Gaussian 09 GINC-KIMIK2032 CBGUSER 000185966 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.13246099999986 0 1 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26486.inp" -scrdir="/scratch/" chk=000185966.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185966 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 2 3 4 9 5 6 7 10 8 11 12 14 13 15 20 21 22 16 23 17 24 18 25 19 26 27 28 29 30 31 32 18 33 19 34 35 36 1.6603 1.6808 1.4748 1.8471 1.4032 1.3954 1.4112 1.3981 1.4112 1.4002 1.4016 1.4883 1.4018 1.491 1.0986 1.0995 1.1005 1.3978 1.0894 1.3965 1.0942 1.3989 1.089 1.3981 1.0892 1.1075 1.1004 1.0955 1.0993 1.0981 1.1019 1.3981 1.0888 1.3987 1.0895 1.0889 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 2 2 7 3 3 8 5 5 12 6 6 13 1 1 1 20 20 21 5 5 16 6 6 17 7 7 18 8 8 19 7 7 7 27 27 28 8 8 8 30 30 31 10 10 18 11 11 19 12 12 16 13 13 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 5 6 7 10 10 8 11 11 12 14 14 13 15 15 20 21 22 21 22 22 16 23 23 17 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 16 35 35 17 36 36 97.6099 117.9067 99.4648 114.6321 105.3496 118.7725 115.4589 114.9183 117.9273 118.9692 122.8413 116.4412 120.9714 122.4091 117.2527 120.7719 121.9732 117.5781 121.319 121.1019 111.6926 111.142 111.0998 107.6488 107.5471 107.5125 118.3714 120.6884 120.9382 118.5222 120.7786 120.6973 120.7911 119.5235 119.6852 120.7613 119.4706 119.768 110.5557 111.2122 113.0553 106.3671 107.4693 107.8775 111.4834 111.4785 111.8195 107.3946 106.7155 107.6915 120.1531 119.6596 120.1871 120.2884 119.576 120.1355 120.59 119.5992 119.8107 120.4375 119.7147 119.8477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 2 2 10 10 2 2 7 7 3 3 11 11 3 3 8 8 5 5 14 14 5 5 5 12 12 12 6 6 15 15 6 6 6 13 13 13 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 10 10 33 33 11 11 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 5 5 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 7 10 8 11 12 14 12 14 16 23 16 23 13 15 13 15 17 24 17 24 18 25 18 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 12 35 12 35 13 36 13 36 -78.0065 45.1268 174.9547 -177.6465 56.8522 -75.5995 131.6143 -108.1426 11.5294 30.9541 151.1972 -89.1308 -99.1233 21.1198 140.7918 102.4396 -83.2738 119.0329 -65.7054 174.0038 -6.5208 -0.046 179.4294 -174.0843 6.4218 -0.0936 -179.5875 175.7116 -3.9343 0.5241 -179.1218 -175.6731 4.8275 -0.6992 179.8014 0.1115 179.9441 -179.3571 0.4754 -69.7979 48.1304 169.6686 109.6523 -132.4194 -10.8811 -0.021 -179.9155 179.6257 -0.2687 130.763 -109.2296 11.3881 -48.8705 71.1369 -168.2454 0.1693 -179.6881 179.6619 -0.1955 0.3684 -179.7522 179.8682 -0.2524 -0.0377 179.825 -179.87 -0.0073 -0.2904 179.8799 179.6037 -0.226 -0.1073 -179.9697 179.7493 -0.1131 0.1131 179.9425 -179.7657 0.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10451 LenP2D= 33104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00154 0.00234 0.00577 0.00821 0.01495 0.01572 0.01723 0.02010 0.02071 0.02085 0.02090 0.02099 0.02108 0.02113 0.02118 0.02122 0.02135 0.02143 0.02166 0.02211 0.02247 0.02371 0.02600 0.02849 0.06002 0.06052 0.07230 0.07252 0.07332 0.07343 0.07653 0.11198 0.12161 0.12886 0.14420 0.15429 0.15814 0.15978 0.15997 0.16000 0.16003 0.16005 0.16011 0.16020 0.16032 0.16059 0.16101 0.16136 0.16208 0.16286 0.16554 0.16894 0.21748 0.21901 0.22061 0.22548 0.22728 0.23107 0.23855 0.24616 0.24720 0.25223 0.25526 0.26912 0.30870 0.32909 0.33411 0.33547 0.33632 0.33662 0.33771 0.33829 0.33847 0.33894 0.34123 0.34240 0.34778 0.34880 0.34898 0.34927 0.34933 0.34952 0.34965 0.35040 0.37355 0.39187 0.41560 0.41801 0.42013 0.42588 0.45217 0.45311 0.45575 0.45805 0.45960 0.46333 0.46650 0.47492 0.47975 0.57998 0.64324 RFO step: Lambda=-8.21315411D-08. 1 2 3 0.00124771 0.00000188 0.00000000 0.00000070 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.31442 3.30719 3.01138 3.48119 2.70159 2.69863 2.68340 2.66736 2.68473 2.66911 2.67741 2.86236 2.67670 2.86318 2.07866 2.07883 2.07720 2.66909 2.06715 2.66932 2.06916 2.67219 2.07209 2.67211 2.07230 2.09057 2.08800 2.08463 2.08486 2.08924 2.08954 2.67033 2.06983 2.66946 2.06974 2.06999 2.06969 1.82508 2.01774 1.73881 2.03148 1.72205 2.07979 2.16638 2.18819 2.03439 2.10727 2.14003 2.00590 2.13802 2.13868 2.04136 2.11120 2.13060 2.04301 2.10956 2.13059 1.89857 1.89712 1.89883 1.92218 1.92393 1.92267 2.07617 2.09084 2.11610 2.07360 2.09706 2.11252 2.12173 2.07049 2.09094 2.12247 2.06886 2.09185 1.93550 1.94340 1.93585 1.86335 1.88804 1.89520 1.93563 1.94024 1.94356 1.89159 1.89360 1.85646 2.09374 2.08767 2.10177 2.09838 2.08325 2.10154 2.09326 2.09243 2.09749 2.09014 2.09403 2.09902 -1.60973 0.64770 2.89927 1.40454 -0.84465 -3.09178 2.98671 -1.20337 0.89048 1.12801 -3.06207 -0.96822 -1.08633 1.00677 3.10063 2.22594 -0.97294 -2.68910 0.48819 3.07241 -0.07703 -0.01073 3.12301 -3.07958 0.07468 0.00119 -3.12774 -3.11187 0.02268 -0.00599 3.12855 3.11685 -0.02092 0.01366 -3.12410 0.01179 -3.13759 -3.12186 0.01194 -1.05884 1.01337 3.12605 2.07450 -2.13648 -0.02380 -0.00382 3.14135 -3.13827 0.00690 3.08435 -1.09303 0.97374 -0.06465 2.04115 -2.17526 0.00766 -3.13659 3.13640 -0.00786 -0.01153 3.13620 3.12620 -0.00926 -0.00346 3.13644 -3.13717 0.00273 0.00569 -3.13743 -3.13952 0.00055 -0.00659 3.13670 3.13769 -0.00220 0.00219 -3.13787 3.13759 -0.00248 0.00003 0.00005 -0.00007 0.00001 0.00005 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00011 0.00004 -0.00005 0.00000 -0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00015 -0.00017 0.00000 -0.00004 -0.00007 0.00015 -0.00017 0.00009 0.00010 -0.00011 0.00000 -0.00009 0.00010 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00008 -0.00007 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00002 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00041 0.00036 0.00045 0.00050 0.00063 0.00051 0.00090 0.00097 0.00093 0.00076 0.00083 0.00079 0.00077 0.00084 0.00080 -0.00150 -0.00171 -0.00047 -0.00042 -0.00018 -0.00017 0.00004 0.00005 0.00010 0.00022 -0.00011 0.00000 0.00009 0.00006 0.00005 0.00002 -0.00007 -0.00017 -0.00003 -0.00012 0.00005 -0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 -0.00061 -0.00064 -0.00064 -0.00063 -0.00066 -0.00066 0.00010 0.00005 -0.00001 -0.00006 -0.00004 -0.00003 0.00006 0.00007 -0.00007 -0.00002 0.00001 0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00001 -0.00005 0.00004 0.00000 0.00008 0.00009 0.00006 0.00008 0.00008 0.00011 -0.00009 0.00005 0.00007 0.00004 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00015 0.00002 -0.00002 0.00007 -0.00019 0.00019 0.00014 -0.00020 0.00007 -0.00006 0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 -0.00006 0.00008 -0.00004 -0.00003 0.00008 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00005 0.00001 -0.00005 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-0.00168 -0.00170 -0.00159 -0.00176 -0.00178 -0.00167 0.00007 0.00011 0.00028 0.00033 -0.00238 -0.00255 -0.00262 -0.00260 -0.00277 -0.00285 -0.00008 -0.00004 -0.00002 0.00002 0.00011 0.00005 -0.00014 -0.00020 0.00003 0.00004 -0.00005 -0.00004 0.00002 -0.00004 -0.00002 -0.00008 0.00003 0.00002 -0.00001 -0.00001 -0.00012 -0.00005 -0.00006 0.00001 3.31456 3.30718 3.01132 3.48119 2.70166 2.69866 2.68336 2.66733 2.68475 2.66911 2.67741 2.86236 2.67669 2.86320 2.07867 2.07880 2.07721 2.66907 2.06715 2.66934 2.06915 2.67217 2.07208 2.67212 2.07230 2.09059 2.08797 2.08463 2.08485 2.08927 2.08949 2.67036 2.06983 2.66942 2.06975 2.06999 2.06968 1.82535 2.01752 1.73866 2.03147 1.72196 2.08001 2.16602 2.18846 2.03463 2.10695 2.14010 2.00575 2.13816 2.13869 2.04132 2.11118 2.13065 2.04302 2.10956 2.13059 1.89855 1.89721 1.89874 1.92221 1.92387 1.92271 2.07616 2.09077 2.11619 2.07356 2.09709 2.11253 2.12170 2.07053 2.09093 2.12248 2.06881 2.09189 1.93547 1.94335 1.93591 1.86337 1.88795 1.89529 1.93561 1.94015 1.94357 1.89152 1.89380 1.85644 2.09369 2.08772 2.10177 2.09843 2.08317 2.10157 2.09332 2.09238 2.09748 2.09011 2.09405 2.09902 -1.60838 0.64910 2.90069 1.40617 -0.84294 -3.09028 2.98844 -1.20155 0.89235 1.12951 -3.06048 -0.96658 -1.08487 1.00832 3.10222 2.22331 -0.97550 -2.69045 0.48691 3.07245 -0.07707 -0.01074 3.12292 -3.07958 0.07462 0.00126 -3.12772 -3.11188 0.02245 -0.00606 3.12826 3.11677 -0.02076 0.01365 -3.12387 0.01175 -3.13755 -3.12182 0.01206 -1.06052 1.01167 3.12447 2.07274 -2.13826 -0.02546 -0.00375 3.14146 -3.13798 0.00722 3.08197 -1.09558 0.97112 -0.06726 2.03838 -2.17810 0.00758 -3.13664 3.13638 -0.00785 -0.01142 3.13625 3.12606 -0.00945 -0.00342 3.13648 -3.13722 0.00269 0.00571 -3.13747 -3.13954 0.00047 -0.00656 3.13673 3.13768 -0.00222 0.00208 -3.13792 3.13753 -0.00247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000015 0.005154 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.955214e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 2 3 4 9 5 6 7 10 8 11 12 14 13 15 20 21 22 16 23 17 24 18 25 19 26 27 28 29 30 31 32 18 33 19 34 35 36 1.7539 1.7501 1.5936 1.8422 1.4296 1.4281 1.42 1.4115 1.4207 1.4124 1.4168 1.5147 1.4164 1.5151 1.1 1.1001 1.0992 1.4124 1.0939 1.4125 1.095 1.4141 1.0965 1.414 1.0966 1.1063 1.1049 1.1031 1.1033 1.1056 1.1057 1.4131 1.0953 1.4126 1.0953 1.0954 1.0952 -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 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 2 2 2 3 3 4 1 1 2 2 7 3 3 8 5 5 12 6 6 13 1 1 1 20 20 21 5 5 16 6 6 17 7 7 18 8 8 19 7 7 7 27 27 28 8 8 8 30 30 31 10 10 18 11 11 19 12 12 16 13 13 17 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 9 4 9 9 5 6 7 10 10 8 11 11 12 14 14 13 15 15 20 21 22 21 22 22 16 23 23 17 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 19 34 34 16 35 35 17 36 36 104.5696 115.608 99.6263 116.3954 98.6661 119.1631 124.1244 125.3738 116.5621 120.7374 122.6147 114.9298 122.4995 122.5376 116.9611 120.9627 122.0746 117.056 120.8688 122.0739 108.7799 108.697 108.795 110.1327 110.2332 110.1609 118.956 119.7963 121.2436 118.8087 120.1526 121.0383 121.5662 118.6305 119.8018 121.6086 118.5368 119.8543 110.8957 111.3487 110.9162 106.7619 108.1766 108.587 110.9033 111.1676 111.358 108.3801 108.4955 106.3673 119.9627 119.6144 120.4227 120.2284 119.3612 120.4095 119.9348 119.8877 120.1774 119.756 119.979 120.