Gaussian 09 GINC-KIMIK2020 CBGUSER 000018229 EM64L-G09RevD.01 27-Apr-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 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23396.inp" -scrdir="/scratch/" chk=000018229.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 000018229 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 9 4 6 9 10 15 16 7 11 7 8 19 20 10 17 18 12 9 21 22 23 24 13 25 14 26 14 27 28 29 30 31 32 33 34 1.2327 1.4343 1.4601 1.401 1.4572 1.4643 1.4643 1.4062 1.4042 1.5004 1.5138 1.096 1.0968 1.5217 1.0944 1.0952 1.4025 1.514 1.0956 1.097 1.0987 1.0968 1.3973 1.0846 1.3921 1.087 1.3906 1.0863 1.0858 1.0958 1.0961 1.0958 1.0971 1.0962 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 10 10 15 2 2 7 7 7 7 8 8 19 2 2 2 10 10 17 4 4 5 5 5 5 9 9 21 1 1 2 3 3 3 6 6 23 4 4 13 7 7 14 11 11 14 12 12 13 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 15 16 16 7 11 11 8 19 20 19 20 20 10 17 18 17 18 18 5 12 12 9 21 22 21 22 22 2 8 8 6 23 24 23 24 24 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.9852 122.0021 119.0112 110.6431 110.6571 110.251 119.4173 122.0362 118.5344 109.7408 110.8128 108.5805 109.2021 110.5222 107.9655 111.2253 111.1146 106.0253 113.1743 110.2681 104.5877 119.7407 120.2969 119.8351 112.0258 109.6078 110.9036 108.8571 107.529 107.7928 124.6678 119.5938 115.5554 110.3374 111.3625 109.2631 109.8983 109.4169 106.4718 120.8055 122.7975 116.3969 120.3934 120.3725 119.2331 120.2139 119.8629 119.9221 119.749 120.1151 120.1336 110.5698 112.1533 110.6136 108.3813 106.5159 108.4075 110.301 112.534 111.9476 107.5239 104.7184 109.4367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 6 9 9 4 4 4 9 9 9 4 4 6 6 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 2 2 11 11 2 2 7 7 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 2 2 2 17 17 17 18 18 18 4 4 5 5 5 5 21 21 22 22 4 4 25 25 7 7 26 26 11 11 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 7 11 7 11 10 17 18 10 17 18 1 8 1 8 6 23 24 6 23 24 29 30 31 29 30 31 32 33 34 32 33 34 5 12 5 12 13 25 13 25 4 12 4 12 4 12 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 14 26 14 26 1 2 1 2 1 2 14 27 14 27 13 28 13 28 12 28 12 28 168.5062 -10.2081 -11.038 170.2478 -81.8756 45.1757 158.2434 97.6824 -135.2663 -22.1987 175.3037 -9.6522 -4.2403 170.8038 -178.3972 59.2769 -58.0593 59.1007 -63.2252 179.4386 58.898 -62.1964 176.645 -178.3633 60.5423 -60.6163 170.8233 50.7524 -73.0006 48.0928 -71.9781 164.2689 -2.6696 -178.5609 176.0898 0.1985 179.221 -0.6665 0.4958 -179.3917 34.3682 -149.7214 155.048 -29.0416 -86.5339 89.3765 -52.9767 -173.923 67.1758 -174.6263 64.4274 -54.4738 66.7458 -54.2004 -173.1016 178.7923 -58.0249 58.5467 52.8745 176.0573 -67.371 -63.8774 59.3054 175.8771 -0.8284 178.7863 -176.7158 2.8989 -142.4149 42.272 -21.0356 163.6513 95.4843 -79.8288 -0.5698 179.8139 179.3246 -0.2917 0.7582 -179.7854 -178.8609 0.5955 -0.0632 -179.5195 179.5529 0.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8087 LenP2D= 26795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.04D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00572 0.00665 0.00851 0.00882 0.00891 0.01042 0.01324 0.01470 0.01586 0.01855 0.02081 0.02096 0.02123 0.02167 0.02177 0.02204 0.02489 0.02851 0.03831 0.04479 0.04520 0.04814 0.05275 0.05628 0.05732 0.06270 0.07054 0.07069 0.07474 0.07528 0.08962 0.09119 0.09235 0.09437 0.09476 0.11875 0.12672 0.12882 0.15623 0.15990 0.15999 0.16000 0.16000 0.16000 0.16007 0.16020 0.16055 0.16181 0.17703 0.18703 0.20004 0.21915 0.21994 0.22184 0.22628 0.24375 0.24624 0.24917 0.25693 0.29543 0.29788 0.30659 0.31656 0.32588 0.33811 0.33839 0.34001 0.34033 0.34051 0.34106 0.34111 0.34124 0.34141 0.34169 0.34189 0.34231 0.34320 0.34821 0.35165 0.35250 0.35363 0.35592 0.36113 0.36567 0.36947 0.39673 0.40134 0.41162 0.43104 0.44424 0.45901 0.46725 0.47474 0.49199 0.84570 RFO step: Lambda=-1.45093356D-07. 1 2 0.00098662 0.00000090 0.00000066 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.39494 2.71454 2.80329 2.66566 2.79748 2.79249 2.79562 2.69783 2.68290 2.86763 2.91286 2.08686 2.09782 2.92298 2.08710 2.08109 2.66448 2.88392 2.08224 2.09522 2.11649 2.08951 2.66755 2.06627 2.67170 2.07284 2.66800 2.07021 2.06909 2.08747 2.11594 2.08793 2.08729 2.11549 2.08411 2.09758 2.13542 2.04911 1.95647 1.97496 1.94798 2.08517 2.11379 2.08403 1.91734 1.93228 1.91617 1.92980 1.90309 1.86429 1.95523 1.92910 1.84651 1.90718 1.93385 1.89044 2.06593 2.08240 2.13473 1.95198 1.95974 1.91807 1.87014 1.88344 1.87713 2.12342 2.13523 2.02408 1.94504 1.96369 1.87971 1.89809 1.90329 1.87179 2.10026 2.10684 2.07609 2.11824 2.07149 2.09343 2.10302 2.08136 2.09879 2.07817 2.10123 2.10379 1.91531 1.98053 1.91203 1.88575 1.88540 1.88223 1.90877 1.97082 1.93005 1.88829 1.87847 