Gaussian 09 GINC-KIMIK2033 CBGUSER 000177363 EM64L-G09RevD.01 14-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 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-784.inp" -scrdir="/scratch/" chk=000177363.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 000177363 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 10 13 33 13 12 31 32 6 7 15 16 8 17 18 9 19 20 11 13 21 10 22 23 12 24 25 26 14 27 28 29 30 1.2332 1.359 0.9809 1.2241 1.4595 1.0191 1.0186 1.5329 1.5313 1.0964 1.0979 1.5365 1.0974 1.0982 1.5288 1.0965 1.0973 1.5286 1.521 1.0966 1.5238 1.0953 1.0951 1.5238 1.0955 1.0947 1.0954 1.5221 1.0961 1.0959 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 12 12 31 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 11 11 13 7 7 7 10 10 22 1 1 9 8 8 8 24 24 25 4 4 4 10 10 14 2 2 3 12 12 12 28 28 29 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 33 31 32 32 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 13 21 13 21 21 10 22 23 22 23 23 9 12 12 24 25 26 25 26 26 10 14 27 14 27 27 3 8 8 28 29 30 29 30 30 111.8521 110.1553 110.3658 106.7852 115.6892 110.0608 107.4618 109.2765 108.1148 105.7427 115.5148 108.7709 107.7864 108.9378 109.1996 106.2347 113.4188 109.5271 108.993 108.8634 109.3689 106.4331 112.5515 108.9113 109.0341 109.9469 107.7101 108.6057 112.3869 109.8249 109.7568 107.8983 108.234 108.6469 121.7651 119.9255 118.2761 111.3009 110.7655 110.6976 108.1978 107.5173 108.2334 106.958 111.4019 108.9823 113.9426 107.6543 107.7611 122.8607 112.1384 124.9966 111.6443 110.5157 111.0454 107.3201 108.0459 108.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 31 31 31 32 32 32 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 13 13 13 21 21 21 6 6 11 11 21 21 7 7 22 22 23 23 1 1 1 9 9 9 4 4 4 10 10 10 27 27 27 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 8 10 14 27 10 14 27 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 13 21 11 13 21 11 13 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 1 12 1 12 1 12 4 14 27 4 14 27 28 29 30 28 29 30 28 29 30 0.3595 179.646 61.7615 -63.3524 177.8771 -55.909 178.977 60.2065 -63.8543 58.9674 173.747 60.5938 -176.5845 -61.8049 175.2811 -61.8971 52.8824 -176.527 61.6397 -54.4329 58.6193 -63.214 -179.2866 -56.0155 -177.8488 66.0786 -178.6688 -56.4779 61.8787 58.598 -179.2111 -60.8545 -57.0259 65.1649 -176.4785 179.5173 -60.3625 59.019 -58.2799 61.8403 -178.7781 57.6326 177.7528 -62.8657 59.7084 -60.7111 179.2245 -61.8955 177.685 57.6205 179.9277 59.5081 -60.5563 120.6881 -60.0435 -115.5596 63.7088 2.0625 -178.6691 -1.0458 -178.9443 -122.2756 59.8258 120.3272 -57.5714 -91.3869 32.1732 151.6178 86.5516 -149.8883 -30.4437 59.1276 178.4994 -61.5218 -61.9901 57.3817 177.3605 178.6257 -62.0025 57.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6667 LenP2D= 21796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.11D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00139 0.00261 0.00287 0.00325 0.00359 0.00391 0.00411 0.00461 0.00533 0.02216 0.02462 0.02934 0.03380 0.03547 0.03686 0.03716 0.04191 0.04256 0.04447 0.04714 0.04750 0.04860 0.04932 0.05159 0.05480 0.05524 0.05669 0.05733 0.05825 0.05941 0.06184 0.08322 0.08608 0.08728 0.09700 0.12090 0.12382 0.12515 0.13304 0.14442 0.15006 0.15871 0.15962 0.16016 0.16034 0.16042 0.16245 0.16484 0.16742 0.16871 0.17342 0.17883 0.21744 0.21946 0.22070 0.22399 0.23803 0.24825 0.25196 0.25739 0.27841 0.28718 0.29247 0.29307 0.29660 0.29948 0.30236 0.30557 0.32022 0.33695 0.33825 0.33903 0.33942 0.34021 0.34034 0.34086 0.34099 0.34168 0.34186 0.34195 0.34233 0.34281 0.34315 0.34396 0.34932 0.38124 0.43189 0.44610 0.48329 0.51304 0.85477 0.91457 RFO step: Lambda=-9.42213681D-09. 1 2 3 0.00241835 0.00000611 0.00000000 0.00000433 0.00000003 0.00000003 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 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 2.38350 2.65892 1.88415 2.36478 2.78397 1.94437 1.94194 2.92427 2.91982 2.09689 2.09694 2.94772 2.09455 2.09299 2.91182 2.09033 2.09120 2.92658 2.87496 2.08518 2.88949 2.09600 2.10424 2.93617 2.08661 2.08738 2.08742 2.93353 2.09393 2.08923 2.08804 2.08341 1.90155 1.94189 1.97082 1.91738 1.99002 1.91449 1.88578 1.91489 1.90278 1.85045 2.01196 1.90703 1.91244 1.87300 1.88424 1.86984 1.96065 1.92494 1.92194 1.89615 1.90046 1.85650 1.93403 1.90770 1.91315 1.91044 1.91481 1.88296 1.99571 1.94168 1.91886 1.90488 1.85978 1.83428 2.13494 2.10046 2.04778 1.92757 1.91726 1.94706 1.89615 1.88781 1.88670 1.98968 1.91186 1.89326 1.88517 1.89258 1.88893 2.11838 1.95694 2.20780 1.92129 1.95639 1.89991 1.88878 1.89340 1.90303 -0.00842 -3.13897 0.96659 -1.14779 3.07695 -1.19892 2.96988 0.91144 -1.10205 1.00823 3.05196 1.05321 -3.11969 -1.07596 3.06292 -1.10998 0.93375 -3.07647 1.08866 -0.95501 1.05167 -1.06640 -3.11007 -0.96771 -3.08577 1.15374 3.12356 -1.05275 1.00766 0.99488 3.10175 -1.12102 -1.01537 1.09151 -3.13127 3.03135 -1.08408 0.94050 -1.11738 1.05038 3.07496 0.89767 3.06543 -1.19318 1.08959 -1.00163 -3.09346 -1.01566 -3.10688 1.08448 -3.07867 1.11330 -0.97854 1.94178 -1.18809 -2.22021 0.93311 -0.13744 3.01587 -0.31952 2.82124 -2.50678 0.63397 1.80410 -1.33833 -0.50765 1.62150 -2.61839 2.63476 -1.51927 0.52402 1.07151 -3.10841 -1.00173 -1.10489 0.99837 3.10505 3.13265 -1.04727 1.05940 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00022 0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00016 0.00002 0.00002 0.00007 0.00001 0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00008 0.00005 -0.00006 0.00010 -0.00005 -0.00004 0.00000 0.00006 0.00019 -0.00006 0.00007 -0.00017 0.00000 -0.00006 0.00004 -0.00015 0.00003 -0.00004 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0.00002 0.00001 0.00005 -0.00006 0.00001 0.00008 0.00000 0.00004 -0.00014 0.00002 -0.00003 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00003 -0.00005 0.00008 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00029 0.00071 -0.00033 -0.00035 -0.00037 -0.00033 -0.00034 -0.00036 -0.00046 -0.00058 -0.00066 -0.00051 -0.00064 -0.00071 -0.00037 -0.00050 -0.00058 -0.00037 -0.00033 -0.00036 -0.00044 -0.00039 -0.00043 -0.00049 -0.00045 -0.00048 -0.00047 -0.00028 -0.00057 -0.00040 -0.00021 -0.00050 -0.00020 0.00000 -0.00029 -0.00073 -0.00077 -0.00068 -0.00084 -0.00089 -0.00079 -0.00071 -0.00076 -0.00066 0.00074 0.00065 0.00058 0.00082 0.00072 0.00065 0.00051 0.00042 0.00035 -0.00621 -0.00576 -0.00623 -0.00578 -0.00576 -0.00531 -0.00094 -0.00096 -0.00093 -0.00095 -0.00089 -0.00091 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00009 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 2.38348 2.65896 1.88414 2.36476 2.78399 1.94439 1.94195 2.92426 2.91982 2.09687 2.09696 2.94799 2.09457 2.09302 2.91176 2.09032 2.09121 2.92637 2.87497 2.08520 2.88954 2.09600 2.10426 2.93619 2.08660 2.08738 2.08742 2.93352 2.09394 2.08921 2.08805 2.08343 1.90154 1.94185 1.97082 1.91740 1.98996 1.91463 1.88571 1.91480 1.90278 1.85054 2.01220 1.90696 1.91255 1.87281 1.88420 1.86976 1.96070 1.92482 1.92190 1.89615 1.90047 1.85660 1.93396 1.90753 1.91287 1.91072 1.91508 1.88294 1.99571 1.94170 1.91895 1.90484 1.85969 1.83430 2.13495 2.10051 2.04772 1.92758 1.91734 1.94705 1.89619 1.88768 1.88671 1.98965 1.91187 1.89327 1.88520 1.89256 1.88894 2.11835 1.95689 2.20788 1.92131 1.95636 1.89988 1.88878 1.89341 1.90306 -0.00813 -3.13826 0.96625 -1.14814 3.07658 -1.19925 2.96954 0.91108 -1.10251 1.00765 3.05130 1.05270 -3.12033 -1.07667 3.06255 -1.11048 0.93317 -3.07684 1.08833 -0.95538 1.05123 -1.06679 -3.11050 -0.96820 -3.08622 1.15326 3.12309 -1.05302 1.00710 0.99447 3.10154 -1.12152 -1.01556 1.09151 -3.13156 3.03062 -1.08485 0.93982 -1.11822 1.04949 3.07417 0.89696 3.06467 -1.19384 1.09034 -1.00098 -3.09288 -1.01484 -3.10615 1.08513 -3.07816 1.11371 -0.97819 1.93556 -1.19385 -2.22644 0.92733 -0.14320 3.01057 -0.32046 2.82028 -2.50771 0.63302 1.80321 -1.33924 -0.50777 1.62138 -2.61850 2.63466 -1.51938 0.52393 1.07151 -3.10841 -1.00174 -1.10487 0.99840 3.10507 3.13267 -1.04725 1.05942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.015058 0.002419 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.107666e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 14 14 14 10 13 33 13 12 31 32 6 7 15 16 8 17 18 9 19 20 11 13 21 10 22 23 12 24 25 26 14 27 28 29 30 1.2613 1.407 0.997 1.2514 1.4732 1.0289 1.0276 1.5475 1.5451 1.1096 1.1097 1.5599 1.1084 1.1076 1.5409 1.1062 1.1066 1.5487 1.5214 1.1034 1.5291 1.1092 1.1135 1.5538 1.1042 1.1046 1.1046 1.5524 1.1081 1.1056 1.1049 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 12 12 31 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 11 11 13 7 7 7 10 10 22 1 1 9 8 8 8 24 24 25 4 4 4 10 10 14 2 2 3 12 12 12 28 28 29 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 33 31 32 32 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 11 13 21 13 21 21 10 22 23 22 23 23 9 12 12 24 25 26 25 26 26 10 14 27 14 27 27 3 8 8 28 29 30 29 30 30 108.9509 111.2621 112.9195 109.8579 114.0195 109.6925 108.047 109.7149 109.0212 106.0232 115.2766 109.2648 109.5748 107.315 107.9589 107.1338 112.3371 110.291 110.1191 108.6413 108.8881 106.3695 110.812 109.303 109.6157 109.4603 109.7104 107.8855 114.3458 111.2503 109.9425 109.1418 106.5576 105.0964 122.3228 120.3477 117.3294 110.4418 109.8509 111.558 108.6416 108.1637 108.0998 114.0002 109.5418 108.4757 108.0124 108.4368 108.2279 121.3745 112.1245 126.4975 110.0819 112.0928 108.8569 108.2189 108.484 109.0357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 31 31 31 32 32 32 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 13 13 13 21 21 21 6 6 11 11 21 21 7 7 22 22 23 23 1 1 1 9 9 9 4 4 4 10 10 10 27 27 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 8 10 14 27 10 14 27 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 11 13 21 11 13 21 11 13 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 2 3 2 3 2 3 1 12 1 12 1 12 4 14 27 4 14 27 28 29 30 28 29 30 28 29 -0.4823 -179.8499 55.3814 -65.7637 176.2962 -68.6932 170.1617 52.2217 -63.1431 57.7673 174.8645 60.3446 -178.745 -61.6478 175.4925 -63.5971 53.5001 -176.2685 62.3754 -54.7183 60.256 -61.1001 -178.1938 -55.4456 -176.8017 66.1046 178.9668 -60.318 57.7348 57.0022 177.7174 -64.2298 -58.1764 62.5388 -179.4083 173.6834 -62.1132 53.8868 -64.021 60.1824 176.1823 51.4328 175.6362 -68.3639 62.429 -57.389 -177.2421 -58.193 -178.0109 62.136 -176.395 63.7871 -56.066 111.2555 -68.0727 -127.2085 53.4633 -7.875 172.7968 -18.3071 161.6451 -143.6281 36.324 103.3671 -76.6807 -29.0862 92.9052 -150.0227 150.9607 -87.0479 30.0241 61.3929 -178.0989 -57.3951 -63.3055 57.2027 177.9065 179.4874 -60.0044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.571914 0.000000 6.986311 2.269492 0.000000 3.121030 7.872892 8.810371 0.000000 4.304227 3.592440 3.509123 5.673473 0.000000 5.238737 3.460032 3.011107 6.989670 1.532861 0.000000 2.779387 3.832525 4.551603 4.544603 1.531333 2.594171 0.000000 5.500384 2.391301 2.438745 7.750364 2.596056 1.536501 3.211203 0.000000 2.412709 4.775852 5.548434 3.264960 2.557930 3.950155 1.528766 4.635619 0.000000 1.233216 5.568482 6.750467 2.397733 3.912178 5.129608 2.536411 5.601026 1.523763 0.000000 6.788536 3.425851 3.053915 9.127738 3.944220 2.549339 4.618729 1.528639 6.094949 7.010437 0.000000 2.391134 6.802183 7.960981 1.459463 5.171483 6.511704 3.948252 7.043744 2.616004 1.523752 8.486453 0.000000 5.997138 1.359017 1.224085 8.105949 3.003373 2.487805 3.733231 1.521006 4.867997 5.914894 2.497316 7.218252 0.000000 2.856544 7.427809 8.891447 2.463368 6.384339 7.630648 5.044519 7.937956 3.894152 2.553658 9.351598 1.522126 8.061457 0.000000 4.750270 3.171125 2.963520 5.989720 1.096362 2.169010 2.157658 2.861803 2.789515 4.206764 4.263348 5.318819 2.672541 6.489667 0.000000 4.714433 4.649478 4.259977 5.512506 1.097902 2.136596 2.143792 3.505086 2.751768 4.169642 4.683839 5.266802 3.958571 6.627066 1.749448 0.000000 5.209748 4.324591 4.033402 6.969160 2.153241 1.097373 2.829663 2.158585 4.227356 5.246552 2.772787 6.662780 3.438861 7.781445 3.064835 2.461570 0.000000 6.234009 3.968137 2.819919 7.722571 2.141050 1.098182 3.504056 2.162556 4.693909 6.003764 2.764900 7.302833 2.758171 8.499994 2.484700 2.387206 1.756152 0.000000 2.704934 3.086552 4.305910 5.055331 2.160953 2.861006 1.096478 2.909400 2.150186 2.755685 4.335005 4.206730 3.304885 5.030816 2.506310 3.053847 3.209343 3.857460 0.000000 2.689918 4.579673 5.260719 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0.01885 0.01196 0.00043 0.00258 0.00093 0.00131 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13248 0.85919 0.97451 0.85383 1.31322 0.99009 1.08683 0.42795 0.35318 0.19731 1.13231 0.85940 0.95431 0.86438 1.23652 1.01942 1.21754 0.46953 0.20826 0.43320 1.13248 0.85920 0.97439 0.83458 1.04589 1.28814 1.06677 0.32066 0.45158 0.25030 1.15944 0.83092 0.85306 0.78069 1.12177 0.92047 1.01180 0.46219 0.15284 0.21453 1.17425 0.81418 0.72179 0.62757 0.86886 0.91948 0.89031 0.05036 0.16792 0.14930 1.17427 0.81418 0.72441 0.63583 0.88997 0.87573 0.90733 0.11359 0.15902 0.14729 1.17423 0.81424 0.72351 0.60403 0.85498 0.93450 0.89389 0.04771 0.22720 0.11061 1.17425 0.81412 0.72907 0.55307 0.90182 0.86483 0.88851 0.05317 0.05765 0.08846 1.17422 0.81410 0.72631 0.63355 0.87914 0.91770 0.90464 0.08794 0.21803 0.16987 1.17465 0.81377 0.79177 0.36605 0.91450 0.67577 0.86729 0.04670 0.17778 0.00843 1.17421 0.81430 0.72517 0.70588 0.87987 0.92467 0.92248 0.14606 0.22344 0.21663 1.17429 0.81407 0.73343 0.56687 0.86249 0.82190 0.94057 0.05262 0.02045 0.21948 1.17462 0.81385 0.81180 0.23333 0.75443 0.84641 0.85077 0.14808 0.09707 0.12765 1.17420 0.81432 0.72690 0.67616 0.90974 0.89713 0.92289 0.20546 0.18012 0.19312 0.52011 0.26933 0.51898 0.28756 0.51746 0.27449 0.51552 0.25550 0.51691 0.24349 0.51629 0.26738 0.51767 0.22778 0.51305 0.24514 0.51459 0.26474 0.51194 0.25338 0.51391 0.26090 0.51435 0.25986 0.52259 0.25417 0.51100 0.26005 0.51277 0.27222 0.51177 0.25100 0.50633 0.22217 0.51183 0.22649 0.47935 0.14819 -0.0453 0.5318 0.8380 0.9935 -101.0567 -75.5646 -92.1613 -1.6709 -9.0199 -3.0659 -11.4625 14.0296 -2.5671 -1.6709 -9.0199 -3.0659 35.3887 -24.6538 2.2944 8.5397 -5.0610 -51.4591 1.9577 1.3220 9.1552 3.4902 -6150.6639 -551.6285 -463.2129 32.0745 39.6159 -132.7748 -25.4686 -3.0459 -1.8024 -921.8812 -1067.2528 -174.4849 -25.8797 29.5337 -7.8144 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939325 0.000000 7.466924 2.319297 0.000000 2.867251 7.910693 9.495069 0.000000 4.391802 3.516823 3.730907 6.408717 0.000000 5.334431 3.441895 3.131919 7.687897 1.547459 0.000000 2.885085 3.764337 4.758403 5.112686 1.545104 2.593929 0.000000 5.715777 2.430373 2.478966 8.189972 2.624724 1.559868 3.203463 0.000000 2.447702 4.682334 5.804510 3.873504 2.563454 3.958621 1.540868 4.641330 0.000000 1.261292 5.610210 7.064605 2.539011 3.943331 5.166869 2.579695 5.665482 1.529054 0.000000 6.957267 3.567033 3.022019 9.573384 3.972662 2.558950 4.602690 1.548678 6.098079 7.059223 0.000000 2.446491 6.584374 8.127645 1.473212 5.189025 6.539000 3.979327 7.014691 2.633178 1.553756 8.467672 0.000000 6.380045 1.407039 1.251390 8.541863 3.073669 2.513301 3.802113 1.521365 4.957966 6.088448 2.506560 7.225855 0.000000 3.265195 6.211695 8.020213 2.471863 5.689724 6.973877 4.508217 7.147405 3.361921 2.513095 8.624932 1.552357 7.115392 0.000000 4.930707 3.037198 3.217297 6.646629 1.109629 2.187038 2.185259 2.884013 2.814333 4.272743 4.305438 5.295117 2.739799 5.572334 0.000000 4.690475 4.575519 4.493224 6.471489 1.109652 2.165615 2.176296 3.550990 2.765448 4.170547 4.723847 5.333169 