Gaussian 09 GINC-KIMIK2072 CBGUSER 000110615 EM64L-G09RevD.01 9-Aug-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 176.12719999999996 0 1 AuxInfo=1/0/N:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;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-32685.inp" -scrdir="/scratch/" chk=000110615.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 000110615 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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 8 13 14 32 4 5 8 15 6 9 16 7 11 17 7 12 18 19 20 10 21 10 22 23 24 25 12 26 27 14 28 29 30 31 1.417 1.4227 1.4224 0.9724 1.568 1.55 1.5301 1.0982 1.5471 1.5296 1.0976 1.5345 1.5136 1.0899 1.5339 1.5135 1.0905 1.0983 1.0936 1.5236 1.097 1.521 1.0944 1.0956 1.0945 1.0971 1.3425 1.0782 1.0782 1.5165 1.0931 1.096 1.094 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 12 5 5 5 6 6 19 1 1 1 3 3 10 4 4 4 10 10 22 8 8 8 9 9 24 5 5 12 6 6 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 5 8 15 8 15 15 6 9 16 9 16 16 7 11 17 11 17 17 7 12 18 12 18 18 6 19 20 19 20 20 3 10 21 10 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 26 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 111.6868 107.5374 102.3378 105.484 110.2187 115.0681 111.5017 111.5825 102.7784 105.7778 110.504 115.5507 111.8525 109.9245 102.5 107.0569 117.5812 98.1152 114.537 114.6803 102.3189 107.0717 116.666 98.1261 115.3463 115.0373 93.8506 113.2639 113.9916 113.2428 113.9802 108.1558 110.4409 111.0219 109.3332 103.9581 112.5403 109.4647 104.0536 111.627 111.8668 111.698 110.3761 107.2827 103.5901 111.9748 110.788 112.3966 110.9744 107.1789 107.2611 126.1624 126.4875 107.2866 126.1582 126.4686 109.0444 111.2454 109.2348 107.5045 110.0271 109.7635 109.0518 108.9184 107.3647 111.5214 110.8404 109.0356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 7 7 17 17 4 4 4 12 12 12 18 18 18 4 4 7 7 18 18 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 5 5 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 8 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 3 10 21 14 28 29 13 30 31 6 9 16 6 9 16 6 9 16 7 11 17 7 11 17 7 11 17 1 10 21 1 10 21 1 10 21 7 12 18 7 12 18 7 12 18 10 22 23 10 22 23 10 22 23 6 19 20 6 19 20 6 19 20 12 26 12 26 12 26 5 19 20 5 19 20 5 19 20 11 27 11 27 11 27 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 6 27 6 27 2 30 31 2 30 31 2 30 31 65.2281 -179.9998 -59.1259 179.0296 -62.5715 58.754 -60.9633 60.9497 178.8815 0.1497 -121.4283 119.6416 120.8561 -0.722 -119.6521 -118.561 119.8609 0.9309 35.2631 -67.4026 161.8263 -78.5659 178.7683 47.9973 153.0641 50.3983 -80.3727 144.0951 24.9439 -93.4104 -103.9203 136.9285 18.5742 24.4094 -94.7419 146.9039 -35.5061 67.11 -162.376 79.1681 -178.2159 -47.7018 -154.0563 -51.4402 79.0738 -23.8239 -144.4364 95.3334 -136.7679 102.6196 -17.6106 95.4891 -25.1233 -145.3535 -55.8559 -173.2082 62.5566 53.7224 -63.63 172.1349 175.6429 58.2906 -65.9446 70.5907 -106.1479 -35.2187 148.0428 -157.0337 26.2278 55.8484 173.2183 -62.5734 -53.7069 63.663 -172.1287 -176.4363 -59.0664 65.1419 -70.4295 106.3543 35.193 -148.0232 158.1476 -25.0686 -159.002 79.6491 -39.9453 -40.2482 -161.5971 78.8085 80.2016 -41.1472 -160.7417 39.7617 160.8267 -79.1667 160.3266 -78.6085 41.3981 -80.4068 40.6582 160.6648 0.0249 -176.746 176.7498 -0.0211 -60.8795 178.7959 57.1103 178.4015 58.0769 -63.6087 58.9072 -61.4175 176.897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6864 LenP2D= 23472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.21D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00353 0.00492 0.00577 0.00962 0.01191 0.01469 0.01718 0.01777 0.01822 0.02265 0.02289 0.03178 0.03183 0.03768 0.04327 0.04425 0.04588 0.04669 0.04747 0.04872 0.05026 0.05139 0.05163 0.05307 0.05360 0.05417 0.05698 0.05821 0.06024 0.06047 0.06164 0.06468 0.06777 0.06852 0.07059 0.07175 0.08629 0.08894 0.09440 0.10143 0.11151 0.11284 0.11760 0.11908 0.13637 0.13815 0.14316 0.15633 0.15777 0.16172 0.17082 0.18737 0.20960 0.21862 0.22433 0.22846 0.24858 0.24914 0.25146 0.26871 0.27892 0.28582 0.28976 0.29638 0.30260 0.31165 0.32044 0.33913 0.33950 0.33996 0.34024 0.34117 0.34166 0.34218 0.34308 0.34314 0.34402 0.34444 0.34569 0.34749 0.34839 0.35452 0.36218 0.36515 0.41324 0.42461 0.43615 0.50715 0.53227 RFO step: Lambda=-1.21224657D-07. 1 2 3 0.00134739 0.00000139 0.00000000 0.00000081 0.00000011 0.00000011 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 2.77714 2.75919 2.77032 1.87220 2.99020 2.98393 2.94757 2.08880 2.98550 2.94837 2.08616 2.95373 2.90520 2.08251 2.95371 2.90552 2.08100 2.08409 2.08898 2.91386 2.10877 2.92752 2.08687 2.09289 2.08582 2.09107 2.57985 2.06665 2.06648 2.89160 2.10448 2.11292 2.10320 2.08349 1.97995 1.90537 1.79455 1.84835 1.95386 2.03192 1.94210 1.89026 1.79372 1.84783 1.94590 2.01858 1.92826 1.92424 1.76195 1.84864 2.00231 1.74395 2.04198 2.02758 1.76101 1.85087 1.99394 1.74352 2.04490 2.03245 1.63660 1.96496 1.98854 1.96497 1.98737 1.91037 1.99145 1.88880 1.89543 1.83708 1.91727 1.93336 1.82993 1.95840 1.92690 1.95775 1.92382 1.86805 1.81594 1.96714 1.87929 1.98669 1.93213 1.88033 1.87380 2.18000 2.22457 1.87331 2.17999 2.22489 1.90546 1.93172 1.92293 1.89952 1.92962 1.87445 2.00059 1.93134 1.82953 1.88812 1.91330 1.89858 1.20679 -3.03798 -0.93809 