 55.1815 174.1754 -62.3138 -55.6783 63.3156 -173.1736 -179.7088 -60.7149 62.7959 -73.4212 45.935 166.346 33.5346 152.8908 -86.6981 158.7811 -81.8627 38.5484 33.8324 -79.0639 153.9015 -71.0565 176.0472 49.0126 160.1528 47.2565 -79.7781 -54.327 -173.1566 63.5065 56.4783 -62.3512 174.3119 -179.4633 61.7072 -61.6297 -44.0157 69.2308 -168.013 -150.5747 -37.3282 85.428 84.4758 -162.2777 -39.5215 1.064 120.7803 -118.2425 -119.5087 0.2076 121.1848 120.2832 -120.0005 0.9767 -112.9022 126.831 7.8109 -0.5679 -120.8347 120.1452 120.2926 0.0258 -118.9943 112.5193 -67.6992 0.2901 -179.9285 -120.8753 58.9061 121.5678 0.8575 -118.0535 2.3452 -118.3651 122.724 -119.6079 119.6818 0.7709 0.8038 -179.1425 121.1918 -58.7545 -120.6392 59.4144 -0.7033 179.2381 179.5345 -0.524 -95.728 149.8568 26.1773 146.3918 31.9766 -91.7029 22.2223 -92.1929 144.1276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6896 LenP2D= 23608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.17D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00317 0.00587 0.00904 0.00956 0.01070 0.01142 0.01237 0.01535 0.01777 0.02325 0.02461 0.02932 0.03062 0.03640 0.04004 0.04230 0.04480 0.04673 0.04805 0.04971 0.05101 0.05151 0.05254 0.05421 0.05494 0.05636 0.05693 0.05697 0.05762 0.05938 0.06158 0.06498 0.06752 0.06798 0.07114 0.07575 0.08125 0.08337 0.09322 0.09662 0.10341 0.10818 0.11012 0.11675 0.13046 0.13356 0.13722 0.15126 0.16000 0.16073 0.16818 0.18825 0.21443 0.21664 0.21953 0.22537 0.23053 0.24174 0.24817 0.25973 0.26857 0.26983 0.27168 0.28234 0.29465 0.30876 0.31321 0.32862 0.32920 0.33101 0.33117 0.33237 0.33274 0.33282 0.33290 0.33384 0.33894 0.33902 0.33998 0.34241 0.34266 0.34435 0.36206 0.36434 0.38686 0.39868 0.41967 0.50849 0.52959 RFO step: Lambda=-1.88248527D-06. 1 2 3 0.00153506 0.00000270 0.00000000 0.00000173 0.00000144 0.00000144 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 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 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 D114 D115 2.77763 2.78237 2.77096 1.87571 2.94560 2.94591 2.94556 2.08409 2.95937 2.94138 2.95463 2.08396 3.00358 2.95903 2.08735 2.86686 2.09075 2.08970 2.08449 2.95486 2.10231 2.08718 2.08653 2.87631 2.09345 2.09824 2.56798 2.07115 2.07118 2.88921 2.10286 2.09663 2.08449 2.09792 1.98804 1.85570 1.78150 1.89204 1.98349 1.76659 2.02773 1.98901 1.78450 1.89240 1.99162 1.74799 2.02375 1.99693 1.78998 2.00672 1.93049 1.85399 1.94858 1.92867 1.80209 2.00217 1.91808 1.81623 1.97011 1.94915 1.64962 1.97289 1.98806 1.97732 1.96649 1.90145 2.01882 1.89849 1.88740 1.80292 1.90884 1.94742 1.80624 1.96753 1.94532 1.91876 1.94201 1.88422 1.82601 1.95307 1.94650 1.94529 1.94293 1.85243 1.96621 2.13738 2.17959 1.96202 2.13980 2.18136 1.83886 1.92822 1.92481 1.94151 1.92577 1.90423 1.93527 1.84801 1.93494 1.93197 1.90751 1.90550 -1.19522 3.06939 0.95157 -3.13284 -1.03426 1.07230 0.88285 2.97931 -1.23931 -0.63919 1.36457 -2.71922 1.21628 -3.06314 -0.86375 -2.83631 -0.83255 1.36684 0.97841 3.03241 -1.06808 -0.97311 1.08089 -3.01960 -3.13695 -1.08295 1.09975 -1.28333 0.78891 2.91109 0.58244 2.65469 -1.50632 2.77241 -1.43853 0.68364 0.57847 -1.38558 2.68448 -1.25786 3.06128 0.84816 2.77754 0.81348 -1.39964 -0.94929 -2.99966 1.11483 0.99777 -1.05260 3.06189 -3.12724 1.10558 -1.06312 -0.86923 1.20285 -3.00467 -2.73087 -0.65879 1.41688 1.37557 -2.83553 -0.75986 0.03664 2.13313 -2.03356 -2.07560 0.02090 2.13739 2.10395 -2.08274 0.03376 -1.98930 2.18515 0.11303 -0.02290 -2.13163 2.07944 2.09355 -0.01517 -2.08729 1.94450 -1.20026 -0.01117 3.12725 -2.14159 0.99683 2.20011 0.09445 -1.99204 0.04635 -2.05931 2.13739 -2.00240 2.17513 0.08864 0.01729 -3.12193 2.13117 -1.00804 -2.08742 1.05655 -0.00382 3.13533 3.14104 -0.00300 -1.04499 -3.09068 1.09318 -3.13480 1.10270 -0.99662 1.03242 -1.01327 -3.11259 0.00004 0.00016 0.00009 0.00025 -0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00006 0.00010 -0.00001 -0.00003 -0.00005 0.00001 0.00008 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00009 0.00000 0.00001 0.00064 -0.00021 0.00013 -0.00004 0.00007 -0.00007 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00007 0.00000 -0.00006 0.00006 0.00019 -0.00019 -0.00003 0.00007 0.00000 -0.00004 -0.00006 0.00006 0.00002 -0.00008 0.00013 -0.00007 0.00001 0.00006 0.00003 -0.00004 0.00006 -0.00014 0.00006 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 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0.00095 0.00116 0.00075 0.00096 0.00140 0.00160 -0.00032 -0.00118 -0.00138 0.00032 -0.00054 -0.00074 -0.00038 -0.00123 -0.00143 -0.00125 -0.00074 -0.00153 -0.00102 -0.00148 -0.00097 0.00032 -0.00021 0.00011 -0.00042 0.00190 0.00119 0.00211 0.00153 0.00082 0.00174 0.00154 0.00083 0.00175 0.00007 0.00039 0.00022 0.00045 -0.00015 0.00026 -0.00018 0.00000 0.00001 -0.00034 0.00056 -0.00003 -0.00008 -0.00019 0.00003 0.00023 -0.00002 0.00001 0.00003 -0.00011 -0.00005 0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00014 -0.00001 0.00000 0.00150 -0.00050 0.00028 -0.00006 0.00013 -0.00020 -0.00013 0.00025 -0.00033 -0.00018 0.00041 0.00007 -0.00015 -0.00036 0.00074 0.00007 -0.00024 -0.00011 -0.00011 -0.00022 0.00013 -0.00023 0.00016 -0.00001 0.00015 0.00018 0.00011 0.00033 -0.00016 -0.00031 -0.00017 -0.00012 0.00011 0.00028 -0.00003 -0.00028 0.00002 -0.00048 -0.00036 -0.00005 0.00003 0.00061 0.00028 -0.00016 0.00053 -0.00058 0.00033 -0.00032 0.00019 -0.00001 -0.00010 0.00016 -0.00017 0.00001 0.00011 0.00005 -0.00042 0.00038 0.00000 -0.00037 0.00037 0.00062 -0.00103 0.00002 0.00055 0.00024 -0.00038 -0.00009 0.00053 0.00039 -0.00093 0.00075 -0.00069 0.00199 0.00250 0.00241 -0.00264 -0.00217 -0.00330 -0.00065 -0.00150 -0.00181 0.00082 0.00094 0.00106 0.00127 0.00139 0.00151 0.00066 0.00078 0.00090 0.00000 -0.00007 0.00029 0.00015 0.00009 0.00044 0.00000 -0.00006 0.00030 -0.00116 -0.00060 -0.00041 -0.00083 -0.00027 -0.00007 -0.00054 0.00002 0.00022 0.00112 0.00115 0.00102 0.00130 0.00133 0.00120 0.00077 0.00080 0.00066 -0.00046 -0.00051 -0.00030 0.00015 0.00010 0.00031 -0.00021 -0.00026 -0.00005 -0.00051 -0.00118 -0.00057 -0.00023 -0.00091 -0.00029 0.00013 -0.00055 0.00007 -0.00112 -0.00098 -0.00146 -0.00123 -0.00110 -0.00158 -0.00152 -0.00138 -0.00186 0.00139 0.00166 0.00148 0.00129 0.00157 0.00139 0.00147 0.00174 0.00156 0.00065 0.00077 0.00048 0.00060 0.00105 0.00117 0.00026 -0.00043 -0.00067 0.00099 0.00030 0.00006 0.00013 -0.00056 -0.00080 -0.00107 -0.00050 -0.00130 -0.00073 -0.00127 -0.00069 0.00038 -0.00022 0.00026 -0.00033 -0.00136 -0.00137 -0.00042 -0.00079 -0.00081 0.00015 -0.00085 -0.00086 0.00009 2.77770 2.78276 2.77118 1.87617 2.94545 2.94617 2.94538 2.08409 2.95938 2.94104 2.95519 2.08394 3.00351 2.95884 2.08738 2.86709 2.09073 2.08971 2.08451 2.95475 2.10226 2.08722 2.08651 2.87633 2.09347 2.09820 2.56784 2.07113 2.07118 2.89071 2.10237 2.09691 2.08443 2.09805 1.98784 1.85557 1.78175 1.89170 1.98332 1.76700 2.02780 1.98886 1.78414 1.89314 1.99169 1.74774 2.02364 1.99683 1.78976 2.00685 1.93026 1.85415 1.94857 1.92882 1.80227 2.00228 1.91841 1.81607 1.96979 1.94898 1.64950 1.97300 1.98833 1.97729 1.96622 1.90148 2.01834 1.89813 1.88734 1.80295 1.90945 1.94770 1.80608 1.96806 1.94475 1.91909 1.94169 1.88441 1.82600 1.95297 1.94666 1.94512 1.94294 1.85254 1.96626 2.13695 2.17996 1.96202 2.13943 2.18173 1.83948 1.92718 1.92483 1.94206 1.92601 1.90385 1.93518 1.84854 1.93533 1.93104 1.90827 1.90480 -1.19323 3.07189 0.95398 -3.13548 -1.03643 1.06900 0.88220 2.97782 -1.24112 -0.63837 1.36552 -2.71816 1.21755 -3.06175 -0.86224 -2.83565 -0.83177 1.36775 0.97841 3.03234 -1.06779 -0.97296 1.08097 -3.01915 -3.13694 -1.08301 1.10005 -1.28449 0.78831 2.91068 0.58162 2.65442 -1.50639 2.77187 -1.43851 0.68386 0.57960 -1.38443 2.68550 -1.25655 3.06261 0.84935 2.77831 0.81428 -1.39898 -0.94975 -3.00017 1.11453 0.99793 -1.05249 3.06221 -3.12745 1.10532 -1.06317 -0.86974 1.20167 -3.00524 -2.73110 -0.65969 1.41659 1.37570 -2.83607 -0.75980 0.03552 2.13215 -2.03502 -2.07683 0.01980 2.13582 2.10244 -2.08412 0.03190 -1.98791 2.18682 0.11452 -0.02161 -2.13006 2.08082 2.09502 -0.01343 -2.08573 1.94515 -1.19950 -0.01069 3.12784 -2.14054 0.99799 2.20037 0.09402 -1.99271 0.04734 -2.05901 2.13745 -2.00226 2.17457 0.08784 0.01622 -3.12243 2.12987 -1.00877 -2.08868 1.05586 -0.00344 3.13512 3.14130 -0.00333 -1.04635 -3.09205 1.09276 -3.13559 1.10189 -0.99648 1.03158 -1.01413 -3.11250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000644 0.000063 0.006753 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.558885e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 8 13 14 32 5 7 9 15 6 7 8 16 6 10 17 11 18 19 20 9 21 22 23 12 24 25 12 26 27 14 28 29 30 31 1.4699 1.4724 1.4663 0.9926 1.5587 1.5589 1.5587 1.1029 1.566 1.5565 1.5635 1.1028 1.5894 1.5659 1.1046 1.5171 1.1064 1.1058 1.1031 1.5636 1.1125 1.1045 1.1041 1.5221 1.1078 1.1103 1.3589 1.096 1.096 1.5289 1.1128 1.1095 1.1031 1.1102 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 8 14 5 5 5 7 7 9 6 6 6 7 7 8 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 19 1 1 1 4 4 9 3 3 3 8 8 22 5 5 5 12 12 24 6 6 12 10 10 11 1 1 1 14 14 28 2 2 2 13 13 30 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 32 7 9 15 9 15 15 7 8 16 8 16 16 6 10 17 10 17 17 5 11 18 11 18 18 4 19 20 19 20 20 4 9 21 9 21 21 8 22 23 22 23 23 12 24 25 24 25 25 12 26 26 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 113.9064 106.3238 102.0725 108.4058 113.6457 101.2183 116.1803 113.962 102.2445 108.4264 114.1115 100.1523 115.9524 114.4158 102.5581 114.9765 110.6087 106.2258 111.6453 110.5048 103.2523 114.7156 109.8981 104.0624 112.8789 111.6778 94.5162 113.0382 113.9072 113.2919 112.6718 108.9453 115.6699 108.7756 108.1399 103.2996 109.3686 111.5791 103.49 112.7314 111.4589 109.9369 111.2688 107.9578 104.6229 111.9029 111.526 111.4571 111.3217 106.1361 112.6558 122.4628 124.8811 112.4154 122.6018 124.9827 105.3589 110.4787 110.2836 111.2401 110.3383 