Gaussian 09 GINC-KIMIK2080 CBGUSER 000088889 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14892.inp" -scrdir="/scratch/" chk=000088889.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 000088889 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 2 3 6 4 16 17 5 18 19 5 20 21 22 23 7 9 8 24 25 10 26 27 11 28 11 12 13 14 29 15 30 15 31 32 1.4588 1.4589 1.3584 1.5257 1.0962 1.0953 1.5256 1.0962 1.0954 1.5198 1.0935 1.0967 1.0935 1.0968 1.5136 1.346 1.5338 1.0953 1.0983 1.5062 1.0966 1.0977 1.4675 1.0851 1.4063 1.4002 1.3996 1.3946 1.0868 1.3955 1.0874 1.3937 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 5 5 20 3 3 3 4 4 22 1 1 7 6 6 6 8 8 24 7 7 7 10 10 26 6 6 11 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 6 6 4 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 7 9 9 8 24 25 24 25 25 10 26 27 26 27 27 11 28 28 11 12 12 10 13 13 14 29 29 15 30 30 15 31 31 14 32 32 111.3692 124.3257 124.305 104.0289 110.0622 112.9516 110.5651 109.8602 109.2857 104.0195 110.1634 113.0247 110.1409 109.8702 109.5028 102.9081 112.5543 110.1231 112.9695 109.9062 108.3036 102.9172 112.5651 110.1243 112.9614 109.8995 108.2978 116.2976 123.4629 120.2366 113.5753 112.4004 108.1131 106.014 109.5244 107.0024 112.408 108.8443 109.6274 110.4419 107.9698 107.4235 121.3752 122.2117 116.3907 119.5794 120.5943 119.7226 119.826 120.5079 119.6608 120.2136 120.429 119.3569 120.1907 120.8202 118.9889 120.0631 119.9634 119.9718 120.143 119.9166 119.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 9 9 9 1 1 7 7 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 6 6 28 28 8 8 12 12 8 8 11 11 9 9 10 10 10 10 29 29 11 11 30 30 12 12 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 4 16 17 5 18 19 5 18 19 7 9 7 9 5 20 21 5 20 21 5 20 21 4 22 23 4 22 23 4 22 23 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 11 28 11 28 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 10 13 10 13 9 13 9 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 12.0229 -106.4479 131.1066 -168.0237 73.5055 -48.94 12.0756 -105.943 131.2037 -167.8778 74.1036 -48.7497 -179.4001 -0.0083 0.5473 179.9391 -31.2004 -153.1179 85.9283 86.9246 -34.993 -155.9467 -152.3726 85.7098 -35.2439 -31.2341 -153.1534 85.8922 86.8 -35.1192 -156.0737 -152.4923 85.5884 -35.366 38.4739 160.1248 -78.8116 160.1102 -78.2389 42.8247 -78.8084 42.8424 163.906 -153.0353 -32.6757 85.2025 27.552 147.9116 -94.2102 -178.8029 -0.5895 0.566 178.7794 -41.1153 -163.7924 78.9739 -165.0197 72.3031 -44.9305 79.858 -42.8191 -160.0528 29.7867 -153.9272 151.5592 -32.1547 -91.2579 85.0282 -14.2493 166.5868 167.4381 -11.7258 -2.4962 176.6749 -178.815 0.3561 -177.1519 2.5731 -0.871 178.8539 179.4821 -0.6882 0.3167 -179.8536 0.7123 -179.7526 -179.0156 0.5195 -0.4801 179.7875 179.6871 -0.0453 -0.0347 179.6976 -179.5698 0.1626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7138 LenP2D= 24023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.96D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00339 0.00637 0.00746 0.01051 0.01176 0.01427 0.01684 0.01758 0.01872 0.02098 0.02125 0.02127 0.02136 0.02158 