Gaussian 09 GINC-KIMIK2065 CBGUSER 000094021 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,9,8,7,12,10,14,6,5,4,3,2,1/CRV:9.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;;s5s6;s4;s6s8;s6;s4;s2s10;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15287.inp" -scrdir="/scratch/" chk=000094021.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094021 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 4 5 12 14 14 5 8 11 7 16 7 9 10 17 18 19 9 20 21 22 23 12 13 24 25 26 27 28 29 30 31 32 15 33 34 35 1.4286 1.4415 1.4216 1.3676 1.2237 1.505 1.493 1.487 1.4966 1.081 1.5369 1.5362 1.5277 1.0994 1.0952 1.0971 1.5295 1.0963 1.0973 1.0934 1.0976 1.5311 1.5301 1.0983 1.0955 1.095 1.0949 1.098 1.0948 1.0941 1.0952 1.0961 1.4987 1.0929 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 1 5 5 8 1 1 4 4 7 7 7 7 9 9 10 5 5 5 6 6 18 4 4 4 9 9 20 6 6 6 8 8 22 6 6 6 12 12 13 4 4 4 25 25 26 2 2 2 10 10 28 10 10 10 30 30 31 2 2 3 14 14 14 33 33 34 2 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 8 11 8 11 11 7 16 7 16 16 9 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 13 24 13 24 24 25 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 3 15 15 33 34 35 34 35 35 115.8081 115.6721 112.7843 120.4355 118.5936 116.6626 113.3991 117.1193 121.2699 120.6203 113.9153 110.6585 110.3934 108.0463 110.7555 107.3956 109.4983 112.4655 106.6191 109.3058 110.1978 110.9155 107.1099 113.3713 109.9649 108.6776 109.2496 108.5628 106.793 111.1999 112.4619 109.7312 106.6137 109.7305 106.9632 110.4125 110.3274 109.6346 111.3659 107.3826 107.6209 112.2033 110.6271 110.3852 107.6464 107.6875 108.1387 109.912 108.432 110.6782 108.7129 112.3202 106.6427 111.8835 111.9573 110.4666 108.6551 106.0535 107.5595 126.0479 109.8965 124.0556 109.8023 109.7905 109.3822 110.644 108.5916 108.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 8 8 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 16 16 16 9 9 9 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 9 9 9 17 17 17 4 4 4 20 20 20 21 21 21 6 6 6 13 13 13 24 24 24 6 6 6 12 12 12 24 24 24 2 2 2 3 3 3 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 14 14 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 10 28 29 3 15 7 16 7 16 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 8 22 23 8 22 23 8 22 23 12 13 24 12 13 24 12 13 24 6 22 23 6 22 23 6 22 23 2 28 29 2 28 29 2 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 -179.9993 61.2892 -55.3562 -0.005 179.9766 3.7147 -151.8701 159.6371 4.0523 49.8143 -72.8085 170.6222 -17.5832 -140.2059 103.2248 -173.9526 63.4247 -53.1446 -38.715 81.5158 -158.8313 27.0123 147.2432 -93.1039 -176.167 -55.9361 63.7168 -84.8631 154.2513 38.7912 -19.2906 -140.1761 104.3637 137.8099 16.9243 -98.5359 48.5431 167.3525 -74.2105 171.5152 -69.6754 48.7616 -68.7722 50.0372 168.4741 -64.1398 176.3745 57.448 173.0985 53.6128 -65.3137 53.5747 -65.911 175.1625 56.0484 179.5812 -62.0648 178.9639 -57.5034 60.8506 -62.7836 60.7491 179.1031 47.24 170.1543 -74.3482 170.2578 -66.8278 48.6696 -73.6328 49.2816 164.779 60.8627 179.4012 -62.8275 -62.0665 56.4721 174.2434 -179.6526 -61.114 56.6573 74.5179 -47.7314 -167.5778 -162.5042 75.2464 -44.5999 -45.0624 -167.3117 72.8419 60.9958 -60.8615 -179.9334 -119.0221 119.1206 0.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7852 LenP2D= 25937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.45D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00051183 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 2.87970 2.87659 2.82842 2.64275 2.36573 2.84052 2.88180 2.86769 2.87898 2.07886 2.94150 2.93010 2.95161 2.09890 2.09094 2.09753 2.91892 2.09383 2.09732 2.08811 2.09318 2.90497 2.92676 2.10376 2.08519 2.08959 2.09110 2.08828 2.08629 2.08446 2.08832 2.08986 2.86080 2.08155 2.08912 2.07861 2.02753 1.98394 1.99350 2.06273 2.09951 2.03897 2.02304 1.94837 2.14355 2.04516 2.02052 1.91939 1.94686 1.88220 1.95897 1.88115 1.87184 2.00089 1.88888 1.87458 1.91066 1.91819 1.86559 1.96886 1.90029 1.88775 1.92395 1.91456 1.86519 1.94396 1.93160 1.91043 1.89400 1.90436 1.87810 1.97103 1.96812 1.87442 1.91457 1.83720 1.89173 