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 2 2 10 10 2 2 7 7 3 3 11 11 3 3 8 8 5 5 14 14 5 5 5 12 12 12 6 6 15 15 6 6 6 13 13 13 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 10 10 33 33 11 11 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 5 5 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 5 5 5 6 6 6 20 21 22 20 21 22 20 21 22 7 10 8 11 12 14 12 14 16 23 16 23 13 15 13 15 17 24 17 24 18 25 18 25 27 28 29 27 28 29 19 26 19 26 30 31 32 30 31 32 18 33 18 33 19 34 19 34 16 35 16 35 17 36 17 36 12 35 12 35 13 36 13 -92.231 37.1107 166.1157 80.4744 -48.3947 -177.146 171.1261 -68.948 51.021 64.6302 -175.4438 -55.4749 -62.242 57.6839 177.6529 127.5367 -55.7451 -154.0742 27.9714 176.0362 -4.4135 -0.6148 178.9355 -176.4467 4.2791 0.0681 -179.2061 -178.2967 1.2992 -0.3432 179.2527 178.5824 -1.1985 0.7829 -178.998 0.6757 -179.7707 -178.8693 0.6844 -60.667 58.0618 179.1096 118.86 -122.4112 -1.3634 -0.2188 179.9858 -179.8095 0.3951 176.7204 -62.6259 55.7915 -3.7042 116.9494 -124.6332 0.439 -179.7136 179.7023 -0.4504 -0.6607 179.6908 179.1182 -0.5304 -0.1981 179.7049 -179.7466 0.1564 0.3261 -179.7612 -179.8812 0.0315 -0.3776 179.7198 179.7764 -0.1263 0.1256 -179.7868 179.7705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.660299 0.000000 1.680841 2.514151 0.000000 1.474786 2.687681 2.658301 0.000000 2.593963 1.403234 3.111957 3.114223 0.000000 2.597841 3.829458 1.395404 3.139676 4.420872 0.000000 3.510493 2.411501 3.348423 4.169442 1.411174 4.628618 0.000000 3.640548 4.733461 2.385866 4.403971 5.485617 1.411209 5.553417 0.000000 1.847053 2.678949 2.807216 2.865119 4.014220 3.355257 4.915881 3.804902 0.000000 3.334759 2.413297 4.200174 3.291229 1.398062 5.375619 2.466954 6.575079 4.759998 0.000000 3.199202 4.590062 2.432818 3.073542 4.952209 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32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|36 H 1S|2S 0.74223 1.22733 0.95366 1.02649 1.04263 0.22635 1.82935 1.83004 1.83517 0.16579 0.16528 0.16418 0.55556 0.57266 0.61492 0.32363 0.31416 0.13057 1.13228 0.85943 0.93028 0.94980 1.02541 1.22742 1.21374 0.28597 0.46031 0.46653 1.13228 0.85939 0.92641 0.96876 1.06785 1.11452 1.28222 0.31511 0.40542 0.49340 1.13251 0.85916 0.95451 1.00356 1.16870 1.20071 1.03410 0.44886 0.46214 0.31176 1.17438 0.81385 0.76749 0.32960 0.80413 0.86744 0.88483 0.13512 -0.01969 0.04167 1.17439 0.81386 0.76592 0.34120 0.74833 0.84376 0.96480 -0.02357 0.21985 0.01155 1.17437 0.81393 0.76113 0.36146 0.85023 0.87870 0.87124 0.02851 -0.08558 -0.00566 1.17436 0.81394 0.75781 0.36664 0.91075 0.78970 0.90323 -0.10229 0.18399 -0.10592 1.17410 0.81435 0.71451 0.81837 0.94488 0.90860 0.92371 0.21635 0.19444 0.21102 1.17435 0.81404 0.75541 0.51593 0.84837 0.91317 0.87336 0.10659 0.20075 0.11733 1.17434 0.81403 0.75452 0.51950 0.92907 0.77952 0.92753 0.07746 0.18727 0.12946 1.17437 0.81404 0.75398 0.52699 0.84859 0.90237 0.87678 0.14868 0.21311 0.13852 1.17436 0.81405 0.75270 0.53297 0.90916 0.78480 0.93655 0.09030 0.21853 0.12976 1.17413 0.81429 0.72087 0.74442 0.93963 0.92665 0.89048 0.21555 0.22383 0.17427 1.17414 0.81431 0.72144 0.72853 0.94519 0.92579 0.88426 0.24899 0.22119 0.15852 1.17438 0.81415 0.75531 0.51158 0.84848 0.88761 0.88821 0.12568 0.03088 0.18043 1.17438 0.81413 0.75515 0.52173 0.90385 0.77731 0.94196 0.00598 0.21745 0.10838 1.17438 0.81414 0.75581 0.51053 0.85769 0.89134 0.87352 0.19476 0.07070 0.09249 1.17438 0.81414 0.75516 0.51314 0.92677 0.78018 0.91723 0.15418 0.23520 -0.02685 0.50313 0.22268 0.50073 0.21830 0.49878 0.21637 0.51337 0.23237 0.50743 0.20706 0.51943 0.23982 0.51923 0.24090 0.50166 0.21472 0.50877 0.25943 0.51466 0.26857 0.51017 0.25336 0.51145 0.26203 0.50777 0.22938 0.51872 0.24869 0.51801 0.24638 0.51926 0.25142 0.51915 0.24943 1.5387 -0.1169 -2.4435 2.8899 -109.3454 -114.0897 -115.4282 -2.7920 -7.1896 3.5560 3.6090 -1.1353 -2.4738 -2.7920 -7.1896 3.5560 56.3384 9.2321 -0.4100 1.7499 48.8123 24.6020 11.9201 19.5057 -6.1493 13.6554 -5210.5744 -1153.1598 -1282.5198 -169.5587 293.6562 -244.9610 62.4488 393.6840 64.9349 -1068.3276 -991.9000 -415.6820 15.1999 131.5586 -23.1812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753915 0.000000 1.750087 2.771882 0.000000 1.593552 2.834017 2.842862 0.000000 2.816616 1.429620 3.660964 3.358727 0.000000 2.827683 3.562527 1.428055 3.461056 3.975863 0.000000 3.906650 2.423991 4.267522 4.638907 1.419992 4.319405 0.000000 4.030480 4.505192 2.401678 4.858598 4.887913 1.420697 4.865699 0.000000 1.842165 2.747794 2.725421 2.965466 4.132177 4.129859 5.120376 5.045788 0.000000 3.380099 2.469596 4.502968 3.250515 1.411509 4.720159 2.483817 5.814815 4.801094 0.000000 3.270062 4.025008 2.490339 3.250107 4.069348 1.412435 4.529672 2.484332 4.887351 4.413753 0.000000 5.112770 3.708187 5.490250 5.560165 2.418281 5.309433 1.416824 5.809654 6.446952 2.824142 5.237033 0.000000 5.212724 5.603698 3.694100 5.799001 5.705254 2.419791 5.510575 1.416450 6.397811 6.498030 2.825561 6.180890 0.000000 4.229390 2.840359 4.144263 5.348863 2.554179 4.251801 1.514697 4.406331 5.109799 3.866589 4.873422 2.565328 5.137497 0.000000 4.446559 4.797902 2.800167 5.611251 5.444305 2.553983 5.325067 1.515132 4.944759 6.581368 3.867082 6.427548 2.565379 4.479415 0.000000 4.733789 3.748984 5.674002 4.490273 2.432628 5.635299 2.860947 6.612414 6.204957 1.412419 5.137647 2.447571 7.060486 4.375417 7.486187 0.000000 4.664957 5.233574 3.760986 4.566767 5.034087 2.431686 5.220675 2.857575 6.279687 5.303555 1.412543 5.653381 2.444927 5.536936 4.372579 5.726268 0.000000 5.457565 4.229292 6.095559 5.509983 2.801563 5.894621 2.470733 6.613052 6.911782 