Gaussian 09 GINC-KIMIK2070 CBGUSER 000178032 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 178.12649999999996 0 1 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21419.inp" -scrdir="/scratch/" chk=000178032.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178032 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 3 14 9 10 11 12 13 6 7 8 15 9 12 16 10 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 1.4015 1.4193 1.4818 1.4787 1.4803 1.2915 1.1604 1.5409 1.5396 1.5383 1.0953 1.5396 1.4991 1.099 1.5368 1.0951 1.0969 1.5387 1.0966 1.0964 1.0981 1.0963 1.0972 1.0972 1.0971 1.0973 1.437 1.0944 1.0932 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 9 10 1 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 17 5 5 5 11 11 19 2 2 2 6 6 21 2 2 2 7 7 23 2 2 2 8 8 25 3 3 6 1 1 1 27 27 28 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 14 10 11 11 12 7 8 15 8 15 15 9 12 16 12 16 16 10 17 18 17 18 18 11 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 6 13 13 27 28 29 28 29 29 108.1292 108.3883 109.1731 108.7731 110.2299 109.495 106.7249 112.0113 106.8573 110.5978 110.9524 109.3499 111.019 108.6572 111.7833 108.6416 107.294 109.5426 110.9288 109.7679 110.3198 109.5649 106.6718 109.1442 110.0929 110.3375 110.0646 109.9506 107.2354 111.4707 108.6325 109.265 109.0448 113.3655 104.7599 111.7325 109.7657 109.7436 109.8656 110.0492 105.4968 111.9826 109.7037 109.6404 109.8023 109.9974 105.5112 128.0899 111.6953 120.2148 110.345 108.4783 110.3429 108.739 110.1461 108.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 4 4 13 13 12 12 1 1 -1 -2 180.1804 estimate D2E/DX2|estimate D2E/DX2 180.0269 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 14 3 3 3 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 27 28 29 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 6 13 9 12 16 9 12 16 9 12 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 3 13 3 13 3 13 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 179.9962 -60.9418 -179.9654 61.0127 -64.4959 175.3286 61.5845 53.8403 -66.3352 179.9206 57.6082 -64.5294 179.9639 -60.9816 176.8808 61.374 -62.0138 175.8034 60.3731 56.0812 -66.1016 178.4681 -179.9107 0.0028 51.8527 -71.9467 170.2868 -63.4622 172.7385 54.972 174.9223 51.123 -66.6435 -58.4403 63.5829 -178.7825 56.7899 178.8131 -63.5523 177.6568 -60.32 57.3146 55.6522 176.562 -65.2696 -61.4232 59.4866 177.655 177.936 -61.1542 57.0142 8.3098 128.2421 -115.4793 131.6578 -108.4098 7.8687 -110.1341 9.7983 126.0768 91.5634 -88.3437 -30.8352 149.2578 -149.8445 30.2484 3.2778 125.3581 -118.9027 -119.1093 2.971 118.7102 123.7436 -114.1761 1.5631 5.2143 127.3408 -116.9689 -115.7127 6.4137 122.104 126.372 -111.5016 4.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6170 LenP2D= 21254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00330 0.00632 0.00649 0.01392 0.01424 0.02211 0.02243 0.02287 0.02600 0.03413 0.03608 0.03993 0.04180 0.04425 0.04515 0.04634 0.04815 0.05040 0.05144 0.05478 0.05626 0.05673 0.05812 0.06772 0.06979 0.07533 0.07577 0.07725 0.08007 0.08207 0.08597 0.08669 0.09122 0.09309 0.09443 0.09625 0.10332 0.10855 0.11418 0.13106 0.14253 0.14753 0.16012 0.16477 0.17547 0.18499 0.21535 0.22856 0.25150 0.25372 0.25545 0.26898 0.27127 0.27550 0.28012 0.28834 0.32685 0.32774 0.33000 0.33568 0.33774 0.33920 0.33986 0.33994 0.34000 0.34022 0.34050 0.34077 0.34122 0.34202 0.34239 0.34289 0.34310 0.34440 0.35840 0.40021 0.43143 0.50635 0.74578 1.25016 RFO step: Lambda=-6.09528532D-08. 1 2 0.00040894 0.00000026 0.00000014 0.00000002 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 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 D82 D83 D84 2.72959 2.78958 2.81150 2.82589 2.82418 2.50457 2.26172 2.97380 2.93300 2.93600 2.08864 2.98735 2.87811 2.09466 2.97278 2.08826 2.09007 2.97381 2.09066 2.09134 2.08745 2.08263 2.08647 2.08813 2.08782 2.08872 2.72931 2.08567 2.08064 2.08556 1.89609 1.91100 1.91679 1.91174 1.94862 1.92003 1.87962 1.91322 1.90675 1.92457 1.91913 1.87004 1.94680 1.86326 2.00050 1.91826 1.86070 1.88773 1.92598 1.90345 1.93833 1.93907 1.86935 1.88618 1.90366 1.92331 1.93809 1.94182 1.87078 1.94833 1.89052 1.88933 1.91794 1.92739 1.88886 1.94061 1.88193 1.87900 1.93871 1.94160 1.87922 1.94189 1.88387 1.88084 1.93974 1.94003 1.87463 2.09096 2.15177 2.04007 1.92939 1.82147 1.92941 1.92989 1.92241 1.92929 3.19496 3.14402 -3.11069 -1.05647 -3.13177 1.07681 -1.11083 3.05844 1.01408 0.98894 -1.12498 3.11386 1.02232 -1.10692 -3.12998 -1.08053 3.07342 1.05035 -1.07987 3.07072 1.05108 1.01945 -1.11314 -3.13278 -3.10380 0.00691 0.97060 -1.23190 3.02508 -1.10593 2.97476 0.94855 3.08968 0.88718 -1.13903 -1.05726 1.06622 3.11509 1.00257 3.12606 -1.10826 3.11364 -1.04606 1.00280 1.02494 3.13379 -1.10022 -1.06005 1.04879 3.09797 3.10876 -1.06558 0.98360 0.09718 2.19508 -2.00560 2.26731 -1.91798 0.16452 -1.92102 0.17688 2.25939 1.76605 -1.34661 -0.36282 2.80771 -2.48937 0.68116 0.05483 2.15074 -2.03931 -2.06102 0.03488 2.12802 2.14339 -2.04389 0.04925 0.04628 2.14621 -2.05000 -2.04098 0.05895 2.14593 2.15998 -2.02328 0.06370 -0.00011 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00012 -0.00009 0.00004 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00008 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 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2.97278 2.08825 2.09005 2.97382 2.09065 2.09132 2.08741 2.08260 2.08645 2.08810 2.08779 2.08870 2.72915 2.08568 2.08061 2.08556 1.89624 1.91095 1.91676 1.91172 1.94873 1.92000 1.87963 1.91326 1.90672 1.92457 1.91914 1.87009 1.94674 1.86332 2.00041 1.91829 1.86073 1.88775 1.92597 1.90340 1.93832 1.93907 1.86939 1.88621 1.90366 1.92330 1.93808 1.94181 1.87079 1.94833 1.89054 1.88928 1.91794 1.92733 1.88896 1.94064 1.88190 1.87900 1.93869 1.94158 1.87925 1.94192 1.88382 1.88085 1.93971 1.94001 1.87468 2.09090 2.15200 2.03992 1.92943 1.82156 1.92943 1.92986 1.92231 1.92928 3.19499 3.14400 -3.11217 -1.05693 -3.13227 1.07625 -1.11076 3.05850 1.01405 0.98894 -1.12499 3.11374 1.02234 -1.10687 -3.12996 -1.08044 3.07354 1.05045 -1.07982 3.07081 1.05114 1.01941 -1.11314 -3.13282 -3.10410 0.00749 0.97063 -1.23174 3.02520 -1.10585 2.97497 0.94872 3.08972 0.88735 -1.13889 -1.05720 1.06628 3.11516 1.00261 3.12609 -1.10821 3.11366 -1.04604 1.00284 1.02491 3.13375 -1.10025 -1.06004 1.04881 3.09799 3.10879 -1.06555 0.98364 0.09712 2.19504 -2.00555 2.26714 -1.91812 0.16447 -1.92120 0.17673 2.25932 1.76696 -1.34652 -0.36185 2.80785 -2.48841 0.68130 0.05476 2.15064 -2.03939 -2.06110 0.03479 2.12794 2.14327 -2.04404 0.04912 0.04626 2.14613 -2.05004 -2.04101 0.05886 2.14588 2.15996 -2.02336 0.06365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000014 0.002010 0.000409 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.390625e-08 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 1 1 2 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 3 14 9 10 11 12 13 6 7 8 15 9 12 16 10 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 1.4444 1.4762 1.4878 1.4954 1.4945 1.3254 1.1969 1.5737 1.5521 1.5537 1.1053 1.5808 1.523 1.1084 1.5731 1.1051 1.106 1.5737 1.1063 1.1067 1.1046 1.1021 1.1041 1.105 1.1048 1.1053 1.4443 1.1037 1.101 1.1036 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 9 9 10 1 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 17 5 5 5 11 11 19 2 2 2 6 6 21 2 2 2 7 7 23 2 2 2 8 8 25 3 3 6 1 1 1 27 27 28 1 2 2 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 14 10 11 11 12 7 8 15 8 15 15 9 12 16 12 16 16 10 17 18 17 18 18 11 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 6 13 13 27 28 29 28 29 29 108.6382 109.4923 109.8237 109.5345 111.6476 110.0094 107.6945 109.6192 109.2485 110.2696 109.9579 107.1454 111.5432 106.7567 114.6205 109.9083 106.6105 108.159 110.3507 109.0596 111.058 111.1006 107.1058 108.0704 109.0717 110.1975 111.0445 111.2582 107.1879 111.6309 108.3188 108.2509 109.8896 110.4314 108.2238 111.1886 107.8265 107.6589 111.0801 111.2453 107.6712 111.2623 107.938 107.7642 111.1388 111.1555 107.4082 119.8034 123.2873 116.8872 110.5462 104.3626 110.5469 110.5743 110.1461 110.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 4 13 12 1 -1 183.0579 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 3 3 3 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 1 1 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 5 12 12 12 16 16 16 5 5 9 9 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 14 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 27 28 29 6 21 22 6 21 22 7 23 24 7 23 24 8 25 26 8 25 26 6 13 9 12 16 9 12 16 9 12 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 3 13 3 13 3 13 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 -178.2296 -60.5311 -179.4371 61.6965 -63.6459 175.2355 58.1027 56.6622 -64.4565 178.4108 58.5744 -63.4219 -179.3348 -61.91 176.0937 60.1807 -61.872 175.9391 60.2225 58.4105 -63.7784 -179.495 -177.8349 0.3961 55.611 -70.5828 173.3242 -63.3651 170.441 54.348 177.0254 50.8316 -65.2614 -60.5767 61.0901 178.4813 57.4432 179.11 -63.4988 178.3983 -59.9349 57.4563 58.7247 179.5528 -63.038 -60.7367 60.0915 177.5007 178.1187 -61.0531 56.356 5.5679 125.7687 -114.9126 129.9071 -109.8921 9.4266 -110.0663 10.1346 129.4533 101.1871 -77.1549 -20.788 160.87 -142.6306 39.0274 3.1418 123.2283 -116.8436 -118.0879 1.9987 121.9267 122.8071 -117.1064 2.8217 2.6517 122.9685 -117.4562 -116.9393 3.3776 122.9529 123.7577 -115.