1.88472 2.87761 -0.24274 -0.31513 2.84770 -1.26290 0.86851 2.91129 1.92736 -2.22441 -0.18163 -3.13523 -0.02545 -0.04344 3.06634 -2.86100 1.28493 -0.77417 1.20039 -0.93686 -2.99597 0.98385 -1.12755 3.05109 -3.06317 1.10861 -0.99593 -3.10254 1.07713 -1.03691 0.95440 -1.14911 3.02003 -0.02155 3.13713 3.09916 -0.02535 3.13825 -0.00683 0.01789 -3.12719 0.63150 -2.52772 2.76786 -0.39136 -1.46119 1.66277 -0.93220 -3.03538 1.15926 -3.07003 1.10997 -0.97857 1.16844 -0.93474 -3.02329 2.95470 -1.15394 0.88190 0.81082 2.98537 -1.26197 -1.27085 0.90370 2.93954 0.01678 -3.13272 -3.10702 0.02666 -2.51856 0.65508 -0.36392 2.80972 1.65296 -1.45659 -0.00140 3.13638 -3.13956 -0.00178 -0.00033 3.13884 -3.13392 0.00526 -0.00748 3.13654 3.13797 -0.00120 0.00003 0.00003 -0.00002 0.00005 -0.00006 0.00006 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00010 -0.00002 -0.00009 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00005 0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 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-0.00107 -0.00107 -0.00101 -0.00058 -0.00052 -0.00042 -0.00053 -0.00047 -0.00037 0.00136 0.00142 0.00162 0.00132 0.00138 0.00158 -0.00019 -0.00030 0.00044 0.00032 0.00038 0.00029 -0.00025 -0.00034 0.00065 0.00077 0.00071 0.00083 0.00068 0.00080 -0.00037 -0.00036 -0.00047 -0.00035 -0.00034 -0.00046 -0.00042 -0.00041 -0.00052 -0.00116 -0.00125 -0.00106 -0.00120 -0.00129 -0.00109 -0.00127 -0.00136 -0.00116 -0.00018 0.00000 -0.00030 -0.00012 0.00021 -0.00036 0.00029 -0.00028 0.00031 -0.00025 0.00005 0.00010 0.00013 0.00018 -0.00002 0.00018 -0.00021 -0.00001 0.00009 -0.00011 0.00004 -0.00016 2.39493 2.71460 2.80318 2.66582 2.79739 2.79259 2.79557 2.69788 2.68292 2.86755 2.91282 2.08688 2.09783 2.92300 2.08723 2.08105 2.66443 2.88388 2.08222 2.09526 2.11658 2.08951 2.66758 2.06624 2.67171 2.07286 2.66794 2.07023 2.06907 2.08746 2.11603 2.08793 2.08727 2.11554 2.08410 2.09777 2.13534 2.04898 1.95644 1.97496 1.94806 2.08506 2.11389 2.08405 1.91728 1.93225 1.91616 1.92990 1.90310 1.86429 1.95532 1.92915 1.84639 1.90705 1.93384 1.89058 2.06586 2.08239 2.13480 1.95187 1.95987 1.91805 1.87012 1.88342 1.87717 2.12322 2.13539 2.02413 1.94492 1.96363 1.87960 1.89819 1.90346 1.87183 2.10019 2.10683 2.07616 2.11827 2.07144 2.09345 2.10310 2.08132 2.09876 2.07813 2.10125 2.10380 1.91535 1.98058 1.91207 1.88566 1.88549 1.88211 1.90873 1.97070 1.92999 1.88833 1.87874 1.88467 2.87753 -0.24345 -0.31572 2.84649 -1.26176 0.86958 2.91248 1.92898 -2.22286 -0.17997 -3.13497 -0.02462 -0.04366 3.06669 -2.86197 1.28396 -0.77508 1.19932 -0.93793 -2.99697 0.98327 -1.12808 3.05067 -3.06370 1.10814 -0.99630 -3.10118 1.07855 -1.03529 0.95573 -1.14773 3.02162 -0.02174 3.13682 3.09960 -0.02503 3.13863 -0.00654 0.01763 -3.12753 0.63215 -2.52695 2.76857 -0.39053 -1.46051 1.66358 -0.93256 -3.03573 1.15878 -3.07038 1.10963 -0.97903 1.16802 -0.93515 -3.02382 2.95353 -1.15519 0.88085 0.80962 2.98408 -1.26307 -1.27212 0.90234 2.93838 0.01660 -3.13272 -3.10732 0.02654 -2.51835 0.65473 -0.36363 2.80944 1.65327 -1.45684 -0.00135 3.13648 -3.13943 -0.00160 -0.00036 3.13902 -3.13412 0.00525 -0.00738 3.13643 3.13800 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.004481 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.564170e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 9 4 6 9 10 15 16 7 11 7 8 19 20 10 17 18 12 9 21 22 23 24 13 25 14 26 14 27 28 29 30 31 32 33 34 1.2673 1.4365 1.4834 1.4106 1.4804 1.4777 1.4794 1.4276 1.4197 1.5175 1.5414 1.1043 1.1101 1.5468 1.1044 1.1013 1.41 1.5261 1.1019 1.1087 1.12 1.1057 1.4116 1.0934 1.4138 1.0969 1.4118 1.0955 1.0949 1.1046 1.1197 1.1049 1.1045 1.1195 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 4 6 10 10 15 2 2 7 7 7 7 8 8 19 2 2 2 10 10 17 4 4 5 5 5 5 9 9 21 1 1 2 3 3 3 6 6 23 4 4 13 7 7 14 11 11 14 12 12 13 3 3 3 29 29 30 3 3 3 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 15 16 16 7 11 11 8 19 20 19 20 20 10 17 18 17 18 18 5 12 12 9 21 22 21 22 22 2 8 8 6 23 24 23 24 24 13 25 25 14 26 26 14 27 27 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 120.1822 122.3507 117.4054 112.0974 113.1566 111.6109 119.4714 121.1112 119.4063 109.8557 110.7115 109.7884 110.5692 109.039 106.8161 112.0265 110.5293 105.7973 109.2732 110.8016 108.3144 118.3689 119.3126 122.3109 111.84 112.2848 109.8975 107.1513 107.913 107.5515 121.6629 122.3394 115.9714 111.4426 112.5111 107.6995 108.7524 109.0502 107.2458 120.3359 120.7128 118.9509 121.3661 118.6877 119.9447 120.4944 119.2534 120.2519 119.0704 120.3914 120.5381 109.7393 113.4762 109.5515 108.0456 108.0252 107.844 109.3642 112.9197 110.5835 108.1913 107.6287 107.9867 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 9 9 4 4 4 9 9 9 4 4 6 6 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 