0.02167 0.02170 0.02220 0.02661 0.03131 0.03731 0.04266 0.04675 0.04993 0.05296 0.05548 0.05718 0.06034 0.06054 0.06236 0.06327 0.06885 0.06926 0.08261 0.08451 0.08844 0.09088 0.09251 0.09372 0.10025 0.11353 0.11928 0.15399 0.15993 0.16000 0.16000 0.16023 0.20180 0.20896 0.21732 0.21997 0.22137 0.22881 0.23625 0.24564 0.25086 0.27981 0.28039 0.28559 0.29487 0.29644 0.30875 0.32069 0.33717 0.33889 0.34037 0.34052 0.34074 0.34100 0.34138 0.34195 0.34213 0.34389 0.34454 0.34620 0.34748 0.35124 0.35214 0.35260 0.35321 0.35592 0.36159 0.38084 0.39865 0.41750 0.44914 0.45499 0.46375 0.47277 0.53774 0.55078 RFO step: Lambda=-8.76585513D-08. 1 2 0.00073130 0.00000037 0.00000095 0.00000092 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 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.79470 2.80193 2.62445 2.92252 2.10072 2.09358 2.92464 2.10137 2.08868 2.92902 2.08413 2.08915 2.08457 2.08910 2.88855 2.62225 2.92047 2.08840 2.09905 2.87422 2.08984 2.10117 2.76445 2.07030 2.70829 2.66297 2.69183 2.67798 2.07478 2.66661 2.07402 2.67387 2.07053 2.07197 1.95761 2.13424 2.19131 1.81538 1.93282 1.92924 1.95033 1.96268 1.87430 1.80586 1.94452 1.94752 1.93235 1.95356 1.88079 1.80283 1.96048 1.92020 1.97164 1.92118 1.88683 1.80234 1.95865 1.91815 1.97447 1.92087 1.88845 2.05633 2.14966 2.07590 1.94181 1.93579 1.89743 1.90472 1.91582 1.86673 1.96108 1.91817 1.88603 1.93573 1.89461 1.86482 2.12388 2.10452 2.05195 2.04733 2.13815 2.09578 2.09473 2.12239 2.06606 2.11221 2.08105 2.08988 2.11331 2.07851 2.09132 2.08116 2.10011 2.10190 2.09761 2.09132 2.09424 0.17239 -1.92528 2.28286 -2.97720 1.20832 -0.86672 0.23482 -1.84189 2.33819 -2.89847 1.30800 -0.79510 3.11565 -0.08146 -0.03504 3.05103 -0.50707 -2.63703 1.54339 1.57874 -0.55122 -2.65398 -2.59499 1.55824 -0.54453 -0.54294 -2.67502 1.50597 1.54215 -0.58992 -2.69212 -2.64220 1.50891 -0.59329 0.65158 2.77302 -1.39542 2.77404 -1.38771 0.72703 -1.39819 0.72324 2.83799 -2.62957 -0.50590 1.54184 0.56512 2.68879 -1.54665 -3.09679 -0.03786 -0.01130 3.04763 -0.85760 -3.02204 1.23223 -2.99926 1.11949 -0.90942 1.24335 -0.92108 -2.95000 0.63862 -2.56957 2.79327 -0.41492 -1.44621 1.62878 -0.25442 2.89107 2.96744 -0.17025 -0.08419 3.05362 3.12230 -0.02306 -3.06038 0.07040 0.01282 -3.13958 -3.12945 0.00208 0.01598 -3.13568 0.00511 -3.14024 -3.12562 0.01221 0.00166 3.13778 -3.12979 0.00633 -0.01236 3.13472 3.13300 -0.00311 -0.00001 0.00003 0.00006 0.00004 0.00003 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00003 0.00004 0.00005 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00006 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00011 0.00004 0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00009 -0.00008 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00011 -0.00009 -0.00161 -0.00169 -0.00167 0.00008 0.00004 0.00005 0.00172 0.00168 0.00169 0.00055 0.00103 -0.00125 -0.00076 -0.00004 -0.00013 -0.00010 -0.00010 -0.00019 -0.00015 -0.00009 -0.00018 -0.00014 -0.00010 -0.00016 -0.00016 -0.00004 -0.00011 -0.00010 0.00001 -0.00006 -0.00005 0.00006 0.00007 0.00013 0.00007 0.00008 0.00014 0.00016 