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12649999999996 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.414705 0.000000 1.401549 4.017629 0.000000 2.951203 6.063042 3.302057 0.000000 4.466184 2.601721 3.360962 4.265071 0.000000 3.676940 2.497240 2.510798 3.592117 1.540912 0.000000 4.537613 2.496209 3.376336 5.190244 1.539628 2.515620 0.000000 5.911806 2.502812 4.732049 5.444058 1.538348 2.470880 2.471970 0.000000 4.312850 1.481808 2.966854 4.898614 2.513341 1.539597 2.861907 2.930362 0.000000 5.153118 1.478692 3.817940 6.167459 2.512983 2.932506 1.536781 2.859769 2.400978 0.000000 6.306932 1.480303 4.970743 6.315077 2.507308 2.837649 2.903839 1.538686 2.414097 2.405557 0.000000 2.210038 3.654003 1.291537 2.597407 2.505739 1.499086 3.086489 3.817824 2.516067 3.722598 4.272671 0.000000 2.307486 4.964086 2.259485 1.160394 3.347843 2.545675 4.182668 4.610156 3.800246 5.056759 5.344567 1.437017 0.000000 1.419344 6.090121 2.284043 4.313973 5.511425 4.789242 5.243842 6.952668 5.113817 5.662828 7.179844 3.435198 3.726487 0.000000 4.483942 3.696945 3.653166 3.810076 1.095304 2.199821 2.180983 2.184321 3.484125 3.473434 3.472519 2.720519 3.110714 5.625062 0.000000 4.262208 3.145722 3.294969 3.445239 2.160058 1.099046 3.458372 2.635698 2.158705 3.863957 3.103317 2.105878 2.624715 5.496583 2.565328 0.000000 3.749165 3.223072 2.746572 4.832879 2.185029 2.795083 1.095137 3.445981 3.244824 2.174829 3.890546 2.792935 3.838976 4.324258 2.534458 3.824294 0.000000 5.414354 3.246931 4.364115 5.906904 2.171613 3.471807 1.096872 2.726423 3.869733 2.166515 3.331660 4.060120 5.000410 6.078300 2.498995 4.296480 1.758319 0.000000 6.631772 3.204416 5.493562 6.168760 2.174439 3.440231 2.695874 1.096618 3.897076 3.204809 2.174377 4.656528 5.393130 7.620856 2.532109 3.670567 3.716318 2.487832 0.000000 6.264045 3.272593 5.185992 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0.00766 -0.00071 0.00426 -0.00179 0.01211 0.00394 0.00240 0.00069 0.01713 0.00913 -0.00110 0.03216 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 1.13247 0.85916 0.96268 0.91500 0.93167 1.13250 1.32839 0.18611 0.30621 0.46925 1.15947 0.83068 0.84478 0.73307 0.95798 1.02213 1.01579 0.09720 0.15999 0.15491 1.16007 0.82981 0.92113 0.80413 0.78677 1.15609 0.86642 -0.03201 0.21294 0.26462 1.16038 0.82963 0.94965 0.74272 0.94552 0.98355 0.80468 0.18494 0.17103 0.20387 1.17431 0.81408 0.72391 0.56670 0.86750 0.89187 0.86506 0.07201 0.10092 0.08760 1.17425 0.81399 0.72585 0.60208 0.83854 0.92641 0.89359 -0.00657 0.10101 0.05533 1.17423 0.81419 0.72125 0.62150 0.92448 0.86539 0.89613 0.23189 0.07815 0.17494 1.17425 0.81417 0.72300 0.61950 0.87213 0.90125 0.90664 0.11559 0.18622 0.19303 1.17427 0.81411 0.72965 0.63174 0.83895 0.91516 0.90292 0.15005 0.20371 0.18066 1.17428 0.81418 0.73194 0.59812 0.93741 0.89981 0.81529 0.22779 0.15666 0.11194 1.17428 0.81418 0.73177 0.59821 0.89149 0.83455 0.92528 0.14339 0.12951 0.21368 1.17430 0.81386 0.77056 0.35826 0.93785 0.84949 0.82628 -0.02262 0.03277 0.20380 1.17455 0.81349 0.78742 0.30845 0.86989 0.88261 0.80864 0.16963 0.21070 0.20847 1.17429 0.81429 0.75610 0.64036 0.93652 0.74895 0.98271 0.18761 0.07138 0.19511 0.52125 0.22012 0.51844 0.22373 0.51985 0.22912 0.51899 0.26170 0.51924 0.25362 0.52011 0.25007 0.52069 0.24483 0.51732 0.21109 0.52051 0.23424 0.52159 0.24326 0.52086 0.24785 0.52133 0.24085 0.51640 0.25607 0.51422 0.24975 0.51626 0.25414 -1.8118 -2.0489 0.7697 2.8413 -85.8132 -87.2999 -81.7942 -18.8059 -3.5401 -4.0323 -0.8441 -2.3308 3.1749 -18.8059 -3.5401 -4.0323 17.3872 -15.1100 -4.9158 0.4344 -41.2697 12.5629 7.1177 6.8006 1.4562 6.4433 -2554.5551 -885.9364 -390.7517 -185.4328 -26.6926 -56.8931 -6.0151 -2.6549 1.8093 -614.2362 -510.8216 -205.5800 -33.4691 -7.5398 0.4872 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 0 178.12649999999996 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393185 0.000000 1.444439 3.960549 0.000000 3.460917 6.076364 3.564913 0.000000 4.579877 2.599771 3.425476 4.094608 0.000000 3.732882 2.538996 2.466324 3.571148 1.573669 0.000000 4.561594 2.532088 3.448739 5.017232 1.552076 2.560637 0.000000 6.030495 2.532921 4.777680 5.269685 1.553664 2.525183 2.532336 0.000000 4.324371 1.487780 2.892265 5.022165 2.538154 1.580836 2.920460 2.962727 0.000000 5.112405 1.495394 3.816044 6.118517 2.530920 2.984933 1.573128 2.924344 2.436073 0.000000 6.373224 1.494491 4.970063 6.282025 2.531226 2.916832 2.960118 1.573674 2.440303 2.442184 0.000000 2.292468 3.731639 1.325359 2.640207 2.560517 1.523031 3.139593 3.888447 2.612424 3.799252 4.376086 0.000000 2.654348 4.992062 2.437974 1.196851 3.247812 2.528865 4.072435 4.533219 3.906230 5.037498 5.364180 1.444290 0.000000 1.476180 6.001598 2.372427 4.917946 5.666119 4.838745 5.336024 7.078878 5.047152 5.606497 7.192197 3.564171 4.124965 0.000000 4.647840 3.705020 3.759304 3.501179 1.105263 2.205913 2.195254 2.192657 3.509819 3.505656 3.503722 2.738233 2.916426 5.875432 0.000000 4.371867 3.204935 3.261248 3.424709 2.170460 1.108446 3.493648 2.661104 2.218344 3.924856 3.189485 2.124492 2.622413 5.583687 2.532365 0.000000 3.736508 3.265747 2.842957 4.649137 2.196140 2.811325 1.105062 3.501372 3.303367 2.223770 3.951523 2.810570 3.698311 4.438849 2.539919 3.831710 0.000000 