4.032591 6.069568 1.772666 0.000000 5.206576 4.325725 4.127047 7.722076 2.180587 1.108391 2.823753 2.165841 4.233815 5.256319 2.738696 6.728532 3.455786 7.323504 3.098818 2.513931 0.000000 6.335847 3.930437 2.902930 8.554364 2.183981 1.107563 3.536113 2.173770 4.741150 6.067381 2.758190 7.367201 2.749002 7.817686 2.529881 2.451602 1.782847 0.000000 3.005295 3.039521 4.489714 5.329871 2.190055 2.874156 1.106157 2.899574 2.165059 2.852119 4.325363 4.176944 3.377212 4.349121 2.534561 3.097767 3.211894 3.890155 0.000000 2.632305 4.553701 5.447357 5.174126 2.188200 2.812868 1.106616 3.507480 2.168607 2.759775 4.673899 4.293106 4.455208 5.027982 3.103378 2.555260 2.589880 3.803695 1.771484 0.000000 4.978997 2.408918 3.315795 7.547700 2.863400 2.192350 2.863117 1.103431 4.305055 5.080806 2.183723 6.449164 2.136173 6.515594 3.221045 3.877108 2.520344 3.088946 2.278294 3.076624 0.000000 3.259259 4.374252 5.555165 4.161673 2.851403 4.312118 2.200766 4.848759 1.109154 2.163437 6.379094 2.732101 4.816786 3.055376 2.650660 3.148271 4.827043 4.981412 2.522567 3.101356 4.591583 0.000000 3.025827 5.498515 6.279355 4.058710 2.768446 4.209924 2.187378 5.195999 1.113518 2.132688 6.584262 2.986282 5.570260 4.027337 3.101784 2.504806 4.395313 4.831069 3.091242 2.564591 5.023707 1.764504 0.000000 7.766385 4.029921 2.779220 10.290886 4.283371 2.827166 5.210233 2.193650 6.645363 7.754020 1.104184 9.128960 2.742806 9.319549 4.500773 4.888369 3.123535 2.570681 5.068908 5.354699 3.100754 6.855001 7.014574 0.000000 6.841907 4.440929 4.055793 9.573549 4.233783 2.777239 4.715630 2.186394 6.251945 7.100662 1.104592 8.587681 3.467544 8.889506 4.808651 4.858001 2.494219 3.076082 4.549024 4.524159 2.544861 6.710141 6.668405 1.794179 0.000000 7.438354 3.587236 3.315031 10.064411 4.816514 3.530992 5.274478 2.208108 6.746306 7.597370 1.104614 8.965319 2.791793 8.961160 5.037872 5.670864 3.747442 3.788532 4.790269 5.383332 2.521230 6.960328 7.354964 1.788809 1.788415 0.000000 3.275811 6.833018 8.153402 2.105415 5.165849 6.632255 4.213852 7.270621 2.696253 2.175068 8.758382 1.108058 7.382391 2.171103 5.167014 5.138996 6.895793 7.333749 4.594201 4.638033 6.856282 2.598309 2.718788 9.307597 8.926631 9.337197 0.000000 3.109939 6.232677 8.220090 2.739460 6.032415 7.158142 4.707773 7.155870 3.831179 2.775393 8.556955 2.193330 7.212501 1.105575 6.007986 6.534068 7.433712 8.090441 4.355273 5.102178 6.387331 3.699364 4.636885 9.349441 8.774950 8.792001 3.092457 0.000000 3.654903 5.338143 7.123190 3.445589 5.128409 6.406533 4.131277 6.503470 3.098361 2.754498 8.011314 2.218322 6.288353 1.104941 4.835573 5.599129 6.901771 7.187195 3.886863 4.857655 5.956975 2.487392 3.867386 8.644482 8.393310 8.326608 2.536835 1.790824 0.000000 4.230335 7.121404 8.908694 2.687393 6.652576 7.989575 5.545464 8.185942 4.299883 3.472901 9.679075 2.175229 8.065536 1.102496 6.459636 6.963903 8.368442 8.788498 5.425096 6.078229 7.583043 3.894086 4.821303 10.345535 9.971461 10.007449 2.491536 1.791834 1.797508 0.000000 2.637881 7.956048 9.671374 1.028915 6.678997 7.827130 5.257519 8.195075 4.240063 2.744040 9.510324 2.080478 8.633475 2.739334 6.992252 6.852493 7.788364 8.771629 5.331512 5.200522 7.443939 4.628476 4.588495 10.310424 9.456560 9.926688 2.977263 2.576221 3.756300 3.071492 0.000000 3.124798 8.437908 9.851046 1.027631 6.526884 7.802536 5.308475 8.470793 4.073559 2.865526 9.814413 2.098936 8.928770 3.389619 6.865951 6.427400 7.741729 8.624052 5.707097 5.237645 7.891161 4.513015 3.998102 10.492042 9.734839 10.391503 2.393795 3.725985 4.267982 3.600782 1.683160 0.000000 6.663551 0.997047 2.385662 8.394546 4.181033 4.212121 4.529168 3.292581 5.252525 6.209325 4.312034 7.018126 1.971054 6.504320 3.483350 5.167364 5.177702 4.532039 3.855596 5.410488 3.395221 4.755792 6.039660 4.607392 5.271247 4.260810 7.185088 6.593117 5.535431 7.316098 8.498512 8.966496 0.000000 1.3643902 0.2304765 0.2164097 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 6672 LenP2D= 21771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.26D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.592432967305 -671.738704672882 -0.146271705578 -671.873625172620 -0.134920499738 -670.918209319369 0.955415853251 -671.920201214986 -1.001991895617 -672.016700946560 -0.096499731573 -672.021265136354 -0.004564189794 -672.021487971163 -0.000222834810 -672.021515205191 -0.000027234028 -672.021604341166 -0.000089135975 -672.021603993869 0.000000347297 -672.021604537907 -0.000000544038 -672.021604564887 -0.000000026981 -672.021604578331 -0.000000013444 -672.021604578905 -0.000000000574 -672.021604578995 -0.000000000090 -672.021604579032 -0.000000000037 -672.021604579 17 6.695786800114e+02 -3.389445332552e+03 1.137899565284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.78139014e-02 2.09209784e-01 3.29680795e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007197735 -0.000341859 -0.044376685 -0.018690676 -0.017535696 -0.017800725 0.024552840 0.001018215 0.036779266 -0.006575360 0.013091189 0.003062703 -0.005209860 0.001461259 0.002831056 -0.000931129 0.004162984 0.003040819 0.004997825 0.000256054 -0.003093858 -0.006846014 -0.002841137 -0.001555985 0.002555981 0.000199729 -0.009050901 -0.000122485 -0.006736002 0.022272454 0.006011332 0.000206360 0.001054976 0.003415742 -0.017430065 0.008860730 -0.006343757 0.021828555 -0.025936044 -0.000559761 -0.001902583 -0.003852966 0.002665702 -0.005913194 0.006025756 -0.001529271 0.006098985 0.005299597 -0.000449803 0.004310679 -0.006274811 0.005930135 0.000827434 0.003262845 -0.000129472 -0.004654919 -0.004310271 -0.001865136 0.003330172 -0.005473451 -0.004074904 -0.004002522 -0.001988460 -0.000731192 -0.004100409 0.009179722 -0.002017974 0.005535096 0.009579140 0.003547304 0.002170243 0.004693643 -0.001796940 0.004456695 -0.004106316 0.002975920 -0.003996357 -0.004388831 -0.001562919 0.000478210 0.009262603 0.000289988 0.002255631 -0.005462834 0.002980696 -0.005200568 -0.000874478 -0.003975919 0.001350070 0.004201303 -0.007539370 0.002004447 -0.010959864 0.000489926 0.008855051 0.011301694 0.003340815 -0.009241746 0.008798171 0.044376685 0.009577913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.034382181076 -672.034437608073 -0.000055426997 -672.034436817401 0.000000790672 -672.034611043647 -0.000174226247 -672.034609067328 0.000001976319 -672.034611404955 -0.000002337627 -672.034611422681 -0.000000017726 -672.034611432125 -0.000000009445 -672.034611433522 -0.000000001396 -672.034611433647 -0.000000000125 -672.034611433669 -0.000000000022 -672.034611434 11 6.687346881163e+02 -3.369330034160e+03 1.128433905972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814071 -18.768409 -18.758541 -13.975176 -10.036824 -9.985496 -9.940914 -9.924013 -9.910811 -9.904552 -9.898889 -9.894955 -9.893694 -9.893693 -1.017697 -0.953297 -0.937216 -0.807680 -0.751072 -0.721778 -0.683726 -0.659675 -0.611318 -0.602228 -0.563702 -0.535713 -0.507037 -0.477881 -0.456234 -0.451990 -0.435224 -0.421861 -0.412380 -0.409168 -0.399437 -0.389182 -0.375845 -0.367603 -0.362531 -0.354221 -0.348360 -0.338513 -0.334633 -0.323631 -0.320086 -0.316956 -0.310299 -0.300297 -0.292005 -0.289917 -0.281053 -0.277012 -0.234203 -0.209916 -0.179072 -0.065976 -0.054245 0.033528 0.059980 0.079955 0.084368 0.097768 0.099086 0.104776 0.118754 0.119484 0.125438 0.129327 0.135378 0.144635 0.148161 0.156023 0.164143 0.168141 0.169637 0.174657 0.177644 0.181979 0.188291 0.191128 0.196844 0.212398 0.217628 0.223025 0.226843 0.239082 0.246529 0.252679 0.253993 0.280338 0.285505 0.291132 0.299876 0.311585 0.318152 0.325161 0.333287 0.348870 0.359990 0.372150 0.383641 0.393313 0.396551 0.406867 0.411416 0.421207 0.435274 0.442242 0.459616 0.468213 0.481565 0.486064 0.492021 0.504688 0.511405 0.531502 0.537259 0.568242 0.591223 0.603389 0.627818 0.642508 0.674914 0.689968 0.733895 0.748569 0.781809 0.798773 0.813540 0.820017 0.826868 0.848193 0.873308 0.881015 0.909116 0.928838 0.941670 0.965649 0.970473 0.981742 0.997622 1.008774 1.019638 1.053107 1.059832 1.061454 1.082640 1.097345 1.111944 1.122187 1.149023 1.158427 1.172157 1.198066 1.249247 1.266402 1.277710 1.311237 1.386055 1.409247 1.491106 1.638274 1.675637 1.712365 22.388901 22.436277 22.533195 22.575923 22.599500 22.624963 22.631939 22.654174 22.672606 22.683970 31.476539 41.456984 41.535567 41.539395 29.116109 29.117038 29.117133 22.049349 15.957158 15.955838 15.959037 15.957560 15.955677 15.957922 15.957927 15.957796 15.956803 15.956687 2.509699 2.622587 2.857974 1.798644 1.378564 1.445737 1.500187 1.453466 1.565947 1.518075 1.501314 1.452103 1.548712 1.524930 1.302056 1.195846 1.007264 1.383411 1.913738 1.505892 1.427293 1.206637 1.348626 1.359948 1.519419 1.685641 1.466995 1.214693 1.277468 1.439747 1.331121 1.388675 1.400454 1.704078 1.449824 1.214174 1.243046 2.307801 2.397689 2.225467 1.800371 2.033555 2.316432 1.527490 1.117046 1.200454 1.148214 1.207686 1.106226 1.105685 1.104768 1.133940 1.710688 1.354499 1.234109 1.333671 1.409653 1.121571 1.370152 1.280190 1.268761 1.417343 1.249810 1.310114 1.223688 1.237544 1.213993 1.230985 1.736606 1.371708 1.611734 1.321169 1.615509 1.492014 1.737493 1.447830 1.483979 1.570163 1.524801 1.461531 1.657258 1.523361 1.582705 1.603856 1.684326 1.713921 1.853832 1.861057 2.242419 2.375349 2.309142 2.063200 1.862957 2.139007 2.024033 2.067047 3.150449 2.065159 2.324205 2.274330 2.698329 2.219124 1.928885 2.263541 2.318755 2.198495 2.256576 2.076158 2.223269 2.497468 2.356299 2.412712 2.370131 2.716369 2.710417 2.595950 2.753936 2.784629 2.866569 2.975039 2.934751 2.924396 3.028668 2.975662 3.117988 2.704156 2.937303 2.913596 2.860039 2.801936 2.854776 2.604253 2.830129 2.611914 2.660720 2.648358 2.677161 2.623859 2.703095 2.708427 2.674478 2.776009 2.776878 2.893230 2.993831 3.197819 2.937238 4.754246 5.097410 5.190468 57.407966 57.416051 57.412607 57.410325 57.403942 57.394681 57.384671 57.382613 57.379445 57.378464 80.073601 105.853591 105.844152 105.841905 6.687346881163D+02 PT5468.800S 2017-09-14T16:20:53.000+02:00 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.188591 -0.394877 -0.223974 -0.507699 -0.384016 -0.441621 -0.384891 -0.124957 -0.525502 0.163292 -0.732691 -0.206174 0.141996 -0.700051 0.210564 0.193460 0.208055 0.228980 0.239605 0.216330 0.254550 0.241815 0.220667 0.234681 0.225195 0.225791 0.223246 0.228942 0.215014 0.237228 0.271497 