Gaussian 09 GINC-KIMIK2034 CBGUSER 000151435 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.0600609999999 0 1 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14851.inp" -scrdir="/scratch/" chk=000151435.chk nprocshared=4 mem=7GB #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 000151435 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 20 5 9 10 11 13 28 14 29 16 30 18 17 31 18 19 35 36 15 19 27 14 15 21 16 22 18 23 17 24 25 26 20 32 33 34 1.6165 1.6169 1.6168 1.5005 1.4348 0.9723 1.4338 0.9727 1.4257 0.9718 1.3596 1.4188 0.9723 1.2236 1.2281 0.9809 0.9809 1.4437 1.3852 1.0163 1.5427 1.5347 1.0971 1.5401 1.0955 1.5161 1.0968 1.5288 1.0965 1.0952 1.0943 1.5052 1.0935 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 5 9 9 10 13 14 16 1 17 1 1 15 15 19 2 2 2 14 14 15 3 3 3 13 13 16 12 12 12 13 13 18 4 4 4 14 14 17 6 6 6 16 16 25 5 5 7 8 8 12 19 19 19 32 32 33 1 1 1 1 1 1 2 3 4 5 6 9 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 28 29 30 18 31 35 36 19 27 27 14 15 21 15 21 21 13 16 22 16 22 22 13 18 23 18 23 23 14 17 24 17 24 24 16 25 26 25 26 26 7 15 15 12 20 20 32 33 34 33 34 34 103.5742 102.8956 114.8664 103.3479 115.4302 115.074 107.4056 107.6054 107.7511 124.7411 107.1256 118.9366 118.947 123.2047 117.9716 118.6781 107.8047 109.467 106.5743 115.2949 108.4668 108.8825 107.5323 108.1394 107.8344 114.6205 108.8373 109.6546 111.288 106.27 106.4014 113.1478 110.4335 108.9957 109.3487 108.6878 107.9255 113.2898 110.5268 106.8965 110.0941 107.4944 108.8522 110.0015 111.479 108.8203 124.5299 110.0066 125.4197 125.8599 121.8442 112.2872 109.7463 109.6354 110.0246 109.1183 108.7808 109.5152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 5 10 11 5 9 11 28 28 28 29 29 29 30 30 30 1 1 31 31 31 19 19 19 27 27 27 15 15 27 27 2 2 2 15 15 15 21 21 21 2 2 2 14 14 14 21 21 21 3 3 3 13 13 13 22 22 22 12 12 13 13 23 23 4 4 4 14 14 14 24 24 24 8 8 8 12 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 5 5 5 9 9 9 10 10 10 13 13 13 14 14 14 16 16 16 18 18 17 17 17 15 15 15 15 15 15 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 35 35 35 36 36 36 14 15 21 13 16 22 14 17 24 7 15 16 25 26 13 18 23 13 18 23 8 20 8 20 3 16 22 3 16 22 3 16 22 12 18 23 12 18 23 12 18 23 4 17 24 4 17 24 4 17 24 5 7 5 7 5 7 6 25 26 6 25 26 6 25 26 32 33 34 32 33 34 66.7804 174.1733 -60.0033 -175.2879 77.6594 -48.8605 174.0409 -78.3942 48.3517 178.8478 -55.0307 62.5717 -61.2875 62.9933 -178.5034 70.1049 -165.7599 -50.1724 -2.3018 179.9961 179.5527 59.7388 -57.9741 -150.7514 85.6611 -30.4023 33.6998 -89.8877 154.0489 0.001 178.9416 175.5201 -5.5393 67.3326 -52.9274 -176.107 -55.2777 -175.5377 61.2827 -177.6353 62.1046 -61.075 55.1704 174.747 -62.7702 176.8893 -63.5341 58.9487 -60.9758 58.6009 -178.9164 176.9004 55.5097 -64.4275 -63.1767 175.4326 55.4954 59.5629 -61.8279 178.235 -145.1345 37.1885 92.4477 -85.2293 -30.8321 151.4909 -63.2967 54.9849 175.7927 58.4647 176.7464 -62.4459 -179.5482 -61.2665 59.5412 -6.3718 113.4654 -126.0348 174.6389 -65.5239 54.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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= 12246 NPrTT= 61892 LenC2= 10560 LenP2D= 32822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.50D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00130 0.00272 0.00402 0.00494 0.00595 0.00675 0.00877 0.01127 0.01390 0.01429 0.01511 0.01851 0.01966 0.02282 0.02850 0.03354 0.04274 0.04597 0.04866 0.04958 0.05081 0.05416 0.05716 0.06041 0.06247 0.06324 0.06608 0.06963 0.07257 0.07367 0.07568 0.07675 0.08771 0.09832 0.11491 0.11632 0.13353 0.13577 0.14481 0.15030 0.15413 0.15761 0.15950 0.16009 0.16041 0.16059 0.16481 0.16722 0.17159 0.17610 0.17968 0.18494 0.19211 0.21182 0.21404 0.21820 0.22576 0.22819 0.24607 0.25050 0.25475 0.26306 0.27230 0.28685 0.29420 0.30702 0.32006 0.33463 0.33717 0.33929 0.34033 0.34192 0.34283 0.34397 0.34415 0.34421 0.34492 0.35459 0.37653 0.39976 0.40340 0.41648 0.42384 0.43316 0.44393 0.44917 0.45368 0.47280 0.48006 0.50479 0.51222 0.52695 0.52870 0.53208 0.54248 0.57009 0.63094 0.70846 0.90564 0.92678 1.16505 RFO step: Lambda=-6.81445672D-08. 1 2 3 0.00124290 0.00000146 0.00000000 0.00000134 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.43666 3.21108 3.22336 2.97971 2.78141 1.87526 2.76815 1.88438 2.78344 1.87696 2.61492 2.79200 1.87082 2.38309 2.38528 1.90987 1.87494 2.77538 2.65820 1.93772 2.93369 2.97316 2.08493 2.93314 2.08077 2.87866 2.08791 2.89925 2.09864 2.09236 2.09566 2.87743 2.08282 2.08501 2.08782 1.80689 1.74037 1.97326 1.73085 2.12069 2.03722 1.89842 1.86615 1.91030 2.11599 1.92199 1.93789 1.99143 2.11461 2.03030 2.08036 1.83470 1.90786 1.92037 1.97631 1.91093 1.91219 1.92083 1.96088 1.83932 1.93245 1.91754 1.89014 1.93615 1.90253 1.88716 1.88168 1.90808 1.94876 1.97571 1.87580 1.90866 1.94667 1.86264 1.89293 1.90439 1.93013 1.91653 1.89479 1.90083 1.91674 2.15897 1.96413 2.15900 2.12515 2.15100 2.00702 1.90575 1.98082 1.90130 1.90654 1.87029 1.89596 0.45532 2.23513 -1.87227 -0.70085 -2.48798 1.53868 1.91155 -2.52951 -0.21917 -2.86465 -0.73797 1.36261 -0.51153 1.65046 -2.57807 0.55164 2.70916 -1.52251 0.15589 -2.93694 -2.92121 1.27898 -0.83903 -2.08014 2.13368 0.01198 1.42348 -0.64589 -2.76758 0.17438 -2.97196 2.94381 -0.20252 0.64466 -1.53376 2.66241 -1.43686 2.66791 0.58090 2.70697 0.52855 -1.55846 0.81994 2.90186 -1.25966 2.85889 -1.34237 0.77929 -1.28565 0.79628 2.91794 -1.56272 2.60238 0.53783 0.59281 -1.52529 2.69335 2.69621 0.57812 -1.48644 -2.70469 0.48566 1.47532 -1.61751 -0.62087 2.56948 -1.44393 0.66087 2.74737 0.73124 2.83603 -1.36066 2.77754 -1.40085 0.68565 0.78883 2.92021 -1.24838 -2.34794 -0.21657 1.89803 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00051 0.00011 0.00004 0.00002 0.00004 0.00003 0.00010 -0.00003 -0.00006 0.00002 0.00031 0.00007 -0.00001 -0.00012 -0.00002 -0.00020 0.00001 0.00006 0.00005 0.00000 -0.00009 0.00008 0.00003 0.00000 -0.00004 -0.00007 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00009 0.00026 -0.00009 -0.00015 0.00009 -0.00016 -0.00004 0.00003 0.00001 0.00009 0.00001 0.00015 -0.00016 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00021 -0.00025 -0.00012 0.00014 0.00005 -0.00013 0.00018 0.00003 -0.00025 0.00000 0.00018 0.00006 0.00005 0.00006 -0.00011 0.00006 -0.00012 -0.00001 -0.00004 0.00000 0.00007 -0.00009 0.00007 -0.00008 -0.00020 0.00025 -0.00003 0.00002 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00059 0.00052 0.00045 -0.00017 -0.00043 -0.00013 -0.00073 -0.00061 -0.00072 0.00052 0.00058 0.00053 -0.00170 -0.00173 -0.00171 -0.00081 -0.00088 -0.00096 -0.00037 0.00008 -0.00013 -0.00019 -0.00025 -0.00061 -0.00034 -0.00068 -0.00036 -0.00008 -0.00042 0.00011 -0.00003 -0.00015 -0.00029 0.00095 0.00079 0.00072 0.00091 0.00075 0.00067 0.00093 0.00077 0.00070 -0.00030 -0.00031 -0.00026 -0.00028 -0.00029 -0.00023 -0.00028 -0.00029 -0.00023 -0.00066 -0.00068 -0.00051 -0.00063 -0.00065 -0.00048 -0.00050 -0.00052 -0.00035 -0.00065 -0.00019 -0.00045 0.00001 -0.00039 0.00007 0.00031 0.00030 0.00037 0.00034 0.00033 0.00041 0.00028 0.00027 0.00034 0.00161 0.00160 0.00161 0.00175 0.00175 0.00176 -0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00001 -0.00007 0.00000 0.00000 -0.00008 -0.00001 0.00001 0.00007 -0.00003 0.00000 0.00000 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00012 0.00000 -0.00003 -0.00003 -0.00005 0.00002 0.00005 -0.00011 0.00013 0.00017 -0.00012 -0.00008 0.00002 0.00005 0.00007 0.00002 -0.00004 0.00002 0.00006 0.00004 0.00003 -0.00011 -0.00006 0.00018 -0.00013 0.00003 0.00003 -0.00005 -0.00003 -0.00005 0.00012 -0.00010 0.00002 0.00004 0.00014 0.00008 -0.00010 -0.00010 -0.00004 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00004 -0.00004 0.00003 -0.00001 -0.00003 0.00003 -0.00005 0.00002 -0.00001 0.00009 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-0.00054 -0.00069 -0.00046 -0.00045 0.00012 -0.00012 0.00045 -0.00004 0.00053 -0.00003 0.00000 0.00006 0.00016 0.00020 0.00025 0.00000 0.00004 0.00009 0.00353 0.00356 0.00365 0.00357 0.00360 0.00370 3.43605 3.21120 3.22341 2.97974 2.78145 1.87528 2.76816 1.88430 2.78337 1.87699 2.61521 2.79205 1.87082 2.38295 2.38525 1.90974 1.87495 2.77537 2.65825 1.93771 2.93352 2.97322 2.08497 2.93320 2.08071 2.87859 2.08787 2.89932 2.09865 2.09235 2.09566 2.87743 2.08285 2.08500 2.08780 1.80710 1.74062 1.97315 1.73067 2.12073 2.03708 1.89843 1.86607 1.91044 2.11625 1.92189 1.93796 1.99129 2.11460 2.03035 2.08036 1.83465 1.90790 1.92042 1.97640 1.91095 1.91204 1.92075 1.96127 1.83893 1.93237 1.91771 1.89013 1.93598 1.90266 1.88732 1.88133 1.90809 1.94897 1.97590 1.87593 1.90862 1.94645 1.86266 1.89283 1.90441 1.93011 1.91647 1.89488 1.90078 1.91677 2.15892 1.96392 2.15922 2.12516 2.15098 2.00704 1.90577 1.98092 1.90121 1.90649 1.87022 1.89603 0.45610 2.23584 -1.87163 -0.70077 -2.48818 1.53883 1.91001 -2.53081 -0.22067 -2.86439 -0.73761 1.36284 -0.51425 1.64785 -2.58072 0.54956 2.70703 -1.52472 0.15525 -2.93702 -2.92073 1.27935 -0.83863 -2.08083 2.13344 0.01132 1.42263 -0.64629 -2.76841 0.17417 -2.97221 2.94378 -0.20260 0.64606 -1.53273 2.66339 -1.43553 2.66887 0.58181 2.70842 0.52962 -1.55743 0.81993 2.90170 -1.25977 2.85889 -1.34252 0.77920 -1.28565 0.79612 2.91783 -1.56351 2.60144 0.53712 0.59211 -1.52612 2.69274 2.69567 0.57743 -1.48689 -2.70514 0.48578 1.47520 -1.61706 -0.62091 2.57001 -1.44396 0.66087 2.74742 0.73140 2.83622 -1.36041 2.77755 -1.40081 0.68574 0.79236 2.92376 -1.24473 -2.34437 -0.21297 1.90173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000014 0.005724 0.001243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.128274e-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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 20 5 9 10 11 13 28 14 29 16 30 18 17 31 18 19 35 36 15 19 27 14 15 21 16 22 18 23 17 24 25 26 20 32 33 34 1.8186 1.6992 1.7057 1.5768 1.4719 0.9923 1.4648 0.9972 1.4729 0.9932 1.3838 1.4775 0.99 1.2611 1.2622 1.0107 0.9922 1.4687 1.4067 1.0254 1.5524 1.5733 1.1033 1.5521 1.1011 1.5233 1.1049 1.5342 1.1106 1.1072 1.109 1.5227 1.1022 1.1033 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 9 9 10 13 14 16 1 17 1 1 15 15 19 2 2 2 14 14 15 3 3 3 13 13 16 12 12 12 13 13 18 4 4 4 14 14 17 6 6 6 16 16 25 5 5 7 8 8 12 19 19 19 32 32 33 1 1 1 1 1 1 2 3 4 5 6 9 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 10 11 10 11 11 28 29 30 18 31 35 36 19 27 27 14 15 21 15 21 21 13 16 22 16 22 22 13 18 23 18 23 23 14 17 24 17 24 24 16 25 26 25 26 26 7 15 15 12 20 20 32 33 34 33 34 34 103.527 99.7156 113.0597 99.1704 121.5065 116.7244 108.7713 106.9225 109.4522 121.2373 110.1221 111.0327 114.1006 121.1581 116.3278 119.1957 105.1204 109.3121 110.0292 113.2341 109.4881 109.5605 110.0557 112.3503 