2 2 11 11 2 2 7 7 8 8 19 19 20 20 7 7 7 19 19 19 20 20 20 2 2 2 17 17 17 18 18 18 4 4 5 5 5 5 21 21 22 22 4 4 25 25 7 7 26 26 11 11 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 7 11 7 11 10 17 18 10 17 18 1 8 1 8 6 23 24 6 23 24 29 30 31 29 30 31 32 33 34 32 33 34 5 12 5 12 13 25 13 25 4 12 4 12 4 12 9 21 22 9 21 22 9 21 22 3 23 24 3 23 24 3 23 24 14 26 14 26 1 2 1 2 1 2 14 27 14 27 13 28 13 28 12 28 12 164.8748 -13.908 -18.0558 163.1615 -72.3586 49.762 166.8047 110.4299 -127.4495 -10.4067 -179.6355 -1.4582 -2.4889 175.6884 -163.9233 73.6212 -44.3568 68.7773 -53.6783 -171.6563 56.3705 -64.6041 174.8145 -175.5066 63.5187 -57.0626 -177.7622 61.7153 -59.4104 54.6834 -65.8392 173.0351 -1.235 179.744 177.5688 -1.4522 179.8084 -0.3913 1.0248 -179.1749 36.1824 -144.8277 158.5868 -22.4232 -83.72 95.2699 -53.411 -173.9144 66.4207 -175.8997 63.5969 -56.0681 66.9465 -53.5569 -173.2218 169.2917 -66.116 50.5292 46.4567 171.0489 -72.3058 -72.8141 51.7781 168.4234 0.9617 -179.4917 -178.019 1.5275 -144.3028 37.5334 -20.8511 160.9852 94.7075 -83.4562 -0.08 179.7016 -179.8838 -0.1022 -0.0192 179.8423 -179.5601 0.3013 -0.4284 179.7104 179.7922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333889 0.000000 4.599522 3.738284 0.000000 3.627360 1.434254 4.503948 0.000000 3.569459 2.856081 6.325520 2.514345 0.000000 2.823857 1.460122 2.445423 2.493723 4.297401 0.000000 4.098896 2.452674 5.758863 1.406179 1.500428 3.771034 0.000000 2.378060 2.466832 6.020081 2.826539 1.513807 3.817055 2.465211 0.000000 1.232678 1.401016 4.601876 2.479860 2.510579 2.465564 2.876999 1.514039 0.000000 3.566503 2.460938 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1.17435 0.81412 0.75386 0.50740 0.91664 0.92020 0.79939 0.11202 0.05674 0.19508 1.17425 0.81428 0.73600 0.67594 0.91982 0.92536 0.85310 0.20980 0.19122 0.14065 1.17423 0.81431 0.73416 0.69383 0.90166 0.87445 0.92822 0.18138 0.15368 0.20189 0.51763 0.24234 0.51492 0.20578 0.51689 0.24674 0.51448 0.24699 0.51265 0.24019 0.51207 0.24285 0.51802 0.26548 0.52102 0.22952 0.52028 0.22629 0.52058 0.23769 0.52018 0.24567 0.52064 0.24517 0.51729 0.25297 0.51800 0.28637 0.51694 0.25322 0.51648 0.26265 0.51637 0.27218 0.51982 0.23926 1.2961 1.7642 0.7637 2.3185 -85.6492 -102.3149 -95.3778 -5.6031 1.0093 -0.8481 8.7981 -7.8676 -0.9305 -5.6031 1.0093 -0.8481 24.3651 38.8380 -6.4165 48.0470 -0.3986 15.0131 3.6673 -7.0565 -0.6670 -7.3282 -3466.3917 -1611.4226 -352.8493 35.7684 42.8157 0.1598 -28.9297 11.8901 -1.9322 -866.4692 -694.9328 -315.8118 23.7016 -19.0624 -1.1052 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 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339403 0.000000 4.827660 3.808621 0.000000 3.653152 1.436474 4.469342 0.000000 3.660121 2.856781 6.365835 2.529747 0.000000 2.769418 1.483436 2.501624 2.531144 4.311125 0.000000 4.179342 2.473761 5.743311 1.427632 1.517485 3.819368 0.000000 2.450385 2.490835 6.169013 2.852174 1.541418 3.853216 2.503533 0.000000 1.267347 1.410607 4.787226 2.494357 2.540706 2.473201 2.919216 1.526102 0.000000 3.741288 2.512800 1.480360 3.206083 4.909147 1.546775 4.379858 4.793172 3.498167 0.000000 4.813306 2.487291 4.312878 1.419730 3.835463 2.932241 2.458482 4.237898 3.771629 3.383297 0.000000 5.584206 3.758891 6.658747 2.448906 2.564786 4.969352 1.409982 3.762529 4.320290 5.391391 2.815192 0.000000 6.075202 3.776075 5.487862 2.456151 4.350552 4.338265 2.833854 5.081034 4.938356 4.629690 1.411605 2.435537 0.000000 6.407735 4.281543 6.566947 2.845126 3.865301 5.194826 2.462126 4.900402 5.169514 5.511163 2.451246 1.413801 1.411842 0.000000 6.065083 4.923969 1.477722 5.342123 7.181366 3.808484 6.495456 7.225838 5.947258 2.453767 5.030324 7.238795 5.972666 7.025834 0.000000 4.792775 4.470030 1.479380 5.445316 7.103810 3.067452 6.707567 6.623806 5.127598 2.470316 5.492136 7.775930 6.768509 7.818655 2.445919 0.000000 3.613384 2.137636 2.649713 2.770516 4.927812 1.104443 4.176179 4.500917 3.250195 2.177165 2.694692 5.143414 4.054655 5.112629 3.960172 3.297425 0.000000 2.216677 2.074331 2.875033 3.391778 4.747014 1.101266 4.547933 3.959491 2.449064 2.194350 3.961840 5.807639 5.371850 6.165233 4.284003 2.879550 1.788008 0.000000 4.551872 3.902966 7.455944 3.427877 1.104320 5.375977 2.169703 2.188972 3.497585 6.002592 4.610808 2.701102 4.873921 4.103505 8.245551 8.205035 5.927839 5.792475 0.000000 3.781742 3.156036 6.218543 2.999235 1.110117 4.458836 2.162347 2.173643 2.837412 4.738651 4.272922 3.121900 4.820770 4.368016 6.884607 6.947195 5.238343 4.877459 1.777978 0.000000 2.558078 3.366943 6.809864 3.897323 2.208671 4.591947 3.477741 1.101873 2.129527 5.447343 5.301922 4.677396 6.149975 5.900971 7.856084 7.103536 5.347121 4.499202 2.584678 2.501695 0.000000 2.987034 