0.00017 0.00023 0.00115 0.00106 0.00128 0.00067 0.00058 0.00080 -0.00036 0.00010 0.00013 0.00059 -0.00111 -0.00075 -0.00092 -0.00100 -0.00065 -0.00081 -0.00116 -0.00080 -0.00097 0.00074 0.00049 0.00036 0.00011 0.00071 0.00046 -0.00051 -0.00052 -0.00097 -0.00099 -0.00001 0.00000 0.00022 0.00023 -0.00008 0.00002 -0.00033 -0.00023 -0.00002 -0.00027 -0.00003 -0.00028 0.00023 0.00006 0.00012 -0.00005 -0.00007 -0.00021 0.00018 0.00003 -0.00002 0.00012 0.00015 0.00029 2.79465 2.80201 2.62449 2.92265 2.10078 2.09359 2.92475 2.10139 2.08868 2.92901 2.08417 2.08918 2.08462 2.08915 2.88848 2.62231 2.92062 2.08849 2.09901 2.87417 2.08989 2.10113 2.76457 2.07031 2.70827 2.66296 2.69173 2.67806 2.07480 2.66676 2.07401 2.67381 2.07058 2.07199 1.95758 2.13418 2.19138 1.81541 1.93272 1.92930 1.95042 1.96259 1.87430 1.80587 1.94455 1.94742 1.93236 1.95358 1.88082 1.80282 1.96046 1.92012 1.97173 1.92117 1.88686 1.80228 1.95864 1.91813 1.97455 1.92086 1.88846 2.05633 2.14990 2.07567 1.94167 1.93577 1.89750 1.90474 1.91576 1.86688 1.96074 1.91810 1.88606 1.93569 1.89491 1.86498 2.12390 2.10473 2.05177 2.04726 2.13822 2.09576 2.09463 2.12243 2.06613 2.11220 2.08112 2.08982 2.11329 2.07860 2.09125 2.08119 2.10009 2.10190 2.09757 2.09134 2.09426 0.17235 -1.92540 2.28277 -2.97881 1.20663 -0.86839 0.23490 -1.84185 2.33824 -2.89675 1.30968 -0.79341 3.11620 -0.08044 -0.03629 3.05027 -0.50711 -2.63716 1.54330 1.57864 -0.55140 -2.65414 -2.59508 1.55806 -0.54467 -0.54304 -2.67518 1.50582 1.54211 -0.59004 -2.69222 -2.64220 1.50885 -0.59334 0.65164 2.77308 -1.39530 2.77411 -1.38763 0.72717 -1.39803 0.72341 2.83822 -2.62843 -0.50485 1.54312 0.56579 2.68937 -1.54585 -3.09715 -0.03776 -0.01117 3.04822 -0.85871 -3.02279 1.23131 -3.00026 1.11885 -0.91024 1.24219 -0.92189 -2.95097 0.63936 -2.56908 2.79363 -0.41481 -1.44551 1.62924 -0.25493 2.89055 2.96647 -0.17123 -0.08421 3.05362 3.12252 -0.02283 -3.06046 0.07042 0.01248 -3.13982 -3.12947 0.00181 0.01595 -3.13596 0.00534 -3.14019 -3.12549 0.01217 0.00159 3.13757 -3.12962 0.00636 -0.01238 3.13484 3.13315 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.003207 0.000731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.990958e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 2 3 6 4 16 17 5 18 19 5 20 21 22 23 7 9 8 24 25 10 26 27 11 28 11 12 13 14 29 15 30 15 31 32 1.4789 1.4827 1.3888 1.5465 1.1117 1.1079 1.5477 1.112 1.1053 1.55 1.1029 1.1055 1.1031 1.1055 1.5286 1.3876 1.5454 1.1051 1.1108 1.521 1.1059 1.1119 1.4629 1.0956 1.4332 1.4092 1.4245 1.4171 1.0979 1.4111 1.0975 1.415 1.0957 1.0964 -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 = 0.0001|-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 2 2 3 1 1 1 4 4 16 1 1 1 5 5 18 2 2 2 5 5 20 3 3 3 4 4 22 1 1 7 6 6 6 8 8 24 7 7 7 10 10 26 6 6 11 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 6 6 4 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 7 9 9 8 24 25 24 25 25 10 26 27 26 27 27 11 28 28 11 12 12 10 13 13 14 29 29 15 30 30 15 31 31 14 32 32 112.1627 122.2829 125.5526 104.0138 110.7423 110.5375 111.7455 112.4531 107.3893 103.4679 111.4127 