105.3852 110.7213 109.8671 108.2971 110.9331 109.0069 108.1265 107.8124 109.3248 111.6555 113.1998 107.4757 109.3582 111.5357 106.7212 108.4571 109.1137 110.5885 109.8089 108.5633 108.9097 109.8214 123.6996 112.5361 123.7013 121.7623 123.2435 114.9936 109.1916 113.4924 108.9365 109.2365 107.1597 108.6304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 5 10 11 5 9 11 28 28 28 29 29 29 30 30 30 1 1 31 31 31 19 19 19 27 27 27 15 15 27 27 2 2 2 15 15 15 21 21 21 2 2 2 14 14 14 21 21 21 3 3 3 13 13 13 22 22 22 12 12 13 13 23 23 4 4 4 14 14 14 24 24 24 8 8 8 12 12 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 5 5 5 9 9 9 10 10 10 13 13 13 14 14 14 16 16 16 18 18 17 17 17 15 15 15 15 15 15 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 20 18 18 18 35 35 35 36 36 36 14 15 21 13 16 22 14 17 24 7 15 16 25 26 13 18 23 13 18 23 8 20 8 20 3 16 22 3 16 22 3 16 22 12 18 23 12 18 23 12 18 23 4 17 24 4 17 24 4 17 24 5 7 5 7 5 7 6 25 26 6 25 26 6 25 26 32 33 34 32 33 26.088 128.0635 -107.2734 -40.1556 -142.551 88.1597 109.5235 -144.9301 -12.5575 -164.1321 -42.2827 78.072 -29.3087 94.5647 -147.7123 31.6064 155.2233 -87.2337 8.932 -168.2742 -167.373 73.2803 -48.0729 -119.1833 122.2506 0.6866 81.5591 -37.0069 -158.5709 9.991 -170.2806 168.6679 -11.6036 36.9364 -87.8779 152.5451 -82.3259 152.8599 33.2829 155.0981 30.2839 -89.2931 46.9791 166.2646 -72.1733 163.8022 -76.9123 44.6498 -73.6621 45.6234 167.1856 -89.537 149.1054 30.8153 33.9653 -87.3924 154.3176 154.4812 33.1236 -85.1665 -154.9673 27.8265 84.5296 -92.6765 -35.5732 147.2206 -82.7309 37.8648 157.4124 41.8967 162.4924 -77.96 159.1415 -80.2628 39.2848 45.1968 167.3155 -71.5271 -134.5271 -12.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 301.0600609999999 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.024631 0.000000 4.601043 2.849610 0.000000 6.251825 3.460449 3.656873 0.000000 1.616493 4.465733 3.315223 5.250082 0.000000 5.612482 5.131366 3.396348 2.845701 5.075824 0.000000 2.991906 4.516184 4.711017 5.277812 2.287250 6.097231 0.000000 5.152180 4.530046 5.134538 7.315123 3.946123 8.122638 3.978888 0.000000 1.616934 6.251633 4.922442 5.611177 2.540561 4.941522 3.183315 6.303562 0.000000 1.616781 6.629070 4.558431 6.730916 2.528552 5.427503 4.478436 5.957802 2.536832 0.000000 1.500454 6.965630 5.877373 7.515733 2.627594 7.093274 3.269918 5.125294 2.636182 2.630872 0.000000 4.920136 2.827949 4.232984 5.345260 3.485676 6.728483 2.761959 2.328115 5.514820 5.980813 5.288119 0.000000 4.717192 1.434752 2.401808 3.020585 3.233801 4.411378 3.279042 4.301457 4.836055 5.443009 5.708296 2.459364 0.000000 4.511068 2.406701 1.433837 2.420663 3.244692 2.948951 4.013144 5.347254 4.445974 4.854989 5.790350 3.858749 1.542745 0.000000 3.926294 2.425188 2.924489 4.460843 2.357437 5.415766 2.438405 2.903028 4.477909 4.807054 4.640991 1.443699 1.534722 2.599759 0.000000 5.870612 2.898436 2.408907 1.425720 4.736295 2.416715 5.303629 6.715890 5.534353 6.103755 7.207566 5.050485 2.594555 1.540111 3.978138 0.000000 6.266270 4.295635 2.893895 2.401388 5.387877 1.418768 6.347484 7.815989 5.836642 6.144234 7.718569 6.377259 3.954001 2.563403 5.158480 1.528799 0.000000 2.639407 3.786164 3.608306 4.879617 1.359602 5.448419 1.223553 3.422920 3.164063 3.848305 3.273314 2.368384 2.546223 3.152650 1.516094 4.596656 5.584015 0.000000 5.392684 3.902010 5.108710 6.689938 4.081367 7.895451 3.536342 1.228137 6.280672 6.397932 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4.643762 2.980595 6.381997 6.428587 6.434345 0.000000 6.477263 0.992345 3.464437 3.744566 4.829278 4.775724 4.423752 3.262807 6.492793 6.908795 7.602935 2.290271 2.022655 3.265092 2.523143 4.102615 5.122375 3.881891 2.844582 3.779324 2.501902 4.066585 2.952958 4.847213 5.709159 5.904202 2.799061 0.000000 6.227655 1.968054 0.997169 3.302506 4.623111 4.697569 5.507396 4.183429 6.746738 6.071466 7.349115 4.096869 2.417241 1.997613 3.257925 2.947785 4.349834 4.460530 4.525887 5.890922 3.363162 2.817921 2.977740 3.083758 5.093136 4.739169 4.893285 2.784254 0.000000 6.644095 2.217344 2.991028 0.993244 5.408233 3.742552 5.562844 5.904271 6.502303 6.350344 8.088226 4.754512 2.570311 2.543527 4.124424 2.032354 3.261148 4.959759 5.675010 6.741283 2.564243 3.592018 4.562440 2.568466 3.460341 4.134570 5.071572 3.022190 2.712477 0.000000 3.181800 5.161559 5.078765 3.981533 3.393972 0.989996 3.579585 7.207267 2.375011 2.857715 4.725000 5.393266 3.835130 3.653295 4.366108 3.313569 2.041904 3.526407 6.733571 7.787116 3.209879 3.301844 5.061383 4.118007 2.501340 2.338715 5.268133 5.684194 5.617114 4.704016 0.000000 8.273051 4.919273 6.714456 7.728726 6.683879 7.951776 5.760767 2.699980 8.428494 9.331956 8.795923 3.273726 5.420251 6.717714 4.583836 7.903234 8.704920 5.596001 2.153299 1.102178 5.856781 7.105397 4.652590 8.651313 9.414120 9.355934 3.527953 4.021583 6.091761 7.042927 8.639912 0.000000 7.391253 4.705043 6.741757 7.158751 6.001554 6.965784 4.546294 3.356891 7.241950 8.554472 8.002405 2.582021 4.881669 6.353770 4.048965 7.387947 7.928294 4.728630 2.208003 1.103337 5.005546 6.686113 4.513990 8.295188 8.562104 8.650916 2.299060 3.799905 6.238559 6.635899 7.553238 1.798184 0.000000 7.381202 5.555513 7.076802 8.189228 5.996678 7.724039 4.942694 2.851068 7.567311 8.668927 7.668700 3.114863 5.591126 6.869161 4.372709 8.140084 8.685770 4.953385 2.151986 1.104829 