2.99724 -1.19549 0.87504 -0.77936 1.36144 -2.87779 0.00208 -2.12262 2.06766 2.14251 0.01781 -2.07509 -2.08412 2.07437 -0.01853 0.63133 -1.17944 2.84329 -1.38047 3.09194 0.83149 2.72568 0.91490 -1.34555 2.44390 0.37579 -1.70633 -1.85786 2.35721 0.27509 0.34534 -1.72277 2.47830 -0.63474 1.17586 -2.84481 1.36951 -3.10309 -0.84057 -2.71268 -0.90209 1.36043 -0.40228 -2.53157 1.66942 -2.37540 1.77849 -0.30370 1.70474 -0.42454 -2.50674 -1.00432 -3.03545 1.05907 0.88953 -1.14161 2.95291 3.09340 1.06226 -1.12640 1.23531 -1.80753 -0.58864 2.65172 -2.80223 0.43812 1.00539 3.03651 -1.05895 -0.89045 1.14067 -2.95480 -3.10193 -1.07080 1.11691 -1.23190 1.80921 0.59146 -2.65061 2.81130 -0.43077 -2.76534 1.35730 -0.71407 -0.62956 -2.79010 1.42171 1.44181 -0.71873 -2.79011 0.63963 2.78744 -1.37470 2.76935 -1.36603 0.75501 -1.43415 0.71366 2.83471 -0.00175 -3.03949 3.03780 0.00006 -1.16371 2.95549 0.88762 3.00926 0.84527 -1.22260 0.95444 -1.20954 3.00577 0.00011 0.00007 -0.00002 -0.00002 -0.00005 0.00004 -0.00003 0.00000 0.00006 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00013 -0.00029 -0.00026 -0.00020 -0.00024 -0.00022 -0.00016 -0.00027 -0.00024 -0.00018 0.00022 0.00018 0.00020 0.00022 0.00019 0.00021 0.00030 0.00026 0.00028 -0.00018 -0.00020 0.00004 0.00002 -0.00009 0.00006 -0.00004 0.00005 0.00021 0.00011 -0.00005 0.00010 0.00001 0.00043 0.00025 -0.00004 -0.00003 -0.00017 0.00027 -0.00008 0.00000 0.00041 -0.00014 -0.00001 -0.00016 -0.00011 -0.00005 -0.00017 -0.00020 -0.00005 -0.00003 -0.00007 -0.00010 -0.00005 -0.00010 -0.00005 0.00002 -0.00009 0.00003 -0.00009 -0.00004 -0.00003 -0.00029 -0.00006 -0.00002 -0.00003 0.00002 -0.00037 0.00003 -0.00005 -0.00003 0.00009 0.00005 -0.00013 0.00008 0.00000 -0.00001 0.00020 -0.00007 -0.00012 0.00003 0.00001 -0.00017 -0.00019 0.00014 0.00004 0.00018 -0.00013 -0.00014 -0.00024 0.00017 0.00013 0.00019 0.00003 -0.00007 -0.00008 -0.00008 -0.00001 0.00017 0.00000 -0.00007 -0.00011 -0.00022 0.00022 0.00017 -0.00027 0.00010 -0.00011 0.00024 0.00001 0.00002 -0.00009 0.00014 -0.00031 0.00026 -0.00014 0.00010 -0.00002 -0.00020 0.00019 0.00002 -0.00022 0.00019 0.00012 0.00000 -0.00019 -0.00008 0.00014 0.00002 0.00001 -0.00024 0.00013 0.00011 0.00005 -0.00006 -0.00104 -0.00135 -0.00125 0.00286 0.00283 0.00273 0.00173 0.00169 0.00158 0.00016 0.00025 0.00012 0.00018 0.00027 0.00014 0.00031 0.00040 0.00026 -0.00009 -0.00020 -0.00014 -0.00005 -0.00015 -0.00010 -0.00008 -0.00019 -0.00013 0.00000 0.00022 0.00003 -0.00005 0.00017 -0.00002 -0.00013 0.00010 -0.00010 -0.00017 -0.00006 -0.00010 -0.00022 -0.00011 -0.00015 -0.00034 -0.00023 -0.00027 -0.00066 -0.00084 -0.00085 -0.00061 -0.00079 -0.00080 -0.00042 -0.00060 -0.00061 -0.00010 0.00000 -0.00012 -0.00024 -0.00015 -0.00026 0.00011 0.00021 0.00009 0.00011 0.00031 0.00009 0.00029 -0.00016 0.00004 0.00013 0.00005 0.00021 0.00026 0.00018 0.00034 -0.00020 -0.00028 -0.00011 -0.00008 -0.00020 -0.00020 -0.00032 0.00021 0.00010 -0.00052 -0.00085 -0.00086 -0.00067 -0.00101 -0.00101 -0.00045 -0.00078 -0.00078 0.00084 0.00110 0.00131 0.00092 0.00118 0.00139 0.00111 0.00137 0.00158 0.00007 0.00022 -0.00017 -0.00001 -0.00073 -0.00051 -0.00053 -0.00075 -0.00052 -0.00054 -0.00080 -0.00057 -0.00060 2.77757 2.75943 2.77027 1.87217 2.99003 2.98420 2.94749 2.08880 2.98590 2.94823 2.08614 2.95357 2.90508 2.08247 2.95354 2.90532 2.08095 2.08406 2.08890 2.91377 2.10872 2.92742 2.08681 2.09291 2.08573 2.09110 2.57976 2.06660 2.06645 2.89130 2.10442 2.11290 2.10318 2.08352 1.97958 1.90540 1.79450 1.84833 1.95395 2.03197 1.94197 1.89034 1.79371 1.84782 1.94610 2.01851 1.92814 1.92427 1.76196 1.84846 2.00212 1.74409 2.04203 2.02776 1.76088 1.85073 1.99370 1.74369 2.04503 2.03265 1.63663 1.96489 1.98845 1.96489 1.98736 1.91054 1.99145 1.88874 1.89532 1.83686 1.91749 1.93353 1.82966 1.95850 1.92679 1.95799 1.92383 1.86807 1.81585 1.96728 1.87898 1.98694 1.93199 1.88043 1.87378 2.17980 2.22477 1.87333 2.17977 2.22508 1.90558 1.93171 1.92275 1.89943 1.92976 1.87446 2.00059 1.93110 1.82966 1.88823 1.91335 1.89852 1.20575 -3.03934 -0.93934 3.00010 -1.19265 0.87777 -0.77763 1.36313 -2.87621 0.00224 -2.12237 2.06778 2.14269 0.01808 -2.07496 -2.08381 2.07476 -0.01827 0.63124 -1.17964 2.84315 -1.38052 3.09179 0.83139 2.72559 0.91472 -1.34568 2.44390 0.37601 -1.70630 -1.85791 2.35738 0.27507 0.34522 -1.72267 2.47820 -0.63490 1.17580 -2.84491 1.36929 -3.10320 -0.84072 -2.71302 -0.90232 1.36016 -0.40294 -2.53241 1.66857 -2.37601 1.77770 -0.30451 1.70433 -0.42514 -2.50735 -1.00441 -3.03545 1.05895 0.88929 -1.14176 2.95265 3.09351 1.06247 -1.12631 1.23542 -1.80722 -0.58854 2.65201 -2.80239 0.43816 1.00552 3.03656 -1.05874 -0.89019 1.14085 -2.95445 -3.10212 -1.07108 1.11680 -1.23199 1.80900 0.59127 -2.65093 2.81152 -0.43068 -2.76586 1.35645 -0.71493 -0.63023 -2.79111 1.42070 1.44137 -0.71951 -2.79089 0.64047 2.78854 -1.37339 2.77027 -1.36485 0.75641 -1.43304 0.71503 2.83629 -0.00168 -3.03927 3.03764 0.00005 -1.16444 2.95499 0.88709 3.00851 0.84475 -1.22315 0.95364 -1.21012 3.00517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000016 0.004968 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595120e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 8 13 14 32 4 5 8 15 6 9 16 7 11 17 7 12 18 19 20 10 21 10 22 23 24 25 12 26 27 14 