2.446494 5.514148 1.414060 6.919901 3.867947 7.421437 1.413080 5.894997 0.000000 5.480461 5.918675 4.230569 5.693274 5.776863 2.804445 5.675909 2.470885 6.928396 6.287187 2.449473 6.113996 1.414021 5.658759 3.868438 6.674031 1.412618 6.596726 0.000000 2.430684 3.719049 2.930079 3.241718 5.057287 4.293435 6.055578 5.175272 1.099981 5.643322 5.042188 7.371461 6.510426 6.011402 5.056138 7.044419 6.412411 7.803333 7.045769 0.000000 2.429602 2.995347 3.703714 3.209476 4.288314 5.058402 5.389335 6.052049 1.100068 4.764180 5.663643 6.643688 7.377020 5.544951 5.992205 6.161623 7.069689 6.978125 7.823127 1.803635 0.000000 2.430354 2.829729 2.843764 3.840664 4.254994 4.237860 4.983641 4.886720 1.099208 5.184264 5.229453 6.378082 6.286610 4.666535 4.492618 6.538795 6.555665 7.047662 7.008167 1.804033 1.803312 0.000000 3.137711 2.701475 4.528877 2.617986 2.173352 4.904917 3.464548 6.152574 4.465738 1.093886 4.530560 3.917799 6.914425 4.727236 6.931799 2.189579 5.547294 3.446064 6.666537 5.211632 4.299854 5.056098 0.000000 2.917729 3.815183 2.741939 2.419880 3.830515 2.178891 4.587172 3.468810 4.626950 3.873944 1.094951 5.258719 3.920343 5.199324 4.732538 4.659276 2.188413 5.297845 3.447710 4.790266 5.248042 5.171941 3.777173 0.000000 6.014141 4.586571 6.188100 6.566886 3.413488 5.898959 2.167603 6.168122 7.285486 3.920640 5.900426 1.096502 6.399481 2.765295 6.698014 3.439913 6.143861 2.177867 6.391311 8.209779 7.535927 7.097287 5.014292 6.071675 0.000000 6.154493 6.451457 4.565191 6.847289 6.563539 3.414220 6.206279 2.166328 7.201205 7.441400 3.922170 6.835161 1.096612 5.634693 2.763536 7.954939 3.438343 7.681241 2.178489 7.298767 8.210054 6.968477 7.919430 5.016933 6.904569 0.000000 3.840573 2.860972 3.344419 5.038249 2.878633 3.335724 2.171057 3.334943 4.763290 4.212527 4.132012 3.285060 4.127364 1.106281 3.389404 4.868107 4.786598 4.497999 4.788607 5.528055 5.396949 4.307006 4.954797 4.623295 3.522650 4.619945 0.000000 4.251656 2.769684 4.344054 5.527685 2.867954 4.774438 2.175706 4.962536 4.742720 4.216742 5.549529 3.309077 5.880061 1.104920 4.766154 4.890225 6.374742 4.527149 6.525043 5.705961 5.077181 4.157119 4.956117 5.796824 3.552364 6.354021 1.774753 0.000000 5.309267 3.929145 5.091697 6.381881 3.466747 5.013775 2.168931 4.943947 6.190344 4.651984 5.585875 2.666449 5.454340 1.103137 4.976527 4.888450 6.032366 4.078038 5.975430 7.076797 6.628705 5.689781 5.606379 6.008570 2.404714 5.789675 1.789457 1.792980 0.000000 5.531394 5.763201 3.890538 6.676630 6.299690 3.466439 5.988764 2.169243 6.010496 7.464101 4.652494 6.981662 2.667285 5.007268 1.103258 8.263158 4.885663 8.051924 4.078647 6.111802 7.051067 5.486851 7.895690 5.610849 7.096936 2.404254 3.939522 5.338973 5.292735 0.000000 4.454221 5.113204 2.807982 5.602324 5.972131 2.894950 6.060335 2.174320 4.640010 7.058027 4.227522 7.251757 3.276490 5.275133 1.105577 8.091030 4.874901 8.178621 4.497767 4.534364 5.727768 4.219238 7.257121 4.978925 7.615488 3.502394 4.223846 5.411499 5.882625 1.791282 0.000000 4.117158 4.142432 2.737748 5.474664 4.841947 2.853216 4.644180 2.176826 4.487476 6.100846 4.205726 5.830931 3.321868 3.638636 1.105736 7.031402 4.882483 6.917823 4.533279 4.800331 5.460612 3.871953 6.515316 4.946109 6.089175 3.572741 2.614967 3.774980 4.172582 1.792712 1.770290 0.000000 5.426535 4.637623 6.468249 4.892717 3.426105 6.407464 3.956245 7.461957 6.892713 2.173385 5.738074 3.443158 7.847535 5.470656 8.421887 1.095309 6.259552 2.182658 7.316544 7.673138 6.759759 7.343479 2.521122 5.123111 4.348473 8.776852 5.940313 5.966287 5.965169 9.218056 8.985841 8.025552 0.000000 5.307453 5.865724 4.654239 4.907942 5.495608 3.423977 5.739651 3.952827 7.005190 5.499696 2.170715 5.966216 3.441045 6.268068 5.467796 5.736127 1.095261 5.968607 2.182060 7.133927 7.705301 7.388081 5.687411 2.514201 6.477919 4.347962 5.635153 7.147681 6.730514 5.962717 5.948406 5.956908 6.095690 0.000000 6.527812 5.324380 7.121049 6.490602 3.896929 6.812833 3.456974 7.465412 8.003423 3.440295 6.332407 2.177872 7.623627 4.741934 8.321570 2.180101 6.534935 1.095389 7.192937 8.887437 8.051794 8.140788 4.356186 6.131877 2.504859 8.333635 5.397149 5.432823 4.758708 8.881189 9.128500 7.849944 2.518350 6.483270 0.000000 6.551923 6.930268 5.325476 6.686003 6.671671 3.899659 6.463322 3.457443 8.022704 7.110893 3.442830 6.726000 2.178690 6.458242 4.742905 7.337624 2.180491 7.157581 1.095232 8.130820 8.910236 8.095687 7.530948 4.356345 6.889760 2.507181 5.637510 7.384947 6.638097 4.760235 5.393808 5.443001 7.919888 2.519010 7.623001 0.000000 0.4158318 0.2847459 0.2322150 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10586 LenP2D= 33454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1146.99102511452 -1146.86937721212 0.121647902400 -1147.21206703910 -0.342689826978 -1146.66992898366 0.542138055438 -1147.52932092751 -0.859391943847 -1147.55300597910 -0.023685051590 -1147.55765909285 -0.004653113756 -1147.55798173842 -0.000322645566 -1147.55802698219 -0.000045243775 -1147.55803230613 -0.000005323936 -1147.55813635258 -0.000104046449 -1147.55813570644 0.000000646139 -1147.55813698960 -0.000001283167 -1147.55813706186 -0.000000072258 -1147.55813712563 -0.000000063769 -1147.55813713011 -0.000000004475 -1147.55813713035 -0.000000000244 -1147.55813713037 -0.000000000019 -1147.55813713039 -0.000000000024 -1147.55813713 19 1.143809608098e+03 -5.888635729644e+03 1.998599418742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05367028e-01 -4.59839278e-02 -9.61332180e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006959989 -0.032969961 -0.104173487 -0.018644030 -0.007119861 -0.013251088 -0.003794428 0.017812105 -0.009125986 0.015759291 -0.011820700 0.124760099 -0.019807212 0.005255891 -0.001402164 0.014314357 0.014418235 -0.005940002 -0.000081082 -0.001479972 0.000435206 -0.001097755 0.000755576 0.002494072 0.005570928 -0.009897692 -0.005947637 0.001469202 -0.003632585 0.001657709 -0.005314123 -0.000312422 0.009269378 -0.002145471 0.005139402 0.000047707 0.005047752 0.000834110 -0.002329940 0.009857977 0.005201522 -0.011242114 -0.010389718 0.000116398 -0.011372343 -0.004006446 -0.003609815 0.009837255 0.004002288 0.001256813 0.009907966 -0.008177483 0.006457573 0.005054660 0.011167087 0.003397912 0.000744446 0.002287756 0.003470144 0.002150446 -0.001074352 0.000748968 0.004198892 -0.003799837 0.003975586 0.001353309 0.001470418 -0.003057263 -0.000290212 -0.001031901 -0.000123395 -0.001594030 -0.000816923 0.003907223 -0.002646073 0.002472800 0.000632947 -0.004354445 -0.002049346 -0.001402264 -0.001127581 0.000986724 -0.002202817 -0.002321162 -0.005010668 0.003752198 -0.000005699 0.002782224 0.002301423 -0.002521664 0.002862186 -0.004424838 -0.003309257 0.000319900 -0.000802928 0.000832023 -0.002080306 -0.001423821 0.003736875 0.001264431 0.000791678 0.003603979 -0.003649314 0.002259861 0.002106051 0.004375085 0.001794767 0.000764812 0.124760099 0.017079727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1147.59436727859 -1147.59446684294 -0.000099564348 -1147.59445337762 0.000013465311 -1147.59446780030 -0.000014422674 -1147.59451671370 -0.000048913398 -1147.59451711368 -0.000000399982 -1147.59451711026 0.000000003417 -1147.59451733869 -0.000000228424 -1147.59451735548 -0.000000016795 -1147.59451735640 -0.000000000921 -1147.59451735664 -0.000000000244 -1147.59451735668 -0.000000000039 -1147.59451735668 0.000000000008 -1147.59451736 13 1.142420235440e+03 -5.840430654769e+03 1.975496900615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.505149 -18.806166 -18.803584 -18.752839 -9.968340 -9.965697 -9.931174 -9.918756 -9.918735 -9.906049 -9.905767 -9.905577 -9.905303 -9.905002 -9.904296 -9.903274 -9.902961 -9.892731 -9.891006 -6.475308 -4.692764 -4.692000 -4.689309 -0.980182 -0.951367 -0.888378 -0.779046 -0.775525 -0.711528 -0.700802 -0.699614 -0.669547 -0.667977 -0.621490 -0.618905 -0.586274 -0.559293 -0.538517 -0.530674 -0.511119 -0.487019 -0.446033 -0.434516 -0.429719 -0.428238 -0.422380 -0.404847 -0.399797 -0.395837 -0.385375 -0.379359 -0.377182 -0.372576 -0.367112 -0.365810 -0.348150 -0.346524 -0.344341 -0.338560 -0.327277 -0.316893 -0.310899 -0.310272 -0.303703 -0.299459 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1.02212 1.17889 1.17385 0.95891 0.48178 0.48740 0.34361 1.17446 0.81391 0.76921 0.35570 0.81467 0.82168 0.88741 0.17924 -0.04500 -0.00493 1.17447 0.81390 0.77074 0.35606 0.82838 0.75248 0.94131 0.16544 -0.01077 -0.02982 1.17440 0.81398 0.75818 0.39054 0.80842 0.87850 0.89398 0.12193 -0.09744 -0.06359 1.17439 0.81399 0.75627 0.38969 0.80596 0.88170 0.89679 0.14191 -0.05645 -0.11337 1.17414 0.81436 0.72096 0.79850 0.96033 0.89534 0.91126 0.22212 0.18105 0.19147 1.17437 0.81408 0.75376 0.53142 0.80546 0.92596 0.89248 0.18118 0.17566 0.06823 1.17434 0.81408 0.75100 0.54201 0.81095 0.91317 0.90737 0.21806 0.12556 0.08512 1.17441 0.81407 0.75387 0.54090 0.80198 0.90248 0.90392 0.20791 0.18960 0.09435 1.17441 0.81407 0.75382 0.54012 0.79615 0.88601 0.92543 0.23064 0.14012 0.12071 1.17418 0.81429 0.72236 0.73571 0.92754 0.93235 0.87239 0.22587 0.23340 0.15761 1.17419 0.81431 0.72342 0.72467 0.92983 0.93548 0.86509 0.23204 0.23435 0.14888 1.17441 0.81416 0.75525 0.52920 0.79694 0.88524 0.92289 0.18576 0.00450 0.15313 1.17441 0.81414 0.75498 0.53551 0.78698 0.87719 0.93943 0.18335 0.02785 0.12837 1.17441 0.81417 0.75495 0.52231 0.80462 0.89965 0.90192 0.22263 0.09009 0.05305 1.17440 0.81417 0.75405 0.52243 0.79826 0.90159 0.90894 0.21984 0.15221 -0.00465 0.49944 0.22340 0.49961 0.22530 0.49906 0.22104 0.50884 0.21788 0.50640 0.19697 0.51616 0.25127 0.51626 0.25094 0.50767 0.24809 0.50691 0.25306 0.51138 0.27023 0.51140 0.27121 0.50670 0.25258 0.50765 0.26126 0.51539 0.25459 0.51534 0.25430 0.51581 0.25753 0.51580 0.25745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 P O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.217391 -0.545411 -0.545336 -0.601965 0.233651 0.237806 0.321103 0.309131 -0.869517 -0.322600 -0.341685 -0.383481 -0.381473 -0.795693 -0.782260 -0.221472 -0.222222 -0.237798 -0.241241 0.277164 0.275089 0.279908 0.273278 0.296629 0.232568 0.232795 0.244243 0.240029 0.218386 0.217391 0.240717 0.231093 0.230018 0.230357 0.226664 0.226744 0.00000 -1.22475364e-01 2.47163462e-01 -9.75433587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3113 0.6282 -2.4793 2.5765 -121.2810 -107.5967 -112.5306 1.0981 -4.7065 8.3076 -7.4783 6.2061 1.2722 1.0981 -4.7065 8.3076 -0.6573 47.4255 19.1021 0.5030 53.9489 11.4066 -6.2305 37.2834 -28.2841 4.0343 -3771.2797 -2042.1733 -1438.9837 -134.6181 302.3979 -88.5214 44.8008 307.4077 -47.9015 -867.0109 -759.1454 -624.2856 -14.5934 97.7568 -16.0703 0 -1147.5945174 4.671E-9 2.448E-5 -5.5598971,4.6140812,0.9458158,0.8163931,-3.4991821,6.176529 C01 [X(C15H17O3P1)] -0.1224754 0.2471635 -0.9754336 @ 0.000050069 -0.000026824 0.000117327 -0.000046100 -0.000061317 -0.000049885 0.000010215 0.000030600 -0.000034948 -0.000023316 -0.000013620 -0.000066902 -0.000026639 0.000090909 0.000036039 -0.000013288 0.000051179 0.000043694 0.000017726 -0.000011678 0.000000174 0.000002762 0.000017745 -0.000012334 -0.000042862 -0.000022813 -0.000010443 0.000002368 -0.000013411 0.000000511 -0.000027736 -0.000005841 0.000005081 0.000002174 0.000012986 0.000015801 0.000007368 -0.000021335 0.000001520 -0.000021094 -0.000003138 -0.000019986 -0.000009173 0.000016850 -0.000024493 0.000007220 -0.000009946 -0.000010483 0.000022176 0.000034939 -0.000038436 0.000008299 -0.000007939 -0.000025064 -0.000007365 -0.000017551 0.000030749 0.000007707 0.000004403 0.000007024 0.000009505 0.000007549 0.000006139 0.000020973 0.000001933 0.000000254 -0.000001337 -0.000000255 -0.000010557 0.000019619 -0.000014545 -0.000002139 -0.000002069 -0.000002948 -0.000001866 -0.000005313 0.000000814 -0.000000301 0.000006773 0.000007737 0.000005391 0.000021280 -0.000009595 0.000011960 0.000001150 -0.000004146 -0.000002567 0.000012328 -0.000003694 0.000017025 0.000003434 -0.000005828 0.000001809 0.000012511 -0.000025624 0.000016880 -0.000005650 0.000004986 -0.000006180 -0.000006472 -0.000002681 0.000005336 -0.000002827 0.000002399 -0.000006233 -0.000004418 -0.000000296 0.000000104 259.13246099999986 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000185966 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H17O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.13246099999986 0 1 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27470.inp" -scrdir="/scratch/" chk=000185966-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 000185966 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 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000067 0.108801 0.028702 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.866444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.9190123099 232 536 232 73 73 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.753915 0.000000 1.750088 2.771881 0.000000 1.593552 2.834017 2.842862 0.000000 2.816617 1.429621 3.660965 3.358728 0.000000 2.827683 3.562527 1.428055 3.461056 3.975863 0.000000 3.906650 2.423991 4.267522 4.638906 1.419991 4.319405 0.000000 4.030480 4.505192 2.401678 4.858599 4.887913 1.420697 4.865699 0.000000 1.842164 2.747794 2.725421 2.965466 4.132178 4.129858 5.120377 5.045788 0.000000 3.380099 2.469597 4.502968 3.250515 1.411508 4.720158 2.483817 5.814814 4.801094 0.000000 3.270062 4.025008 2.490339 3.250108 4.069348 1.412435 4.529671 2.484332 4.887351 4.413753 0.000000 5.112771 3.708188 5.490250 5.560165 2.418281 5.309433 1.416824 5.809654 6.446952 2.824142 5.237033 0.000000 5.212724 5.603698 3.694100 5.799001 5.705254 2.419791 5.510574 1.416450 6.397811 6.498030 2.825561 6.180891 0.000000 4.229391 2.840359 4.144263 5.348863 2.554179 4.251801 1.514697 4.406331 5.109799 3.866589 4.873423 2.565328 5.137497 0.000000 4.446559 4.797903 2.800167 5.611251 5.444306 2.553983 5.325067 1.515131 4.944759 6.581368 3.867082 6.427548 2.565379 4.479415 0.000000 4.733789 3.748984 5.674002 4.490273 2.432627 5.635299 2.860947 6.612414 6.204957 1.412419 5.137646 2.447571 7.060486 4.375417 7.486187 0.000000 4.664957 5.233574 3.760986 4.566767 5.034087 2.431686 5.220675 2.857574 6.279687 5.303555 1.412543 5.653382 2.444927 5.536937 4.372578 5.726268 0.000000 5.457564 4.229292 6.095558 5.509983 2.801562 5.894620 2.470733 6.613051 6.911782 2.446494 5.514147 1.414060 6.919901 3.867947 7.421437 1.413080 5.894997 0.000000 5.480461 5.918675 4.230569 5.693275 5.776864 2.804446 5.675909 2.470885 6.928396 6.287187 2.449473 6.113996 1.414021 5.658759 3.868437 6.674030 1.412619 6.596726 0.000000 2.430683 3.719048 2.930079 3.241717 5.057287 4.293434 6.055577 5.175271 1.099980 5.643321 5.042188 7.371461 6.510426 6.011401 5.056138 7.044419 6.412411 7.803332 7.045769 0.000000 2.429601 2.995346 3.703713 3.209476 4.288314 5.058401 5.389335 6.052048 1.100068 4.764180 5.663642 6.643688 7.377020 5.544950 5.992205 6.161622 7.069688 6.978124 7.823127 1.803635 0.000000 2.430354 2.829728 2.843764 3.840664 4.254995 4.237859 4.983641 4.886720 1.099209 5.184263 5.229452 6.378083 6.286609 4.666535 4.492618 6.538795 6.555664 7.047662 7.008167 1.804033 1.803312 0.000000 3.137711 2.701475 4.528877 2.617986 2.173352 4.904917 3.464548 6.152574 4.465738 1.093886 4.530559 3.917799 6.914425 4.727236 6.931798 2.189579 5.547294 3.446064 6.666537 5.211631 4.299854 5.056098 0.000000 2.917729 3.815183 2.741939 2.419881 3.830515 2.178891 4.587172 3.468810 4.626950 3.873944 1.094951 5.258719 3.920343 5.199325 4.732537 4.659276 2.188413 5.297844 3.447710 4.790265 5.248042 5.171941 3.777173 0.000000 6.014141 4.586572 6.188101 6.566886 3.413488 5.898959 2.167603 6.168122 7.285487 3.920640 5.900426 1.096502 6.399482 2.765295 6.698015 3.439913 6.143861 2.177866 6.391311 8.209779 7.535927 7.097287 5.014292 6.071675 0.000000 6.154492 6.451456 