1.93365 1.93136 1.93466 1.88420 1.89408 1.88423 1.88148 1.89050 1.88310 1.94762 1.97340 1.88518 1.95487 1.92829 1.93178 1.89058 1.87379 1.88200 2.14740 1.93105 2.20454 1.93685 1.91111 1.91278 1.87839 1.92987 1.89401 2.96291 0.85298 -1.18366 -0.01043 3.11108 -0.01351 -2.73387 2.69096 -0.02941 0.80176 -1.33986 2.92260 -0.38206 -2.52368 1.73878 -3.10162 1.03994 -0.98078 -0.71789 1.37141 -2.82177 0.47936 2.56866 -1.62453 -3.09363 -1.00433 1.08568 -1.37104 2.77427 0.76585 -0.14546 -2.28334 1.99143 2.58036 0.44248 -1.56593 0.68102 2.80708 -1.43207 2.86624 -1.29089 0.75315 -1.36590 0.76015 2.80419 -1.10090 3.07366 1.00652 3.00402 0.89539 -1.17175 0.94668 -1.16195 3.05410 0.84976 3.03246 -1.16787 3.01280 -1.08769 0.99518 -1.20753 0.97517 3.05803 0.94654 3.07706 -1.16443 3.07488 -1.07778 0.96390 -1.15904 0.97148 3.01317 1.04445 3.11825 -1.03555 -1.16701 0.90679 3.03618 3.08420 -1.12519 1.00420 1.07884 -1.03053 -3.11390 -2.99125 1.18257 -0.90080 -0.99396 -3.10333 1.09649 0.66307 -1.40804 2.79948 -2.49941 1.71266 -0.36301 0.00008 0.00015 0.00011 0.00024 0.00007 -0.00003 -0.00008 0.00000 0.00001 -0.00004 -0.00008 -0.00003 0.00005 0.00003 0.00000 0.00003 0.00009 -0.00001 0.00003 -0.00003 -0.00001 0.00015 0.00016 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00020 0.00005 -0.00002 0.00002 0.00017 -0.00004 -0.00001 -0.00005 0.00000 0.00004 -0.00001 -0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00008 0.00002 0.00009 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00015 0.00009 0.00000 0.00007 0.00002 -0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00005 -0.00004 -0.00006 0.00003 -0.00001 0.00007 0.00004 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00009 0.00014 -0.00010 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00008 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00005 0.00002 0.00001 0.00001 -0.00002 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-0.00013 -0.00017 -0.00020 -0.00005 -0.00010 -0.00012 -0.00013 -0.00018 -0.00020 -0.00023 -0.00009 -0.00009 -0.00034 -0.00020 -0.00020 -0.00025 -0.00011 -0.00011 0.00001 0.00008 0.00005 -0.00007 0.00000 -0.00003 -0.00007 0.00000 -0.00003 -0.00045 -0.00034 -0.00029 -0.00058 -0.00047 -0.00042 -0.00054 -0.00043 -0.00038 -0.00008 -0.00010 -0.00007 0.00000 -0.00002 0.00001 -0.00009 -0.00011 -0.00008 0.00040 0.00044 0.00039 0.00042 0.00046 0.00040 2.87970 2.87666 2.82847 2.64270 2.36575 2.84053 2.88177 2.86766 2.87895 2.07885 2.94150 2.93006 2.95160 2.09890 2.09093 2.09753 2.91892 2.09382 2.09732 2.08811 2.09317 2.90495 2.92676 2.10375 2.08519 2.08958 2.09110 2.08827 2.08627 2.08446 2.08831 2.08986 2.86084 2.08156 2.08911 2.07862 2.02763 1.98397 1.99347 2.06272 2.09941 2.03905 2.02303 1.94838 2.14356 2.04506 2.02059 1.91932 1.94685 1.88220 1.95896 1.88121 1.87188 2.00086 1.88890 1.87464 1.91068 1.91811 1.86561 1.96886 1.90027 1.88781 1.92389 1.91459 1.86521 1.94396 1.93165 1.91042 1.89400 1.90431 1.87810 1.97101 1.96818 1.87440 1.91465 1.83710 1.89171 1.93362 1.93140 1.93468 1.88418 1.89407 1.88422 1.88147 1.89057 1.88298 1.94768 1.97339 1.88518 1.95490 1.92830 1.93178 1.89058 1.87379 1.88198 2.14749 1.93099 2.20451 1.93680 1.91112 1.91273 1.87837 1.92992 1.89407 2.96278 0.85274 -1.18389 -0.01047 3.11106 -0.01343 -2.73377 2.69097 -0.02937 0.80184 -1.33968 2.92274 -0.38202 -2.52354 1.73889 -3.10148 1.04019 -0.98058 -0.71740 1.37188 -2.82128 0.47983 2.56912 -1.62404 -3.09323 -1.00395 1.08608 -1.37122 2.77407 0.76559 -0.14567 -2.28357 1.99114 2.58009 0.44220 -1.56628 0.68124 2.80731 -1.43186 2.86638 -1.29074 0.75329 -1.36572 0.76035 2.80437 -1.10103 3.07348 1.00632 3.00396 0.89530 -1.17187 0.94654 -1.16213 3.05390 0.84953 3.03236 -1.16795 3.01246 -1.08789 0.99498 -1.20777 0.97506 3.05793 0.94655 3.07714 -1.16439 3.07481 -1.07778 0.96387 -1.15912 0.97148 3.01313 1.04400 3.11791 -1.03584 -1.16758 0.90632 3.03576 3.08366 -1.12561 1.00382 1.07876 -1.03063 -3.11397 -2.99125 1.18254 -0.90079 -0.99405 -3.10344 1.09641 0.66347 -1.40760 2.79987 -2.49900 1.71311 -0.36260 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000050 0.002393 0.000512 