5.951526 6.998048 4.473097 8.958795 9.474122 9.234071 3.187966 4.765543 6.673577 7.671654 8.249706 1.775947 1.793557 0.000000 2.267494 5.814817 6.189848 5.904437 2.766488 3.084618 1.885870 6.481638 1.010661 3.419693 3.308260 4.620801 4.431744 4.884316 4.000992 5.305872 4.489295 2.571473 5.832002 6.611699 3.942162 4.349564 4.742761 6.224703 5.121393 4.717900 4.254211 5.951887 6.602385 6.312533 2.703655 7.642787 6.358530 6.758287 0.000000 2.296969 7.038100 5.657442 6.531965 3.311217 4.186261 5.160980 7.784798 3.434192 0.992175 2.875045 6.887812 5.680020 4.867009 5.549693 5.184554 4.384360 4.580349 7.821922 9.114468 5.777633 3.818487 5.541094 5.385211 5.216764 3.584224 7.144890 7.642851 6.554369 7.072418 3.810285 9.966414 9.294344 9.269112 4.285331 0.000000 0.3449806 0.2465192 0.1710424 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= 228 228 229 230 230 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 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= 12246 NPrTT= 61892 LenC2= 10752 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.71D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1460.46737149952 -1460.07312164860 0.394249850926 -1460.83231756032 -0.759195911724 -1461.02100643560 -0.188688875283 -1461.21409567411 -0.193089238503 -1461.22674923371 -0.012653559604 -1461.23221636199 -0.005467128282 -1461.23277988877 -0.000563526775 -1461.23281957906 -0.000039690296 -1461.23282434168 -0.000004762619 -1461.23278748352 0.000036858167 -1461.23278777820 -0.000000294684 -1461.23278775729 0.000000020913 -1461.23278789997 -0.000000142681 -1461.23278793343 -0.000000033461 -1461.23278793414 -0.000000000708 -1461.23278793424 -0.000000000102 -1461.23278793420 0.000000000041 -1461.23278793 18 1.457288103892e+03 -7.370492156410e+03 2.488719978655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35560143e+00 -1.08441144e+00 -5.03609398e-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 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000592126 0.024418408 -0.002763443 -0.015982568 -0.011794583 0.016118506 0.002277957 0.021571921 0.017863438 -0.015056367 0.007686636 -0.025222894 -0.024174258 -0.031029011 0.032278681 0.013131869 0.025061540 -0.015993633 0.010503456 0.004950565 -0.024545230 -0.000474957 0.029434935 0.038982404 -0.039499529 -0.001614209 -0.040721403 -0.027778225 0.008504670 0.046738058 0.079959923 0.032489511 -0.013125655 -0.009625793 -0.016626144 -0.001823244 -0.011135209 0.005497450 -0.016785530 0.006454313 -0.000906931 0.004159910 0.010476564 0.009713387 0.008901806 -0.002368965 0.001599921 0.008938600 0.000151976 -0.010977141 0.001238419 -0.009304301 -0.021853768 0.000252004 0.004098130 -0.024554122 -0.028199801 0.005857266 -0.002517206 -0.003447949 0.001831910 0.007178913 -0.014003737 -0.003385133 0.004612207 0.001029994 -0.004774782 0.004051769 0.005188608 0.003942062 -0.007241881 0.011370909 -0.004408046 -0.015098436 -0.002435210 0.006041210 -0.008090977 0.010283781 0.004364164 0.001569798 -0.007661721 0.012546533 -0.012589228 0.001138266 0.001611892 -0.016166719 0.008657311 0.007450020 -0.011753506 -0.009707390 -0.009657781 0.012332402 0.002867077 0.002649522 0.000124018 0.001903791 -0.000395045 -0.008463887 -0.001445295 0.002045874 -0.001335080 -0.008077698 -0.000192158 0.000207488 -0.005292462 0.002226350 0.001607290 0.003340732 0.079959923 0.016525238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1461.31442767077 -1461.31444338173 -0.000015710957 -1461.31444208093 0.000001300802 -1461.31444355425 -0.000001473327 -1461.31444358714 -0.000000032891 -1461.31444359686 -0.000000009713 -1461.31444359836 -0.000000001501 -1461.31444359852 -0.000000000159 -1461.31444359854 -0.000000000022 -1461.31444360 9 1.455409780224e+03 -7.423020058197e+03 2.515641145219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 -76.570906 -18.859620 -18.843901 -18.833717 -18.821836 -18.799509 -18.796344 -18.766471 -18.758900 -18.753962 -18.751114 -14.060614 -10.090246 -10.030815 -9.989392 -9.981464 -9.958451 -9.952521 -9.948631 -9.923526 -6.539005 -4.755554 -4.755146 -4.754899 -1.066177 -1.021030 -0.981346 -0.979626 -0.977127 -0.970156 -0.935172 -0.929804 -0.923720 -0.913290 -0.877022 -0.749011 -0.706535 -0.686829 -0.663035 -0.639133 -0.592407 -0.576146 -0.563931 -0.531017 -0.522277 -0.511801 -0.504215 -0.482003 -0.476427 -0.462611 -0.453092 -0.449895 -0.442736 -0.436198 -0.431962 -0.424479 -0.416836 -0.401694 -0.388918 -0.380719 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2.345763 2.254921 2.392973 2.278257 2.178715 2.311260 2.399581 2.474845 2.475177 2.337032 2.330261 2.559301 2.510888 2.455307 2.486244 2.544932 2.638980 2.635249 2.754132 2.594946 2.656542 2.665049 2.660654 2.688192 2.890157 2.957576 2.889142 2.786440 2.806785 2.756938 2.808598 2.960438 2.936558 2.752105 2.871935 3.043062 2.999628 3.062343 3.012940 3.093849 2.741685 3.038915 2.870267 2.849525 2.915058 2.688717 2.761296 2.917001 2.848855 2.870035 2.921426 2.862194 2.838025 2.877836 2.719070 3.084133 3.334920 3.397482 3.001900 4.592060 3.228046 4.649289 3.752736 4.822267 5.047176 4.897482 4.951803 4.920694 4.883219 5.185996 5.199672 11.456356 11.477912 11.512347 25.374881 57.406365 57.404360 57.414060 57.405006 57.386276 57.389172 57.390374 57.383813 80.074207 105.857607 105.853634 105.850465 105.853736 105.844079 105.847745 105.846504 105.843174 