4.565190 6.847289 6.563538 3.414220 6.206278 2.166328 7.201204 7.441400 3.922170 6.835161 1.096612 5.634692 2.763535 7.954938 3.438343 7.681241 2.178488 7.298766 8.210053 6.968477 7.919429 5.016932 6.904569 0.000000 3.840574 2.860973 3.344419 5.038249 2.878633 3.335724 2.171057 3.334942 4.763291 4.212527 4.132011 3.285060 4.127364 1.106282 3.389404 4.868107 4.786598 4.497999 4.788606 5.528054 5.396949 4.307005 4.954797 4.623295 3.522650 4.619945 0.000000 4.251656 2.769684 4.344053 5.527684 2.867955 4.774438 2.175706 4.962536 4.742720 4.216742 5.549529 3.309077 5.880061 1.104920 4.766154 4.890225 6.374743 4.527149 6.525043 5.705961 5.077180 4.157118 4.956117 5.796824 3.552365 6.354021 1.774753 0.000000 5.309267 3.929145 5.091696 6.381881 3.466747 5.013775 2.168931 4.943947 6.190345 4.651984 5.585875 2.666449 5.454341 1.103136 4.976527 4.888451 6.032367 4.078038 5.975430 7.076796 6.628704 5.689781 5.606379 6.008570 2.404714 5.789675 1.789457 1.792980 0.000000 5.531394 5.763201 3.890538 6.676630 6.299690 3.466439 5.988763 2.169243 6.010496 7.464101 4.652494 6.981662 2.667286 5.007268 1.103258 8.263157 4.885663 8.051923 4.078647 6.111802 7.051067 5.486850 7.895690 5.610848 7.096936 2.404254 3.939521 5.338972 5.292735 0.000000 4.454221 5.113203 2.807981 5.602323 5.972131 2.894949 6.060335 2.174320 4.640009 7.058026 4.227522 7.251757 3.276490 5.275133 1.105577 8.091029 4.874901 8.178620 4.497767 4.534363 5.727767 4.219237 7.257121 4.978924 7.615488 3.502394 4.223845 5.411498 5.882625 1.791282 0.000000 4.117158 4.142432 2.737747 5.474664 4.841947 2.853216 4.644180 2.176826 4.487476 6.100845 4.205726 5.830932 3.321868 3.638636 1.105736 7.031401 4.882482 6.917822 4.533279 4.800331 5.460612 3.871953 6.515316 4.946109 6.089176 3.572741 2.614967 3.774981 4.172582 1.792711 1.770289 0.000000 5.426534 4.637623 6.468248 4.892717 3.426104 6.407464 3.956245 7.461956 6.892712 2.173384 5.738074 3.443158 7.847535 5.470656 8.421887 1.095309 6.259552 2.182658 7.316544 7.673137 6.759758 7.343479 2.521121 5.123111 4.348473 8.776852 5.940313 5.966287 5.965169 9.218056 8.985841 8.025552 0.000000 5.307453 5.865724 4.654239 4.907942 5.495607 3.423977 5.739650 3.952827 7.005190 5.499696 2.170715 5.966216 3.441045 6.268068 5.467796 5.736126 1.095261 5.968606 2.182060 7.133927 7.705301 7.388081 5.687411 2.514201 6.477919 4.347962 5.635152 7.147681 6.730514 5.962717 5.948406 5.956908 6.095690 0.000000 6.527812 5.324380 7.121049 6.490602 3.896928 6.812833 3.456974 7.465412 8.003423 3.440295 6.332407 2.177872 7.623627 4.741934 8.321569 2.180101 6.534935 1.095390 7.192937 8.887436 8.051794 8.140788 4.356186 6.131877 2.504858 8.333635 5.397149 5.432823 4.758708 8.881189 9.128499 7.849943 2.518350 6.483269 0.000000 6.551924 6.930269 5.325476 6.686004 6.671671 3.899659 6.463323 3.457444 8.022705 7.110894 3.442830 6.726000 2.178690 6.458243 4.742905 7.337624 2.180492 7.157581 1.095233 8.130820 8.910236 8.095687 7.530948 4.356345 6.889761 2.507181 5.637510 7.384948 6.638098 4.760236 5.393808 5.443001 7.919889 2.519011 7.623002 0.000000 C15H17O3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:14,15,9,18,19,16,17,12,13,10,11,7,8,5,6,4,2,3,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,19.4/rA:36P4OOO1C3C3C3C3CC3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5;s6;s1;s5;s6;s7;s8;s7;s8;s10;s11;s12s16;s13s17;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4158318 0.2847459 0.2322150 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= 11628 NPrTT= 58419 LenC2= 10586 LenP2D= 33454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 7.16D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1147.02799360578 -1146.62913730852 0.398856297259 -1147.00655364410 -0.377416335586 -1146.76264135283 0.243912291271 -1147.58230678747 -0.819665434638 -1147.58738899619 -0.005082208716 -1147.59349000354 -0.006101007353 -1147.59442298334 -0.000932979794 -1147.59450611541 -0.000083132072 -1147.59452317469 -0.000017059283 -1147.59452571274 -0.000002538049 -1147.59456181137 -0.000036098634 -1147.59456263389 -0.000000822517 -1147.59456241044 0.000000223451 -1147.59456278352 -0.000000373076 -1147.59456280364 -0.000000020123 -1147.59456280648 -0.000000002843 -1147.59456280677 -0.000000000288 -1147.59456280681 -0.000000000040 -1147.59456280680 0.000000000011 -1147.59456281 20 1.142420015672e+03 -5.840430718637e+03 1.975497127849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605099. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.61D+02 7.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 9.43D+01 2.00D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 5.91D-01 7.55D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.43D-04 8.64D-04. 75 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 4.31D-08 4.05D-05. 7 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 3.99D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.30D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.422 1.395 204.190 28.761 6.536 178.880 291.018 0.888 379.657 85.955 7.360 383.