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.179116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 4 5 12 14 14 5 8 11 7 16 7 9 10 17 18 19 9 20 21 22 23 12 13 24 25 26 27 28 29 30 31 32 15 33 34 35 1.5239 1.5222 1.4967 1.3985 1.2519 1.5031 1.525 1.5175 1.5235 1.1001 1.5566 1.5505 1.5619 1.1107 1.1065 1.11 1.5446 1.108 1.1099 1.105 1.1077 1.5372 1.5488 1.1133 1.1034 1.1058 1.1066 1.1051 1.104 1.103 1.1051 1.1059 1.5139 1.1015 1.1055 1.1 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 12 1 1 5 5 8 1 1 4 4 7 7 7 7 9 9 10 5 5 5 6 6 18 4 4 4 9 9 20 6 6 6 8 8 22 6 6 6 12 12 13 4 4 4 25 25 26 2 2 2 10 10 28 10 10 10 30 30 31 2 2 3 14 14 14 33 33 34 2 4 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 8 11 8 11 11 7 16 7 16 16 9 10 17 10 17 17 6 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 12 13 24 13 24 24 25 26 27 26 27 27 10 28 29 28 29 29 30 31 32 31 32 32 3 15 15 33 34 35 34 35 35 116.1691 113.6717 114.2194 118.1858 120.2928 116.8242 115.9117 111.6332 122.8164 117.1789 115.7675 109.9731 111.5467 107.8423 112.241 107.782 107.2486 114.6428 108.2248 107.4053 109.4727 109.904 106.8905 112.8076 108.8784 108.1601 110.2345 109.6965 106.8675 111.3806 110.6727 109.4594 108.5181 109.1116 107.6074 112.9316 112.7651 107.3961 109.6971 105.264 108.3882 110.7899 110.6586 110.848 107.9568 108.5226 107.9586 107.8008 108.3176 107.8937 111.5903 113.0675 108.0128 112.0059 110.4829 110.6831 108.3224 107.3604 107.8308 123.0369 110.6413 126.3106 110.9735 109.4985 109.5941 107.6236 110.5736 108.5186 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 12 12 8 8 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 16 16 16 9 9 9 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 9 9 9 17 17 17 4 4 4 20 20 20 21 21 21 6 6 6 13 13 13 24 24 24 6 6 6 12 12 12 24 24 24 2 2 2 3 3 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 12 12 12 14 14 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 10 28 29 3 15 7 16 7 16 9 20 21 9 20 21 9 20 21 25 26 27 25 26 27 25 26 27 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 8 22 23 8 22 23 8 22 23 12 13 24 12 13 24 12 13 24 6 22 23 6 22 23 6 22 23 2 28 29 2 28 29 2 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 169.7625 48.8723 -67.8189 -0.5976 178.2517 -0.7738 -156.6394 154.1805 -1.6851 45.9375 -76.7685 167.4528 -21.8904 -144.5963 99.625 -177.7098 59.5842 -56.1945 -41.132 78.5761 -161.6756 27.4651 147.1732 -93.0785 -177.2517 -57.5436 62.2047 -78.5545 158.9538 43.8802 -8.3343 -130.826 114.1004 147.8439 25.3523 -89.7214 39.0198 160.8337 -82.0518 164.2236 -73.9625 43.1521 -78.2603 43.5536 160.6682 -63.077 176.1076 57.6692 172.1176 51.3022 -67.1363 54.2406 -66.5748 174.9868 48.6876 173.7469 -66.9138 172.6208 -62.3198 57.0194 -69.1861 55.8732 175.2125 54.2328 176.3028 -66.7171 176.1775 -61.7525 55.2276 -66.4084 55.6617 172.6417 59.8426 178.6624 -59.3326 -66.8646 51.9552 173.9602 176.7118 -64.4684 57.5365 61.8131 -59.0451 -178.4131 -171.3858 67.756 -51.612 -56.9495 -177.8077 62.8243 37.9913 -80.6749 160.3984 -143.2058 98.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 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7.179404 8.957101 2.170049 2.736358 4.990059 4.239195 3.530841 4.726751 6.496949 1.103436 7.141222 7.498144 8.193655 8.475665 2.495244 5.054739 4.657163 4.813825 3.828908 3.823458 5.631778 4.931949 6.728288 0.000000 2.974429 7.643365 9.673936 2.170154 3.481183 5.071839 4.812682 2.854706 4.295945 6.574623 1.105762 7.543188 7.296845 8.827497 9.126408 3.763531 5.150730 5.487224 5.390866 2.660939 3.150751 4.969994 4.508874 6.768531 1.786789 0.000000 3.487554 6.691177 8.703981 2.173150 3.166156 4.615585 4.368856 2.892446 4.297007 6.174976 1.106563 6.916024 6.873219 7.752472 7.819054 3.263118 4.346101 4.737781 5.226670 3.257260 2.663060 4.963096 4.862042 6.638744 1.793833 1.789339 0.000000 6.362928 2.121564 2.571112 6.427005 5.538885 3.549008 4.018320 6.078300 4.774733 2.198745 7.829447 1.105068 2.723214 2.645624 4.075297 6.125966 3.858049 3.836739 3.900546 6.947407 6.278036 4.920285 4.969792 2.502395 8.217302 8.570238 7.994572 0.000000 5.084940 2.115299 2.826742 5.282980 4.135524 