2.931009 6.698188 3.126982 2.183710 4.245718 2.803358 1.108745 2.144566 5.408548 4.355910 3.873668 5.110112 4.920571 7.844818 7.141017 4.665565 4.335647 2.504722 3.092482 1.783332 0.000000 3.473855 2.811060 2.171505 3.661907 4.802700 2.181916 4.592604 4.668593 3.411759 1.119998 4.155403 5.701118 5.360581 6.041573 2.867531 2.730966 3.091150 2.472656 5.893519 4.418380 5.128094 5.457906 0.000000 4.401916 2.688407 2.099852 2.854723 4.696443 2.175225 3.937988 4.918304 3.863998 1.105720 2.793495 4.733774 3.846791 4.712711 2.559334 3.398055 2.584553 3.089455 5.737564 4.508296 5.675779 5.532039 1.792015 0.000000 4.953828 2.735811 3.600423 2.190185 4.717456 2.594321 3.456353 4.885778 4.115590 2.995192 1.093425 3.908458 2.163906 3.432904 4.371237 4.775759 2.039731 3.622413 5.573519 5.095149 5.916817 4.994069 3.969058 2.541223 0.000000 6.205797 4.633494 7.655340 3.437562 2.766408 5.933646 2.162426 4.111632 4.961899 6.337806 3.912058 1.096899 3.432214 2.179500 8.197297 8.745712 6.180072 6.706752 2.470568 3.264817 4.864280 4.207490 6.531006 5.687606 5.005347 0.000000 6.974996 4.653539 5.760857 3.443005 5.445816 4.967593 3.929321 6.136541 5.896757 5.148878 2.168909 3.433283 1.095511 2.179883 6.109450 7.091028 4.502871 6.018383 5.953555 5.891428 7.214369 6.120815 5.990979 4.329905 2.476236 4.344878 0.000000 7.484956 5.376427 7.509651 3.940025 4.745607 6.263671 3.451714 5.866028 6.238119 6.515580 3.445215 2.182644 2.182443 1.094914 7.858506 8.809417 6.129641 7.247979 4.804085 5.221412 6.830508 5.834511 7.052207 5.654280 4.336629 2.515266 2.520103 0.000000 6.418258 4.917904 2.122855 5.031356 6.961947 4.010500 6.112927 7.217042 6.081646 2.679501 4.528955 6.668771 5.269691 6.314222 1.104640 3.400471 4.068489 4.719186 7.974556 6.687387 7.938183 7.811983 3.230315 2.307054 3.935777 7.619938 5.315266 7.060552 0.000000 6.164595 5.280744 2.180755 5.778788 7.297670 4.293608 6.793305 7.377246 6.134823 2.807404 5.674187 7.587164 6.612861 7.521560 1.119705 2.789425 4.685589 4.656749 8.354941 6.839791 7.885460 8.119836 2.774416 2.956948 5.166872 8.465759 6.852702 8.359331 1.800075 0.000000 6.902797 5.832992 2.120665 6.266746 8.216761 4.594766 7.482765 8.194950 6.863703 3.404536 5.829015 8.193418 6.732315 7.877104 1.104885 2.672407 4.572730 4.973487 9.284313 7.962671 8.832920 8.756112 3.866574 3.576655 5.041632 9.181037 6.734529 8.672024 1.787829 1.797970 0.000000 5.840153 5.471164 2.119482 6.364994 8.155651 4.023185 7.673812 7.685452 6.185865 3.415705 6.240824 8.674524 7.451780 8.593755 2.651332 1.104549 4.041293 3.861498 9.255115 8.016406 8.186251 8.153909 3.758234 4.208642 5.408523 9.675210 7.639663 9.542186 3.649696 3.081695 2.398258 0.000000 4.745465 4.782856 2.175247 5.849863 7.175540 3.554560 6.979684 6.690785 5.224357 2.796993 6.097534 8.114574 7.378627 8.304533 2.800108 1.119470 4.060624 3.234490 8.272237 6.870758 7.021058 7.335961 2.588437 3.746889 5.522072 9.011721 7.797580 9.311173 3.816291 2.681224 3.136505 1.801470 0.000000 4.202714 4.136178 2.133561 5.249865 6.863274 2.729021 6.531343 6.178086 4.655147 2.736271 5.397969 7.674048 6.749399 7.784316 3.403531 1.102861 2.886109 2.245420 7.941994 6.841233 6.642121 6.577825 3.057938 3.762274 4.692034 8.642958 7.129634 8.812194 4.233985 3.821715 3.654296 1.781619 1.797779 0.000000 0.7326361 0.3618738 0.2614857 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 8072 LenP2D= 26694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.648115203810 -689.616860425535 0.031254778275 -689.851138223209 -0.234277797674 -689.908301826191 -0.057163602982 -689.978599209595 -0.070297383404 -689.980719126485 -0.002119916889 -689.980973185066 -0.000254058582 -689.981016815868 -0.000043630802 -689.981019623620 -0.000002807752 -689.981182596030 -0.000162972410 -689.981182859386 -0.000000263356 -689.981182817833 0.000000041553 -689.981182948010 -0.000000130177 -689.981182955971 -0.000000007961 -689.981182956543 -0.000000000572 -689.981182956608 -0.000000000065 -689.981182956609 -0.000000000001 -689.981182957 17 6.874150737181e+02 -3.819334897640e+03 1.335116719493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09922058e-01 6.94106953e-01 3.00450098e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044926478 -0.021755542 -0.002538867 0.008995966 0.006212861 0.000100698 -0.006047717 0.007267070 -0.003755261 -0.006135336 -0.006417983 -0.002608575 0.005157497 0.002689441 -0.003577965 -0.001764926 -0.014173119 -0.004301648 0.014287195 -0.002865009 0.009989336 0.000801605 -0.004339688 0.005497857 0.034510145 0.012553048 -0.002143075 0.005153902 0.010014359 -0.005061943 -0.008148503 0.007954713 -0.005789903 -0.000876985 -0.004045713 -0.000717295 -0.003660608 0.006054029 -0.002913176 0.013504467 0.010378594 0.002307722 -0.000443517 0.010435824 -0.002647390 -0.011194155 0.004862986 -0.010630903 0.001201230 0.008334478 -0.000156980 -0.002590540 -0.005625603 0.001518876 0.005712237 0.000127869 0.003101892 -0.002259022 -0.003118226 0.007728548 -0.004579166 -0.005027326 -0.001435874 0.003916622 -0.000084476 -0.006075320 0.000264380 -0.012665353 0.007320800 0.002903143 0.005927777 0.002028873 -0.007171379 -0.001486682 -0.001968950 0.004197590 -0.004744848 0.002591856 -0.001657971 0.005487019 -0.002272093 0.005202439 0.004228729 0.000673229 0.005068106 0.003194195 0.002505896 -0.003566059 -0.008623448 0.011567709 -0.005328019 0.000870562 -0.002565820 -0.004752240 0.003798855 0.001694819 -0.000174543 -0.012485602 0.006291909 0.004400643 -0.002933791 -0.003758981 0.044926478 0.008408124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.993990254100 -689.994005290597 -0.000015036497 -689.994004776477 0.000000514120 -689.994005427548 -0.000000651072 -689.994005441428 -0.000000013880 -689.994005445033 -0.000000003605 -689.994005446124 -0.000000001091 -689.994005446123 0.000000000001 -689.994005446128 -0.000000000005 -689.994005446 9 6.864955171124e+02 -3.792114447973e+03 1.322097982626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S 1.13252 0.85919 0.97322 0.85811 1.16853 1.18078 1.02761 0.32744 0.34427 0.38207 1.15920 0.83099 0.81855 0.74787 0.96469 0.96569 1.14687 0.12335 0.04996 0.42205 1.15940 0.83095 0.83274 0.72697 0.90588 1.00174 1.10121 0.07490 0.15200 0.29214 1.17436 0.81392 0.75859 0.37614 0.85729 0.88551 0.83597 -0.03248 -0.06462 0.12994 1.17423 0.81422 0.72012 0.66668 0.92663 0.86094 0.89795 0.25767 0.07710 0.15580 1.17428 0.81418 0.73148 0.66140 0.76864 0.97156 0.90617 0.08758 0.17032 0.13554 1.17434 0.81395 0.75224 0.37791 0.89283 0.90249 0.80435 -0.13321 -0.08164 0.11919 1.17423 0.81419 0.72360 0.65482 0.86269 0.92327 0.90470 0.08314 0.18316 0.17593 1.17457 0.81409 0.79101 0.26436 0.90715 0.83173 0.73181 0.07041 0.11077 0.16357 1.17435 0.81419 0.73242 0.62474 0.82498 0.91663 0.88487 0.06496 0.19868 0.13007 1.17433 0.81407 0.74910 0.53499 0.92436 0.89896 0.80934 0.15122 0.05430 0.24577 1.17438 0.81404 0.75122 0.56912 0.90731 0.91310 0.79623 0.18516 0.06886 0.24495 1.17441 0.81412 0.75329 0.54828 0.88883 0.92916 0.78776 0.00858 0.14639 0.20303 1.17439 0.81417 0.75311 0.52482 0.90216 0.91394 0.79534 0.10534 0.06620 0.20223 1.17431 0.81432 0.73472 0.68455 0.92979 0.87867 0.86349 0.21603 0.16295 0.15776 1.17429 0.81434 0.73368 0.69519 0.86881 0.87975 0.92817 0.15343 0.16336 0.20761 0.51289 0.26009 0.50841 0.21842 0.51295 0.25306 0.50873 0.26099 0.50902 0.24183 0.50659 0.25313 0.50993 0.28393 0.51670 0.24539 0.51604 0.22706 0.51622 0.24934 0.51594 0.25517 0.51576 0.25422 0.51382 0.25994 0.50898 0.30052 0.51322 0.26404 0.51323 0.26723 0.50807 0.29885 0.51567 0.24751 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253744 -0.229222 -0.077934 0.265374 -0.551345 -0.421159 0.377554 -0.499726 0.140530 -0.365876 -0.356440 -0.424373 -0.253847 -0.251700 -0.616583 -0.618644 0.227024 0.273169 0.233993 0.230283 0.249156 0.240276 0.206138 0.237911 0.256902 0.234445 0.228892 0.230022 0.226243 0.190502 0.222743 0.219540 0.193075 0.236821 0.00000 4.88160143e-01 8.42552343e-01 5.10249251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2408 2.1416 1.2969 2.7942 -84.6162 -102.4318 -97.1999 -6.4571 0.5572 -2.6620 10.1331 -7.6825 -2.4506 -6.4571 0.5572 -2.6620 22.8764 56.4145 -1.8192 43.5137 2.0912 16.0485 6.4476 -4.7104 8.5647 -2.7506 -3448.7916 -1772.3973 -352.6960 60.0487 27.2778 32.0031 -108.9615 -24.5570 -62.6860 -859.8996 -690.1544 -350.7462 3.0523 -26.2462 14.3060 0 -689.9940054 3.312E-9 3.133E-5 7.533721,-5.7117761,-1.8219449,-4.8007294,0.4142329,-1.9791064 C01 [X(C13H18N2O1)] 0.4881601 0.8425523 0.5102493 @ -0.000054961 0.000006468 0.000007945 -0.000039831 0.000108429 0.000001675 0.000023038 -0.000035454 -0.000036647 -0.000031401 0.000001753 0.000032507 -0.000028002 0.000021699 -0.000045779 -0.000050819 -0.000101819 -0.000031305 0.000052494 -0.000034070 0.000025632 -0.000009822 -0.000002763 0.000042831 0.000109797 -0.000069863 -0.000035318 0.000011384 0.000033620 -0.000001186 -0.000004691 0.000050993 -0.000030124 -0.000048506 0.000009069 -0.000027910 0.000046712 -0.000044975 0.000013587 -0.000012979 0.000032212 -0.000009786 0.000012887 0.000061387 0.000017188 -0.000031989 -0.000003897 -0.000074589 -0.000000337 0.000022466 -0.000018780 0.000015125 -0.000003004 0.000044692 0.000010132 0.000008033 0.000009795 0.000003364 0.000002688 0.000004173 -0.000004840 0.000007311 -0.000006091 0.000003231 0.000010463 -0.000012782 -0.000021881 -0.000014750 0.000026815 -0.000012026 0.000013266 -0.000001227 0.000018337 -0.000012554 0.000003316 0.000008305 -0.000007493 -0.000002464 -0.000006936 0.000006922 -0.000003736 -0.000005861 -0.000005324 -0.000014939 0.000005704 -0.000014356 0.000015111 -0.000008527 -0.000006761 0.000028188 -0.000002897 -0.000015146 0.000006042 0.000021231 0.000004885 0.000029142 0.000004577 -0.000009029 0.000017657 0.000029990 -0.000020405 0.000026368 200.1518999999999 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000018229 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23992.inp" -scrdir="/scratch/" chk=000018229-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 000018229 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000052 0.109333 0.029571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1093.5269205882 196 456 196 59 59 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339403 0.000000 4.827659 3.808621 0.000000 3.653152 1.436475 4.469342 0.000000 3.660121 2.856781 6.365835 2.529747 0.000000 2.769418 1.483436 2.501624 2.531144 4.311124 0.000000 4.179342 2.473762 5.743311 1.427632 1.517484 3.819368 0.000000 2.450385 2.490835 6.169013 2.852173 1.541418 3.853216 2.503532 0.000000 1.267346 1.410607 4.787226 2.494357 2.540706 2.473201 2.919216 1.526102 0.000000 3.741288 2.512801 1.480360 3.206084 4.909147 1.546775 4.379858 4.793172 3.498167 0.000000 4.813306 2.487291 4.312879 1.419730 3.835463 2.932241 2.458482 4.237898 3.771630 3.383297 0.000000 5.584206 3.758892 6.658748 2.448906 2.564786 4.969352 1.409982 3.762529 4.320290 5.391392 2.815192 0.000000 6.075202 3.776076 5.487863 2.456151 4.350552 4.338265 2.833855 5.081034 4.938357 4.629690 1.411605 2.435538 0.000000 6.407735 4.281543 6.566947 2.845126 3.865301 5.194825 2.462126 4.900403 5.169514 5.511163 2.451245 1.413801 1.411842 0.000000 6.065083 4.923969 1.477722 5.342123 7.181366 3.808484 6.495456 7.225838 5.947258 2.453766 5.030324 7.238795 5.972666 7.025833 0.000000 4.792775 4.470030 1.479380 5.445316 7.103810 3.067452 6.707567 6.623806 5.127598 2.470316 5.492136 7.775931 6.768509 7.818655 2.445919 0.000000 3.613384 2.137636 2.649713 2.770517 4.927812 1.104444 4.176179 4.500917 3.250196 2.177166 2.694693 5.143415 4.054656 5.112629 3.960172 3.297425 0.000000 2.216677 2.074331 2.875033 3.391779 4.747014 1.101266 4.547934 3.959491 2.449064 2.194350 3.961841 5.807640 5.371851 6.165233 4.284003 2.879549 1.788008 0.000000 4.551872 3.902967 7.455944 3.427877 1.104321 5.375978 2.169703 2.188972 3.497585 6.002592 4.610808 2.701102 4.873922 4.103506 8.245552 8.205035 5.927840 5.792476 0.000000 3.781741 3.156036 6.218543 2.999235 1.110118 4.458836 2.162347 2.173643 2.837412 4.738651 4.272922 3.121900 4.820770 4.368016 6.884607 6.947195 5.238344 4.877459 1.777978 0.000000 2.558078 3.366942 6.809864 3.897322 2.208671 4.591947 3.477740 1.101873 2.129527 5.447343 5.301922 4.677396 6.149976 5.900971 7.856084 7.103536 5.347121 4.499202 2.584678 2.501695 0.000000 2.987034 2.931009 6.698188 3.126982 2.183709 4.245718 2.803357 1.108744 2.144567 5.408548 4.355910 3.873668 5.110112 4.920571 7.844818 7.141017 4.665565 4.335647 2.504722 3.092482 1.783332 0.000000 3.473855 2.811059 2.171505 3.661907 4.802700 2.181916 4.592603 4.668593 3.411759 1.119997 4.155403 5.701118 5.360581 6.041573 2.867531 2.730966 3.091151 2.472656 5.893520 4.418380 5.128094 5.457906 0.000000 4.401916 2.688407 2.099852 2.854723 4.696443 2.175225 3.937988 4.918304 3.863998 1.105720 2.793495 4.733775 3.846791 4.712711 2.559334 3.398055 2.584554 3.089455 5.737565 4.508296 5.675779 5.532038 1.792014 0.000000 4.953828 2.735811 3.600423 2.190185 4.717455 2.594321 3.456353 4.885777 4.115590 2.995192 1.093426 3.908458 2.163906 3.432903 4.371237 4.775759 2.039731 3.622413 5.573519 5.095149 5.916816 4.994068 3.969057 2.541223 0.000000 6.205797 4.633494 7.655340 3.437562 2.766407 5.933646 2.162425 4.111632 4.961899 6.337806 3.912058 1.096898 3.432215 2.179501 8.197297 8.745712 6.180072 6.706752 2.470568 3.264817 4.864279 4.207490 6.531006 5.687605 5.005347 0.000000 6.974996 4.653540 5.760857 3.443006 5.445816 4.967593 3.929322 6.136541 5.896758 5.148879 2.168909 3.433283 1.095511 2.179884 6.109450 7.091028 4.502871 6.018383 5.953556 5.891429 7.214369 6.120815 5.990978 4.329905 2.476236 4.344879 0.000000 7.484956 5.376427 7.509652 3.940024 4.745606 6.263670 3.451714 5.866027 6.238119 6.515580 3.445214 2.182644 2.182443 1.094913 7.858506 8.809416 6.129641 7.247979 4.804085 5.221412 6.830507 5.834510 7.052206 5.654280 4.336628 2.515265 2.520103 0.000000 6.418258 4.917904 2.122856 5.031356 6.961947 4.010500 6.112927 7.217042 6.081646 2.679501 4.528955 6.668771 5.269690 6.314222 1.104640 3.400471 4.068490 4.719186 7.974556 6.687387 7.938183 7.811983 3.230315 2.307054 3.935777 7.619937 5.315266 7.060552 0.000000 6.164595 5.280744 2.180754 5.778788 7.297669 4.293608 6.793305 7.377246 6.134822 2.807403 5.674187 7.587165 6.612861 