105.844214 105.845690 431.361238 1.455409780224D+03 PT14690.600S Sat Sep 2 18:50:31 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 33 34 35 36 P O O O O O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1.393192 -0.425152 -0.417217 -0.419631 -0.496307 -0.436916 -0.164096 -0.215795 -0.670612 -0.659272 -0.571031 -0.406911 -0.278579 -0.095014 -0.151221 -0.134635 -0.353038 0.286935 0.239409 -0.807820 0.226537 0.311267 0.331859 0.231305 0.211464 0.203665 0.315047 0.349738 0.341398 0.342114 0.350346 0.271089 0.231760 0.238922 0.412971 0.414231 0.00000 -18.79951 -18.79634 -18.76647 -18.75890 -18.75396 -18.75111 -14.06061 -10.09025 -10.03082 -9.98939 -9.98146 -9.95845 -9.95252 -9.94863 -9.92353 -6.53901 -4.75555 -4.75515 -4.75490 -1.06618 -1.02103 -0.98135 -0.97963 -0.97713 -0.97016 -0.93517 -0.92980 -0.92372 -0.91329 -0.87702 -0.74901 -0.70654 -0.68683 -0.66303 -0.63913 -0.59241 -0.57615 -0.56393 -0.53102 -0.52228 -0.51180 -0.50422 -0.48200 -0.47643 -0.46261 -0.45309 -0.44989 -0.44274 -0.43620 -0.43196 -0.42448 -0.41684 -0.40169 -0.38892 -0.38072 -0.37555 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157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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|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 -76.57091 -18.85962 -18.84390 -18.83372 -18.82184 -18.79951 -18.79634 -18.76647 -18.75890 -18.75396 -18.75111 -14.06061 -10.09025 -10.03082 -9.98939 -9.98146 -9.95845 -9.95252 -9.94863 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74228 1.22729 0.95419 1.02733 1.05453 0.22903 1.82945 1.82888 1.82944 0.16550 0.16552 0.16559 0.55352 0.54500 0.55034 0.21434 0.28303 0.27894 1.13229 0.85954 0.93501 0.92700 1.17027 1.00447 1.27677 0.40230 0.29932 0.48701 1.13234 0.85946 0.94408 0.91427 1.31428 1.04683 1.08035 0.51334 0.25382 0.38272 1.13234 0.85949 0.94366 0.91737 1.24897 1.01048 1.18235 0.46371 0.25310 0.44886 1.13249 0.85918 0.95023 0.94049 1.21076 1.01386 1.16991 0.46105 0.31483 0.40497 1.13230 0.85959 0.93575 0.92505 1.13271 1.08967 1.22617 0.43004 0.33160 0.44818 1.13250 0.85919 0.96875 0.87197 1.05802 1.26909 1.05809 0.39186 0.44104 0.23810 1.13253 0.85918 0.97580 0.85856 1.24220 1.09249 1.04058 0.42571 0.39565 0.21219 1.13238 0.85945 0.94019 0.96452 1.19855 1.23968 0.99560 0.50237 0.50443 0.33015 1.13237 0.85947 0.94115 0.95417 1.07318 1.23306 1.12987 0.44195 0.49015 0.39973 1.13279 0.85895 0.97697 0.99852 1.07558 1.05337 1.16765 0.41259 0.39397 0.46856 1.15922 0.83110 0.82315 0.74108 1.01546 1.09953 0.98266 0.23049 0.39013 0.17154 1.17447 0.81397 0.74426 0.58427 0.87445 0.68630 0.97406 0.05714 0.00397 0.23881 1.17442 0.81399 0.74060 0.56934 0.88204 0.91000 0.76583 0.02859 0.19720 0.06157 1.17429 0.81396 0.72874 0.64188 0.85699 0.81526 0.95048 0.02779 0.04196 0.13477 1.17445 0.81400 0.74270 0.56202 0.90287 0.78153 0.86078 0.10147 0.02463 0.10786 1.17442 0.81423 0.74693 0.61070 0.81051 0.90734 0.86457 0.11155 0.14310 0.14102 1.17471 0.81385 0.81386 0.25099 0.70763 0.88288 0.81910 0.15459 0.04384 0.05731 1.17461 0.81417 0.79804 0.24209 0.82914 0.75685 0.87368 0.10846 0.13489 0.03363 1.17418 0.81434 0.72623 0.71577 0.90524 0.93476 0.90202 0.18924 0.23289 0.17887 0.50860 0.19206 0.51483 0.21946 0.49616 0.17452 0.51210 0.25658 0.51142 0.25879 0.51338 0.28746 0.48618 0.17762 0.47336 0.15485 0.47169 0.16112 0.47870 0.15807 0.47972 0.13524 0.50329 0.23364 0.50958 0.26925 0.50191 0.23681 0.44052 0.12464 0.46304 0.12143 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 O O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1.355805 -0.493972 -0.441498 -0.460315 -0.457771 -0.511069 -0.288605 -0.234876 -0.667313 -0.655116 -0.538944 -0.444362 -0.151714 -0.143585 -0.186118 -0.072320 -0.324374 0.281242 0.234448 -0.773535 0.299337 0.265710 0.329315 0.231322 0.229795 0.199159 0.336197 0.371794 0.367187 0.363234 0.385039 0.263069 0.221175 0.261281 0.434843 0.415534 0.00000 1.49479313e-01 -8.79800567e-02 -1.14102128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3799 -0.2236 -2.9002 2.9335 -125.5403 -125.9527 -131.4427 -20.0265 -16.7827 13.6699 2.1049 1.6926 -3.7975 -20.0265 -16.7827 13.6699 82.2542 -100.3656 -48.6624 -11.5555 7.8605 -28.3261 16.2807 17.7626 -4.0753 10.5407 -3219.5901 -4031.8706 -825.9923 130.7020 -32.7243 67.8356 183.0585 119.2413 127.1365 -1227.7702 -725.0795 -743.5460 92.0330 -127.3390 70.3127 0 -1461.3144436 7.851E-9 1.916E-5 1.5649649,1.2583812,-2.8233461,-14.8892097,-12.4775489,10.1632178 C01 [X(C8H16N1O10P1)] 0.1494793 -0.0879801 -1.1410213 @ 0.000001342 -0.000049897 0.000007584 0.000015843 0.000015882 0.000010950 0.000042452 0.000009342 -0.000006636 -0.000015846 0.000019801 0.000015962 -0.000021390 0.000001993 -0.000024481 0.000020661 0.000010983 0.000004866 -0.000020503 -0.000011568 0.000006555 0.000007460 0.000001017 -0.000009514 -0.000054563 0.000033244 0.000016315 -0.000026947 0.000048062 -0.000014443 0.000016102 0.000017071 0.000003690 -0.000004141 0.000024544 0.000010130 -0.000038844 -0.000020359 0.000029219 0.000020996 -0.000017784 -0.000014433 0.000061038 -0.000009893 0.000013468 -0.000024229 -0.000029947 -0.000025201 -0.000008667 0.000005879 -0.000005123 0.000027969 0.000009869 0.000001697 -0.000019270 -0.000004513 0.000000725 -0.000006466 -0.000002977 -0.000014601 0.000008263 0.000011773 -0.000005996 -0.000005855 -0.000008217 0.000014790 -0.000008891 -0.000003252 -0.000005631 0.000008882 0.000001964 0.000004775 -0.000003830 0.000010994 0.000004057 0.000004143 0.000005947 0.000003649 -0.000011818 -0.000015087 -0.000003905 -0.000007917 -0.000004134 0.000000750 -0.000017377 0.000023556 -0.000002365 0.000001414 0.000003098 -0.000005595 -0.000012208 -0.000002763 0.000000448 -0.000005129 -0.000004754 -0.000004392 0.000001660 0.000000674 -0.000004198 0.000000572 -0.000006153 0.000001377 0.000055657 -0.000040759 -0.000037440 0.000019436 -0.000023638 0.000032946 301.0600609999999 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000151435 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C8H16NO10P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0600609999999 0 1 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16703.inp" -scrdir="/scratch/" chk=000151435-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 000151435 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000277 0.000076 0.086472 0.028695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.528252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.6546845031 240 556 240 83 83 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 0 301.0600609999999 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.126457 0.000000 5.557925 2.595024 0.000000 6.237091 2.933187 3.297225 0.000000 1.818602 4.511225 4.075462 5.231760 0.000000 3.521407 4.205674 4.230985 3.078892 3.197721 0.000000 3.074964 4.493326 5.314024 5.449575 2.332706 3.407899 0.000000 6.433165 3.722859 4.581619 6.499670 4.696983 6.510946 4.707613 0.000000 1.699230 6.217269 6.200073 5.989760 2.764114 2.976406 2.701499 7.026090 0.000000 1.705731 6.332110 5.237928 5.790524 2.695147 3.252846 4.331550 7.295166 2.592440 0.000000 1.576797 7.341095 6.679244 7.746127 2.835488 5.095987 3.996824 6.929871 2.859037 2.795500 0.000000 5.222801 2.809340 4.383333 5.154057 3.631633 4.735646 2.783798 2.332638 5.313764 6.167182 6.052830 0.000000 4.681679 1.471860 2.472965 2.805686 3.152493 2.931496 3.287036 3.905028 4.768904 4.925102 5.958553 2.506686 0.000000 4.522909 2.401773 1.464841 2.525855 3.174885 2.780174 4.193628 4.792115 4.902171 4.252742 5.836668 3.875777 1.552443 0.000000 4.141735 2.484636 3.257339 4.365669 2.418898 3.686671 2.458178 2.844134 4.466157 4.860624 5.121352 1.468669 1.573328 2.610081 0.000000 5.160966 3.186184 2.506816 1.472931 4.228176 2.453808 5.012720 6.228791 5.208884 4.529121 6.629395 5.051733 2.554290 1.552149 3.917146 0.000000 4.439140 4.333722 3.785746 2.424991 4.043841 1.477461 4.743049 7.081074 4.217390 3.638980 5.980466 5.596959 3.325153 2.551719 4.425194 1.534216 0.000000 2.798595 3.785194 4.190482 4.911996 1.383757 3.156182 1.261079 4.006390 3.037189 3.828130 3.804022 2.436137 2.502432 3.198924 1.523320 4.266754 4.235364 0.000000 6.210343 3.509060 4.941768 6.221683 4.558667 6.066354 3.965922 1.262235 6.511704 7.205617 6.809360 1.406660 3.597671 4.808622 2.504694 6.115486 6.824946 3.552988 0.000000 7.313328 4.634367 6.389818 7.316364 5.806931 7.168647 4.738082 2.453364 7.419116 8.458487 7.818914 2.471270 4.850745 6.197835 3.846936 7.395922 8.043895 4.672394 1.522669 0.000000 4.648620 2.120378 3.382555 2.551744 3.419005 2.319344 3.017887 4.717907 4.342914 4.908564 6.041488 2.872002 1.103296 2.184070 2.203396 2.584758 2.971908 2.622413 4.162601 5.207027 0.000000 3.583931 3.322879 2.052807 3.408978 2.357193 2.639881 3.889890 4.980102 4.218479 3.259116 4.845860 4.113134 2.187311 1.101097 2.673597 2.166722 2.585957 2.812329 5.048246 6.477612 2.719062 0.000000 4.387827 2.830880 2.922980 4.878698 2.571273 4.395215 3.299663 2.359874 5.077397 5.015565 5.171202 2.094619 2.201503 2.741417 1.104875 4.248681 4.915769 2.187110 2.544901 4.043145 3.100032 2.682031 0.000000 5.779017 3.870661 2.527896 2.118319 4.907114 3.379638 5.995862 6.818369 6.013287 4.897834 7.175063 5.929442 3.447348 2.152760 4.739340 1.110551 2.160089 5.146817 6.872749 8.215610 3.652380 2.636934 4.865679 0.000000 5.332352 4.942558 4.632534 2.484265 5.077427 2.135273 5.506517 7.978343 4.860544 4.483791 6.884955 6.379303 4.112250 3.480083 5.333559 2.159020 1.107232 5.159443 7.644100 8.778235 3.580766 3.667443 5.905340 2.616751 0.000000 4.166652 5.078481 3.987338 3.354538 4.027301 2.126787 5.177718 7.496695 4.228369 3.001341 5.612509 6.206910 4.001248 2.936238 4.896533 2.164814 1.108976 4.565959 7.370689 8.672559 3.838751 2.617156 5.211060 2.353822 1.813428 0.000000 5.290250 3.373413 5.153539 5.376093 3.934725 4.703013 2.434530 3.232388 5.077514 6.347727 6.142742 1.025396 2.964036 4.425798 2.131721 5.403691 5.746061 2.580544 2.106489 2.605603 2.947353 4.643762 2.980595 6.381997 6.428588 6.434346 0.000000 6.477263 0.992346 3.464437 3.744566 4.829278 4.775723 4.423752 3.262807 6.492793 6.908795 7.602935 2.290271 2.022655 3.265092 2.523143 4.102615 5.122375 3.881891 2.844582 3.779324 2.501902 4.066585 2.952958 4.847213 5.709158 5.904202 2.799061 0.000000 6.227655 1.968053 0.997169 3.302505 4.623111 4.697568 5.507396 4.183429 6.746738 6.071466 7.349115 4.096869 2.417241 1.997612 3.257925 2.947785 4.349834 4.460529 4.525887 5.890922 3.363162 2.817921 2.977740 3.083758 5.093135 4.739169 4.893285 2.784254 0.000000 6.644095 2.217344 2.991028 0.993244 5.408233 3.742551 5.562844 5.904271 6.502302 6.350344 8.088226 4.754512 2.570311 2.543527 4.124424 2.032354 3.261147 4.959759 5.675010 6.741284 2.564243 