2.873773 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2.440593 3.726736 1.779807 1.786815 0.000000 7.858598 2.532659 3.279782 7.118981 6.518531 4.961256 5.500904 6.805426 6.251495 4.745617 7.982177 4.000223 4.696022 2.167689 1.101511 6.789453 4.174729 4.825072 6.198920 7.822850 6.298129 6.293436 7.090031 5.787631 8.419060 8.880377 7.552208 4.325897 4.561370 5.624409 3.872895 4.954752 0.000000 7.541980 2.828682 3.047512 6.929935 6.075332 5.168081 5.185378 7.004918 6.603141 5.181213 7.678566 4.190793 5.630491 2.152023 1.105513 6.068264 4.483721 4.251629 5.852622 8.095621 6.603983 6.930919 7.348278 6.125619 7.887837 8.692818 7.288962 4.686701 4.314907 6.594578 5.010161 5.968609 1.781250 0.000000 8.898136 3.314482 2.650042 8.360487 7.507436 6.156193 6.400757 8.238415 7.592981 5.737534 9.246371 4.581506 5.883677 2.149083 1.099955 7.620903 5.553200 5.547353 6.914930 9.297452 7.851841 7.744029 8.297099 6.635931 9.527064 10.217214 8.887053 4.664238 4.894579 6.922845 5.255160 5.909398 1.809633 1.790113 0.000000 1.0613218 0.2761430 0.2531921 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= 189 189 189 189 189 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7796 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.50D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.620530385230 -693.754990878840 -0.134460493610 -693.873579133850 -0.118588255010 -693.027611196580 0.845967937270 -693.915406187071 -0.887794990490 -694.001456733203 -0.086050546133 -694.004003729293 -0.002546996090 -694.004423938889 -0.000420209595 -694.004463038441 -0.000039099552 -694.004469332565 -0.000006294124 -694.004410589095 0.000058743470 -694.004411112050 -0.000000522955 -694.004410960408 0.000000151642 -694.004411160748 -0.000000200340 -694.004411170434 -0.000000009687 -694.004411170970 -0.000000000536 -694.004411171024 -0.000000000053 -694.004411171050 -0.000000000026 -694.004411171 18 6.918061385848e+02 -3.751510057965e+03 1.299748544846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.73263928e-02 1.93162624e-01 1.16219487e+00 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 8 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 1 1 0.038585831 0.016163039 -0.057687043 0.007005316 -0.004653096 0.021346593 -0.014621895 0.000293905 -0.041272898 -0.004962132 -0.011740513 0.023363501 -0.022028258 -0.001283795 0.008349980 0.007092705 0.005519622 -0.006067440 -0.006499934 -0.004226102 0.006804401 -0.004362025 0.007325757 0.004920750 0.004828426 -0.002473244 -0.000578181 -0.006468033 -0.005126008 0.010900724 0.006143662 -0.009648786 0.011417597 0.005974181 0.028948328 -0.027979545 -0.007967015 0.007486745 -0.001056486 -0.002686614 -0.012672945 0.036217835 -0.005856626 -0.004966634 0.001456047 0.007341445 -0.013283356 -0.000678518 -0.004539662 -0.002208085 0.005007306 -0.007540101 -0.002468273 -0.000418795 0.001473812 0.003390325 -0.005995910 0.007906039 0.002182701 0.000734176 -0.000872157 -0.002312410 0.007197450 -0.004925515 0.004956079 0.003049993 0.001822604 0.002075090 -0.006509828 0.001964961 0.000185350 -0.007983101 0.000150501 -0.003304933 -0.004206232 0.006765931 0.002862011 0.001699143 -0.000695116 -0.002501860 0.007745401 -0.005708988 0.002945054 -0.003992620 0.001316329 -0.004692740 -0.003838522 0.004610172 0.003411942 0.001017439 -0.000348298 -0.002829929 0.005139186 -0.006893609 0.003074082 -0.000640980 0.002089543 0.003044352 0.007370612 0.005325727 -0.001095720 0.006254423 -0.003421208 -0.002375953 -0.001086457 0.057687043 0.011599567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.025749758230 -694.025750120452 -0.000000362222 -694.025785209208 -0.000035088756 -694.025785465539 -0.000000256331 -694.025785357921 0.000000107618 -694.025785568235 -0.000000210315 -694.025785583738 -0.000000015503 -694.025785583873 -0.000000000134 -694.025785583916 -0.000000000044 -694.025785583959 -0.000000000043 -694.025785584 10 6.906123774167e+02 -3.705836407220e+03 1.277794773486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -18.804581 -18.760051 -18.753687 -10.030569 -9.953135 -9.951698 -9.944106 -9.912955 -9.910522 -9.903763 -9.898697 -9.898396 -9.890708 -9.890004 -9.885260 -1.005815 -0.944522 -0.928758 -0.757142 -0.716372 -0.693632 -0.680457 -0.659779 -0.624801 -0.606832 -0.554698 -0.542842 -0.528616 -0.494051 -0.472085 -0.445052 -0.442015 -0.427043 -0.414728 -0.404005 -0.397297 -0.393975 -0.386860 -0.384305 -0.375541 -0.362102 -0.359576 -0.353748 -0.340515 -0.336825 -0.327459 -0.319300 -0.313627 -0.310734 -0.307436 -0.293113 -0.277642 -0.274055 -0.269167 -0.256157 -0.240400 -0.226852 -0.201190 -0.045627 0.041789 0.046586 0.055161 0.081226 0.086159 0.096208 0.099091 0.102661 0.111121 0.117890 0.121817 0.125753 0.133688 0.136856 0.143509 0.148383 0.150840 0.153869 0.161958 0.165655 0.170266 0.176145 0.181171 0.181588 0.186113 0.195714 0.203304 0.207109 0.214424 0.226310 0.228351 0.232057 0.239254 0.247335 0.251350 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5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13273 0.85895 0.97323 0.97820 1.08413 1.25052 0.97296 0.34337 0.43108 0.29630 1.13241 0.85929 0.95118 0.89596 1.10115 1.15981 1.15215 0.28609 0.36596 0.36965 1.13254 0.85916 0.97692 0.85757 1.16091 1.11057 1.10309 0.36868 0.40705 0.27296 1.17447 0.81394 0.76246 0.43860 0.88179 0.90171 0.73640 -0.02140 -0.03276 -0.07455 1.17443 0.81397 0.75386 0.60677 0.80895 0.90826 0.83862 0.07161 0.15043 0.09453 1.17434 0.81411 0.72179 0.57026 0.86178 0.85666 0.89118 0.01776 -0.00964 0.09447 1.17425 0.81415 0.72320 0.65347 0.87799 0.89642 0.90379 0.11518 0.14317 0.18974 1.17428 0.81414 0.72371 0.64731 0.90492 0.87159 0.89429 0.18339 0.12047 0.16674 1.17427 0.81417 0.71971 0.65774 0.86099 0.88708 0.91686 0.07710 0.16210 0.19883 1.17434 0.81405 0.72198 0.60340 0.85989 0.86510 0.88897 0.03430 0.03984 0.10933 1.17421 0.81429 0.72519 0.71680 0.90021 0.90805 0.91933 0.19331 0.20961 0.21017 1.17444 0.81408 0.74528 0.65431 0.91949 0.88508 0.77169 0.12289 0.14961 0.09443 1.17424 0.81430 0.72290 0.71034 0.91541 0.89386 0.89953 0.22171 0.19853 0.19476 1.17469 0.81406 0.81380 0.21657 0.77178 0.76346 0.88878 0.08748 0.12138 0.04481 1.17417 0.81433 0.72734 0.71336 0.94613 0.91702 0.88193 0.21984 0.19667 0.16509 0.51790 0.26981 0.51536 0.25027 0.51436 0.26401 0.50905 0.26414 0.51196 0.27171 0.51057 0.29171 0.51640 0.28012 0.51058 0.26253 0.51276 0.27349 0.50884 0.25598 0.50810 0.26857 0.50789 0.27907 0.51201 0.24962 0.51697 0.23350 0.51321 0.26622 0.50885 0.26203 0.51099 0.27846 0.50493 0.24904 0.50260 0.25128 0.50505 0.24765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.321483 -0.273658 -0.249457 0.419343 -0.221437 0.007282 -0.491373 -0.500834 -0.468868 -0.111171 -0.771166 -0.331285 -0.745590 0.303188 -0.755899 0.212285 0.234371 0.221624 0.226810 0.216329 0.197717 0.203481 0.226883 0.213749 0.235188 0.223335 0.213040 0.238367 0.249537 0.220572 0.229118 0.210554 0.246028 0.246118 0.247300 0.00000 1.21863600e-01 -5.93451268e-02 1.26933109e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3097 -0.1508 3.2263 3.2447 -107.9123 -85.4724 -92.4078 -1.2238 -0.4776 -3.7218 -12.6481 9.7918 2.8563 -1.2238 -0.4776 -3.7218 36.9713 -21.2612 -6.4379 -3.0545 -2.0083 75.4738 -10.9173 -3.4870 -4.1668 12.7306 -4702.3359 -1002.6782 -522.9787 27.4104 -113.1078 42.2147 9.9967 -4.4492 4.0245 -849.6380 -864.1793 -257.4802 -62.3876 -14.1866 16.5422 0 -694.0257856 7.545E-9 6.359E-5 -9.4035601,7.2799499,2.1236102,-0.9098686,-0.3551202,-2.7670738 C01 [X(C12H20O3)] 0.1218636 -0.0593451 1.2693311 @ 0.000162631 0.000119617 -0.000131842 0.000122615 0.000052925 0.000022152 -0.000050923 0.000005903 -0.000049228 -0.000026284 -0.000036055 0.000112093 -0.000161112 -0.000095270 0.000138532 0.000068737 -0.000024400 -0.000015345 0.000011965 0.000089861 0.000003972 0.000039299 -0.000087489 -0.000067236 -0.000048644 0.000019562 -0.000071172 0.000003042 0.000088493 -0.000065194 -0.000015091 0.000012709 -0.000033291 0.000006027 -0.000084575 -0.000020093 0.000023780 0.000082867 0.000070325 -0.000019683 -0.000128869 -0.000115729 0.000126117 -0.000225388 0.000124750 0.000020751 0.000041200 0.000035743 -0.000038023 -0.000008875 0.000020629 0.000021823 -0.000024149 0.000023062 -0.000047105 0.000020610 -0.000020080 