111.5845 110.7152 111.9308 107.7613 103.2945 112.3272 110.0192 112.9665 110.0755 108.1076 103.2663 112.2221 109.9021 113.1287 110.0578 108.2003 117.8188 123.1662 118.9402 111.2578 110.9126 108.7149 109.1322 109.7686 106.9555 112.3619 109.9033 108.0615 110.9094 108.5531 106.8465 121.6895 120.5803 117.5684 117.3036 122.5068 120.0795 120.0193 121.6037 118.3766 121.0205 119.2353 119.7413 121.0835 119.0899 119.824 119.242 120.3276 120.4301 120.1845 119.8238 119.991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 3 6 6 6 2 2 2 6 6 6 2 2 3 3 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 1 1 1 9 9 9 1 1 7 7 6 6 6 24 24 24 25 25 25 7 7 26 26 27 27 6 6 28 28 8 8 12 12 8 8 11 11 9 9 10 10 10 10 29 29 11 11 30 30 12 12 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 16 17 4 16 17 5 18 19 5 18 19 7 9 7 9 5 20 21 5 20 21 5 20 21 4 22 23 4 22 23 4 22 23 3 22 23 3 22 23 3 22 23 8 24 25 8 24 25 11 28 11 28 10 26 27 10 26 27 10 26 27 11 12 11 12 11 12 10 13 10 13 9 13 9 13 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 9.877 -110.3107 130.7985 -170.5809 69.2314 -49.6594 13.4541 -105.5328 133.9684 -166.0701 74.9431 -45.5558 178.5135 -4.6675 -2.0077 174.8113 -29.053 -151.0904 88.43 90.4551 -31.5824 -152.0619 -148.682 89.2805 -31.199 -31.1083 -153.2672 86.2859 88.3587 -33.8002 -154.2471 -151.387 86.4541 -33.9928 37.333 158.8822 -79.9518 158.9406 -79.5101 41.6558 -80.1105 41.4388 162.6048 -150.6635 -28.9862 88.3411 32.3791 154.0563 -88.6164 -177.4327 -2.169 -0.6476 174.6162 -49.1371 -173.1499 70.6016 -171.845 64.1423 -52.1062 71.2385 -52.7742 -169.0227 36.5905 -147.2255 160.0427 -23.7733 -82.8619 93.3221 -14.5775 165.646 170.022 -9.7545 -4.824 174.9597 178.8948 -1.3215 -175.3469 4.0337 0.7345 -179.885 -179.3043 0.119 0.9156 -179.6611 0.2928 -179.9227 -179.0847 0.6998 0.0952 179.7816 -179.3239 0.3625 -0.708 179.6061 179.5078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.458778 0.000000 1.458887 2.409836 0.000000 2.352619 1.525691 2.381931 0.000000 2.352443 2.381885 1.525556 1.519771 0.000000 1.358409 2.491619 2.491479 3.664739 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15905 0.83114 0.81351 0.68379 0.96975 0.93974 1.21450 0.06750 0.05793 0.40878 1.17426 0.81425 0.73466 0.60966 0.87300 0.83173 0.95715 0.07689 0.08724 0.23333 1.17427 0.81424 0.73462 0.61346 0.83060 0.87504 0.95405 0.05604 0.10826 0.23602 1.17423 0.81422 0.72472 0.61823 0.87703 0.89248 0.91859 0.10961 0.14174 0.19369 1.17423 0.81421 0.72467 0.61955 0.89564 0.87317 0.91944 0.14629 0.10689 0.19567 1.17433 0.81406 0.76414 0.23855 0.86088 0.93749 0.80013 -0.08229 -0.11686 0.16718 1.17419 0.81416 0.72173 0.64948 0.89992 0.87924 0.92315 0.12701 0.13694 0.21936 1.17421 0.81415 0.72155 0.65988 0.87192 0.90590 0.91987 0.12471 0.17813 0.21937 1.17415 0.81402 0.72797 0.57795 0.89890 0.92236 0.87200 0.10945 0.20493 0.31724 1.17431 0.81384 0.75260 0.38366 0.92153 0.90598 0.78551 -0.09177 -0.17179 0.19431 1.17433 0.81377 0.75502 0.43598 0.92216 0.92802 0.77078 -0.08770 -0.25429 0.19039 1.17434 0.81400 0.75097 0.53228 0.92825 0.93507 0.77314 0.06001 0.21033 0.25717 1.17432 0.81401 