109.1044 110.8829 105.8833 110.864 110.694 109.2925 109.1769 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 8 8 8 32 32 32 7 7 7 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 7 7 7 15 15 15 7 7 7 8 8 8 16 16 16 6 6 6 8 8 8 16 16 16 6 6 6 7 7 7 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 6 6 6 17 17 17 4 4 5 5 18 18 1 1 1 4 4 4 21 21 21 5 5 24 24 25 25 6 6 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 8 8 13 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 9 21 14 28 29 13 30 31 6 10 17 6 10 17 6 10 17 4 19 20 4 19 20 4 19 20 8 22 23 8 22 23 8 22 23 5 11 18 5 11 18 5 11 18 3 19 20 3 19 20 3 19 20 1 9 21 1 9 21 1 9 21 4 11 18 4 11 18 4 11 18 12 24 25 12 24 25 12 24 25 12 26 12 26 12 26 3 22 23 3 22 23 3 22 23 11 27 11 27 11 27 10 27 10 27 2 30 31 2 30 31 2 30 -68.4809 175.8632 54.521 -179.4983 -59.2585 61.4381 50.5833 170.7021 -71.0075 -36.623 78.1843 -155.7997 69.6877 -175.505 -49.489 -162.5088 -47.7015 78.3144 56.0589 173.7442 -61.1962 -55.7551 61.9302 -173.0103 -179.7337 -62.0485 63.0111 -73.5294 45.2013 166.793 33.3716 152.1023 -86.306 158.8476 -82.4217 39.17 33.144 -79.3881 153.8096 -72.0698 175.3982 48.5958 159.1412 46.6092 -80.1932 -54.3904 -171.8678 63.8751 57.1681 -60.3093 175.4336 -179.1776 63.345 -60.9121 -49.8034 68.9185 -172.1548 -156.4676 -37.7457 81.181 78.8144 -162.4637 -43.537 2.0992 122.2194 -116.5143 -118.9229 1.1974 122.4637 120.5477 -119.3321 1.9342 -113.9787 125.2001 6.4763 -1.3121 -122.1334 119.1429 119.9519 -0.8694 -119.5931 111.4119 -68.7699 -0.64 179.1782 -122.7042 57.1141 126.057 5.4116 -114.1353 2.6556 -117.9897 122.4634 -114.7289 124.6257 5.0788 0.9907 -178.8733 122.1073 -57.7567 -119.6003 60.5357 -0.2188 179.6414 179.9682 -0.1716 -59.8737 -177.083 62.6346 -179.6107 63.1801 -57.1024 59.1534 -58.0558 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 176.12719999999996 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.135980 0.000000 3.411343 6.074405 0.000000 2.512083 4.760510 2.285387 0.000000 3.426904 5.381381 1.555558 2.462551 0.000000 2.815969 4.353050 2.451059 1.554875 1.582887 0.000000 3.662704 6.224227 1.557842 1.555350 2.424691 2.423634 0.000000 1.441724 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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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85937 0.94102 0.91919 1.07169 1.23617 1.12476 0.24989 0.38816 0.37159 1.13230 0.85954 0.94476 0.88971 1.11271 1.04379 1.30312 0.33014 0.31881 0.49945 1.17437 0.81408 0.72651 0.58361 0.87875 0.87186 0.85289 0.15375 0.08510 0.05995 1.17436 0.81404 0.72585 0.59571 0.85074 0.85589 0.90506 0.06181 0.04859 0.23346 1.17436 0.81406 0.72317 0.58142 0.85444 0.85607 0.89574 0.00838 0.03682 0.17163 1.17433 0.81401 0.72489 0.59623 0.91136 0.86500 0.84730 0.12072 0.07527 0.00347 1.17430 0.81414 0.72164 0.65088 0.89009 0.90407 0.86457 0.18051 0.23375 0.10001 1.17446 0.81398 0.74302 0.56381 0.80635 0.85259 0.88258 0.03854 0.08374 0.09397 1.17428 0.81412 0.72432 0.64925 0.86397 0.91637 0.88716 0.09229 0.24778 0.17281 1.17427 0.81418 0.72766 0.64781 0.88919 0.89017 0.90131 0.14880 0.17096 0.17590 1.17443 0.81405 0.75728 0.47427 0.89567 0.84288 0.86625 0.06306 0.19874 0.21147 1.17447 0.81413 0.76034 0.47628 0.92229 0.83738 0.83241 0.13167 0.16626 0.11095 1.17440 0.81413 0.75110 0.59467 0.82324 0.92890 0.85101 0.06571 0.17217 0.08726 1.17439 0.81423 0.74841 0.59984 0.92912 0.73019 0.93984 0.17057 0.04486 0.19437 0.52258 0.23033 0.52271 0.21796 0.52088 0.24552 0.51532 0.25877 0.51875 0.25420 0.51654 0.23343 0.52235 0.24348 0.51171 0.25839 0.51917 0.24733 0.51500 0.26554 0.51407 0.26507 0.52355 0.22413 0.52312 0.23731 0.51834 0.29203 0.51474 0.26695 0.51561 0.27834 0.51152 0.27179 0.49282 0.16472 -1.4530 1.9055 0.6273 2.4770 -88.6594 -87.9358 -82.2159 7.7901 3.1149 1.5042 -2.3891 -1.6654 4.0545 7.7901 3.1149 1.5042 -42.3221 21.3121 -12.9632 -29.8445 35.0063 0.2586 -0.5191 -1.4690 -0.8039 4.3448 -2559.5769 -995.9045 -412.3668 203.0069 -5.9538 81.9274 -1.4038 -44.0830 -1.0436 -685.8072 -492.2147 -223.9529 2.1558 -19.4707 9.6506 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 0 176.12719999999996 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810948 0.000000 3.532535 5.814878 0.000000 2.568294 4.684810 2.288023 0.000000 3.605881 5.197399 1.558745 2.473851 0.000000 2.947221 4.293490 2.456284 1.566032 1.589427 0.000000 3.734714 6.088993 1.558908 1.556511 2.424112 2.430867 0.000000 1.469857 4.184168 2.451881 1.563522 3.009909 2.538690 2.392752 0.000000 2.466770 5.028347 1.558725 2.452426 2.528558 2.957094 2.409416 1.563643 0.000000 5.102515 6.424372 2.634918 3.534632 1.565854 2.523696 3.151894 4.439558 3.967771 0.000000 4.368192 5.266905 3.484820 2.596282 2.449402 1.517075 3.137523 3.928791 4.352834 2.395993 0.000000 5.333207 6.327504 3.558106 3.487635 2.443766 2.395075 3.469273 4.754329 4.769501 1.522075 1.358916 0.000000 1.472368 2.466971 4.745034 3.151933 4.713792 3.638766 