28 29 30 31 1.4696 1.4601 1.466 0.9907 1.5823 1.579 1.5598 1.1053 1.5799 1.5602 1.1039 1.563 1.5374 1.102 1.563 1.5375 1.1012 1.1029 1.1054 1.542 1.1159 1.5492 1.1043 1.1075 1.1038 1.1065 1.3652 1.0936 1.0935 1.5302 1.1136 1.1181 1.113 1.1025 -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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 14 4 4 4 5 5 8 3 3 3 6 6 9 3 3 3 7 7 11 4 4 4 7 7 12 5 5 5 6 6 19 1 1 1 3 3 10 4 4 4 10 10 22 8 8 8 9 9 24 5 5 12 6 6 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 5 8 15 8 15 15 6 9 16 9 16 16 7 11 17 11 17 17 7 12 18 12 18 18 6 19 20 19 20 20 3 10 21 10 21 21 10 22 23 22 23 23 9 24 25 24 25 25 12 26 26 11 27 27 14 28 29 28 29 29 13 30 31 30 31 31 113.443 109.1696 102.82 105.9028 111.9481 116.4203 111.2741 108.304 102.7724 105.8728 111.492 115.6562 110.4812 110.2508 100.9522 105.9191 114.724 99.921 116.997 116.1718 100.8986 106.0472 114.2446 99.8964 117.1643 116.451 93.7701 112.5838 113.9347 112.5846 113.868 109.4559 114.1015 108.2205 108.6002 105.257 109.8516 110.7731 104.8472 112.2081 110.4031 112.1706 110.2266 107.0315 104.0459 112.7087 107.6755 113.8289 110.7027 107.735 107.3607 124.9048 127.4587 107.3328 124.9045 127.477 109.1748 110.6793 110.1759 108.8342 110.5591 107.3979 114.6252 110.6576 104.8245 108.1813 109.6241 108.7806 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 9 9 9 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 11 11 11 17 17 17 3 3 7 7 17 17 4 4 4 12 12 12 18 18 18 4 4 7 7 18 18 1 1 1 3 3 3 21 21 21 4 4 4 22 22 22 23 23 23 5 5 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 8 8 8 13 13 13 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 3 10 21 14 28 29 13 30 31 6 9 16 6 9 16 6 9 16 7 11 17 7 11 17 7 11 17 1 10 21 1 10 21 1 10 21 7 12 18 7 12 18 7 12 18 10 22 23 10 22 23 10 22 23 6 19 20 6 19 20 6 19 20 12 26 12 26 12 26 5 19 20 5 19 20 5 19 20 11 27 11 27 11 27 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 6 27 6 27 2 30 31 2 30 31 2 30 69.1442 -174.0636 -53.7488 171.7292 -68.4963 50.136 -44.6543 78.005 -164.8851 0.119 -121.6174 118.4684 122.7566 1.0202 -118.8941 -119.4111 118.8524 -1.0618 36.1726 -67.5769 162.9088 -79.0951 177.1554 47.6411 156.1697 52.4202 -77.0941 140.0252 21.531 -97.7655 -106.4477 135.0581 15.7616 19.7868 -98.7074 141.9961 -36.3676 67.3717 -162.9955 78.467 -177.7937 -48.1609 -155.4252 -51.6859 77.947 -23.0489 -145.0481 95.6509 -136.1005 101.9003 -17.4008 97.6746 -24.3246 -143.6256 -57.543 -173.9185 60.6802 50.9661 -65.4094 169.1893 177.2387 60.8632 -64.5381 70.7779 -103.5636 -33.7263 151.9321 -160.5559 25.1025 57.6046 173.9795 -60.6736 -51.0191 65.3558 -169.2973 -177.7274 -61.3525 63.9944 -70.5827 103.6599 33.8884 -151.869 161.0759 -24.6815 -158.4422 77.7677 -40.9134 -36.0709 -159.8611 81.4579 82.6099 -41.1802 -159.8613 36.6483 159.7085 -78.7645 158.6719 -78.2678 43.2592 -82.1706 40.8897 162.4167 -0.1 -174.1497 174.0533 0.0037 -66.6754 169.3373 50.8568 172.4178 48.4305 -70.05 54.6855 -69.3018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798994 0.000000 2.421526 5.072349 0.000000 3.642518 6.423545 1.567960 0.000000 3.438446 5.691166 1.549979 2.428893 0.000000 4.733557 7.388497 2.434114 1.547053 2.241339 0.000000 4.329532 6.699239 2.405519 2.399770 1.534452 1.533925 0.000000 1.417038 4.098947 1.530132 2.465931 2.598743 3.479783 3.121690 0.000000 3.646277 6.362781 2.470301 1.529588 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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 1.13227 0.85941 0.93918 0.90574 1.09481 1.06654 1.29562 0.26602 0.22084 0.42623 1.13230 0.85954 0.94617 0.89106 1.23562 1.21701 1.01162 0.45409 0.43566 0.21640 1.17432 0.81398 0.72410 0.59059 0.87339 0.86313 0.89326 0.08120 0.07129 0.12756 1.17434 0.81401 0.72366 0.58153 0.85226 0.85668 0.91077 0.02301 0.03640 0.18024 1.17430 0.81403 0.72712 0.60532 0.89486 0.88399 0.86343 0.12320 0.09450 0.08669 1.17431 0.81406 0.72849 0.60207 0.90295 0.88411 0.85218 0.16140 0.10461 0.04701 1.17432 0.81405 0.72863 0.63699 0.86971 0.89857 0.89409 0.17744 0.26416 0.11841 1.17437 0.81394 0.74582 0.52279 0.75597 0.90547 0.92013 0.02501 0.04915 0.15341 1.17424 0.81419 0.72462 0.61302 0.87314 0.89368 0.91968 0.10711 0.15776 0.23678 1.17424 0.81413 0.72639 0.61729 0.87391 0.88192 0.93243 0.09106 0.15648 0.23807 1.17442 0.81403 0.75370 0.49762 0.87401 0.90663 0.82106 0.04711 0.17195 0.19261 1.17443 0.81402 0.75480 0.49950 0.91194 0.86246 0.82454 0.14476 0.04499 0.20818 1.17431 0.81412 0.74884 0.57299 0.92780 0.77320 0.93297 0.07386 0.07661 0.15653 1.17433 0.81418 0.74392 0.60225 0.82331 0.86555 0.93340 0.08645 0.12508 0.20368 0.51947 0.19697 0.52328 0.21589 0.52570 0.21503 0.52345 0.21543 0.51609 0.22404 0.52362 0.25276 0.52554 0.26007 0.52046 0.24570 0.52017 0.25536 0.52008 0.25007 0.51480 0.25744 0.52117 0.22939 0.52083 0.23181 0.52337 0.27717 0.52217 0.30717 0.52178 0.29472 0.51695 0.25308 0.50163 0.16813 2.1033 -1.7644 1.4620 3.1104 -97.2202 -82.0006 -80.2834 10.3551 -7.1361 0.7566 -10.7188 4.5008 6.2180 10.3551 -7.1361 0.7566 84.2315 -1.2046 -1.9121 -4.3935 -27.0786 21.0630 -12.6467 0.2356 -5.1990 2.1622 -3296.2050 -934.4517 -292.8084 91.9194 -146.4152 -15.6259 4.3338 -8.3674 -5.4731 -633.5424 -458.5128 -201.3784 4.2904 -10.4487 -4.6144 