0.74969 0.53078 0.92799 0.93226 0.78206 0.08690 0.18789 0.26235 1.17435 0.81414 0.75197 0.50195 0.93697 0.91808 0.78041 0.15409 -0.02741 0.25286 1.17437 0.81411 0.75293 0.51654 0.93204 0.93026 0.76541 0.06127 0.06831 0.24759 0.51936 0.25793 0.51930 0.24848 0.52127 0.26053 0.52124 0.24175 0.51797 0.24684 0.51817 0.25701 0.51805 0.24757 0.51798 0.25681 0.52030 0.24721 0.51558 0.24618 0.51766 0.26227 0.51568 0.25564 0.52161 0.23924 0.52256 0.24409 0.52191 0.24562 0.52190 0.25475 0.52227 0.25437 -4.3557 -0.9014 -0.0110 4.4480 -80.2496 -82.1248 -93.1537 -1.3265 -0.0431 -0.2544 4.9265 3.0512 -7.9777 -1.3265 -0.0431 -0.2544 -9.9463 6.7552 0.1939 10.7705 2.3799 -1.5301 -7.2655 -2.6110 -0.5744 -2.3105 -4282.5485 -821.4500 -164.3230 3.3434 -12.9686 6.0327 -3.0429 3.6131 1.3294 -847.8263 -826.9387 -173.8500 -14.6249 -2.7609 -2.5834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478893 0.000000 1.482720 2.457638 0.000000 2.384653 1.546530 2.428696 0.000000 2.379616 2.428292 1.547650 1.549968 0.000000 1.388801 2.511944 2.553796 3.720339 3.724153 0.000000 2.499327 3.890246 2.968181 4.841226 4.437259 1.528555 0.000000 3.762816 4.994178 4.400619 6.081588 5.870403 2.537294 1.545446 0.000000 2.441901 2.940791 3.828301 4.418935 4.771077 1.387637 2.512924 2.866088 0.000000 4.311636 5.271758 5.292722 6.603606 6.615161 2.925621 2.547616 1.520973 2.508339 0.000000 3.780831 4.403661 5.040469 5.873646 6.132585 2.489637 2.897303 2.523313 1.462882 1.433166 0.000000 5.715418 6.649113 6.662952 8.006206 8.004858 4.327634 3.811373 2.569594 3.797945 1.409185 2.462563 0.000000 4.949451 5.288295 6.297381 6.823827 7.242048 3.778252 4.298164 3.828307 2.520537 2.454289 1.424457 2.816794 0.000000 6.544350 7.261428 7.653188 8.721600 8.876602 5.177657 4.962198 3.868908 4.320730 2.460149 2.857958 1.417127 2.449714 0.000000 6.214820 6.667814 7.488326 8.192912 8.533697 4.948676 5.150737 4.352506 3.814191 2.834681 2.468976 2.443233 1.411109 1.414954 0.000000 2.141821 1.111652 3.141930 2.213910 2.953739 2.903199 4.313709 5.421202 3.033597 5.460169 4.426299 6.771863 5.103026 7.227291 6.495437 0.000000 2.136377 1.107877 3.273140 2.219889 3.372425 2.772436 4.218869 5.035578 2.834797 5.182073 4.226987 6.514712 4.995482 7.036135 6.372415 1.788659 0.000000 2.153807 3.113324 1.111998 2.922761 2.202105 3.001703 3.148545 4.384555 4.301909 5.486647 5.419486 6.828613 6.749739 7.922380 7.879755 3.998508 3.672343 0.000000 2.150780 3.297824 1.105280 3.377479 2.212380 2.824828 2.795492 4.314504 4.142824 5.255156 5.172406 6.545009 6.447515 7.587335 7.538630 3.739469 4.182045 1.791102 0.000000 3.325925 2.214500 3.407271 1.102875 2.225476 4.613279 5.813473 7.062546 5.142849 7.462772 6.603320 8.847417 7.410516 9.458395 8.808614 2.442134 2.787202 3.975358 4.238578 0.000000 2.875547 2.187362 2.833620 1.105529 2.191111 4.121370 5.162744 6.264408 4.827564 6.890062 6.243384 8.287746 7.233988 9.053130 8.578256 3.082371 2.412784 2.907548 3.899986 1.787855 0.000000 3.330027 3.407846 2.214365 2.227655 1.103108 4.643177 5.177719 6.587916 5.764132 7.478827 7.102199 8.862169 8.262536 9.809403 9.535112 4.005016 