4.563780 2.466247 3.818708 6.076031 4.788203 5.974146 0.000000 2.387025 1.466330 5.849031 4.497320 5.596255 4.611088 5.914832 3.749249 4.837875 6.955848 5.713498 6.874365 1.528903 0.000000 4.518039 6.800459 1.102855 3.340519 2.241639 3.453119 2.272343 3.436471 2.245490 2.862316 4.288546 4.051516 5.790838 6.859307 0.000000 3.049930 4.873251 3.339711 1.102786 3.462048 2.253797 2.267427 2.255256 3.449343 4.316463 2.834337 3.917063 3.116184 4.535370 4.344472 0.000000 3.588226 4.857037 2.204956 3.243236 1.104576 2.245338 3.381887 3.362120 2.687350 2.209909 3.208657 3.197288 4.810377 5.427413 2.716236 4.252180 0.000000 2.485723 3.241073 3.209519 2.203614 2.262236 1.106377 3.376556 2.679437 3.268266 3.313929 2.183023 3.165685 3.052368 3.744185 4.223712 2.732328 2.427261 0.000000 4.109321 6.691902 2.236580 2.237580 3.437206 3.444011 1.105821 2.646082 2.678732 4.181550 4.176236 4.527984 4.864221 6.295683 2.685631 2.691406 4.303477 4.293112 0.000000 4.659350 6.772060 2.245146 2.227793 2.701310 2.712948 1.103063 3.409247 3.427479 2.842881 2.849383 2.920052 5.375538 6.713375 2.702440 2.666579 3.785012 3.792438 1.797675 0.000000 2.101505 4.804902 3.184081 2.199084 4.013828 3.505861 2.797503 1.112493 2.227594 5.364744 4.765285 5.623120 2.664519 4.046983 4.034001 2.507172 4.431649 3.688247 2.607048 3.821901 0.000000 2.441718 4.604573 2.231593 3.188399 2.690882 3.261466 3.371634 2.200604 1.104490 4.182663 4.710500 5.090358 3.912303 4.606685 2.775633 4.195570 2.378973 3.277636 3.767924 4.306326 2.981396 0.000000 3.179089 5.858916 2.215402 3.233409 3.496980 3.991804 2.885516 2.217356 1.104146 4.810494 5.328594 5.684814 4.439102 5.478873 2.505326 4.109781 3.665351 4.346487 2.734035 3.918081 2.375091 1.786346 0.000000 5.713412 6.730940 3.417970 4.493654 2.230093 3.305479 4.191295 5.237384 4.621208 1.107808 3.162032 2.185764 6.741691 7.442059 3.483916 5.308192 2.366084 3.854878 5.201611 3.938344 6.228708 4.602007 5.467699 0.000000 5.713954 7.345264 2.662245 3.910284 2.227249 3.282524 3.071041 4.814430 4.181088 1.110340 3.147171 2.185993 6.735180 7.743619 2.530058 4.677254 2.960264 4.210404 3.937382 2.583162 5.602774 4.560911 4.823757 1.773076 0.000000 4.784739 5.354905 4.442531 3.089418 3.505903 2.299496 3.848259 4.468873 5.171427 3.450107 1.096005 2.179761 4.876074 5.762877 5.296535 2.931065 4.214132 2.683306 4.777702 3.515849 5.184503 5.559075 6.128137 4.157933 4.143922 0.000000 6.395086 7.232776 4.553117 4.470080 3.497888 3.448808 4.362898 5.810434 5.835577 2.305571 2.180770 1.096024 6.951590 7.829994 4.924746 4.760456 4.196363 4.159913 5.360011 3.627408 6.635287 6.169043 6.715793 2.690601 2.704589 2.614078 0.000000 2.133682 3.438059 5.178132 3.558503 5.431179 4.407403 4.821446 2.738395 4.143047 6.805411 5.539776 6.722265 1.112786 2.192842 6.173950 3.368473 5.621791 4.004893 4.873706 5.682918 2.458336 4.396994 4.520117 7.556046 7.341915 5.592521 7.692112 0.000000 2.128719 2.727197 4.784048 2.836491 4.562407 3.214437 4.369360 2.750810 4.194667 5.736990 4.089338 5.374721 1.109489 2.178911 5.879043 2.532153 4.821406 2.678843 4.787434 4.997401 3.044987 4.417292 4.933696 6.452896 6.429523 3.987088 6.268707 1.810364 0.000000 3.367036 2.062086 6.783578 5.201055 6.496986 5.355620 6.683069 4.613087 5.832694 7.779008 6.286999 7.527919 2.178582 1.103065 7.825126 5.029663 6.397341 4.493028 7.032744 7.417444 4.783797 5.678235 6.452706 8.291260 8.582774 6.154742 8.417074 2.562366 2.514158 0.000000 2.640143 2.131230 6.124944 5.070770 6.040031 5.279816 6.348925 4.020350 4.903004 7.496096 6.524702 7.604942 2.166010 1.110171 7.050696 5.235751 5.759238 4.460328 6.625240 7.251711 4.209372 4.552625 5.383565 7.942119 8.231581 6.692260 8.610067 2.505549 3.092544 1.803816 0.000000 2.330568 0.992586 5.019442 4.201176 4.378523 3.690065 5.480439 3.647211 4.259290 5.651918 4.795299 5.732973 2.542719 1.988343 5.955384 4.600667 3.939793 2.656242 6.133190 6.185387 4.418985 3.736389 5.134886 5.913401 6.561454 5.075930 6.688680 3.577963 2.874791 2.866834 2.433710 0.000000 1.1774442 0.4612272 0.3940261 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6880 LenP2D= 23511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.20D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.376321835676 -617.437972124449 -0.061650288774 -617.641420485135 -0.203448360686 -617.645237828868 -0.003817343733 -617.649469201466 -0.004231372597 -617.649769763766 -0.000300562300 -617.649801459347 -0.000031695582 -617.649805914881 -0.000004455533 -617.649876748656 -0.000070833775 -617.649876972160 -0.000000223505 -617.649877002670 -0.000000030509 -617.649877065507 -0.000000062837 -617.649877067785 -0.000000002279 -617.649877067885 -0.000000000099 -617.649877067905 -0.000000000020 -617.649877067926 -0.000000000022 -617.649877068 16 6.150565103595e+02 -3.359893930749e+03 1.167204143147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.71645167e-01 7.49676371e-01 2.46788771e-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 