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:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014961 0.000000 2.542589 5.420600 0.000000 3.737697 6.730309 1.582347 0.000000 3.614884 6.084510 1.579028 2.471024 0.000000 4.889064 7.745459 2.470853 1.579857 2.281991 0.000000 4.480360 7.015691 2.423690 2.423387 1.563047 1.563036 0.000000 1.469599 4.310539 1.559785 2.507851 2.667967 3.562345 3.178072 0.000000 3.709663 6.568127 2.507692 1.560209 3.551383 2.657944 3.158742 2.436607 0.000000 2.440165 5.143349 2.465024 2.464323 3.782807 3.784121 3.853977 1.541950 1.549176 0.000000 4.783756 7.293625 2.487663 2.890852 1.537364 2.340614 2.373735 3.940011 4.337141 4.848349 0.000000 5.420021 8.182378 2.890461 2.490562 2.340888 1.537534 2.373429 4.343316 3.936874 4.849944 1.365197 0.000000 1.460098 2.521891 3.112215 4.599822 3.632515 5.454231 4.757018 2.449272 4.866513 3.775801 4.776595 5.720739 0.000000 2.437404 1.465988 4.530819 5.972082 5.128911 6.938790 6.287098 3.775240 6.133882 4.857046 6.167269 7.149302 1.530167 0.000000 2.556720 5.312028 1.105348 2.243454 2.231966 3.236421 3.390074 2.176618 3.264244 3.022494 2.675374 3.232855 3.012970 4.235472 0.000000 4.240256 7.243391 2.236626 1.103946 3.224251 2.221520 3.380431 3.259261 2.201202 3.033404 3.214785 2.660016 5.148821 6.400114 2.400020 0.000000 3.557022 5.560741 2.272306 3.471620 1.102019 3.338861 2.285040 2.922951 4.366142 4.297359 2.252208 3.318907 3.156934 4.599765 2.749699 4.235903 0.000000 5.767448 8.640848 3.467926 2.266591 3.338999 1.101217 2.286351 4.373558 2.903995 4.292216 3.321052 2.255009 6.442003 7.922199 4.243465 2.737208 4.353616 0.000000 5.444803 7.795357 3.436300 3.436305 2.232357 2.232356 1.102855 4.207549 4.187223 4.934947 2.667560 2.666661 5.534768 7.052356 4.315054 4.303845 2.685474 2.690170 0.000000 4.230887 6.640094 2.689474 2.687763 2.251017 2.250190 1.105440 2.864272 2.838604 3.392308 3.391465 3.391004 4.634592 6.130134 3.777619 3.772093 2.727823 2.725601 1.802896 0.000000 2.109773 4.373349 2.204617 3.078469 2.687207 3.727403 2.906679 1.115911 2.880467 2.200774 4.168619 4.623159 2.651097 4.017285 3.027213 4.024734 2.706644 4.474195 3.799208 2.326793 0.000000 4.521536 7.344888 3.423839 2.226263 4.528283 3.279965 4.089548 3.407296 1.104322 2.216000 5.104668 4.498372 5.783884 6.953088 3.996042 2.399264 5.406954 3.253230 5.058967 3.826977 3.937581 0.000000 4.255188 6.935469 3.060265 2.205817 3.698319 2.683851 2.876915 2.865844 1.107509 2.193829 4.606414 4.165339 5.280125 6.611023 4.011915 3.050078 4.441637 2.709061 3.770335 2.284186 2.880716 1.778358 0.000000 2.876819 5.077829 3.440285 3.447583 4.597972 4.608279 4.497384 2.215848 2.236045 1.103769 5.795709 5.801455 4.180627 5.107257 4.048560 4.070909 4.981513 4.992316 5.514473 3.800644 2.472632 2.731731 2.483525 0.000000 2.509853 5.138001 2.853311 2.865977 4.370460 4.383842 4.679011 2.153640 2.199184 1.106545 5.242333 5.250221 3.943356 4.799687 3.018282 3.050381 4.900753 4.915745 5.780629 4.377646 3.071718 2.476155 3.098350 1.785173 0.000000 5.254908 7.523931 3.238741 3.842804 2.341713 3.410931 3.395408 4.662723 5.318835 5.687327 1.093622 2.208130 5.019327 6.270593 3.106692 4.000268 2.682234 4.353204 3.545897 4.393746 4.934095 6.063710 5.660330 6.657171 5.967083 0.000000 6.358575 9.152353 3.842634 3.242305 3.411186 2.341794 3.394833 5.323109 4.663538 5.689803 2.208225 1.093535 6.690428 8.070960 4.019259 3.092882 4.350617 2.685529 3.544452 4.392852 5.677489 5.026928 4.939380 6.666819 5.980569 2.695680 0.000000 2.126149 3.453163 2.856234 4.425626 3.163946 5.147097 4.534810 2.795985 5.043589 4.204269 4.046974 5.123018 1.113644 2.163761 2.524380 4.868193 2.669564 6.207791 5.240547 4.675110 3.117863 5.958854 5.522207 4.828489 4.319415 4.110634 6.031573 0.000000 2.123252 2.771004 3.409108 4.853216 3.561053 5.468117 4.486429 2.648056 5.034440 4.048370 4.880111 5.841395 1.118109 2.189342 3.619472 5.587762 2.883853 6.413287 5.136088 4.237074 2.357974 6.044801 5.214620 4.296426 4.482209 5.195273 6.880378 1.798611 0.000000 3.382551 2.130497 5.137117 6.664838 5.467689 7.476959 6.726176 4.590709 6.991952 5.815235 6.397968 7.516887 2.154735 1.112968 4.791273 7.095175 4.775990 8.507426 7.369706 6.667110 4.729121 7.861449 7.428600 6.114303 5.805480 6.337986 8.420903 2.398752 2.566103 0.000000 2.614710 2.047389 4.693587 6.037921 5.522091 7.162885 6.737836 4.048050 6.222676 4.922989 6.401896 7.310936 2.165685 1.102538 4.188852 6.285001 5.158701 8.138996 7.581524 6.649251 4.549800 6.916434 6.857752 5.255809 4.616327 6.463665 8.148073 2.559285 3.096314 1.801221 0.000000 3.190266 0.990728 5.440217 6.738531 5.931002 7.615987 6.725142 4.252693 6.514287 5.152650 7.251018 8.138959 2.618819 2.021014 5.516503 7.383787 5.328973 8.477854 7.431122 6.258292 4.060944 7.362853 6.725353 4.984225 5.352549 7.545166 9.160227 3.619337 2.447573 2.514913 2.869933 0.000000 1.3623682 0.3889221 0.3310062 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= 174 174 174 174 174 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 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= 6817 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-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= 172 172 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.336776186662 -617.402132516594 -0.065356329931 -617.614001784743 -0.211869268150 -617.619468664769 -0.005466880026 -617.623014105880 -0.003545441110 -617.623186602982 -0.000172497103 -617.623207750428 -0.000021147446 -617.623213445466 -0.000005695038 -617.623311304399 -0.000097858933 -617.623311545847 -0.000000241448 -617.623311578453 -0.000000032606 -617.623311647016 -0.000000068563 -617.623311652433 -0.000000005417 -617.623311652609 -0.000000000176 -617.623311652637 -0.000000000028 -617.623311652656 -0.000000000019 -617.623311653 16 6.156556234022e+02 -3.358785641086e+03 1.166197210586e+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. 