3.592018 4.562440 2.568466 3.460340 4.134570 5.071572 3.022189 2.712476 0.000000 3.181799 5.161559 5.078765 3.981532 3.393971 0.989996 3.579584 7.207266 2.375011 2.857715 4.725000 5.393265 3.835129 3.653295 4.366108 3.313568 2.041904 3.526407 6.733571 7.787116 3.209879 3.301844 5.061383 4.118007 2.501341 2.338715 5.268133 5.684193 5.617113 4.704016 0.000000 8.273051 4.919273 6.714456 7.728725 6.683879 7.951775 5.760766 2.699979 8.428494 9.331956 8.795922 3.273727 5.420251 6.717714 4.583835 7.903234 8.704919 5.596000 2.153298 1.102178 5.856781 7.105397 4.652589 8.651312 9.414120 9.355933 3.527952 4.021584 6.091761 7.042926 8.639911 0.000000 7.391253 4.705044 6.741758 7.158751 6.001554 6.965784 4.546293 3.356890 7.241950 8.554472 8.002404 2.582022 4.881669 6.353771 4.048965 7.387948 7.928294 4.728630 2.208003 1.103337 5.005547 6.686113 4.513991 8.295188 8.562105 8.650917 2.299060 3.799905 6.238560 6.635899 7.553238 1.798184 0.000000 7.381202 5.555513 7.076802 8.189227 5.996678 7.724039 4.942694 2.851067 7.567312 8.668926 7.668699 3.114863 5.591126 6.869161 4.372709 8.140084 8.685769 4.953384 2.151985 1.104829 5.951526 6.998048 4.473096 8.958794 9.474122 9.234070 3.187966 4.765543 6.673577 7.671654 8.249705 1.775946 1.793557 0.000000 2.267494 5.814818 6.189849 5.904437 2.766488 3.084618 1.885871 6.481639 1.010661 3.419693 3.308259 4.620800 4.431745 4.884317 4.000992 5.305872 4.489295 2.571474 5.832002 6.611700 3.942162 4.349565 4.742761 6.224703 5.121394 4.717901 4.254211 5.951887 6.602385 6.312533 2.703654 7.642787 6.358530 6.758286 0.000000 2.296969 7.038100 5.657442 6.531964 3.311216 4.186262 5.160981 7.784798 3.434192 0.992175 2.875045 6.887811 5.680020 4.867009 5.549693 5.184554 4.384360 4.580349 7.821922 9.114467 5.777633 3.818486 5.541094 5.385211 5.216764 3.584224 7.144889 7.642850 6.554368 7.072417 3.810285 9.966413 9.294344 9.269111 4.285330 0.000000 C8H16NO10P 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 0 301.0600609999999 AuxInfo=1/0/N:20,17,19,16,15,14,13,18,12,6,8,4,3,2,7,9,10,11,5,1/E:(16,17)/CRV:3.3,8.3,11.1,15.1,18.1,20.4/rA:36P4OOOOOO1O1OOO1NCCCCCC3C3CHHHHHHHHHHHHHHHH/rB:;;;s1;;;;s1;s1;s1;;s2;s3s13;s12s13;s4s14;s6s16;s5s7s15;s8s12;s19;s13;s14;s15;s16;s17;s17;s12;s2;s3;s4;s6;s20;s20;s20;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3449806 0.2465192 0.1710424 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= 12246 NPrTT= 61892 LenC2= 10752 LenP2D= 33738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.71D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1460.57428442415 -1460.53205070660 0.042233717554 -1458.08314438851 2.448906318084 -1460.69013790137 -2.606993512855 -1461.16800864011 -0.477870738739 -1461.22618630781 -0.058177667707 -1461.30500808247 -0.078821774660 -1461.31264110417 -0.007633021695 -1461.31436342328 -0.001722319114 -1461.31452074287 -0.000157319591 -1461.31457487652 -0.000054133651 -1461.31457832102 -0.000003444491 -1461.31432927288 0.000249048134 -1461.31432864487 0.000000628016 -1461.31432982787 -0.000001183006 -1461.31433009004 -0.000000262165 -1461.31433015285 -0.000000062811 -1461.31433015984 -0.000000006990 -1461.31433016009 -0.000000000247 -1461.31433016030 -0.000000000214 -1461.31433016030 0.000000000001 -1461.31433016032 -0.000000000022 -1461.31433016 22 1.455410358887e+03 -7.423020730656e+03 2.515641357106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207048. 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= 28920 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= 1.30D-14 1.00D-09 XBig12= 2.12D+02 4.49D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.31D+02 2.90D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.41D-01 8.45D-02. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.08D-04 1.22D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.61D-08 1.78D-05. 9 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.42D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.40D-16 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 529 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.993 4.072 150.883 4.358 2.670 128.259 275.400 -6.523 252.270 0.356 2.718 275.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3093.200S Sat Sep 2 19:03:38 2017 -76.57091 -18.85961 -18.84388 -18.83372 -18.82182 -18.79951 -18.79634 -18.76644 -18.75889 -18.75396 -18.75110 -14.06062 -10.09024 -10.03081 -9.98939 -9.98147 -9.95846 -9.95251 -9.94863 -9.92352 -6.53901 -4.75555 -4.75515 -4.75490 -1.06618 -1.02103 -0.98135 -0.97962 -0.97712 -0.97016 -0.93517 -0.92980 -0.92372 -0.91329 -0.87702 -0.74901 -0.70654 -0.68683 -0.66304 -0.63913 -0.59241 -0.57615 -0.56393 -0.53102 -0.52227 -0.51180 -0.50422 -0.48200 -0.47642 -0.46261 -0.45309 -0.44989 -0.44273 -0.43619 -0.43196 -0.42448 -0.41684 -0.40169 -0.38892 -0.38072 -0.37554 -0.37132 -0.36247 -0.35983 -0.35883 -0.35067 -0.34148 -0.33780 -0.32898 -0.32754 -0.32117 -0.29408 -0.29294 -0.29204 -0.28939 -0.28715 -0.27800 -0.26362 -0.24937 -0.23413 -0.22852 -0.21790 -0.20915 -0.11408 -0.10411 -0.05193 -0.03694 -0.02637 0.00908 0.02177 0.03404 0.04493 0.06725 0.06939 0.07442 0.08268 0.08497 0.09131 0.10387 0.10909 0.11525 0.12145 0.12372 0.12915 0.13536 0.14191 0.14689 0.15075 0.16311 0.16527 0.17083 0.18454 0.19271 0.20704 0.21711 0.22554 0.23143 0.23723 0.24333 0.25176 0.27037 0.27807 0.30093 0.31314 0.32466 0.33115 0.33820 0.34376 