5.454827 3.298023 4.464218 5.643225 2.180217 3.518624 1.106017 2.785439 3.934907 2.225031 3.393067 4.106162 4.840940 6.215053 2.504798 4.324867 1.778604 0.000000 6.751200 3.259398 5.566400 5.902664 2.182000 3.493523 2.757175 1.106332 3.946983 3.291434 2.225036 4.718410 5.261483 7.778252 2.525125 3.687503 3.775523 2.550272 0.000000 6.397668 3.306765 5.207681 5.101257 2.196797 2.782462 3.500962 1.106688 3.412701 3.945124 2.228024 4.134612 4.531208 7.565401 2.512462 2.451573 4.358152 3.781422 1.781107 0.000000 4.997099 2.113476 3.638418 5.432614 3.320436 2.215271 3.946896 3.397665 1.104629 3.388296 2.699786 3.269364 4.404015 5.720614 4.228515 2.341314 4.388386 4.906438 4.453380 3.564534 0.000000 3.758931 2.110705 2.377228 5.227612 3.246299 2.220356 3.246299 3.941391 1.102080 2.638419 3.389452 2.631104 4.047626 4.219911 4.147810 3.001720 3.315757 4.321741 4.851222 4.468275 1.787795 0.000000 4.709997 2.113335 3.504387 6.351552 3.305054 3.409719 2.223339 3.944464 2.679718 1.104113 3.389110 3.871673 5.210420 4.933610 4.216686 4.442634 2.367584 2.950297 4.373854 4.910323 3.650705 2.404767 0.000000 6.160031 2.111803 4.901512 7.086939 3.262730 3.973009 2.226099 3.275391 3.382905 1.104990 2.654785 4.870252 6.050869 6.585564 4.171138 4.825068 2.977793 2.372252 3.335511 4.351208 4.204880 3.640128 1.783469 0.000000 7.244356 2.114527 5.848266 7.255663 3.304894 3.943101 3.383161 2.225107 3.386903 2.689461 1.104828 5.347142 6.347841 7.973711 4.215581 4.273837 4.440769 3.531655 2.370164 2.947512 3.668941 4.206551 3.660502 2.424548 0.000000 6.824669 2.112622 5.416277 6.563876 3.266921 3.258712 3.952650 2.225678 2.657390 3.390865 1.105304 4.760637 5.690898 7.668001 4.170731 3.217383 4.873977 4.460565 2.983762 2.374740 2.440769 3.663649 4.206386 3.652532 1.781302 0.000000 2.130927 5.777976 2.637430 5.483019 5.572585 4.983749 4.947002 6.974927 5.070975 5.148994 7.028239 3.879871 4.614246 1.103692 5.844375 5.879214 3.994920 5.738379 7.569279 7.604597 5.879910 4.212550 4.374362 6.028406 7.689485 7.625784 0.000000 2.048832 7.057981 3.289189 5.164826 6.511179 5.722586 6.220261 7.974977 6.075449 6.623782 8.199702 4.331967 4.589451 1.101029 6.581674 6.392360 5.260019 7.033048 8.644163 8.414191 6.724210 5.289791 5.972223 7.590624 8.995237 8.677111 1.812317 0.000000 2.130892 5.972458 2.646949 5.439844 6.031940 4.995933 5.775069 7.323208 4.934146 5.787615 7.238069 3.868916 4.582695 1.103633 6.384278 5.677718 5.009299 6.742903 8.118243 7.772855 5.448823 4.000566 5.053805 6.777851 8.040239 7.591219 1.809746 1.811897 0.000000 1.1461952 0.4698540 0.3892161 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6160 LenP2D= 21143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.364696269640 -628.370377235523 -0.005680965883 -628.410544143250 -0.040166907727 -627.743222908120 0.667321235130 -628.554496120133 -0.811273212014 -628.551447112341 0.003049007792 -628.570612388106 -0.019165275765 -628.582068865279 -0.011456477173 -628.582134157493 -0.000065292214 -628.582166974526 -0.000032817034 -628.582169003855 -0.000002029328 -628.582093845037 0.000075158817 -628.582093974048 -0.000000129011 -628.582094243585 -0.000000269537 -628.582094396450 -0.000000152864 -628.582094440097 -0.000000043648 -628.582094445376 -0.000000005279 -628.582094445504 -0.000000000127 -628.582094445566 -0.000000000063 -628.582094445590 -0.000000000023 -628.582094446 20 6.264886669776e+02 -3.319650974962e+03 1.137007321690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.12808163e-01 -8.06099106e-01 3.02806283e-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 8 7 7 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 0.015081689 0.014909300 0.003638907 -0.001881854 -0.005993287 -0.006276120 -0.024533154 -0.045420915 -0.005347116 0.050228710 0.059961195 0.008547945 -0.012308123 -0.005254971 0.004540168 0.018450230 -0.002401421 -0.000533558 0.008009867 0.003051965 0.011925539 0.000643428 0.012323214 0.005785555 -0.011868279 -0.007111690 -0.014095191 -0.003721623 -0.012427779 0.000982972 -0.010520054 -0.000935686 -0.006443882 0.010624509 0.038240858 -0.000521666 -0.054750381 -0.026780805 -0.008338178 0.012935711 -0.025624954 0.001999056 0.003619412 0.003945256 0.001462227 0.001794629 0.005902384 0.000709919 0.006448126 -0.000927713 0.002072207 -0.001196095 0.003452413 0.005801326 -0.001085854 0.001702009 0.006338341 0.000871146 0.007276007 -0.000655445 -0.004044130 0.002204349 -0.004243222 0.003093232 -0.004232957 0.005582753 0.002552554 -0.003395201 -0.005573755 -0.007272185 0.000046395 -0.001636210 -0.003642123 -0.005962260 0.001254648 0.001396656 -0.000823724 -0.007142436 -0.002599715 -0.005731064 0.004029464 0.004881947 0.005696750 0.000838317 -0.001208276 -0.005687667 -0.004702565 0.059961195 0.014388453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.605089629383 -628.605116071345 -0.000026441963 -628.605115436393 0.000000634953 -628.605116308224 -0.000000871831 -628.605116382668 -0.000000074444 -628.605116387671 -0.000000005003 -628.605116388654 -0.000000000983 -628.605116388743 -0.000000000089 -628.605116388809 -0.000000000066 -628.605116388786 0.000000000022 -628.605116389 10 6.254745190232e+02 -3.287615426903e+03 1.121717729024e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825528 -14.075349 -14.028852 -13.990679 -9.982691 -9.959129 -9.954377 -9.928943 -9.920868 -9.919513 -9.917537 -9.917217 -9.899127 -9.895176 -1.007442 -0.857794 -0.848707 -0.823437 -0.732886 -0.694912 -0.679511 -0.643441 -0.613976 -0.565064 -0.562077 -0.555057 -0.499906 -0.462655 -0.452318 -0.446750 -0.441016 -0.421545 -0.409922 -0.380401 -0.372251 -0.364077 -0.361887 -0.355671 -0.344765 -0.340866 -0.334617 -0.332080 -0.314955 -0.313213 -0.307674 -0.304122 -0.292185 -0.274185 -0.271593 -0.252234 -0.226908 -0.166375 -0.102891 -0.026274 0.006626 0.038460 0.057409 0.068519 0.082935 0.088761 0.103464 0.104835 0.111653 0.112554 0.119092 0.130171 0.137409 0.138969 0.145896 0.161425 0.167689 0.168569 0.174307 0.180341 0.191396 0.194334 0.207491 0.213995 0.223853 0.231335 0.236243 0.241408 0.263161 0.267902 0.273184 0.279482 0.285418 0.289312 0.300444 0.301773 0.314174 0.322019 0.323222 0.339528 0.352743 0.358171 0.370032 0.373907 0.388976 0.395554 0.407723 0.418572 0.421233 0.444185 0.454079 0.458934 0.475715 0.491308 0.495652 0.510972 0.531022 0.543154 0.560413 0.585577 0.611798 0.613023 0.636620 0.653544 0.663080 0.726579 0.761784 0.775429 0.789527 0.809157 0.826139 0.841369 0.850524 0.872347 0.902151 0.939900 0.964613 0.978248 0.989086 1.017380 1.032140 1.044448 1.057470 1.059620 1.073166 1.077474 1.102443 1.104269 1.127100 1.158868 1.185111 1.198077 1.206464 1.249613 1.273782 1.322025 1.361699 1.448489 1.460270 1.496015 1.670415 1.745451 22.381635 22.497932 22.509383 22.599695 22.607678 22.620553 22.643841 22.666928 22.672183 22.689582 31.470487 31.487482 31.569038 41.471467 29.117542 22.046546 22.047930 22.048386 15.953741 15.947847 15.958052 15.957296 15.957228 15.958284 15.958765 15.958312 15.957573 15.957475 2.454747 1.703645 2.079067 2.163645 1.572637 1.497238 1.411747 1.651129 1.717290 1.417800 1.536366 1.474990 1.736046 1.242128 1.257346 0.998180 1.087328 1.243167 1.540131 1.291622 1.324722 1.220924 1.330516 1.276623 1.391394 1.209897 1.280600 1.308396 1.963691 1.446102 1.492908 1.488864 1.277392 1.391886 1.385230 2.157133 2.075316 1.814439 1.941933 1.894093 2.753450 1.814223 1.528620 1.773452 1.477560 1.337461 1.224642 1.220948 1.206503 1.164615 1.307918 1.214620 1.404416 1.368760 1.247429 1.654810 1.328205 1.110947 1.432083 1.628812 1.464284 1.361345 1.366528 1.387041 1.522847 1.348311 1.355105 1.676294 1.296273 1.751211 1.442960 1.327505 1.651486 1.357678 1.318687 2.001116 1.294859 1.602834 1.827082 1.791279 1.924545 2.097572 1.879604 1.876172 2.495365 1.787012 1.711244 2.281781 1.998818 2.680154 2.323029 2.057212 1.749272 2.266683 1.883440 2.033292 1.912209 1.802779 1.970318 2.038087 2.045209 2.091829 1.979439 1.954662 2.126832 2.191300 2.567141 2.275203 2.570294 2.567204 2.762747 2.844102 2.986495 2.635668 2.942081 3.049028 2.967785 2.943773 3.097079 2.956973 2.893325 2.636778 2.687562 2.772876 2.797748 3.005640 2.926938 2.667293 2.802821 2.728214 2.706515 2.730946 2.754839 2.892706 2.924671 3.384852 3.607961 4.023366 3.023039 2.975577 5.135783 4.263718 57.421474 57.393497 57.411540 57.409527 57.393396 57.412521 57.387816 57.388873 57.383767 57.388002 80.062357 80.061444 80.070108 105.845924 6.254745190232D+02 PT2036.900S 2017-09-14T07:21:05.000+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 O N N 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 -0.223432 0.023992 0.030019 0.024028 -0.163961 -0.124471 -0.502167 -0.505787 -0.541215 -0.467429 -0.456344 0.055440 -0.233845 -0.507333 0.258634 0.257824 0.251030 0.219312 0.227143 0.229821 0.234480 0.271589 0.245250 0.235151 0.231298 0.237817 0.227530 0.236028 0.229598 0.00000 -9.95913 -9.95438 -9.92894 -9.92087 -9.91951 -9.91754 -9.91722 -9.89913 -9.89518 -1.00744 -0.85779 -0.84871 -0.82344 -0.73289 -0.69491 -0.67951 -0.64344 -0.61398 -0.56506 -0.56208 -0.55506 -0.49991 -0.46265 -0.45232 -0.44675 -0.44102 -0.42154 -0.40992 -0.38040 -0.37225 -0.36408 -0.36189 -0.35567 -0.34477 -0.34087 -0.33462 -0.33208 -0.31495 -0.31321 -0.30767 -0.30412 -0.29219 -0.27419 -0.27159 -0.25223 -0.22691 -0.16638 -0.10289 -0.02627 0.00663 0.03846 0.05741 0.06852 0.08294 0.08876 0.10346 0.10483 0.11165 0.11255 0.11909 0.13017 0.13741 0.13897 0.14590 0.16142 0.16769 0.16857 0.17431 0.18034 0.19140 0.19433 0.20749 0.21399 0.22385 0.23133 0.23624 0.24141 0.26316 0.26790 0.27318 0.27948 0.28542 0.28931 0.30044 0.30177 0.31417 0.32202 0.32322 0.33953 0.35274 0.35817 0.37003 0.37391 0.38898 0.39555 0.40772 0.41857 0.42123 0.44419 0.45408 0.45893 0.47572 0.49131 0.49565 0.51097 0.53102 0.54315 