0.261680 0.372459 0.00000 -9.98550 -9.94091 -9.92401 -9.91081 -9.90455 -9.89889 -9.89496 -9.89369 -9.89369 -1.01770 -0.95330 -0.93722 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175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13254 0.85915 0.97730 0.86201 1.32489 0.98943 1.05154 0.44489 0.33617 0.23180 1.13240 0.85933 0.95666 0.88851 1.19399 1.02022 1.22262 0.43958 0.24246 0.46330 1.13254 0.85915 0.97749 0.84829 1.07020 1.26639 1.03867 0.31288 0.43924 0.29183 1.15937 0.83109 0.83916 0.77629 1.06278 1.02221 0.97876 0.40086 0.26801 0.20712 1.17429 0.81421 0.72091 0.64195 0.85739 0.91739 0.88211 0.04612 0.17787 0.14416 1.17432 0.81419 0.72402 0.65011 0.88877 0.87039 0.88887 0.11837 0.16411 0.13241 1.17427 0.81426 0.72293 0.61783 0.84374 0.93478 0.88770 0.03878 0.22137 0.11844 1.17430 0.81413 0.72816 0.56907 0.90461 0.84088 0.88963 0.06497 0.04800 0.09641 1.17426 0.81413 0.72475 0.65034 0.87181 0.91537 0.89389 0.07679 0.22801 0.17204 1.17474 0.81373 0.79343 0.37983 0.92015 0.67740 0.81998 0.06115 0.14030 0.03799 1.17424 0.81432 0.72359 0.71724 0.87011 0.91754 0.91926 0.14369 0.22229 0.21588 1.17437 0.81411 0.73000 0.59086 0.81189 0.86340 0.91355 0.05444 0.07278 0.18860 1.17474 0.81383 0.81333 0.26467 0.75738 0.85774 0.78972 0.11896 0.10539 0.14014 1.17426 0.81431 0.72756 0.68379 0.93166 0.84573 0.92519 0.23149 0.12181 0.22547 0.51447 0.27899 0.51347 0.29345 0.51277 0.28237 0.51191 0.26257 0.51354 0.25958 0.51090 0.26439 0.51433 0.23259 0.50956 0.25492 0.50475 0.26353 0.50787 0.25644 0.51015 0.27016 0.51042 0.26537 0.51601 0.25993 0.50881 0.26710 0.51088 0.28178 0.50776 0.24134 0.49807 0.22152 0.50317 0.22968 0.47356 0.15506 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.209726 -0.419071 -0.236676 -0.545647 -0.376415 -0.425571 -0.374105 -0.130153 -0.521382 0.181281 -0.718166 -0.214001 0.164102 -0.681283 0.206536 0.193080 0.204857 0.225519 0.226883 0.224704 0.253079 0.235521 0.231720 0.235694 0.219695 0.224205 0.224061 0.224085 0.207336 0.250892 0.280413 0.267150 0.371379 0.00000 -4.40620074e-02 3.95518827e-02 4.43177348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1120 0.1005 1.1264 1.1365 -102.9825 -78.9735 -88.5968 2.1572 -10.3106 3.1231 -12.7982 11.2107 1.5875 2.1572 -10.3106 3.1231 37.1351 -42.3530 11.5644 7.0538 29.9699 -30.0623 0.7875 -6.8451 12.0126 -3.9635 -6217.2367 -651.8674 -420.2145 77.9044 -11.4144 38.4051 16.3856 34.2902 37.9303 -949.6976 -967.5374 -200.8779 62.3574 -2.0298 57.6825 0 -672.0346114 9.345E-9 8.96E-6 -9.5151718,8.334914,1.1802578,1.603832,-7.6656647,2.3219551 C01 [X(C10H19N1O3)] -0.044062 0.0395519 0.4431773 @ 0.000003610 0.000006638 0.000003011 0.000001089 0.000008804 -0.000005615 0.000003387 -0.000003493 -0.000017015 -0.000022613 -0.000003976 0.000005104 0.000001604 -0.000001315 0.000007351 -0.000014174 -0.000004201 0.000008275 -0.000014754 -0.000008820 0.000003773 0.000023877 0.000001665 -0.000024913 0.000017839 0.000007523 -0.000004895 -0.000009647 0.000008431 0.000002773 -0.000013603 0.000010423 0.000008604 0.000026088 -0.000035817 0.000013689 -0.000002754 -0.000007963 -0.000001215 -0.000005581 0.000006977 -0.000012924 -0.000001254 -0.000008211 -0.000004799 0.000002501 -0.000004282 0.000007362 -0.000000469 0.000003972 0.000003784 0.000004559 -0.000001227 0.000003635 0.000000702 0.000003016 0.000000106 0.000001696 0.000005585 0.000008448 -0.000003173 0.000003838 -0.000002139 0.000000005 -0.000009592 0.000000205 -0.000003942 -0.000007675 0.000009895 0.000000757 0.000000810 -0.000002508 -0.000001550 0.000011045 0.000001959 0.000000467 0.000009715 -0.000005506 0.000003790 -0.000004451 0.000006201 0.000001298 0.000003514 0.000002089 0.000003286 -0.000002501 -0.000004633 -0.000004441 -0.000002165 -0.000004490 0.000002714 0.000006348 -0.000006242 -0.000000212 0.000006558 0.000015092 -0.000001104 0.000000828 -0.000014464 182.11189999999993 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000177363 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32741.inp" -scrdir="/scratch/" chk=000177363-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 000177363 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000201 0.000058 0.104604 0.029927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.1268482346 178 412 178 55 55 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 33 33 33 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.939325 0.000000 7.466924 2.319297 0.000000 2.867251 7.910694 9.495070 0.000000 4.391802 3.516823 3.730907 6.408718 0.000000 5.334431 3.441894 3.131919 7.687897 1.547458 0.000000 2.885085 3.764337 4.758404 5.112686 1.545104 2.593930 0.000000 5.715777 2.430373 2.478965 8.189973 2.624724 1.559868 3.203464 0.000000 2.447702 4.682334 5.804510 3.873504 2.563454 3.958621 1.540867 4.641330 0.000000 1.261291 5.610210 7.064605 2.539011 3.943332 5.166869 2.579695 5.665482 1.529054 0.000000 6.957267 3.567033 3.022019 9.573383 3.972661 2.558949 4.602690 1.548678 6.098078 7.059223 0.000000 2.446491 6.584375 8.127646 1.473212 5.189026 6.539000 3.979327 7.014692 2.633178 1.553756 8.467672 0.000000 6.380045 1.407039 1.251390 8.541864 3.073669 2.513301 3.802113 1.521365 4.957966 6.088448 2.506561 7.225855 