8 8 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 0.004871240 0.000483844 -0.009998028 0.000388733 -0.027033314 -0.001622140 0.004748905 0.000611315 0.000736122 -0.001153785 0.008784722 -0.000864786 0.000819179 0.001826956 0.000313315 0.003554184 0.000402454 -0.002445240 -0.001531704 -0.005562993 -0.003011020 -0.004481794 -0.004072838 -0.007931900 -0.007536840 0.005503966 0.000708314 -0.002034807 -0.001135373 -0.004545588 0.012808854 0.005618362 -0.000483366 -0.011956579 0.002139304 -0.008484941 0.005275827 0.004380574 -0.007576893 0.011120182 0.001943562 0.009289057 -0.004067063 0.001839579 -0.003030227 0.001697736 -0.001591546 0.005868895 0.000636214 0.001415572 -0.000106964 0.000123079 0.001181037 0.001385978 0.002922465 0.006542426 0.001790327 -0.002837611 -0.003018194 0.000877431 -0.001036217 0.003432147 0.004255297 0.000897687 -0.001996458 0.001226943 -0.001348378 0.004597941 0.001654874 -0.002007886 -0.001189808 -0.002448416 -0.002760809 0.002823697 0.000144137 0.000635730 -0.009759499 0.010313710 -0.008527376 -0.009644456 0.005568784 0.003074115 0.003495634 0.004697478 0.005172814 -0.004138974 0.004255539 -0.001593431 0.004692403 -0.000534189 0.000568618 0.008177480 0.003461040 -0.006441284 -0.000749523 -0.003463542 0.027033314 0.005469685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.659425110579 -617.661481140028 -0.002056029449 -617.661446325364 0.000034814664 -617.661510468365 -0.000064143001 -617.661510918892 -0.000000450527 -617.661633560495 -0.000122641604 -617.661633706929 -0.000000146434 -617.661633793688 -0.000000086759 -617.661633944150 -0.000000150462 -617.661633951172 -0.000000007022 -617.661633951479 -0.000000000307 -617.661633951522 -0.000000000043 -617.661633951508 0.000000000014 -617.661633952 13 6.145147103488e+02 -3.345389716921e+03 1.160240231915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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2.696115 2.737606 2.835703 2.856667 2.804831 2.839380 2.846964 2.782743 2.807460 2.911697 2.954438 3.060287 3.171321 4.735508 5.142176 57.408115 57.405875 57.412919 57.410792 57.387150 57.417021 57.401608 57.410325 57.372442 57.376031 57.385411 57.388314 105.852692 105.843856 6.145147103488D+02 PT1460.500S Wed Oct 4 14:53:50 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 26 27 28 29 30 31 32 O O 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 -0.294190 -0.434339 -0.200868 -0.265520 -0.116101 -0.132573 -0.533968 -0.053042 -0.542361 -0.540254 -0.298096 -0.226184 -0.262586 -0.345830 0.247094 0.259334 0.233599 0.225903 0.227048 0.250027 0.234168 0.229904 0.233501 0.219456 0.220860 0.252323 0.239566 0.189629 0.218305 0.206047 0.216690 0.342456 0.00000 -9.90134 -9.89982 -9.89612 -9.89581 -9.89383 -9.89192 -9.89104 -9.89098 -9.89091 -0.93961 -0.91081 -0.79915 -0.73595 -0.68085 -0.66448 -0.63668 -0.61678 -0.60599 -0.55363 -0.51633 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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 -18.76717 -18.74683 -9.94914 -9.94461 -9.94021 -9.90134 -9.89982 -9.89612 -9.89581 -9.89383 -9.89192 -9.89104 -9.89098 -9.89091 -0.93961 -0.91081 -0.79915 -0.73595 -0.68085 -0.66448 -0.63668 -0.61678 -0.60599 -0.55363 -0.51633 -0.50383 -0.48331 -0.46831 -0.45443 -0.44262 -0.43911 -0.43730 -0.41190 -0.40144 -0.37252 -0.36457 -0.35610 -0.34778 -0.33982 -0.32115 -0.31881 -0.31107 -0.30966 -0.29759 -0.29123 -0.27726 -0.27121 -0.26863 -0.26599 -0.25921 -0.21539 -0.20805 -0.19977 -0.01321 0.03748 0.07559 0.08214 0.09228 0.09840 0.10393 0.10827 0.11176 0.12224 0.12546 0.13043 0.13404 0.13636 0.14152 0.15003 0.15374 0.15962 0.16145 0.16599 0.17929 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85938 0.93959 0.93114 1.06493 1.23755 1.11042 0.27336 0.40101 0.36930 1.13237 0.85949 0.94741 0.90674 1.14943 1.11805 1.16636 0.36754 0.41240 0.38867 1.17439 0.81409 0.72616 0.58537 0.87480 0.87031 0.85214 0.15390 0.07908 0.05922 1.17438 0.81404 0.72514 0.59929 0.84881 0.85357 0.90017 0.05832 0.04557 0.23334 1.17439 0.81407 0.72298 0.58864 0.84600 0.85259 0.89680 0.00946 0.03826 0.17382 1.17435 0.81404 0.72389 0.60516 0.90923 0.86332 0.84445 0.12389 0.07156 0.01029 1.17432 0.81415 0.72086 0.65639 0.88783 0.89959 0.86345 0.18373 0.23203 0.09669 1.17450 0.81399 0.74138 0.57174 0.78735 0.85166 0.88293 0.03216 0.08129 0.09618 1.17430 0.81415 0.72336 0.65363 0.85854 0.91470 0.88659 0.09127 0.25570 0.17000 1.17430 0.81420 0.72677 0.65758 0.88166 0.88783 0.89547 0.14800 0.17430 0.17271 1.17448 0.81408 0.75739 0.49060 0.89256 0.83176 0.85514 0.05483 0.20073 0.21241 1.17451 0.81417 0.75957 0.49178 0.91705 0.82582 0.82601 0.11893 0.17086 0.11800 1.17442 0.81417 0.74734 0.59760 0.84200 0.91615 0.83034 0.07798 0.14872 0.10348 1.17440 0.81423 0.74436 0.60838 0.89191 0.83566 0.86114 0.11780 0.12254 0.15581 0.51905 0.23803 0.51873 0.22966 0.52027 0.25229 0.51463 0.24503 0.51473 0.26492 0.51394 0.23477 0.51895 0.25720 0.51114 0.26334 0.51630 0.24714 0.51313 