0.56041 0.58558 0.61180 0.61302 0.63662 0.65354 0.66308 0.72658 0.76178 0.77543 0.78953 0.80916 0.82614 0.84137 0.85052 0.87235 0.90215 0.93990 0.96461 0.97825 0.98909 1.01738 1.03214 1.04445 1.05747 1.05962 1.07317 1.07747 1.10244 1.10427 1.12710 1.15887 1.18511 1.19808 1.20646 1.24961 1.27378 1.32203 1.36170 1.44849 1.46027 1.49601 1.67041 1.74545 22.38163 22.49793 22.50938 22.59970 22.60768 22.62055 22.64384 22.66693 22.67218 22.68958 31.47049 31.48748 31.56904 41.47147 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82553 -14.07535 -14.02885 -13.99068 -9.98269 -9.95913 -9.95438 -9.92894 -9.92087 -9.91951 -9.91754 -9.91722 -9.89913 -9.89518 -1.00744 -0.85779 -0.84871 -0.82344 -0.73289 -0.69491 -0.67951 -0.64344 -0.61398 -0.56506 -0.56208 -0.55506 -0.49991 -0.46265 -0.45232 -0.44675 -0.44102 -0.42154 -0.40992 -0.38040 -0.37225 -0.36408 -0.36189 -0.35567 -0.34477 -0.34087 -0.33462 -0.33208 -0.31495 -0.31321 -0.30767 -0.30412 -0.29219 -0.27419 -0.27159 -0.25223 -0.22691 -0.16638 -0.10289 -0.02627 0.00663 0.03846 0.05741 0.06852 0.08294 0.08876 0.10346 0.10483 0.11165 0.11255 0.11909 0.13017 0.13741 0.13897 0.14590 0.16142 0.16769 0.16857 0.17431 0.18034 0.19140 0.19433 0.20749 0.21399 0.22385 0.23133 0.23624 0.24141 0.26316 0.26790 0.27318 0.27948 0.28542 0.28931 0.30044 0.30177 0.31417 0.32202 0.32322 0.33953 0.35274 0.35817 0.37003 0.37391 0.38898 0.39555 0.40772 0.41857 0.42123 0.44419 0.45408 0.45893 0.47572 0.49131 0.49565 0.51097 0.53102 0.54315 0.56041 0.58558 0.61180 0.61302 0.63662 0.65354 0.66308 0.72658 0.76178 0.77543 0.78953 0.80916 0.82614 0.84137 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0.85593 0.88733 0.85364 0.07355 0.11023 0.08196 1.17434 0.81399 0.72291 0.63479 0.82176 0.91505 0.87962 -0.00595 0.11499 0.06398 1.17429 0.81422 0.72071 0.63782 0.91699 0.85495 0.88623 0.21309 0.07451 0.17200 1.17431 0.81420 0.72199 0.63994 0.86324 0.88886 0.89979 0.11413 0.17465 0.19035 1.17432 0.81412 0.72966 0.64238 0.83626 0.90254 0.89301 0.14754 0.19818 0.18032 1.17435 0.81419 0.73237 0.61285 0.93217 0.89022 0.79943 0.22695 0.15747 0.10657 1.17435 0.81419 0.73198 0.61387 0.87440 0.82432 0.92351 0.13399 0.13098 0.21751 1.17436 0.81395 0.76710 0.36953 0.92106 0.84320 0.81825 -0.01171 0.02383 0.20020 1.17460 0.81364 0.78774 0.32422 0.82714 0.89524 0.80256 0.18389 0.17880 0.20414 1.17439 0.81429 0.75612 0.66064 0.93324 0.71873 0.97499 0.18729 0.06724 0.19987 0.51792 0.23411 0.51442 0.24550 0.51530 0.25103 0.51462 0.27414 0.51449 0.26871 0.51503 0.26452 0.51721 0.25396 0.51395 0.21843 0.51733 0.24457 0.51785 0.25612 0.51741 0.25571 0.51762 0.25269 0.51169 0.25753 0.51081 0.25485 0.51170 0.25562 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 O N N 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 -0.244041 0.006662 -0.003884 -0.000428 -0.159155 -0.135497 -0.464802 -0.481457 -0.518330 -0.446583 -0.439105 0.080224 -0.191972 -0.486800 0.247972 0.240087 0.233667 0.211237 0.216801 0.220452 0.228826 0.267618 0.238104 0.226033 0.226878 0.229688 0.230782 0.234338 0.232682 0.00000 -5.84139864e-01 -9.67548428e-01 6.64003861e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4847 -2.4593 0.1688 2.8777 -84.0471 -87.8290 -82.5602 -18.9487 -5.0792 -5.0576 0.7650 -3.0169 2.2519 -18.9487 -5.0792 -5.0576 23.0987 -34.1041 -14.7129 4.7483 -42.6514 1.2156 4.5277 3.8851 -5.8846 2.7698 -2467.1436 -1036.9124 -405.2123 -154.7860 -52.0028 -80.6977 -52.5232 -13.7706 -27.3550 -609.9742 -501.1259 -234.4745 -46.8858 -27.2939 1.3321 0 -628.6051164 2.703E-9 2.437E-5 0.5687697,-2.2430096,1.6742399,-14.0879313,-3.7762823,-3.7601738 C01 [X(C10H15N3O1)] -0.5841399 -0.9675484 0.0664004 @ -0.000102572 -0.000037204 -0.000023272 0.000000357 -0.000004273 -0.000019839 0.000086681 0.000017027 -0.000010422 -0.000033407 -0.000056882 -0.000010356 0.000014270 0.000005309 0.000012232 -0.000042895 0.000022559 -0.000005354 0.000003375 0.000010229 -0.000001194 0.000007066 -0.000004940 0.000001186 -0.000006191 -0.000024228 -0.000021755 -0.000004874 -0.000007851 0.000007852 -0.000006818 0.000002265 -0.000008716 0.000100745 0.000024776 0.000077429 -0.000028215 0.000002222 -0.000028407 0.000004892 0.000035828 0.000013386 -0.000003945 -0.000001983 -0.000000169 0.000004709 -0.000003779 -0.000001268 -0.000008397 0.000003667 -0.000005491 0.000000772 0.000000152 -0.000011243 -0.000000671 0.000000065 -0.000009877 0.000002929 -0.000008747 0.000001479 0.000005385 0.000003088 0.000017690 -0.000004300 0.000008550 0.000012796 -0.000003516 0.000010908 0.000002037 0.000010527 0.000008053 -0.000005094 0.000016953 0.000001387 -0.000002559 0.000004237 -0.000000936 0.000010031 0.000002156 0.000000407 0.000000779 -0.000014354 -0.000004751 -0.000003549 -0.000004902 -0.000000918 0.000011666 178.12649999999996 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000178032 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22085.inp" -scrdir="/scratch/" chk=000178032-Freq.chk