0.000000 3.265195 6.211695 8.020213 2.471864 5.689724 6.973877 4.508216 7.147405 3.361922 2.513095 8.624932 1.552357 7.115392 0.000000 4.930706 3.037198 3.217297 6.646629 1.109629 2.187038 2.185259 2.884013 2.814332 4.272743 4.305437 5.295117 2.739799 5.572334 0.000000 4.690475 4.575518 4.493223 6.471490 1.109651 2.165615 2.176296 3.550989 2.765448 4.170547 4.723846 5.333170 4.032591 6.069568 1.772666 0.000000 5.206576 4.325725 4.127047 7.722077 2.180586 1.108391 2.823754 2.165841 4.233815 5.256320 2.738695 6.728532 3.455786 7.323504 3.098818 2.513931 0.000000 6.335846 3.930437 2.902930 8.554364 2.183980 1.107562 3.536113 2.173770 4.741150 6.067381 2.758190 7.367201 2.749003 7.817686 2.529881 2.451601 1.782846 0.000000 3.005295 3.039521 4.489714 5.329872 2.190054 2.874155 1.106157 2.899573 2.165059 2.852120 4.325362 4.176945 3.377212 4.349122 2.534560 3.097766 3.211893 3.890154 0.000000 2.632304 4.553701 5.447357 5.174126 2.188201 2.812869 1.106617 3.507480 2.168608 2.759776 4.673898 4.293106 4.455208 5.027982 3.103379 2.555261 2.589880 3.803695 1.771484 0.000000 4.978996 2.408918 3.315795 7.547700 2.863400 2.192351 2.863117 1.103432 4.305055 5.080806 2.183724 6.449164 2.136174 6.515593 3.221045 3.877108 2.520344 3.088946 2.278294 3.076624 0.000000 3.259259 4.374253 5.555166 4.161673 2.851404 4.312118 2.200765 4.848759 1.109154 2.163437 6.379094 2.732101 4.816786 3.055375 2.650660 3.148272 4.827043 4.981412 2.522568 3.101356 4.591583 0.000000 3.025827 5.498515 6.279355 4.058711 2.768446 4.209924 2.187378 5.195998 1.113518 2.132688 6.584261 2.986283 5.570260 4.027337 3.101784 2.504806 4.395313 4.831069 3.091242 2.564591 5.023707 1.764504 0.000000 7.766385 4.029921 2.779220 10.290886 4.283371 2.827166 5.210234 2.193650 6.645363 7.754020 1.104184 9.128960 2.742806 9.319549 4.500773 4.888369 3.123535 2.570681 5.068908 5.354699 3.100754 6.855001 7.014574 0.000000 6.841906 4.440929 4.055793 9.573549 4.233782 2.777239 4.715630 2.186395 6.251945 7.100662 1.104592 8.587681 3.467545 8.889506 4.808651 4.858000 2.494218 3.076082 4.549023 4.524159 2.544862 6.710141 6.668404 1.794179 0.000000 7.438353 3.587236 3.315031 10.064411 4.816513 3.530991 5.274478 2.208108 6.746306 7.597370 1.104614 8.965319 2.791794 8.961160 5.037871 5.670863 3.747441 3.788532 4.790269 5.383331 2.521230 6.960328 7.354964 1.788808 1.788415 0.000000 3.275811 6.833018 8.153401 2.105416 5.165850 6.632255 4.213851 7.270620 2.696252 2.175067 8.758381 1.108058 7.382391 2.171103 5.167013 5.138996 6.895793 7.333748 4.594202 4.638033 6.856281 2.598309 2.718788 9.307597 8.926631 9.337196 0.000000 3.109938 6.232677 8.220090 2.739459 6.032415 7.158141 4.707773 7.155870 3.831179 2.775392 8.556955 2.193330 7.212501 1.105575 6.007985 6.534068 7.433712 8.090441 4.355273 5.102178 6.387330 3.699364 4.636885 9.349441 8.774950 8.792001 3.092457 0.000000 3.654903 5.338143 7.123190 3.445589 5.128410 6.406533 4.131277 6.503470 3.098361 2.754497 8.011313 2.218322 6.288353 1.104941 4.835573 5.599130 6.901772 7.187195 3.886864 4.857656 5.956975 2.487392 3.867386 8.644482 8.393310 8.326608 2.536835 1.790824 0.000000 4.230334 7.121404 8.908693 2.687392 6.652576 7.989575 5.545463 8.185941 4.299883 3.472900 9.679075 2.175228 8.065536 1.102495 6.459635 6.963903 8.368442 8.788497 5.425096 6.078229 7.583042 3.894085 4.821302 10.345535 9.971460 10.007448 2.491536 1.791833 1.797508 0.000000 2.637881 7.956048 9.671374 1.028914 6.678997 7.827130 5.257518 8.195075 4.240062 2.744040 9.510323 2.080478 8.633475 2.739335 6.992252 6.852493 7.788364 8.771628 5.331512 5.200521 7.443938 4.628475 4.588495 10.310424 9.456560 9.926687 2.977263 2.576221 3.756301 3.071492 0.000000 3.124798 8.437909 9.851046 1.027631 6.526885 7.802536 5.308475 8.470793 4.073559 2.865527 9.814413 2.098936 8.928771 3.389620 6.865951 6.427400 7.741730 8.624052 5.707098 5.237645 7.891161 4.513016 3.998103 10.492043 9.734839 10.391502 2.393796 3.725985 4.267983 3.600782 1.683160 0.000000 6.663550 0.997047 2.385662 8.394546 4.181033 4.212121 4.529168 3.292581 5.252525 6.209325 4.312034 7.018126 1.971054 6.504320 3.483350 5.167363 5.177702 4.532039 3.855595 5.410488 3.395221 4.755791 6.039659 4.607392 5.271248 4.260810 7.185088 6.593117 5.535430 7.316097 8.498511 8.966496 0.000000 C10H19NO3 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 0 182.11189999999993 AuxInfo=1/0/N:11,14,5,7,6,9,8,12,10,13,4,1,2,3/CRV:9.3,10.3,12.1,14.1/rA:33O1OO1NCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s9;s8;s4s10;s2s3s8;s12;s5;s5;s6;s6;s7;s7;s8;s9;s9;s11;s11;s11;s12;s14;s14;s14;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3643903 0.2304764 0.2164097 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= 7503 NPrTT= 37479 LenC2= 6672 LenP2D= 21771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.26D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -671.619357867311 -671.755140359399 -0.135782492088 -671.856536380028 -0.101396020629 -671.062062005294 0.794474374734 -671.963706498503 -0.901644493209 -672.023474384341 -0.059767885838 -672.034140387608 -0.010666003267 -672.034427268040 -0.000286880432 -672.034444571226 -0.000017303186 -672.034511313580 -0.000066742353 -672.034510745858 0.000000567722 -672.034511602295 -0.000000856437 -672.034511617840 -0.000000015546 -672.034511644666 -0.000000026825 -672.034511645346 -0.000000000681 -672.034511645415 -0.000000000069 -672.034511645428 -0.000000000013 -672.034511645411 0.000000000017 -672.034511645 18 6.687350803080e+02 -3.369330472772e+03 1.128434032583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783565. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.77D-15 1.00D-09 XBig12= 1.24D+02 4.16D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.77D-15 1.00D-09 XBig12= 5.87D+01 3.43D+00. 99 vectors produced by pass 2 Test12= 6.77D-15 1.00D-09 XBig12= 8.79D-02 3.53D-02. 99 vectors produced by pass 3 Test12= 6.77D-15 1.00D-09 XBig12= 3.20D-05 5.90D-04. 45 vectors produced by pass 4 Test12= 6.77D-15 1.00D-09 XBig12= 2.45D-09 5.26D-06. 4 vectors produced by pass 5 Test12= 6.77D-15 1.00D-09 XBig12= 1.36D-13 5.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 445 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.643 4.254 117.857 -3.955 3.191 107.437 198.478 2.021 192.998 -21.632 15.624 202.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1557.500S 2017-09-14T16:27:35.000+02:00 -18.81406 -18.76840 -18.75854 -13.97518 -10.03682 -9.98549 -9.94091 -9.92400 -9.91081 -9.90455 -9.89888 -9.89496 -9.89369 -9.89369 -1.01769 -0.95330 -0.93721 -0.80768 -0.75107 -0.72178 -0.68373 -0.65967 -0.61132 -0.60223 -0.56370 -0.53571 -0.50704 -0.47788 -0.45623 -0.45199 -0.43522 -0.42186 -0.41238 -0.40917 -0.39943 -0.38917 -0.37584 -0.36760 -0.36253 -0.35422 -0.34836 -0.33851 -0.33463 -0.32363 -0.32009 -0.31696 -0.31030 -0.30030 -0.29201 -0.28992 -0.28106 -0.27701 -0.23420 -0.20992 -0.17907 -0.06598 -0.05424 0.03353 0.05998 0.07996 0.08437 0.09777 0.09909 0.10478 0.11876 0.11950 0.12544 0.12933 0.13538 0.14464 0.14817 0.15603 0.16415 0.16815 0.16964 0.17466 0.17764 0.18198 0.18829 0.19113 0.19684 0.21240 0.21763 0.22301 0.22683 0.23908 0.24652 0.25268 0.25398 0.28033 0.28550 0.29112 0.29987 0.31161 0.31817 0.32516 0.33330 0.34886 0.35997 0.37215 0.38362 0.39332 0.39656 0.40686 0.41142 0.42122 0.43529 0.44225 0.45964 0.46820 0.48156 0.48607 0.49205 0.50469 0.51141 0.53153 0.53727 0.56824 0.59122 0.60339 0.62783 0.64251 0.67493 0.68999 0.73390 0.74856 0.78180 0.79878 0.81354 0.82002 0.82687 0.84819 0.87330 0.88102 0.90913 0.92885 0.94167 0.96566 0.97047 0.98174 0.99764 1.00877 1.01964 1.05311 1.05983 1.06145 1.08264 1.09734 1.11195 1.12219 1.14902 1.15843 1.17216 1.19807 1.24924 1.26639 1.27770 1.31123 1.38605 1.40924 1.49110 1.63827 1.67563 1.71237 22.38891 22.43628 22.53320 22.57593 22.59950 22.62497 22.63194 22.65419 22.67261 22.68397 31.47654 41.45699 41.53557 41.53940 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 O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.209761 -0.419066 -0.236688 -0.545690 -0.376267 -0.425631 -0.374040 -0.130029 -0.521440 0.181401 -0.718109 -0.213964 0.164074 -0.681339 0.206484 0.193043 0.204842 0.225515 0.226833 0.224681 0.253021 0.235520 0.231722 0.235690 0.219670 0.224203 0.224039 0.224094 0.207338 0.250901 0.280420 0.267161 0.371373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.209761 -0.047692 -0.236688 0.001890 0.023259 0.004726 0.077474 0.122992 -0.054198 0.181401 -0.038547 0.010075 0.164074 0.000993 0.00000 5.17970568e-02 4.15379795e-02 4.42296707e-01 1.43643103e+02 4.25444066e+00 1.17856993e+02 -3.95458294e+00 3.19102254e+00 1.07436855e+02 -23.0758 -9.4640 -7.5262 -0.0009 -0.0008 -0.0007 1.6564 18.3959 29.0645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.8375 17.1105 28.9372 37.2104 63.8335 72.7248 88.4589 138.9861 159.8345 199.2929 212.7955 216.6727 225.0553 239.9380 257.5021 272.8626 282.0079 318.4535 352.9902 428.4471 454.7027 509.1430 570.7763 583.8778 627.4599 650.3948 712.6783 728.3779 735.6921 754.5051 793.9999 824.9403 862.1660 894.7553 905.2958 966.9349 983.4036 1002.5356 1019.7936 1040.3295 1050.8855 1069.3882 1075.5405 1092.0734 1107.3744 1118.2491 1141.8544 1150.0431 1211.1324 1239.5667 1242.1597 1253.1092 1267.3739 1272.2049 1286.9380 1306.3215 1331.0542 1339.5250 1359.1099 1363.4712 1368.7300 1378.2806 1389.4980 1427.5497 1454.8374 1463.5331 1466.5714 1472.8059 1475.6965 1480.1560 1482.3333 1624.8470 1652.9604 1662.3347 2943.5374 2961.9022 2977.9480 2986.8009 2987.3707 2996.0541 2998.0207 3001.5922 3010.3236 3034.3329 3053.8334 3061.0018 3083.1379 3085.8251 3095.5161 3104.6716 3422.1672 3494.2522 3542.1982 4.5565 4.0923 8.1735 4.5537 4.1855 3.4556 1.9467 3.2809 2.9621 1.2439 1.6641 1.4768 1.1619 3.1293 2.7520 2.2326 2.7180 3.5934 2.9411 2.9710 3.3654 2.6658 2.1765 3.6414 1.2556 2.6759 1.5987 3.6831 1.8093 1.7056 3.1519 1.7199 1.8995 2.1084 1.9334 1.4437 1.7037 2.7946 2.2456 1.9565 1.7443 2.1680 2.2551 1.5775 2.2338 2.4982 1.8884 1.6383 1.4537 1.6455 1.6640 1.3168 1.3229 1.4069 1.2304 1.1350 1.5350 1.3813 1.2926 1.5864 1.6230 1.2203 1.2362 1.0876 1.0864 1.0477 1.0733 1.0473 1.0546 1.0929 1.0585 8.3619 1.0893 7.8133 1.0638 1.0597 1.0623 1.0351 1.0351 1.0639 1.0808 1.0917 1.0980 1.0953 1.0930 1.1033 1.0998 1.1002 1.1000 1.1003 1.0453 1.0636 1.0952 0.0003 0.0007 0.0040 0.0037 0.0100 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