0.26670 0.51144 0.27072 0.51513 0.24594 0.51453 0.25612 0.51236 0.30122 0.51395 0.27405 0.51494 0.27772 0.51255 0.28754 0.48260 0.16611 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 O O 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 -0.319049 -0.448462 -0.189440 -0.252629 -0.116997 -0.140176 -0.529038 -0.033173 -0.542232 -0.532825 -0.283969 -0.216694 -0.252203 -0.326242 0.242920 0.251615 0.227444 0.240331 0.220351 0.251296 0.223853 0.225515 0.236558 0.220174 0.217838 0.238929 0.229348 0.186414 0.212002 0.207340 0.199912 0.351286 0.00000 -4.99821411e-01 9.36144482e-01 6.01701657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2704 2.3794 1.5294 3.1008 -85.9733 -89.2290 -82.0037 7.1260 7.4085 -1.5743 -0.2380 -3.4937 3.7317 7.1260 7.4085 -1.5743 -26.2022 26.4454 -7.4674 -27.3969 25.0137 20.3075 -0.8062 -1.3871 8.7225 -5.3716 -2587.7554 -953.5579 -433.4038 121.9385 73.9721 50.9095 -15.7516 -24.6571 5.4664 -664.2704 -517.7202 -221.1197 -38.1141 8.2912 5.5448 0 -617.661634 5.103E-9 1.132E-4 -0.1769252,-2.5974829,2.7744081,5.2979733,5.5080509,-1.1704216 C01 [X(C12H18O2)] -0.4998214 0.9361445 0.6017017 @ -0.000057445 0.000228860 -0.000086321 0.000155903 -0.000210259 0.000108273 0.000113053 0.000024355 0.000068112 -0.000088633 -0.000176211 -0.000023498 -0.000092636 -0.000082879 -0.000017742 0.000065278 0.000142738 0.000077722 0.000016756 -0.000010561 0.000036671 -0.000048637 0.000308195 0.000136949 0.000021508 -0.000167405 -0.000162061 0.000015245 0.000081064 -0.000019208 -0.000207982 -0.000099167 -0.000076676 0.000123881 -0.000022983 0.000100011 -0.000148475 0.000093441 0.000379366 0.000374809 -0.000232527 -0.000371133 0.000000055 -0.000006471 -0.000015423 0.000004588 0.000011270 -0.000004278 0.000029529 0.000039434 -0.000007897 -0.000028252 -0.000029427 -0.000048782 0.000003451 0.000002873 0.000014698 0.000015504 -0.000033693 0.000031137 0.000024790 0.000006520 -0.000033068 0.000017785 0.000019312 -0.000009538 -0.000046698 -0.000004152 0.000059307 0.000026676 -0.000029967 -0.000007526 -0.000003443 -0.000020194 -0.000006524 0.000057925 0.000029123 0.000004929 -0.000035180 0.000012843 -0.000049075 -0.000189923 -0.000086658 -0.000122690 -0.000082063 -0.000016542 0.000135055 -0.000000009 0.000116479 0.000013265 0.000154892 -0.000006398 0.000002484 -0.000192252 0.000118988 -0.000106537 176.12719999999996 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000107067 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13629.inp" -scrdir="/scratch/" chk=000107067-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 000107067 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 16 16 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 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 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 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 (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| 0.000395 0.000118 0.027815 0.008927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.650068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.9731343044 176 408 176 53 53 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 32 32 32 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 0 176.12719999999996 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810947 0.000000 3.532535 5.814878 0.000000 2.568294 4.684810 2.288022 0.000000 3.605881 5.197400 1.558745 2.473850 0.000000 2.947221 4.293489 2.456284 1.566032 1.589427 0.000000 3.734714 6.088993 1.558908 1.556511 2.424112 2.430867 0.000000 1.469857 4.184168 2.451881 1.563522 3.009909 2.538690 2.392752 0.000000 2.466769 5.028347 1.558725 2.452426 2.528559 2.957094 2.409416 1.563643 0.000000 5.102515 6.424372 2.634918 3.534632 1.565854 2.523697 3.151894 4.439559 3.967771 0.000000 4.368192 5.266904 3.484821 2.596281 2.449402 1.517075 3.137523 3.928791 4.352834 2.395994 0.000000 5.333207 6.327504 3.558107 3.487635 2.443766 2.395076 3.469273 4.754330 4.769502 1.522076 1.358917 0.000000 1.472368 2.466970 4.745033 3.151933 4.713792 3.638765 4.563779 2.466247 3.818708 6.076030 4.788202 5.974145 0.000000 2.387025 1.466329 5.849031 4.497321 5.596255 4.611088 5.914833 3.749249 4.837875 6.955849 5.713498 6.874366 1.528904 0.000000 4.518038 6.800459 1.102854 3.340518 2.241638 3.453119 2.272343 3.436471 2.245490 2.862315 4.288546 4.051515 5.790838 6.859307 0.000000 3.049930 4.873251 3.339712 1.102786 3.462048 2.253797 2.267427 2.255256 3.449344 4.316464 2.834338 3.917063 3.116184 4.535370 4.344472 0.000000 3.588226 4.857038 2.204957 3.243236 1.104577 2.245338 3.381887 3.362120 2.687350 2.209909 3.208657 3.197288 4.810377 5.427413 2.716235 4.252181 0.000000 2.485722 3.241073 3.209519 2.203614 2.262236 1.106377 3.376556 2.679437 3.268266 3.313929 2.183023 3.165685 3.052367 3.744185 4.223711 2.732328 2.427261 0.000000 4.109321 6.691901 2.236580 2.237580 3.437206 3.444011 1.105821 2.646082 2.678732 4.181551 4.176236 4.527985 4.864220 6.295683 2.685632 