7.521560 1.119705 2.789425 4.685589 4.656749 8.354942 6.839791 7.885459 8.119835 2.774416 2.956948 5.166872 8.465758 6.852702 8.359331 1.800075 0.000000 6.902797 5.832991 2.120665 6.266746 8.216761 4.594766 7.482765 8.194950 6.863703 3.404536 5.829015 8.193418 6.732315 7.877104 1.104885 2.672406 4.572730 4.973487 9.284314 7.962671 8.832920 8.756111 3.866574 3.576656 5.041632 9.181037 6.734529 8.672023 1.787830 1.797971 0.000000 5.840153 5.471164 2.119482 6.364995 8.155651 4.023186 7.673812 7.685453 6.185866 3.415705 6.240825 8.674525 7.451781 8.593756 2.651333 1.104549 4.041293 3.861498 9.255116 8.016407 8.186251 8.153909 3.758234 4.208642 5.408524 9.675210 7.639664 9.542186 3.649697 3.081695 2.398258 0.000000 4.745465 4.782856 2.175247 5.849863 7.175540 3.554561 6.979684 6.690785 5.224357 2.796993 6.097535 8.114575 7.378627 8.304533 2.800109 1.119470 4.060624 3.234490 8.272237 6.870758 7.021058 7.335961 2.588437 3.746889 5.522072 9.011721 7.797581 9.311173 3.816292 2.681224 3.136505 1.801470 0.000000 4.202714 4.136177 2.133561 5.249866 6.863274 2.729022 6.531344 6.178086 4.655147 2.736271 5.397969 7.674048 6.749399 7.784316 3.403532 1.102862 2.886109 2.245420 7.941995 6.841234 6.642121 6.577825 3.057938 3.762275 4.692033 8.642958 7.129634 8.812193 4.233986 3.821716 3.654296 1.781619 1.797780 0.000000 C13H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:15,16,14,13,12,11,5,8,10,6,7,4,9,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,16.1/rA:34O1NNC3CCC3CC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;;s2;s4s5;s5;s1s2s8;s3s6;s4;s7;s11;s12s13;s3;s3;s6;s6;s5;s5;s8;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7326360 0.3618738 0.2614857 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= 8778 NPrTT= 44346 LenC2= 8072 LenP2D= 26694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 193 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -689.679555045184 -689.605870463288 0.073684581896 -689.854037967474 -0.248167504186 -689.949075534239 -0.095037566764 -689.991535518159 -0.042459983921 -689.993773070537 -0.002237552378 -689.993962865570 -0.000189795033 -689.994020319410 -0.000057453840 -689.994024927742 -0.000004608332 -689.993975437050 0.000049490692 -689.993975779388 -0.000000342338 -689.993975683378 0.000000096010 -689.993975919487 -0.000000236108 -689.993975947529 -0.000000028043 -689.993975948420 -0.000000000891 -689.993975948519 -0.000000000099 -689.993975948537 -0.000000000018 -689.993975949 17 6.864955712710e+02 -3.792114400365e+03 1.322097932557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203039. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.08D-15 1.00D-09 XBig12= 3.52D+02 9.37D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.08D-15 1.00D-09 XBig12= 8.00D+01 1.50D+00. 102 vectors produced by pass 2 Test12= 8.08D-15 1.00D-09 XBig12= 2.96D-01 5.15D-02. 102 vectors produced by pass 3 Test12= 8.08D-15 1.00D-09 XBig12= 8.60D-05 7.70D-04. 56 vectors produced by pass 4 Test12= 8.08D-15 1.00D-09 XBig12= 1.23D-08 1.09D-05. 4 vectors produced by pass 5 Test12= 8.08D-15 1.00D-09 XBig12= 1.53D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 8.08D-15 1.00D-09 XBig12= 7.22D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 470 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.499 14.632 182.758 -14.632 7.999 102.753 294.207 46.537 359.828 -41.467 25.969 177.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2172S 2017-04-27T13:44:33.000+02:00 -18.73653 -14.04566 -13.99108 -10.00130 -9.95506 -9.92723 -9.92012 -9.92010 -9.91359 -9.91081 -9.91056 -9.91028 -9.90980 -9.90969 -9.90792 -9.90667 -0.95107 -0.87111 -0.83529 -0.77948 -0.73848 -0.68789 -0.67538 -0.67064 -0.63524 -0.60724 -0.58436 -0.56722 -0.54401 -0.52044 -0.49345 -0.47236 -0.44121 -0.43307 -0.43102 -0.41885 -0.41004 -0.40231 -0.39532 -0.38509 -0.37351 -0.36991 -0.36189 -0.35793 -0.34788 -0.34270 -0.33900 -0.32738 -0.32255 -0.31674 -0.30922 -0.30510 -0.30167 -0.29365 -0.26147 -0.22651 -0.20426 -0.19135 -0.16249 -0.05194 -0.04199 -0.01063 0.05916 0.08371 0.08961 0.09874 0.10252 0.10645 0.10744 0.11590 0.12310 0.12540 0.13248 0.13550 0.14096 0.14456 0.14954 0.15824 0.16399 0.16547 0.16955 0.17806 0.18254 0.18542 0.18999 0.19647 0.20100 0.21135 0.22264 0.23451 0.23715 0.24235 0.24732 0.25133 0.26605 0.27093 0.28178 0.28335 0.28924 0.29730 0.30981 0.32286 0.33235 0.33665 0.34307 0.34637 0.34677 0.35425 0.36209 0.36777 0.37003 0.37933 0.38427 0.39067 0.39752 0.40394 0.41394 0.41822 0.42810 0.43839 0.44486 0.45545 0.48234 0.49254 0.50043 0.50337 0.52316 0.53941 0.54347 0.56432 0.56836 0.59049 0.62347 0.63716 0.64480 0.67926 0.68371 0.69993 0.70932 0.74739 0.76121 0.77856 0.81193 0.83309 0.86005 0.87106 0.87898 0.90649 0.92402 0.92745 0.93100 0.95751 