nprocshared=4 mem=3GB #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 000178032 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 16 14 14 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 15.9949146 14.0030740 14.0030740 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 0 2 2 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 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| 0.000395 0.000101 0.132378 0.031477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.958481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.8180590555 170 396 170 52 52 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 29 29 29 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 0 178.12649999999996 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.393186 0.000000 1.444440 3.960549 0.000000 3.460917 6.076365 3.564913 0.000000 4.579877 2.599771 3.425476 4.094609 0.000000 3.732882 2.538997 2.466324 3.571149 1.573669 0.000000 4.561594 2.532088 3.448739 5.017232 1.552076 2.560637 0.000000 6.030495 2.532920 4.777679 5.269686 1.553663 2.525183 2.532336 0.000000 4.324371 1.487781 2.892265 5.022165 2.538154 1.580836 2.920460 2.962727 0.000000 5.112405 1.495395 3.816044 6.118517 2.530920 2.984933 1.573127 2.924344 2.436073 0.000000 6.373225 1.494491 4.970063 6.282026 2.531226 2.916832 2.960117 1.573674 2.440303 2.442184 0.000000 2.292468 3.731640 1.325359 2.640208 2.560518 1.523032 3.139593 3.888447 2.612424 3.799252 4.376086 0.000000 2.654348 4.992061 2.437974 1.196852 3.247812 2.528864 4.072434 4.533219 3.906229 5.037497 5.364180 1.444289 0.000000 1.476180 6.001598 2.372428 4.917947 5.666119 4.838745 5.336024 7.078878 5.047152 5.606497 7.192197 3.564171 4.124965 0.000000 4.647840 3.705020 3.759304 3.501180 1.105263 2.205913 2.195254 2.192658 3.509819 3.505656 3.503722 2.738233 2.916426 5.875432 0.000000 4.371868 3.204935 3.261248 3.424709 2.170460 1.108446 3.493648 2.661104 2.218344 3.924856 3.189485 2.124492 2.622413 5.583687 2.532365 0.000000 3.736508 3.265747 2.842957 4.649138 2.196140 2.811325 1.105062 3.501372 3.303367 2.223770 3.951523 2.810570 3.698311 4.438849 2.539919 3.831710 0.000000 5.454826 3.298023 4.464218 5.643226 2.180217 3.518624 1.106018 2.785439 3.934907 2.225030 3.393067 4.106162 4.840940 6.215053 2.504798 4.324867 1.778604 0.000000 6.751200 3.259398 5.566400 5.902665 2.181999 3.493523 2.757175 1.106332 3.946983 3.291434 2.225037 4.718410 5.261483 7.778252 2.525125 3.687503 3.775522 2.550272 0.000000 6.397668 3.306765 5.207681 5.101258 2.196797 2.782462 3.500962 1.106689 3.412702 3.945125 2.228024 4.134613 4.531209 7.565401 2.512463 2.451573 4.358153 3.781423 1.781107 0.000000 4.997099 2.113477 3.638417 5.432614 3.320436 2.215271 3.946896 3.397665 1.104630 3.388296 2.699787 3.269363 4.404015 5.720614 4.228516 2.341314 4.388386 4.906438 4.453381 3.564534 0.000000 3.758932 2.110705 2.377228 5.227613 3.246299 2.220357 3.246298 3.941391 1.102079 2.638418 3.389452 2.631104 4.047625 4.219912 4.147810 3.001720 3.315757 4.321741 4.851221 4.468275 1.787795 0.000000 4.709997 2.113335 3.504387 6.351552 3.305054 3.409719 2.223339 3.944464 2.679717 1.104113 3.389111 3.871673 5.210420 4.933610 4.216686 4.442633 2.367584 2.950298 4.373855 4.910323 3.650705 2.404766 0.000000 6.160031 2.111803 4.901512 7.086939 3.262730 3.973009 2.226099 3.275390 3.382905 1.104990 2.654785 4.870252 6.050868 6.585564 4.171138 4.825068 2.977793 2.372252 3.335511 4.351208 4.204880 3.640128 1.783470 0.000000 7.244356 2.114526 5.848266 7.255663 3.304894 3.943101 3.383161 2.225108 3.386903 2.689462 1.104828 5.347142 6.347841 7.973711 4.215582 4.273837 4.440770 3.531656 2.370165 2.947512 3.668941 4.206551 3.660503 2.424548 0.000000 6.824669 2.112621 5.416277 6.563876 3.266920 3.258712 3.952649 2.225677 2.657390 3.390865 1.105304 4.760637 5.690897 7.668000 4.170731 3.217383 4.873976 4.460565 2.983763 2.374740 2.440769 3.663649 4.206386 3.652532 1.781301 0.000000 2.130927 5.777977 2.637430 5.483019 5.572586 4.983749 4.947002 6.974927 5.070975 5.148994 7.028239 3.879871 4.614246 1.103691 5.844375 5.879215 3.994921 5.738379 7.569279 7.604598 5.879910 4.212550 4.374362 6.028407 7.689485 7.625784 0.000000 2.048832 7.057981 3.289189 5.164826 6.511180 5.722586 6.220261 7.974976 6.075448 6.623782 8.199702 4.331967 4.589451 1.101029 6.581673 6.392360 5.260018 7.033048 8.644162 8.414191 6.724209 5.289791 5.972222 7.590624 8.995237 8.677111 1.812316 0.000000 2.130892 5.972459 2.646949 5.439844 6.031940 4.995934 5.775069 7.323208 4.934146 5.787615 7.238070 3.868916 4.582695 1.103633 6.384278 5.677719 5.009299 6.742903 8.118243 7.772856 5.448822 4.000566 5.053804 6.777851 8.040239 7.591218 1.809746 1.811897 0.000000 C10H15N3O 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 0 178.12649999999996 