0.000002725 -0.000028888 0.000007361 -0.000015918 -0.000005543 0.000028020 -0.000000758 -0.000028405 -0.000016876 0.000000222 0.000014801 0.000015102 0.000022471 -0.000025406 0.000033148 0.000015438 0.000000587 0.000017509 0.000046255 0.000009912 0.000020062 -0.000001942 0.000021158 -0.000008983 0.000037165 0.000023140 -0.000053169 -0.000030820 -0.000007263 -0.000021016 -0.000053425 0.000031772 -0.000000415 0.000005414 0.000051427 -0.000032285 -0.000009129 -0.000009020 0.000005687 -0.000098518 0.000125498 0.000010775 -0.000096138 -0.000035853 -0.000084192 -0.000022965 0.000043409 0.000117225 192.12659999999994 AuxInfo=1/0/N:13,15,11,9,8,7,12,10,14,6,5,4,3,2,1/CRV:9.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;;s5s6;s4;s6s8;s6;s4;s2s10;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000094021 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,11,9,8,7,12,10,14,6,5,4,3,2,1/CRV:9.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;;s5s6;s4;s6s8;s6;s4;s2s10;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13553.inp" -scrdir="/scratch/" chk=000094021-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094021 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000227 0.000074 0.132952 0.028927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.4034307131 190 440 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,9,8,7,12,10,14,6,5,4,3,2,1/CRV:9.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;;s5s6;s4;s6s8;s6;s4;s2s10;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.956673 0.000000 7.683356 2.330649 0.000000 1.523875 5.592070 7.576926 0.000000 1.522227 4.770383 6.485464 1.503136 0.000000 3.340685 2.969513 5.060853 2.997289 2.592589 0.000000 2.581670 3.434585 5.113616 2.657552 1.523490 1.556573 0.000000 2.552220 5.337999 7.527115 1.524985 2.598156 2.556623 3.049809 0.000000 2.948656 4.435299 6.556562 2.556882 2.883019 1.550544 2.544785 1.544628 0.000000 4.579116 2.451554 4.249120 4.503221 3.943041 1.561925 2.578435 3.949002 2.584015 0.000000 2.553894 6.778744 8.742445 1.517517 2.619822 4.410434 3.993874 2.591720 3.949997 5.953962 0.000000 5.409764 1.496733 2.756810 5.394636 4.487267 2.583368 2.976743 5.139848 3.955306 1.537245 6.765556 0.000000 5.725829 2.976331 4.781511 5.413671 5.175394 2.590456 3.964222 4.475022 3.122049 1.548777 6.788703 2.523242 0.000000 7.121329 1.398483 1.251891 6.796916 5.847178 4.327605 4.550549 6.670051 5.821440 3.742656 7.897241 2.458093 4.176374 0.000000 7.846638 2.395870 2.470539 7.270630 6.458277 5.112827 5.380116 7.145477 6.542371 4.829051 8.165321 3.786229 5.058958 1.513870 0.000000 2.182219 5.216802 6.700765 2.231642 1.100088 3.518937 2.233466 3.551096 3.970782 4.792331 2.791068 5.067616 6.085417 6.107949 6.614568 0.000000 3.972400 2.668227 4.943407 3.226089 2.975094 1.110690 2.171635 2.725054 2.165572 2.168420 4.414521 2.874631 2.769095 3.991190 4.473795 3.746865 0.000000 3.477078 2.912382 4.369637 3.411890 2.144693 2.189865 1.106478 3.902544 3.480107 2.933721 4.538777 2.772920 4.298513 3.804491 4.557651 2.390855 2.396036 0.000000 2.694418 3.889360 5.232594 3.307554 2.136520 2.198033 1.109967 3.715692 2.977251 2.697781 4.676443 3.024401 4.204306 4.918100 5.967651 2.745802 3.076371 1.780444 0.000000 2.933226 6.362335 8.554832 2.155619 3.441650 3.518027 4.020532 1.108006 2.190300 4.765346 2.844565 6.072922 5.142549 7.717700 8.208894 4.352686 3.763176 4.945008 4.528671 0.000000 3.478107 5.224544 7.499706 2.147643 3.161582 2.852886 3.531228 1.109852 2.184769 4.237054 2.808631 5.328254 4.538137 6.510315 6.763174 3.970786 2.567917 4.156375 4.393691 1.781314 0.000000 3.999309 4.667898 6.837451 3.492473 3.958242 2.198833 3.512740 2.165876 1.104979 2.774910 4.747617 4.256988 2.717633 6.062439 6.729803 5.031555 2.552577 4.343300 3.925757 2.518027 2.470986 0.000000 2.669139 5.031322 6.952476 2.854918 3.052269 2.185271 2.757770 2.175576 1.107661 2.882942 4.281168 4.246936 3.588279 6.382652 7.274589 4.136152 3.084146 3.822325 2.777122 2.486266 3.092088 1.785598 0.000000 4.467843 3.387441 4.826505 4.730453 4.142587 2.172257 2.846362 4.242246 2.772543 1.113261 6.241248 2.122159 2.173906 