0.97247 0.97307 1.00219 1.01075 1.03274 1.03524 1.04436 1.08360 1.08940 1.10981 1.11946 1.13165 1.14049 1.15626 1.15968 1.20206 1.20821 1.22356 1.25295 1.27367 1.30198 1.31482 1.35953 1.37380 1.47537 1.49192 1.58313 1.68560 22.30106 22.44055 22.50849 22.54211 22.57246 22.58145 22.59647 22.60433 22.64484 22.66065 22.67408 22.69785 22.78398 31.52085 31.54339 41.55664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.253782 -0.229236 -0.077885 0.265315 -0.551286 -0.421266 0.377718 -0.499753 0.140628 -0.365842 -0.356504 -0.424397 -0.253875 -0.251699 -0.616641 -0.618621 0.227039 0.273184 0.233980 0.230265 0.249148 0.240268 0.206142 0.237887 0.256924 0.234448 0.228896 0.230010 0.226260 0.190514 0.222755 0.219535 0.193062 0.236805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.253782 -0.229236 -0.077885 0.265315 -0.087041 0.078957 0.377718 -0.010336 0.140628 0.078188 -0.099581 -0.189949 -0.024979 -0.021689 0.022890 0.030781 0.00000 -4.23031000e-01 -9.24081342e-01 4.19181317e-01 1.79499076e+02 1.46323414e+01 1.82758034e+02 -1.46316880e+01 7.99933629e+00 1.02752926e+02 -12.9486 -7.3818 -5.1526 0.0000 0.0004 0.0006 17.3453 40.2213 52.7125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2657 40.1300 52.6833 85.4684 111.0911 137.1146 183.3436 200.2093 224.9543 239.5643 250.9423 318.4938 326.8532 348.0234 383.5137 401.7375 426.4320 438.3118 446.8331 471.7971 524.7541 540.1740 573.9716 610.1492 673.7086 690.7158 733.2324 761.8029 780.4306 795.4992 825.6148 866.0734 877.3758 915.6192 941.6031 980.8631 998.9459 1018.7192 1029.1703 1032.9632 1044.3282 1055.4612 1075.5398 1085.6242 1093.4738 1132.6896 1140.1509 1158.1976 1171.4493 1179.2300 1202.7163 1214.1607 1238.7304 1265.6997 1273.9802 1283.7554 1298.1054 1312.4430 1322.0459 1350.3057 1360.2028 1385.5574 1390.8692 1420.2520 1443.1030 1448.4363 1453.1844 1461.4262 1462.6504 1465.0439 1477.0302 1479.4753 1483.8124 1488.8310 1495.7943 1589.4667 1598.7608 1618.8350 2853.2059 2858.8903 2873.4039 2966.5320 2991.3293 3019.4150 3022.4723 3028.0808 3032.4395 3052.1713 3077.6264 3086.7348 3091.8265 3096.5024 3121.7743 3136.0259 3157.7434 3171.5240 3.1597 3.3818 3.7789 6.0174 2.4242 2.9397 2.6671 2.7875 1.1629 1.6828 1.8543 3.1340 2.9422 2.2015 3.3352 4.0863 4.0387 2.5272 3.1701 3.5218 3.9210 4.0454 3.5136 4.5576 3.8111 4.6801 3.2447 1.4149 2.4803 1.4972 3.1591 1.3843 2.3401 3.0445 1.3791 1.3131 2.2231 2.9004 2.3358 1.5588 2.3128 2.5317 2.6086 1.5224 1.5606 1.7805 1.5489 1.2167 1.7456 1.1217 1.6806 2.0951 1.6045 2.5328 1.9238 1.9977 1.2969 1.5449 1.7132 1.6407 1.7462 1.8342 2.7043 1.1469 1.1865 2.0336 1.1506 1.1508 1.0649 1.0615 1.0506 1.0872 1.1354 1.3125 1.6288 7.0628 7.7591 7.0647 1.0609 1.0627 1.0596 1.0675 1.0656 1.0729 1.0626 1.0844 1.0761 1.0950 1.1012 1.1009 1.0953 1.1001 1.0876 1.0887 1.0942 1.0983 0.0006 0.0032 0.0062 0.0259 0.0176 0.0326 0.0528 0.0658 0.0347 0.0569 0.0688 0.1873 0.1852 0.1571 0.2890 0.3886 0.4327 0.2861 0.3729 0.4619 0.6362 0.6955 0.6820 0.9997 1.0192 1.3155 1.0278 0.4838 0.8901 0.5582 1.2687 0.6118 1.0613 1.5038 0.7204 0.7443 1.3070 1.7735 1.4577 0.9800 1.4861 1.6617 1.7779 1.0571 1.0994 1.3459 1.1863 0.9616 1.4114 0.9190 1.4323 1.8197 1.4506 2.3906 1.8397 1.9397 1.2876 1.5679 1.7643 1.7626 1.9035 2.0746 3.0823 1.3631 1.4558 2.5137 1.4316 1.4481 1.3423 1.3423 1.3504 1.4021 1.4729 1.7141 2.1471 10.5131 11.6850 10.9081 5.0883 5.1173 5.1547 5.5349 5.6181 5.7631 5.7195 5.8585 5.8304 6.0100 6.1452 6.1800 6.1688 6.2146 6.2450 6.3084 6.4284 6.5089 0.6354 1.0688 0.8650 2.0691 0.1784 2.8714 1.3259 1.1761 0.1968 1.3734 4.1982 4.4975 2.2457 7.3043 6.5308 1.0409 2.9656 3.6715 8.3731 7.1004 11.0110 1.2625 1.7506 3.1863 14.4552 1.0667 8.9205 85.8123 4.1850 10.0273 17.0232 0.9269 8.3377 0.8416 3.1565 0.0752 11.3342 10.9435 11.2202 18.3213 13.4832 30.8943 3.3264 7.6638 6.0919 11.7930 25.4280 2.9566 98.4423 5.9882 23.8945 1.4381 4.2278 6.0889 38.9486 29.1735 4.9086 12.8371 55.4552 10.4164 73.0371 4.5229 20.2905 2.9793 3.7753 57.8293 20.9423 6.7741 12.5264 22.6372 16.4619 20.6865 16.0992 70.3852 16.7617 90.4069 241.1540 15.2094 63.1222 55.0141 199.4616 25.0474 18.0873 38.7147 16.8049 38.4572 37.2840 26.7592 29.4815 54.5533 14.2589 5.5479 8.2990 10.4676 28.5307 13.0968 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 0.05 0.00 0.05 0.04 -0.06 -0.09 0.00 0.03 0.03 0.01 -0.04 -0.01 -0.02 0.01 0.08 0.05 0.00 -0.01 -0.02 -0.04 0.00 0.00 -0.03 0.04 0.03 0.01 0.07 0.05 0.08 0.03 0.03 0.03 -0.03 -0.04 0.10 0.01 0.00 0.08 -0.02 -0.04 -0.06 0.01 0.10 -0.01 -0.21 -0.23 0.03 0.09 0.04 0.00 0.09 0.07 -0.05 -0.04 -0.06 -0.08 -0.01 -0.01 -0.08 0.00 0.00 -0.02 0.00 -0.01 0.12 0.10 0.01 -0.06 0.14 0.12 0.10 0.05 0.06 0.01 -0.05 -0.07 0.14 0.01 0.01 0.09 -0.04 -0.05 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