AuxInfo=1/0/N:14,7,8,10,11,13,9,5,6,12,4,3,2,1/E:(2,3)(4,5)/CRV:6.2,10.3,11.1,12.2/rA:29ONN2N1CCCCCCCC3C2CHHHHHHHHHHHHHHH/rB:;s1;;;s5;s5;s5;s2s6;s2s7;s2s8;s3s6;s4s12;s1;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1461953 0.4698540 0.3892161 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= 6555 NPrTT= 33235 LenC2= 6160 LenP2D= 21143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -628.405969648707 -628.398670427444 0.007299221263 -628.430492501439 -0.031822073995 -627.572097435305 0.858395066133 -628.566364723041 -0.994267287736 -628.556008366707 0.010356356334 -628.592775209891 -0.036766843184 -628.604803028670 -0.012027818779 -628.604927006399 -0.000123977729 -628.604991498710 -0.000064492310 -628.604996116589 -0.000004617880 -628.604996945835 -0.000000829246 -628.605084915561 -0.000087969727 -628.605085078238 -0.000000162677 -628.605085291533 -0.000000213295 -628.605085357900 -0.000000066367 -628.605085383562 -0.000000025662 -628.605085385695 -0.000000002133 -628.605085385961 -0.000000000266 -628.605085386003 -0.000000000043 -628.605085385976 0.000000000027 -628.605085386 21 6.254746751626e+02 -3.287615558630e+03 1.121717739025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.82D-15 1.11D-09 XBig12= 2.75D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 3.18D+02 4.19D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.77D+00 1.34D-01. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.20D-04 2.19D-03. 49 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 3.34D-08 2.31D-05. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 3.60D-12 1.32D-07. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 1.12D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.380 -4.981 136.404 3.043 0.221 96.711 243.395 -11.123 284.769 10.703 4.943 160.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1439.100S 2017-09-14T07:27:12.000+02:00 -18.82553 -14.07534 -14.02885 -13.99069 -9.98269 -9.95912 -9.95438 -9.92895 -9.92088 -9.91951 -9.91753 -9.91721 -9.89913 -9.89516 -1.00744 -0.85780 -0.84871 -0.82344 -0.73288 -0.69491 -0.67951 -0.64344 -0.61398 -0.56506 -0.56208 -0.55506 -0.49991 -0.46266 -0.45232 -0.44675 -0.44101 -0.42155 -0.40992 -0.38040 -0.37225 -0.36408 -0.36189 -0.35567 -0.34477 -0.34087 -0.33462 -0.33208 -0.31495 -0.31321 -0.30767 -0.30412 -0.29219 -0.27419 -0.27159 -0.25223 -0.22691 -0.16637 -0.10289 -0.02627 0.00663 0.03846 0.05742 0.06852 0.08293 0.08876 0.10346 0.10483 0.11165 0.11255 0.11909 0.13017 0.13741 0.13896 0.14591 0.16143 0.16770 0.16855 0.17432 0.18034 0.19140 0.19433 0.20749 0.21399 0.22385 0.23132 0.23627 0.24141 0.26314 0.26791 0.27319 0.27949 0.28541 0.28932 0.30043 0.30178 0.31418 0.32201 0.32321 0.33955 0.35275 0.35817 0.37005 0.37391 0.38898 0.39557 0.40771 0.41857 0.42124 0.44418 0.45407 0.45891 0.47569 0.49130 0.49565 0.51097 0.53102 0.54316 0.56042 0.58559 0.61180 0.61302 0.63664 0.65353 0.66308 0.72659 0.76179 0.77542 0.78954 0.80914 0.82614 0.84135 0.85052 0.87236 0.90215 0.93989 0.96461 0.97826 0.98909 1.01737 1.03213 1.04444 1.05748 1.05962 1.07317 1.07747 1.10244 1.10427 1.12710 1.15886 1.18510 1.19808 1.20646 1.24961 1.27378 1.32203 1.36168 1.44847 1.46027 1.49601 1.67042 1.74548 22.38163 22.49793 22.50938 22.59969 22.60768 22.62055 22.64384 22.66693 22.67218 22.68958 31.47049 31.48748 31.56903 41.47146 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 O N N 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 -0.244038 0.006624 -0.003846 -0.000474 -0.159228 -0.135544 -0.464732 -0.481303 -0.518445 -0.446507 -0.439036 0.080190 -0.191935 -0.486765 0.247992 0.240133 0.233627 0.211211 0.216749 0.220425 0.228867 0.267641 0.238090 0.226016 0.226855 0.229656 0.230773 0.234335 0.232670 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 N N N C C C C C C C C C C -0.244038 0.006624 -0.003846 -0.000474 0.088764 0.104588 -0.019894 -0.044130 -0.021937 0.017599 0.017475 0.080190 -0.191935 0.211013 0.00000 -4.95738152e-01 -1.00509360e+00 1.61391598e-01 1.54379656e+02 -4.98083018e+00 1.36403993e+02 3.04298319e+00 2.20858838e-01 9.67105580e+01 -5.4178 0.0006 0.0007 0.0009 1.3831 11.0305 24.1086 37.8136 80.1049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6626 36.3605 80.0980 97.3898 113.5771 130.5249 165.2899 227.5424 262.3937 285.6688 301.2896 325.4871 383.5533 404.8355 410.4940 448.0850 532.0273 571.1398 589.2145 620.0532 693.6231 749.3870 779.0279 798.2756 807.8343 815.7943 859.8880 874.2691 895.2289 941.2109 957.1079 985.5731 990.4148 1003.1433 1018.1612 1044.2278 1070.2904 1099.7547 1111.4298 1125.5452 1141.9069 1160.7565 1188.4402 1195.8452 1218.5747 1227.1911 1254.7561 1294.3209 1305.7377 1308.9686 1311.4262 1316.0117 1321.7122 1329.9854 1347.3613 1350.1831 1420.5247 1449.6263 1457.7963 1461.7701 1468.8089 1470.2234 1471.6957 1482.1260 1525.8941 2157.2304 2981.7730 2982.9898 2991.3221 2991.9107 3000.9357 3006.2268 3013.0636 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