8.27506113e-01 -6.94173948e-01 5.75195879e-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 -0.024396440 0.014058609 -0.012591076 -0.027549753 0.018907041 -0.006449437 0.013668311 -0.003960806 0.004340039 0.003121463 -0.001764364 -0.005206871 -0.001623042 -0.016171402 0.006779526 0.018261036 0.000987866 0.002850284 -0.003211899 0.008126247 0.016756235 0.009296424 0.006383607 -0.012266431 0.004155145 0.008175937 -0.002450826 -0.009711580 0.011950838 0.005960573 -0.008044825 -0.014441000 -0.005035026 0.015335969 0.002487229 -0.008617539 -0.008810563 -0.014304297 -0.009534959 0.008101885 0.000061353 -0.001152556 -0.006734892 -0.000176919 -0.001210686 0.003262205 -0.000079862 -0.003387665 -0.008668226 -0.002343649 0.001075503 0.004641000 0.007278813 -0.000748999 0.001639796 -0.002138126 0.000083770 -0.003923004 0.006259927 0.004783604 0.003843710 -0.003909232 0.011655197 0.003372348 0.005722826 -0.001682908 0.003093465 -0.000348692 0.006502525 -0.004429831 0.005187696 0.003043141 -0.002908181 -0.002544862 -0.005467240 -0.003484814 -0.009141753 -0.004620833 0.008758155 0.000113929 -0.006396778 0.009831904 -0.008577693 -0.001550915 0.001758592 -0.005562080 0.013413964 0.003661075 -0.014599894 -0.000991100 -0.000184714 0.002499377 -0.004537346 -0.002120720 0.001863336 0.016654829 0.027549753 0.008485558 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.641822226155 -617.641938905688 -0.000116679533 -617.641934051861 0.000004853827 -617.641942134194 -0.000008082334 -617.641931350880 0.000010783315 -617.641931438953 -0.000000088073 -617.641931544856 -0.000000105903 -617.641931738374 -0.000000193518 -617.641931746440 -0.000000008066 -617.641931746586 -0.000000000146 -617.641931746610 -0.000000000024 -617.641931746611 -0.000000000002 -617.641931747 12 6.145125344396e+02 -3.310110127069e+03 1.142570090112e+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 V -18.757202 -18.751897 -9.947093 -9.942923 -9.942657 -9.907580 -9.905241 -9.899874 -9.897264 -9.896676 -9.896110 -9.894139 -9.891126 -9.887492 -0.933993 -0.915509 -0.806180 -0.737477 -0.680705 -0.657054 -0.645275 -0.620013 -0.599762 -0.555467 -0.518762 -0.499144 -0.492864 -0.463951 -0.460075 -0.454248 -0.434869 -0.427269 -0.411348 -0.405711 -0.380144 -0.377829 -0.350811 -0.343757 -0.334354 -0.330294 -0.313637 -0.306505 -0.304130 -0.303154 -0.282620 -0.281127 -0.275978 -0.272419 -0.268186 -0.254004 -0.212363 -0.206581 -0.199032 -0.024759 0.043741 0.059235 0.077061 0.083580 0.092043 0.096233 0.102690 0.110916 0.114326 0.120636 0.130006 0.138039 0.138205 0.143998 0.148924 0.152963 0.160219 0.165150 0.175869 0.178966 0.181959 0.189733 0.194142 0.200712 0.213858 0.214673 0.225422 0.228871 0.238268 0.247111 0.257641 0.269977 0.275736 0.291626 0.302099 0.304523 0.312598 0.318049 0.324254 0.329874 0.330975 0.340801 0.345926 0.356082 0.357749 0.377606 0.392194 0.409156 0.417406 0.418162 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2.676814 2.784083 2.689660 2.803022 2.774609 2.914638 2.886296 2.896100 2.797745 2.977161 3.037230 2.958106 3.018120 4.678507 5.221587 57.408286 57.405789 57.411746 57.413472 57.414821 57.385637 57.405430 57.414335 57.378956 57.375504 57.366745 57.392589 105.852895 105.843667 6.145125344396D+02 PT2187.700S Wed Aug 9 21:12:17 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 -0.206658 -0.399473 -0.212812 -0.152876 -0.267431 -0.271192 -0.576383 -0.066060 -0.514231 -0.505934 -0.253140 -0.239632 -0.251238 -0.372169 0.283556 0.260830 0.259267 0.261122 0.259871 0.223616 0.214388 0.233848 0.224469 0.229855 0.227763 0.249444 0.247366 0.199465 0.170663 0.183498 0.229972 0.330235 0.00000 -9.90758 -9.90524 -9.89987 -9.89726 -9.89668 -9.89611 -9.89414 -9.89113 -9.88749 -0.93399 -0.91551 -0.80618 -0.73748 -0.68071 -0.65705 -0.64528 -0.62001 -0.59976 -0.55547 -0.51876 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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 -18.75720 -18.75190 -9.94709 -9.94292 -9.94266 -9.90758 -9.90524 -9.89987 -9.89726 -9.89668 -9.89611 -9.89414 -9.89113 -9.88749 -0.93399 -0.91551 -0.80618 -0.73748 -0.68071 -0.65705 -0.64528 -0.62001 -0.59976 -0.55547 -0.51876 -0.49914 -0.49286 -0.46395 -0.46007 -0.45425 -0.43487 -0.42727 -0.41135 -0.40571 -0.38014 -0.37783 -0.35081 -0.34376 -0.33435 -0.33029 -0.31364 -0.30651 -0.30413 -0.30315 -0.28262 -0.28113 -0.27598 -0.27242 -0.26819 -0.25400 -0.21236 -0.20658 -0.19903 -0.02476 0.04374 0.05923 0.07706 0.08358 0.09204 0.09623 0.10269 0.11092 0.11433 0.12064 0.13001 0.13804 0.13821 0.14400 0.14892 0.15296 0.16022 0.16515 0.17587 0.17897 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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 