2.691406 4.303478 4.293111 0.000000 4.659350 6.772060 2.245146 2.227793 2.701310 2.712948 1.103063 3.409247 3.427479 2.842881 2.849383 2.920052 5.375538 6.713376 2.702441 2.666580 3.785012 3.792438 1.797676 0.000000 2.101505 4.804902 3.184080 2.199084 4.013828 3.505860 2.797503 1.112493 2.227594 5.364744 4.765285 5.623120 2.664519 4.046983 4.034001 2.507172 4.431649 3.688247 2.607048 3.821902 0.000000 2.441717 4.604573 2.231593 3.188399 2.690883 3.261466 3.371634 2.200604 1.104490 4.182663 4.710500 5.090358 3.912303 4.606685 2.775633 4.195570 2.378973 3.277635 3.767924 4.306326 2.981396 0.000000 3.179089 5.858916 2.215401 3.233409 3.496980 3.991804 2.885516 2.217356 1.104145 4.810494 5.328594 5.684814 4.439101 5.478873 2.505326 4.109781 3.665351 4.346487 2.734035 3.918082 2.375091 1.786345 0.000000 5.713412 6.730941 3.417970 4.493654 2.230094 3.305479 4.191295 5.237384 4.621208 1.107807 3.162032 2.185764 6.741691 7.442059 3.483915 5.308193 2.366084 3.854878 5.201611 3.938344 6.228707 4.602007 5.467699 0.000000 5.713954 7.345263 2.662245 3.910283 2.227249 3.282524 3.071041 4.814430 4.181088 1.110339 3.147171 2.185992 6.735179 7.743619 2.530058 4.677254 2.960264 4.210403 3.937382 2.583161 5.602774 4.560911 4.823757 1.773076 0.000000 4.784740 5.354906 4.442531 3.089418 3.505903 2.299496 3.848259 4.468873 5.171427 3.450108 1.096005 2.179761 4.876074 5.762878 5.296535 2.931066 4.214132 2.683307 4.777702 3.515849 5.184503 5.559076 6.128137 4.157933 4.143921 0.000000 6.395086 7.232776 4.553117 4.470080 3.497887 3.448808 4.362898 5.810433 5.835577 2.305571 2.180770 1.096024 6.951590 7.829995 4.924745 4.760456 4.196363 4.159913 5.360011 3.627407 6.635287 6.169043 6.715792 2.690601 2.704588 2.614078 0.000000 2.133682 3.438058 5.178132 3.558503 5.431179 4.407403 4.821447 2.738395 4.143047 6.805412 5.539775 6.722265 1.112786 2.192841 6.173950 3.368474 5.621791 4.004892 4.873706 5.682919 2.458337 4.396994 4.520117 7.556046 7.341915 5.592521 7.692112 0.000000 2.128719 2.727197 4.784047 2.836491 4.562406 3.214436 4.369360 2.750809 4.194667 5.736990 4.089338 5.374721 1.109488 2.178911 5.879043 2.532153 4.821406 2.678843 4.787434 4.997401 3.044987 4.417291 4.933696 6.452897 6.429523 3.987089 6.268707 1.810364 0.000000 3.367036 2.062086 6.783578 5.201055 6.496986 5.355620 6.683069 4.613087 5.832694 7.779009 6.286999 7.527919 2.178583 1.103065 7.825126 5.029664 6.397342 4.493028 7.032743 7.417444 4.783797 5.678236 6.452706 8.291261 8.582774 6.154743 8.417074 2.562366 2.514158 0.000000 2.640142 2.131230 6.124944 5.070770 6.040031 5.279815 6.348925 4.020350 4.903004 7.496096 6.524702 7.604942 2.166010 1.110170 7.050696 5.235751 5.759238 4.460327 6.625239 7.251711 4.209372 4.552625 5.383564 7.942119 8.231580 6.692260 8.610067 2.505548 3.092543 1.803816 0.000000 2.330567 0.992586 5.019441 4.201175 4.378523 3.690065 5.480439 3.647211 4.259290 5.651918 4.795298 5.732973 2.542718 1.988343 5.955383 4.600667 3.939792 2.656242 6.133189 6.185387 4.418984 3.736389 5.134885 5.913401 6.561454 5.075930 6.688680 3.577962 2.874791 2.866834 2.433710 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:12,10,11,14,13,7,9,3,5,6,4,8,2,1/CRV:1.3,3.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s4;s3s8;s5;s6;s10s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1774442 0.4612272 0.3940261 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= 7260 NPrTT= 36394 LenC2= 6880 LenP2D= 23511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.20D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 176 176 176 176 176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.404395719991 -617.460825021476 -0.056429301485 -617.652115096429 -0.191290074953 -617.656492435526 -0.004377339098 -617.661178326548 -0.004685891022 -617.661539869580 -0.000361543032 -617.661583468838 -0.000043599257 -617.661588384931 -0.000004916093 -617.661636787152 -0.000048402221 -617.661637066325 -0.000000279173 -617.661637090632 -0.000000024307 -617.661637182891 -0.000000092259 -617.661637185955 -0.000000003064 -617.661637186098 -0.000000000143 -617.661637186200 -0.000000000102 -617.661637186203 -0.000000000002 -617.661637186 16 6.145147234539e+02 -3.345389753303e+03 1.160240258358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 1.62D+02 7.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 5.11D+01 2.44D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.44D-01 3.92D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 3.49D-05 4.63D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 3.56D-09 5.66D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 3.85D-13 6.64D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.96D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.753 4.350 119.008 9.194 -3.131 108.244 234.171 1.943 190.115 23.160 -3.824 191.