4.555109 5.780258 5.022413 3.073474 3.399630 2.536040 4.905680 4.770655 3.024485 2.622275 0.000000 2.694193 7.179404 8.957101 2.170049 2.736358 4.990058 4.239195 3.530841 4.726751 6.496949 1.103436 7.141222 7.498144 8.193654 8.475664 2.495244 5.054739 4.657163 4.813825 3.828909 3.823459 5.631778 4.931949 6.728288 0.000000 2.974430 7.643365 9.673937 2.170154 3.481183 5.071839 4.812683 2.854706 4.295945 6.574624 1.105762 7.543188 7.296845 8.827497 9.126408 3.763531 5.150730 5.487224 5.390867 2.660939 3.150751 4.969995 4.508874 6.768532 1.786789 0.000000 3.487555 6.691178 8.703982 2.173150 3.166156 4.615585 4.368856 2.892447 4.297008 6.174976 1.106564 6.916024 6.873219 7.752472 7.819054 3.263119 4.346101 4.737782 5.226671 3.257260 2.663061 4.963097 4.862042 6.638744 1.793834 1.789339 0.000000 6.362928 2.121564 2.571113 6.427004 5.538885 3.549008 4.018319 6.078299 4.774733 2.198744 7.829448 1.105068 2.723213 2.645624 4.075297 6.125966 3.858049 3.836738 3.900546 6.947407 6.278036 4.920284 4.969792 2.502394 8.217302 8.570238 7.994572 0.000000 5.084940 2.115299 2.826742 5.282980 4.135524 2.873773 2.654301 5.332588 4.272421 2.216285 6.618227 1.104020 3.508981 2.774750 4.128653 4.551207 3.305311 2.294066 2.484856 6.285306 5.640871 4.808016 4.410621 2.476855 6.829230 7.449774 6.861673 1.787335 0.000000 5.645146 4.007083 5.877203 5.320231 5.352397 2.883675 4.348917 4.168638 2.822857 2.212620 6.668488 3.495553 1.103048 5.255756 6.072170 6.360723 3.160993 4.900892 4.565646 4.625317 4.292741 2.107475 3.215935 2.516884 7.471361 7.017659 6.803402 3.721077 4.378824 0.000000 6.114963 2.694187 4.659874 5.546906 5.374528 2.839570 4.244632 4.589140 3.493655 2.194943 6.791448 2.837637 1.105093 3.834607 4.419537 6.211761 2.562618 4.403688 4.722075 5.330194 4.384132 3.052522 4.215170 3.098742 7.536198 7.354234 6.696731 3.135224 3.872868 1.790068 0.000000 6.621642 3.297667 4.620231 6.439449 6.088637 3.548897 4.768458 5.543016 4.129695 2.198103 7.846442 2.710114 1.105906 4.242778 5.242025 6.961982 3.778508 5.012033 4.839569 6.175205 5.642738 3.712949 4.434250 2.536684 8.517032 8.359036 7.956767 2.440592 3.726736 1.779807 1.786815 0.000000 7.858599 2.532658 3.279782 7.118981 6.518530 4.961257 5.500903 6.805426 6.251495 4.745617 7.982177 4.000222 4.696022 2.167689 1.101511 6.789453 4.174728 4.825072 6.198920 7.822849 6.298129 6.293435 7.090031 5.787630 8.419060 8.880376 7.552208 4.325897 4.561370 5.624409 3.872895 4.954752 0.000000 7.541982 2.828683 3.047512 6.929935 6.075332 5.168082 5.185378 7.004919 6.603141 5.181214 7.678567 4.190794 5.630492 2.152022 1.105513 6.068265 4.483722 4.251630 5.852622 8.095621 6.603984 6.930919 7.348279 6.125619 7.887837 8.692819 7.288963 4.686702 4.314907 6.594579 5.010162 5.968609 1.781250 0.000000 8.898136 3.314481 2.650042 8.360487 7.507435 6.156194 6.400757 8.238415 7.592981 5.737534 9.246371 4.581506 5.883677 2.149083 1.099955 7.620902 5.553200 5.547353 6.914929 9.297452 7.851842 7.744029 8.297099 6.635931 9.527063 10.217213 8.887053 4.664238 4.894579 6.922845 5.255160 5.909399 1.809634 1.790112 0.000000 C12H20O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:13,15,11,9,8,7,12,10,14,6,5,4,3,2,1/CRV:9.3,13.1/rA:35OOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;;s5s6;s4;s6s8;s6;s4;s2s10;s10;s2s3;s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0613218 0.2761430 0.2531921 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= 8515 NPrTT= 42570 LenC2= 7796 LenP2D= 25632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.50D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.662550992827 -693.784324392941 -0.121773400114 -693.856814072101 -0.072489679160 -693.261792402685 0.595021669416 -693.971906351725 -0.710113949040 -694.008782265910 -0.036875914185 -694.025258576309 -0.016476310399 -694.025717674353 -0.000459098044 -694.025748084957 -0.000030410604 -694.025754611502 -0.000006526545 -694.025780267067 -0.000025655565 -694.025780729967 -0.000000462900 -694.025780603166 0.000000126801 -694.025780760875 -0.000000157709 -694.025780770866 -0.000000009991 -694.025780771016 -0.000000000150 -694.025780771078 -0.000000000062 -694.025780771088 -0.000000000010 -694.025780771 18 6.906123445675e+02 -3.705836345773e+03 1.277794789721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243325. IVT= 129900 IEndB= 129900 NGot= 4160749568 MDV= 3995990084 LenX= 3995990084 LenY= 3995953543 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749024 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123635. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.39D+02 4.57D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 5.77D+01 2.31D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.23D-01 3.77D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 3.80D-05 6.76D-04. 50 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 1.16D-09 2.63D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 5.71D-14 2.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.700 2.709 125.379 7.684 -0.736 120.213 227.550 16.353 194.065 18.082 -4.971 223.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.800S 2017-06-23T22:51:34.000+02:00 -18.80458 -18.76005 -18.75368 -10.03057 -9.95313 -9.95170 -9.94410 -9.91295 -9.91052 -9.90376 -9.89870 -9.89839 -9.89071 -9.89001 -9.88526 -1.00582 -0.94452 -0.92876 -0.75714 -0.71637 -0.69363 -0.68046 -0.65978 -0.62480 -0.60683 -0.55470 -0.54284 -0.52862 -0.49405 -0.47209 -0.44505 -0.44202 -0.42704 -0.41473 -0.40400 -0.39730 -0.39398 -0.38686 -0.38430 -0.37554 -0.36210 -0.35958 -0.35375 -0.34051 -0.33682 -0.32746 -0.31930 -0.31363 -0.31073 -0.30743 -0.29311 -0.27764 -0.27405 -0.26917 -0.25616 -0.24040 -0.22685 -0.20119 -0.04563 0.04179 0.04658 0.05516 0.08122 0.08616 0.09620 0.09909 0.10266 0.11112 0.11789 0.12182 0.12575 0.13369 0.13685 0.14351 0.14838 0.15084 0.15386 0.16195 0.16566 0.17026 0.17614 0.18117 0.18159 0.18611 0.19572 0.20330 0.20711 0.21442 0.22631 0.22835 0.23206 0.23925 0.24733 0.25135 0.25638 0.26102 0.26629 0.27586 0.29377 0.30490 0.31223 0.32408 0.33389 0.33475 0.34107 0.35801 0.36144 0.36760 0.37167 0.38409 0.39144 0.40443 0.40923 0.42427 0.43978 0.44428 0.46520 0.47178 0.48147 0.49782 0.50097 0.51842 0.52467 0.53226 0.54088 0.55486 0.56914 0.62413 0.63437 0.65558 0.68237 0.70061 0.70892 0.73508 0.76751 0.81095 0.83223 0.84644 0.85519 0.87145 0.87560 0.87702 0.89654 0.93030 0.95246 0.95536 0.99027 1.00019 1.02112 1.03554 1.04142 1.06685 1.07814 1.08336 1.09453 1.09969 1.10822 1.12127 1.12770 1.14784 1.16072 1.17752 1.19453 1.22150 1.24831 1.26184 1.28232 1.31383 1.33951 1.41712 1.43975 1.55904 1.63046 1.67000 1.72767 22.36619 22.40557 22.51323 22.58419 22.59878 22.60544 22.62466 22.64892 22.66020 22.68431 22.69341 22.69988 41.50065 41.52089 41.53007 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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 H H -0.321483 -0.273695 -0.249453 0.419349 -0.221421 0.007551 -0.491451 -0.500788 -0.469170 -0.111147 -0.771204 -0.331321 -0.745604 0.303199 -0.755917 0.212280 0.234307 0.221632 0.226808 0.216340 0.197740 0.203515 0.226942 0.213755 0.235190 0.223354 0.213058 0.238364 0.249561 0.220573 0.229120 0.210555 0.246032 0.246126 0.247303 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 O O O C C C C C C C C C C C C -0.321483 -0.273695 -0.249453 0.419349 -0.009141 0.241858 -0.043011 -0.086707 -0.038713 0.102608 -0.099603 0.156605 -0.085356 0.303199 -0.016456 0.00000 1.23604126e-01 -1.21189353e-01 1.26475545e+00 1.56699539e+02 2.70896224e+00 1.25379352e+02 7.68406920e+00 -7.36299994e-01 1.20213008e+02 -15.8578 -6.5027 -3.8575 0.0002 0.0007 0.0007 16.4434 26.9832 40.0696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9143 26.1779 40.0272 57.1519 75.5095 113.8257 152.7703 169.2146 177.6714 186.7281 211.9105 213.5440 243.7596 300.0135 305.8622 346.2665 377.3914 402.9102 411.1843 436.4580 450.9371 527.6059 565.1378 568.7440 604.3384 610.9084 623.3037 732.0160 790.4333 799.5430 834.4724 865.3107 886.4383 908.2674 920.1290 931.5264 960.6126 968.4923 997.4941 999.7753 1014.9541 1040.1380 1042.7138 1058.0220 1085.9259 1087.6409 1118.6361 1145.7547 1153.0142 1180.7404 1203.0217 1204.2252 1213.4176 1234.1189 1247.2589 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