0.35130 0.35966 0.36785 0.36926 0.38568 0.38797 0.39453 0.39869 0.41942 0.43801 0.44314 0.45511 0.46165 0.46969 0.47336 0.48525 0.49800 0.51414 0.51822 0.53241 0.54275 0.57819 0.58796 0.60151 0.60585 0.61625 0.61894 0.62882 0.64684 0.66563 0.67642 0.68351 0.70042 0.70978 0.72612 0.73765 0.74845 0.75359 0.76941 0.78093 0.78615 0.80238 0.80611 0.81797 0.83129 0.84198 0.85056 0.86416 0.87479 0.89966 0.90432 0.91327 0.92261 0.94282 0.95860 0.96537 0.98050 0.98556 0.99622 1.00392 1.01365 1.02504 1.04821 1.06754 1.07671 1.08028 1.08757 1.10350 1.10887 1.13601 1.16728 1.18926 1.21252 1.25932 1.30441 1.32683 1.35112 1.36507 1.43312 1.49176 1.57547 1.63142 1.65088 1.68533 1.70495 1.73127 1.76007 1.79276 4.54602 4.58208 4.65773 6.12387 22.34015 22.38056 22.45285 22.52900 22.58620 22.61418 22.62205 22.64788 31.45553 41.34667 41.38976 41.43372 41.46365 41.49028 41.49742 41.51772 41.52587 41.53152 41.54315 166.46248 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 O O O O O O O N C C C C C C C C H H H H H H H H H H H H H H H H 1.355946 -0.493937 -0.441438 -0.460406 -0.457845 -0.511161 -0.288624 -0.234934 -0.667343 -0.655164 -0.538927 -0.444376 -0.151839 -0.144025 -0.186000 -0.071959 -0.324083 0.281426 0.234502 -0.773577 0.299364 0.265779 0.329266 0.231242 0.229766 0.199056 0.336212 0.371778 0.367164 0.363225 0.384990 0.263080 0.221182 0.261297 0.434828 0.415537 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 20 P O O O O O O O O O O N C C C C C C C C 1.355946 -0.122159 -0.074274 -0.097181 -0.457845 -0.126172 -0.288624 -0.234934 -0.232515 -0.239627 -0.538927 -0.108164 0.147525 0.121753 0.143265 0.159283 0.104738 0.281426 0.234502 -0.028019 0.00000 -1.47238731e-01 -2.24465478e-01 -1.12236983e+00 1.84993206e+02 4.07216684e+00 1.50883043e+02 4.35812644e+00 2.66970838e+00 1.28259493e+02 -8.7576 -7.7213 -5.1129 -0.0018 -0.0011 -0.0007 25.5173 32.3282 44.2167 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 25.3782 32.1661 44.1793 51.8322 58.7354 67.5457 71.5553 78.2676 97.1483 106.9720 127.7010 134.1084 164.1819 172.5844 194.0206 211.8815 217.7338 235.6018 247.9836 284.0657 295.4541 301.6586 311.4007 320.7003 328.8532 333.2325 343.4366 365.3675 367.1974 404.9413 418.9808 425.5305 490.5240 509.7701 517.3562 575.1525 583.4989 615.5780 624.0490 643.6280 672.1808 688.6689 699.1928 706.6755 735.6939 768.0397 831.5470 868.4593 892.1728 915.4619 949.4423 960.4527 972.4887 1001.6894 1019.0158 1033.6352 1039.0662 1039.9031 1046.8004 1095.6812 1101.5400 1113.1793 1137.4992 1159.8679 1161.2082 1178.3339 1222.0957 1228.9631 1236.8110 1260.0469 1276.7236 1290.4744 1310.0395 1330.7051 1336.7496 1357.3939 1388.2826 1392.0403 1392.6796 1409.5439 1447.3009 1458.3030 1465.0214 1470.3039 1586.5960 1634.0658 2966.1414 2983.5482 2998.9855 3039.4167 3049.1318 3060.4729 3076.7129 3093.7870 3113.6306 3266.9101 3462.9929 3508.8445 3520.6343 3531.0613 3566.6163 3584.9765 6.7148 8.1378 5.6657 6.7789 6.6282 7.3582 3.6703 4.2306 1.2231 8.3486 5.0554 7.6072 4.8978 4.8038 6.9229 8.4780 3.5561 5.1553 4.1374 2.5620 2.2323 2.7026 2.3784 2.9769 7.0523 5.4016 4.3481 1.5277 5.8295 1.9720 1.6455 1.9372 2.5670 1.2861 3.9695 4.5819 3.2786 2.4684 3.2482 1.5860 2.3345 3.7765 11.3142 3.8816 5.0999 8.1182 4.3309 3.2048 6.4597 3.3997 4.0467 2.7348 2.0666 2.8575 3.3773 2.2404 1.7171 2.2086 2.8120 3.3185 2.3901 4.6770 3.1809 1.2564 1.1420 1.1194 1.1296 1.6154 1.3542 1.3129 1.2789 1.3496 1.4754 1.2694 1.2893 1.2893 1.2411 1.2864 1.3282 1.6214 1.1113 1.0770 1.4061 1.1950 9.0753 6.7196 1.0687 1.0720 1.0366 1.1072 1.0851 1.0858 1.0859 1.0986 1.1000 1.0660 1.0645 1.0771 1.0664 1.0653 1.0669 1.0663 0.0025 0.0050 0.0065 0.0107 0.0135 0.0198 0.0111 0.0153 0.0068 0.0563 0.0486 0.0806 0.0778 0.0843 0.1535 0.2242 0.0993 0.1686 0.1499 0.1218 0.1148 0.1449 0.1359 0.1804 0.4494 0.3534 0.3022 0.1202 0.4631 0.1905 0.1702 0.2067 0.3639 0.1969 0.6260 0.8930 0.6577 0.5511 0.7453 0.3871 0.6215 1.0553 3.2589 1.1421 1.6263 2.8215 1.7644 1.4241 3.0294 1.6787 2.1493 1.4864 1.1515 1.6893 2.0662 1.4103 1.0923 1.4072 1.8155 2.3473 1.7087 3.4146 2.4249 0.9959 0.9072 0.9157 0.9940 1.4375 1.2205 1.2281 1.2282 1.3242 1.4919 1.3244 1.3573 1.3997 1.4094 1.4687 1.5179 1.8980 1.3715 1.3495 1.7781 1.5221 13.4600 10.5714 5.5398 5.6221 5.4928 6.0262 5.9439 5.9920 6.0566 6.1952 6.2829 6.7032 7.5214 7.8131 7.7876 7.8258 7.9963 8.0745 3.2600 3.5080 0.0123 1.8181 2.5632 7.9540 6.4489 1.6478 0.4443 3.3154 4.5953 0.3047 0.5404 16.7582 9.0171 9.5779 13.2051 13.7365 9.5396 42.6861 17.8867 58.4414 117.8425 22.1194 27.8045 4.1281 74.7728 70.4494 113.9347 14.4653 133.1045 14.0271 65.7039 231.8434 10.2384 76.7317 5.0777 151.3432 90.8138 87.1347 123.5911 23.5500 192.4018 8.5292 18.4113 198.8218 11.0732 20.3588 50.9893 59.9424 10.0633 20.5108 3.0826 23.0108 1.0321 47.5685 2.1810 68.7077 137.3535 252.1139 15.8298 77.7290 91.3908 198.8510 88.7209 35.0947 11.7759 66.2319 16.9402 55.6744 100.4804 111.0203 141.5854 12.1846 4.4260 52.7457 77.7640 5.8971 10.3861 11.7847 61.6449 7.8888 165.8415 46.0980 170.8414 145.1495 8.1429 90.1519 5.8907 33.4174 15.9760 5.4476 10.1225 11.3626 9.9301 196.8837 33.7992 31.4157 43.0808 23.0372 30.8810 109.4392 15 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.06 -0.02 0.01 -0.01 -0.15 -0.07 -0.02 -0.05 -0.08 0.00 -0.09 0.03 0.02 0.01 0.09 0.10 0.09 0.03 -0.01 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