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1719.900S Wed Oct 4 15:01:09 2017 -18.76717 -18.74683 -9.94913 -9.94460 -9.94021 -9.90134 -9.89983 -9.89612 -9.89582 -9.89383 -9.89193 -9.89105 -9.89098 -9.89090 -0.93960 -0.91081 -0.79916 -0.73595 -0.68085 -0.66448 -0.63668 -0.61678 -0.60598 -0.55363 -0.51633 -0.50383 -0.48332 -0.46830 -0.45442 -0.44262 -0.43911 -0.43730 -0.41190 -0.40144 -0.37252 -0.36457 -0.35610 -0.34778 -0.33982 -0.32115 -0.31881 -0.31107 -0.30966 -0.29759 -0.29123 -0.27726 -0.27121 -0.26863 -0.26600 -0.25921 -0.21539 -0.20805 -0.19977 -0.01321 0.03749 0.07559 0.08215 0.09228 0.09840 0.10393 0.10827 0.11176 0.12225 0.12546 0.13043 0.13404 0.13636 0.14152 0.15004 0.15374 0.15962 0.16145 0.16599 0.17929 0.18538 0.18900 0.19567 0.19747 0.20671 0.21495 0.21868 0.23071 0.23620 0.25021 0.26538 0.27729 0.28136 0.29480 0.30503 0.30999 0.32232 0.32390 0.32796 0.33775 0.34311 0.35068 0.35630 0.36394 0.37610 0.38087 0.40306 0.40560 0.41956 0.42666 0.43707 0.44122 0.44503 0.45049 0.46053 0.46663 0.47193 0.49673 0.50705 0.52042 0.52708 0.53758 0.55368 0.57234 0.60339 0.62287 0.65408 0.66086 0.67920 0.69240 0.72564 0.76839 0.77454 0.82470 0.85706 0.85843 0.89533 0.91297 0.92609 0.95276 0.95805 0.98070 0.99013 1.01708 1.04241 1.04719 1.05990 1.07095 1.07530 1.10443 1.10970 1.13166 1.13758 1.14810 1.16165 1.18666 1.20638 1.21729 1.26370 1.27302 1.29758 1.31871 1.39123 1.42329 1.50194 1.50399 1.64379 1.81074 22.40483 22.47557 22.50792 22.56460 22.59517 22.62383 22.63498 22.65294 22.68561 22.69061 22.70012 22.72811 41.48776 41.56090 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 O O 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 -0.319098 -0.448469 -0.189515 -0.252549 -0.117077 -0.140204 -0.529045 -0.033090 -0.542229 -0.532789 -0.283922 -0.216702 -0.252146 -0.326229 0.242946 0.251578 0.227465 0.240316 0.220358 0.251299 0.223842 0.225514 0.236555 0.220173 0.217839 0.238922 0.229347 0.186408 0.211972 0.207334 0.199910 0.351286 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 O O C C C C C C C C C C C C -0.319098 -0.097183 0.053431 -0.000970 0.110388 0.100111 -0.057389 0.190752 -0.080160 -0.094777 -0.045000 0.012646 0.146234 0.081015 0.00000 -5.04841295e-01 9.30428567e-01 6.06312841e-01 1.47753231e+02 4.35002183e+00 1.19007957e+02 9.19416516e+00 -3.13108861e+00 1.08244083e+02 -16.9428 0.0002 0.0005 0.0006 6.6832 14.3452 33.6499 44.7588 80.0851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3627 44.3158 79.9644 107.9067 152.0842 194.2705 227.5970 261.8680 270.5679 358.4236 378.8806 418.6049 439.8851 459.9729 486.1593 526.0417 575.8493 678.2738 716.3544 743.8074 771.4710 781.0917 794.0597 815.1511 851.1231 862.0930 872.9748 911.2331 924.6856 941.1090 945.5848 957.2373 964.5881 965.5830 988.2391 1008.8057 1022.8187 1033.9175 1042.7556 1053.8708 1065.7182 1090.1257 1094.8063 1100.8856 1111.3596 1130.1128 1151.0522 1159.6265 1188.3967 1190.6080 1203.3500 1210.7233 1246.2284 1252.8486 1266.7084 1270.5691 1284.1957 1289.2105 1299.7365 1305.9888 1316.9746 1327.1435 1330.9225 1342.1921 1374.8894 1385.3046 1460.6502 1460.8240 1464.1824 1467.2650 1478.6843 1631.1221 2935.0200 2941.0363 2959.3779 2968.9197 3001.1648 3004.8403 3006.2174 3008.5452 3012.9943 3034.2987 3051.9210 3062.9012 3076.4294 3079.9767 3080.6251 3125.5502 3160.5236 3541.8403 5.6556 3.6131 2.7850 3.8626 2.9792 3.3834 4.3001 2.4801 2.5562 2.4120 2.3651 2.5073 2.6097 1.2265 2.2043 4.3078 3.3931 1.9701 2.1408 3.3061 2.9158 3.3245 3.1008 2.9268 2.2384 2.7112 2.3747 2.3139 2.6258 1.8487 1.4128 1.7352 2.1585 1.9667 2.2356 2.0283 2.6764 1.6842 1.8060 2.9961 2.4688 1.7659 1.4374 1.2227 1.1256 1.5747 1.4181 1.5555 1.2025 1.4429 1.5606 1.2814 1.5297 1.4743 1.3482 1.3907 1.4999 1.5021 1.5021 1.4692 1.5502 1.2242 1.3279 1.7419 1.3546 1.2904 1.0859 1.0936 1.0867 1.0863 1.0926 6.2980 1.0628 1.0800 1.0621 1.0700 1.0896 1.0930 1.0960 1.0632 1.0617 1.0884 1.0873 1.0924 1.1033 1.0972 1.1041 1.0854 1.1064 1.0652 0.0037 0.0042 0.0105 0.0265 0.0406 0.0752 0.1312 0.1002 0.1103 0.1826 0.2000 0.2589 0.2975 0.1529 0.3070 0.7023 0.6629 0.5340 0.6473 1.0777 1.0224 1.1950 1.1520 1.1458 0.9554 1.1872 1.0663 1.1320 1.3228 0.9647 0.7443 0.9368 1.1833 1.0804 1.2864 1.2162 1.6497 1.0607 1.1570 1.9605 1.6520 1.2365 1.0151 0.8731 0.8191 1.1849 1.1070 1.2324 1.0006 1.2051 1.3314 1.1067 1.3998 1.3635 1.2746 1.3227 1.4574 1.4709 1.4950 1.4765 1.5842 1.2704 1.3858 1.8488 1.5086 1.4591 1.3650 1.3750 1.3727 1.3779 1.4076 9.8724 5.3939 5.5040 5.4804 5.5567 5.7824 5.8144 5.8357 5.6697 5.6787 5.9043 5.9666 6.0380 6.1522 6.1323 6.1738 6.2471 6.5113 7.8730 0.7823 1.8848 0.6347 2.7697 1.3819 4.4260 6.4135 0.0423 1.4280 3.7607 6.3073 11.9809 2.9349 210.9064 3.3289 0.3880 7.9854 30.6798 19.3642 8.8959 3.2182 2.4034 4.6137 5.4267 4.1393 14.8937 11.2252 4.3851 2.3984 1.6864 3.0756 8.9868 11.5158 7.4453 15.4226 27.5175 60.5312 0.6358 10.3828 44.3931 48.2186 7.5878 10.7792 1.4696 4.5131 22.2350 11.1065 5.9865 5.7115 7.7617 3.7458 13.0583 3.8914 5.2122 0.4777 2.7102 2.3709 1.4803 2.0558 3.4152 3.7275 19.5340 24.7097 1.8429 5.0702 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