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 1.13239 0.85934 0.94489 0.91971 1.06269 1.07149 1.27794 0.28348 0.25951 0.43545 1.13237 0.85948 0.94944 0.90337 1.20055 1.23365 0.99797 0.46493 0.46037 0.22305 1.17439 0.81401 0.72310 0.60179 0.85873 0.85428 0.88685 0.05607 0.07159 0.12802 1.17441 0.81404 0.72315 0.59758 0.84238 0.84262 0.90280 0.03275 0.03870 0.17453 1.17438 0.81406 0.72584 0.62665 0.88271 0.87098 0.85071 0.13611 0.10045 0.08702 1.17439 0.81408 0.72704 0.62040 0.88675 0.87572 0.83921 0.15072 0.11984 0.05297 1.17438 0.81411 0.72791 0.64707 0.86401 0.88673 0.88432 0.18533 0.23622 0.12022 1.17449 0.81396 0.74400 0.55279 0.74086 0.89143 0.89854 0.02544 0.05638 0.16070 1.17431 0.81422 0.72305 0.63463 0.85900 0.88349 0.91207 0.10999 0.16073 0.22030 1.17430 0.81416 0.72578 0.63195 0.86503 0.86865 0.92840 0.09638 0.14718 0.22823 1.17448 0.81408 0.75392 0.51645 0.85769 0.89745 0.81665 0.05257 0.15755 0.19278 1.17448 0.81407 0.75445 0.51891 0.89720 0.85157 0.82132 0.14126 0.04626 0.20751 1.17441 0.81418 0.74714 0.59417 0.89633 0.76997 0.92414 0.06361 0.09341 0.17232 1.17440 0.81422 0.74272 0.61290 0.81635 0.87119 0.89978 0.08709 0.12955 0.17755 0.51626 0.22427 0.51998 0.23267 0.51930 0.24020 0.51820 0.23546 0.51390 0.23533 0.51737 0.26766 0.51743 0.28817 0.51594 0.25738 0.51529 0.27161 0.51511 0.25817 0.51046 0.26778 0.51398 0.24785 0.51377 0.24838 0.51325 0.29256 0.51242 0.31603 0.51320 0.30971 0.51202 0.25768 0.49101 0.17949 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 -0.246889 -0.425200 -0.168808 -0.142951 -0.268906 -0.261119 -0.540292 -0.058581 -0.491794 -0.480064 -0.233626 -0.227031 -0.249686 -0.325764 0.259463 0.247354 0.240498 0.246333 0.250773 0.214964 0.194399 0.226683 0.213093 0.226720 0.221761 0.238168 0.237849 0.194192 0.171553 0.177096 0.230305 0.329505 0.00000 9.60491134e-01 -6.03070175e-01 5.16032654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4413 -1.5329 1.3116 3.1670 -101.0002 -82.2469 -80.4614 9.7171 -6.6395 1.3731 -13.0973 5.6559 7.4414 9.7171 -6.6395 1.3731 111.7533 0.5087 -1.7225 -4.7681 -19.6672 12.0750 -14.3206 1.2155 -6.3181 0.8922 -3822.7815 -922.6647 -302.5539 92.2934 -113.7156 -2.9560 9.4089 -14.5930 -2.7143 -690.6272 -501.6191 -202.5055 16.9312 -10.6053 -4.4578 0 -617.6419317 4.674E-9 3.745E-5 -9.7375575,4.2050362,5.5325213,7.224398,-4.9362933,1.020855 C01 [X(C12H18O2)] 0.9604911 -0.6030702 0.5160327 @ -0.000111516 0.000074339 -0.000031126 0.000016481 -0.000020948 0.000026770 -0.000022298 0.000086286 -0.000047060 -0.000116762 0.000024127 -0.000032773 0.000063412 -0.000050640 0.000046520 0.000088683 -0.000102985 0.000061862 -0.000023699 0.000023910 -0.000026530 0.000151696 -0.000000760 0.000057331 0.000004632 -0.000000462 -0.000030066 0.000019792 -0.000012325 0.000028705 0.000025394 0.000028825 -0.000004508 -0.000053180 -0.000004906 0.000002947 -0.000054424 -0.000088729 0.000003997 0.000059452 -0.000007682 0.000003427 0.000005319 -0.000011095 0.000006911 0.000011244 -0.000002545 0.000006599 -0.000000387 0.000020114 -0.000005075 -0.000019544 0.000001553 -0.000011693 0.000000118 -0.000000825 -0.000012197 0.000003924 -0.000009945 -0.000016106 -0.000016401 0.000011326 -0.000020656 0.000008119 -0.000012707 0.000011851 0.000006622 -0.000013924 -0.000002732 0.000006395 -0.000010194 -0.000024988 0.000005614 -0.000021926 -0.000011099 -0.000016819 0.000010007 0.000015065 -0.000007161 0.000010974 0.000008459 -0.000010928 0.000015238 0.000020558 -0.000004144 0.000027603 -0.000008097 -0.000020425 0.000025333 -0.000000405 0.000001985 0.000004419 0.000000177 -0.000001195 0.000008544 -0.000016069 176.12719999999996 AuxInfo=1/0/N:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000110615 EM64L-G09RevD.01 9-Aug-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:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;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-13951.inp" -scrdir="/scratch/" chk=000110615-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110615 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| 0.000160 0.000049 0.016761 0.005048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.218971e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.3855999329 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:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014960 0.000000 2.542589 5.420599 0.000000 3.737697 6.730309 1.582348 0.000000 3.614885 6.084510 1.579028 2.471024 0.000000 4.889065 7.745459 2.470853 1.579857 2.281991 0.000000 4.480360 7.015690 2.423689 2.423387 1.563047 1.563036 0.000000 1.469600 4.310539 1.559785 2.507850 2.667968 3.562344 3.178072 0.000000 3.709664 6.568127 2.507693 1.560209 3.551383 2.657944 3.158742 2.436607 0.000000 2.440165 5.143349 2.465024 2.464323 3.782807 3.784121 3.853977 1.541950 1.549176 0.000000 4.783757 7.293625 2.487662 2.890851 1.537364 2.340613 2.373735 3.940010 4.337141 4.848348 0.000000 5.420022 8.182378 2.890462 2.490563 2.340888 1.537534 2.373430 4.343316 3.936874 4.849944 1.365197 0.000000 1.460098 2.521891 3.112215 4.599822 3.632515 5.454231 4.757018 2.449272 4.866514 3.775801 4.776595 5.720740 0.000000 2.437403 1.465988 4.530818 5.972082 5.128911 6.938789 6.287097 3.775240 6.133882 4.857045 6.167269 7.149302 1.530166 0.000000 2.556720 5.312028 