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3091.400S 2017-10-10T05:18:32.000+02:00 -76.50516 -18.80618 -18.80356 -18.75286 -9.96835 -9.96568 -9.93118 -9.91875 -9.91873 -9.90605 -9.90576 -9.90557 -9.90530 -9.90499 -9.90429 -9.90327 -9.90296 -9.89273 -9.89101 -6.47532 -4.69277 -4.69201 -4.68932 -0.98018 -0.95136 -0.88839 -0.77904 -0.77552 -0.71153 -0.70080 -0.69961 -0.66954 -0.66797 -0.62149 -0.61890 -0.58627 -0.55929 -0.53851 -0.53067 -0.51112 -0.48702 -0.44603 -0.43451 -0.42973 -0.42824 -0.42238 -0.40486 -0.39980 -0.39584 -0.38537 -0.37936 -0.37718 -0.37257 -0.36710 -0.36581 -0.34815 -0.34653 -0.34434 -0.33856 -0.32727 -0.31689 -0.31089 -0.31027 -0.30370 -0.29946 -0.29201 -0.27958 -0.24727 -0.24362 -0.22273 -0.22077 -0.21275 -0.20084 -0.06080 -0.03587 -0.03465 -0.02897 -0.02605 -0.00055 0.02673 0.04879 0.07480 0.09234 0.09807 0.10081 0.10264 0.10783 0.12074 0.13470 0.13656 0.13987 0.14161 0.14555 0.14677 0.15129 0.15595 0.16125 0.16348 0.16674 0.17277 0.17727 0.18664 0.18755 0.19112 0.20917 0.22487 0.22735 0.23383 0.23616 0.24209 0.24941 0.26084 0.26811 0.27182 0.27525 0.27847 0.28155 0.29020 0.29721 0.30617 0.31165 0.32469 0.34573 0.35574 0.35645 0.36208 0.36573 0.36731 0.36881 0.37659 0.37925 0.38585 0.39079 0.39469 0.40145 0.40641 0.41139 0.41415 0.41579 0.42314 0.43362 0.44508 0.45267 0.47247 0.48474 0.48595 0.49499 0.49850 0.50580 0.52158 0.53625 0.55039 0.56236 0.59524 0.60246 0.61081 0.61866 0.62550 0.63081 0.64464 0.65491 0.66491 0.67269 0.70373 0.70995 0.71631 0.73363 0.74745 0.77088 0.81382 0.82787 0.84737 0.87629 0.88470 0.90528 0.91233 0.91580 0.92729 0.95287 0.96142 0.96515 0.99272 0.99432 1.01033 1.03538 1.04817 1.05684 1.06446 1.06567 1.08277 1.08958 1.11632 1.14441 1.15143 1.17935 1.18488 1.19823 1.21711 1.21998 1.24565 1.28652 1.30287 1.30720 1.35104 1.46264 1.46781 1.51035 1.69958 1.73990 4.67207 4.70605 4.77432 6.27691 22.27836 22.28939 22.53129 22.53717 22.54540 22.57637 22.58108 22.62836 22.64385 22.65176 22.65630 22.68432 22.68834 22.77976 22.78273 41.46819 41.53006 41.54605 166.64328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 P O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.216805 -0.545294 -0.545141 -0.601755 0.233830 0.237592 0.321142 0.308890 -0.869570 -0.322379 -0.341360 -0.383586 -0.381442 -0.795765 -0.782210 -0.221540 -0.222191 -0.237833 -0.241315 0.277180 0.275101 0.279935 0.273106 0.296715 0.232580 0.232791 0.244279 0.240048 0.218395 0.217375 0.240701 0.231062 0.230042 0.230365 0.226685 0.226761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 P O O O C C C C C C C C C C C C C C C 1.216805 -0.545294 -0.545141 -0.601755 0.233830 0.237592 0.321142 0.308890 -0.037354 -0.049273 -0.044644 -0.151006 -0.148651 -0.093044 -0.093072 0.008502 0.008174 -0.011148 -0.014553 0.00000 2.02310610e-01 -3.75178138e-02 9.92547883e-01 1.81422296e+02 1.39473606e+00 2.04190368e+02 2.87610588e+01 6.53552418e+00 1.78880266e+02 -10.5063 -6.9995 -0.0020 -0.0017 -0.0013 4.0393 8.7793 17.6804 28.1244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7195 17.6049 27.9896 35.3393 87.7154 99.5835 102.7645 117.1303 141.6198 141.7171 172.4763 183.2145 196.1133 203.0326 231.6651 245.4072 272.0725 286.5203 340.9226 350.8094 422.2926 436.8193 440.0766 457.1980 469.4586 487.7318 537.6410 541.0187 572.5165 579.4131 622.7504 653.7855 714.8080 717.1672 721.9259 763.2304 764.4379 766.4456 777.6212 842.3056 849.3033 858.6627 871.3322 936.9805 939.0934 948.4176 965.7728 980.5730 982.8415 983.3681 984.9336 1040.2101 1042.5734 1046.8300 1048.5394 1054.6021 1097.5318 1104.4602 1159.9072 1168.2710 1172.8989 1179.1044 1227.6756 1234.4518 1280.7704 1287.3906 1345.8751 1375.2349 1375.7528 1398.8436 1400.4548 1426.3199 1427.5132 1435.9162 1436.2300 1458.3060 1461.9348 1474.3410 1475.7874 1479.3175 1483.9840 1590.6742 1592.5929 1607.0887 1608.6295 2981.7829 2982.0190 3033.0148 3059.2569 3061.6054 3090.8957 3091.3783 3123.2782 3123.5105 3138.1608 3138.9549 3152.8917 3155.0334 3158.4108 3160.6300 3167.2329 3175.1346 3.8112 5.7556 3.8686 5.4499 3.6843 1.1288 4.3108 1.0784 3.0256 1.0518 3.4197 3.3689 4.5284 4.7859 4.1120 4.0040 4.3666 5.1892 4.2999 6.6759 3.9407 3.1247 3.0093 5.0314 5.2050 5.5149 3.6684 4.1479 6.1640 6.4819 7.7905 7.4048 2.6521 3.2315 5.5775 1.3431 1.5095 4.0507 4.9654 5.7132 6.1365 1.3492 1.2999 1.5079 1.4167 1.3629 1.3415 1.3237 1.5952 1.5270 1.3730 2.3041 2.1642 1.5383 1.5303 4.0651 2.5485 2.2527 1.9785 1.5706 1.1111 1.3340 2.6735 2.7794 1.4559 1.4236 1.1684 7.4246 7.1930 1.2562 1.2526 1.9360 1.9543 1.0479 1.0570 1.0477 1.0496 1.3665 1.2894 2.0802 2.0241 6.1226 6.1816 6.9316 6.9198 1.0369 1.0366 1.0316 1.0969 1.0965 1.0999 1.1000 1.0872 1.0870 1.0893 1.0898 1.0944 1.1023 1.0957 1.1025 1.1008 1.0984 0.0001 0.0011 0.0018 0.0040 0.0167 0.0066 0.0268 0.0087 0.0358 0.0124 0.0599 0.0666 0.1026 0.1162 0.1300 0.1421 0.1904 0.2510 0.2945 0.4841 0.4141 0.3513 0.3434 0.6196 0.6759 0.7729 0.6248 0.7153 1.1904 1.2821 1.7801 1.8648 0.7984 0.9793 1.7127 0.4610 0.5197 1.4020 1.7691 2.3882 2.6079 0.5861 0.5815 0.7800 0.7361 0.7223 0.7372 0.7499 0.9079 0.8700 0.7848 1.4689 1.3860 0.9932 0.9913 2.6638 1.8087 1.6190 1.5683 1.2630 0.9006 1.0927 2.3741 2.4955 1.4071 1.3901 1.2470 8.2732 8.0213 1.4482 1.4474 2.3205 2.3464 1.2730 1.2846 1.3128 1.3217 1.7501 1.6546 2.6822 2.6263 9.1274 9.2376 10.5479 10.5501 5.4316 5.4312 5.5912 6.0486 6.0558 6.1914 6.1937 6.2485 6.2484 6.3207 6.3266 6.4096 6.4646 6.4399 6.4892 6.5063 6.5244 0.0217 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