1.105348 2.243453 2.231966 3.236421 3.390073 2.176617 3.264244 3.022493 2.675374 3.232856 3.012970 4.235471 0.000000 4.240256 7.243391 2.236626 1.103946 3.224250 2.221520 3.380431 3.259260 2.201202 3.033404 3.214784 2.660016 5.148821 6.400113 2.400019 0.000000 3.557021 5.560740 2.272305 3.471619 1.102019 3.338861 2.285040 2.922951 4.366142 4.297358 2.252209 3.318908 3.156934 4.599765 2.749699 4.235902 0.000000 5.767448 8.640847 3.467926 2.266591 3.338999 1.101217 2.286351 4.373557 2.903994 4.292216 3.321052 2.255008 6.442003 7.922198 4.243465 2.737208 4.353616 0.000000 5.444803 7.795357 3.436300 3.436305 2.232356 2.232356 1.102856 4.207549 4.187223 4.934947 2.667560 2.666661 5.534768 7.052356 4.315053 4.303844 2.685474 2.690170 0.000000 4.230888 6.640094 2.689474 2.687763 2.251017 2.250190 1.105440 2.864272 2.838604 3.392308 3.391465 3.391004 4.634592 6.130134 3.777619 3.772093 2.727823 2.725601 1.802896 0.000000 2.109773 4.373348 2.204617 3.078469 2.687207 3.727403 2.906679 1.115911 2.880467 2.200774 4.168620 4.623160 2.651097 4.017285 3.027213 4.024734 2.706643 4.474194 3.799208 2.326793 0.000000 4.521537 7.344888 3.423840 2.226263 4.528283 3.279965 4.089547 3.407296 1.104322 2.216001 5.104667 4.498372 5.783884 6.953088 3.996041 2.399263 5.406954 3.253230 5.058967 3.826978 3.937581 0.000000 4.255189 6.935469 3.060266 2.205817 3.698319 2.683851 2.876915 2.865844 1.107508 2.193830 4.606414 4.165339 5.280125 6.611023 4.011915 3.050078 4.441637 2.709060 3.770335 2.284186 2.880717 1.778358 0.000000 2.876818 5.077828 3.440285 3.447583 4.597973 4.608279 4.497383 2.215848 2.236045 1.103768 5.795709 5.801455 4.180627 5.107256 4.048559 4.070908 4.981512 4.992316 5.514473 3.800645 2.472632 2.731732 2.483526 0.000000 2.509854 5.138001 2.853312 2.865978 4.370461 4.383843 4.679011 2.153640 2.199185 1.106545 5.242334 5.250222 3.943357 4.799686 3.018282 3.050381 4.900753 4.915746 5.780630 4.377647 3.071719 2.476156 3.098350 1.785172 0.000000 5.254907 7.523930 3.238741 3.842804 2.341713 3.410931 3.395408 4.662723 5.318835 5.687327 1.093622 2.208130 5.019327 6.270592 3.106692 4.000268 2.682235 4.353203 3.545897 4.393746 4.934095 6.063710 5.660330 6.657170 5.967083 0.000000 6.358575 9.152352 3.842634 3.242305 3.411186 2.341793 3.394833 5.323108 4.663538 5.689803 2.208225 1.093534 6.690428 8.070959 4.019259 3.092882 4.350617 2.685528 3.544452 4.392852 5.677489 5.026928 4.939380 6.666819 5.980569 2.695680 0.000000 2.126149 3.453163 2.856234 4.425627 3.163947 5.147098 4.534810 2.795986 5.043590 4.204269 4.046975 5.123019 1.113644 2.163760 2.524381 4.868194 2.669564 6.207792 5.240547 4.675110 3.117863 5.958855 5.522207 4.828488 4.319416 4.110634 6.031573 0.000000 2.123251 2.771003 3.409107 4.853215 3.561054 5.468117 4.486428 2.648056 5.034439 4.048369 4.880112 5.841395 1.118109 2.189342 3.619471 5.587761 2.883853 6.413286 5.136089 4.237074 2.357973 6.044801 5.214620 4.296425 4.482209 5.195273 6.880377 1.798610 0.000000 3.382550 2.130496 5.137117 6.664837 5.467689 7.476959 6.726175 4.590709 6.991952 5.815235 6.397968 7.516887 2.154734 1.112968 4.791272 7.095175 4.775990 8.507425 7.369706 6.667110 4.729120 7.861449 7.428600 6.114302 5.805480 6.337985 8.420903 2.398751 2.566103 0.000000 2.614710 2.047389 4.693586 6.037921 5.522091 7.162884 6.737835 4.048050 6.222676 4.922988 6.401896 7.310936 2.165685 1.102538 4.188851 6.285000 5.158701 8.138995 7.581524 6.649251 4.549800 6.916434 6.857752 5.255808 4.616327 6.463665 8.148073 2.559285 3.096314 1.801221 0.000000 3.190266 0.990727 5.440217 6.738531 5.931002 7.615987 6.725142 4.252694 6.514287 5.152650 7.251018 8.138960 2.618819 2.021014 5.516503 7.383787 5.328973 8.477854 7.431122 6.258293 4.060944 7.362853 6.725353 4.984225 5.352549 7.545166 9.160227 3.619337 2.447573 2.514912 2.869934 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:12,11,9,10,14,13,7,6,5,4,8,3,2,1/CRV:1.3,2.3/rA:32OOCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s3;s4;s8s9;s5;s6s11;s1;s2s13;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3623684 0.3889221 0.3310062 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= 6817 LenP2D= 23168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -617.383181387573 -617.438953285945 -0.055771898372 -617.631022251657 -0.192068965712 -617.637403939423 -0.006381687767 -617.641690539635 -0.004286600212 -617.641907796565 -0.000217256930 -617.641929582813 -0.000021786248 -617.641936405105 -0.000006822291 -617.641940001283 -0.000003596179 -617.641940236476 -0.000000235193 -617.641940249129 -0.000000012653 -617.641940350171 -0.000000101042 -617.641940359401 -0.000000009230 -617.641940359662 -0.000000000262 -617.641940359716 -0.000000000054 -617.641940359710 0.000000000006 -617.641940360 16 6.145125259505e+02 -3.310110235240e+03 1.142570168997e+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= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 939523596 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= 1.46D+02 4.44D+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= 4.80D+01 2.55D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.04D-01 3.01D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.60D-05 8.64D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 1.74D-09 5.13D-06. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 6.66D-14 2.02D-08. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 1.01D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.076 1.641 126.392 -2.262 2.350 103.236 221.600 13.498 210.452 -5.325 2.054 182.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1777.400S Wed Aug 9 21:19:44 2017 -18.75720 -18.75190 -9.94709 -9.94292 -9.94266 -9.90758 -9.90524 -9.89988 -9.89726 -9.89667 -9.89611 -9.89414 -9.89112 -9.88749 -0.93399 -0.91551 -0.80618 -0.73748 -0.68071 -0.65705 -0.64527 -0.62001 -0.59976 -0.55547 -0.51876 -0.49914 -0.49286 -0.46395 -0.46007 -0.45425 -0.43487 -0.42727 -0.41135 -0.40571 -0.38014 -0.37783 -0.35081 -0.34376 -0.33435 -0.33029 -0.31364 -0.30650 -0.30413 -0.30315 -0.28262 -0.28113 -0.27598 -0.27242 -0.26819 -0.25400 -0.21236 -0.20658 -0.19903 -0.02476 0.04374 0.05924 0.07706 0.08358 0.09204 0.09623 0.10269 0.11092 0.11433 0.12064 0.13001 0.13804 0.13821 0.14400 0.14892 0.15296 0.16022 0.16515 0.17587 0.17897 0.18196 0.18973 0.19414 0.20071 0.21386 0.21467 0.22542 0.22887 0.23827 0.24711 0.25764 0.26998 0.27574 0.29163 0.30210 0.30453 0.31260 0.31805 0.32426 0.32987 0.33098 0.34080 0.34593 0.35609 0.35774 0.37761 0.39219 0.40916 0.41741 0.41817 0.42761 0.43136 0.44154 0.45205 0.46488 0.46990 0.47349 0.50081 0.51965 0.52916 0.54648 0.55724 0.55926 0.58653 0.59533 0.62004 0.64201 0.66032 0.66442 0.68862 0.69601 0.76389 0.78383 0.81145 0.85736 0.87275 0.89284 0.91431 0.92242 0.93308 0.95940 0.96442 0.98653 1.00972 1.02340 1.04480 1.05419 1.07543 1.07792 1.10163 1.11219 1.12594 1.16432 1.16674 1.18119 1.20130 1.21111 1.23233 1.24898 1.25775 1.29345 1.32092 1.35231 1.41318 1.45827 1.54619 1.64430 1.80026 22.41667 22.47554 22.53407 22.57453 22.58307 22.59912 22.64919 22.65483 22.67150 22.68821 22.69630 22.72109 41.48117 41.57146 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 -0.246895 -0.425199 -0.168860 -0.142895 -0.268924 -0.261194 -0.540280 -0.058489 -0.491760 -0.480113 -0.233610 -0.227010 -0.249705 -0.325778 0.259474 0.247352 0.240486 0.246333 0.250777 0.214964 0.194382 0.226677 0.213085 0.226718 0.221761 0.238175 0.237854 0.194199 0.171560 0.177099 0.230310 0.329506 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 -0.246895 -0.095693 0.090614 0.104457 -0.028439 -0.014860 -0.074539 0.135893 -0.051998 -0.031633 0.004564 0.010844 0.116054 0.081632 0.00000 9.46902021e-01 -6.20381763e-01 5.20583555e-01 1.45076465e+02 1.64071092e+00 1.26391500e+02 -2.26181685e+00 2.34972072e+00 1.03236274e+02 -11.6983 0.0008 0.0010 0.0010 5.8223 10.2563 39.9773 57.6027 81.9065 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 39.9097 57.5719 81.8699 107.1482 142.1231 178.3624 188.5497 250.6485 273.1412 293.1232 371.9707 401.5689 411.8488 453.9098 469.2607 513.6791 572.9044 612.3485 681.2685 711.3998 762.1945 767.7741 828.0445 840.1205 856.9807 863.1863 892.5142 900.0331 910.4923 918.4793 927.1372 941.9153 970.2653 974.7742 991.9652 1002.4397 1015.9577 1024.6581 1033.4916 1059.2939 1078.4996 1087.8286 1091.7865 1103.6073 1115.4977 1136.5955 1145.0304 1169.1517 1173.5241 1192.2160 1226.8251 1231.0732 1252.0937 1256.4046 1259.2008 1264.7665 1274.4702 1284.0443 1288.8619 1306.4481 1310.2229 1312.8195 1314.3617 1336.4632 1386.6812 1391.5028 1458.1552 1467.6781 1471.3226 1472.8386 1485.2810 1580.9431 2883.4613 2901.2405 2939.6090 2955.4111 2988.6066 3005.0752 3009.0154 3020.0667 3033.6611 3059.8251 3062.0345 3074.1711 3076.4265 3083.7687 3086.9992 3151.2054 3184.5784 3559.1253 4.1636 3.8590 2.6243 2.0560 2.9484 2.6329 2.1709 2.7814 2.1388 3.0427 3.0799 3.4881 3.4445 3.1878 2.2936 2.0399 2.4015 3.1058 2.6128 1.7111 3.9738 3.5994 2.6835 2.9795 2.1309 2.5321 2.2795 2.2829 2.1723 1.5167 1.9611 2.8417 1.8768 2.1726 1.9823 2.1711 1.5495 1.8061 1.5780 2.5756 2.8837 2.1158 1.9720 1.1802 2.1629 1.5507 1.3425 1.3188 1.6137 1.4737 1.5445 1.3285 1.2556 1.2429 1.3647 1.4047 1.4547 1.3088 1.3302 1.4093 1.3891 1.3377 1.7043 1.3379 1.2603 1.3920 1.0807 1.0895 1.0825 1.1007 1.0929 5.8049 1.0617 1.0834 1.0809 1.0862 1.0637 1.0625 1.0613 1.0853 1.0880 1.0976 1.0889 1.0932 1.1028 1.0928 1.1032 1.0870 1.1095 1.0662 0.0039 0.0075 0.0104 0.0139 0.0351 0.0494 0.0455 0.1030 0.0940 0.1540 0.2511 0.3314 0.3442 0.3870 0.2976 0.3171 0.4644 0.6862 0.7145 0.5102 1.3601 1.2501 1.0841 1.2390 0.9221 1.1116 1.0698 1.0895 1.0610 0.7538 0.9932 1.4854 1.0410 1.2163 1.1492 1.2854 0.9423 1.1173 0.9931 1.7028 1.9762 1.4752 1.3849 0.8469 1.5857 1.1803 1.0371 1.0621 1.3093 1.2341 1.3696 1.1862 1.1598 1.1560 1.2749 1.3239 1.3922 1.2714 1.3019 1.4172 1.4050 1.3583 1.7347 1.4080 1.4278 1.5880 1.3539 1.3827 1.3807 1.4068 1.4206 8.5482 5.2010 5.3730 5.5032 5.5896 5.5976 5.6533 5.6616 5.8324 5.8993 6.0545 6.0152 6.0872 6.1494 6.1227 6.1943 6.3596 6.6297 7.9578 2.2518 1.5764 9.7016 27.0573 2.5678 40.5561 72.5397 1.2497 35.1781 3.9020 2.3660 0.6134 5.9536 1.8235 6.4526 5.6541 9.1013 0.8776 6.1614 60.9980 1.4402 3.9390 14.7245 11.6531 7.1905 22.5270 3.3064 4.6103 1.2502 4.4768 3.3457 9.1415 2.9429 1.0876 10.6656 14.2956 10.6413 96.4784 7.2711 52.7879 9.3092 38.7387 29.1457 0.8388 0.9218 0.0376 2.3955 16.1684 5.5646 3.0569 2.0989 2.7265 7.5637 1.1035 1.2781 1.5648 2.6606 0.5471 0.7761 8.5559 8.9835 7.3220 8.7480 36.3343 11.8559 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