4.233406 2.433193 2.760027 2.740552 2.471952 0.000000 2.848735 2.831673 2.186828 2.190866 1.105504 4.078070 4.780600 6.281881 5.034052 6.902017 6.356222 8.253155 7.375762 9.053345 8.658241 2.944167 3.902100 3.078941 2.413512 2.469984 3.089363 1.789072 0.000000 2.639482 4.095909 2.579855 4.724695 4.127349 2.182597 1.105131 2.174686 3.395049 3.486819 3.923527 4.682378 5.342595 5.922816 6.189364 4.710447 4.483538 2.439645 2.394866 5.767416 4.907346 4.667803 4.615159 0.000000 2.992851 4.353897 3.298150 5.276226 4.669118 2.158667 1.110767 2.187102 3.009166 2.893847 3.253938 3.979021 4.521102 5.067419 5.285491 4.555539 4.864161 3.702395 2.776912 6.159270 5.773913 5.433063 4.769776 1.780757 0.000000 4.628977 5.955373 5.027128 6.945712 6.550041 3.490458 2.185198 1.105897 3.914352 2.176460 3.432618 2.716093 4.618040 4.123819 4.893878 6.374246 6.078674 4.938734 4.751728 7.947095 7.129396 7.183633 6.923567 2.538042 2.477471 0.000000 3.916734 5.043267 4.544196 6.047681 5.986281 2.849818 2.165694 1.111893 3.162794 2.150781 2.968358 3.097796 4.226908 4.330172 4.776411 5.644224 4.903218 4.301460 4.676802 7.068939 6.034834 6.620417 6.569559 2.434135 3.084447 1.781021 0.000000 2.713937 2.616404 4.192370 4.159464 4.811991 2.161619 3.521160 3.946736 1.095553 3.475103 2.196294 4.652818 2.733386 4.931145 4.138407 2.497911 2.328769 4.754723 4.658263 4.698953 4.608268 5.843874 5.025058 4.314293 3.965982 5.005882 4.138357 0.000000 6.334503 7.403454 7.107587 8.671402 8.537345 4.974532 4.156465 2.782878 4.674787 2.168532 3.453640 1.097929 3.914691 2.181151 3.438775 7.607122 7.315081 7.162828 6.901074 9.573141 8.905052 9.317011 8.817871 4.860356 4.283273 2.495539 3.260582 5.608483 0.000000 5.060629 5.092744 6.488707 6.635759 7.225381 4.103129 4.929947 4.700321 2.739722 3.448746 2.180323 3.914310 1.097525 3.442646 2.176297 4.755042 4.738236 7.031559 6.734952 7.078960 7.090095 8.280180 7.303317 5.951255 5.149373 5.572872 5.039847 2.499381 5.012213 0.000000 7.621366 8.356976 8.694204 9.814715 9.944208 6.247271 5.928783 4.752076 5.416340 3.450899 3.953613 2.185594 3.444441 1.095677 2.184730 8.310989 8.123113 8.937334 8.582980 10.553188 10.137814 10.866332 10.108803 6.850493 5.979392 4.828396 5.185713 6.010768 2.515087 4.349686 0.000000 7.117416 7.428238 8.438990 8.971283 9.399108 5.911369 6.211876 5.448474 4.693887 3.931111 3.458303 3.439452 2.175398 2.180658 1.096441 7.159189 7.084596 8.873914 8.510600 9.503708 9.377774 10.427102 9.477314 7.261303 6.310270 5.974994 5.843644 4.833461 4.348222 2.502254 2.517977 0.000000 1.7430088 0.2974107 0.2601265 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7112 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.23D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -597.310635693496 -597.398996947854 -0.088361254358 -597.565240429234 -0.166243481380 -597.301311098625 0.263929330609 -597.572185837444 -0.270874738819 -597.602532782070 -0.030346944626 -597.602707866824 -0.000175084754 -597.602715326229 -0.000007459405 -597.602719578601 -0.000004252372 -597.602918324933 -0.000198746332 -597.602918443040 -0.000000118107 -597.602918500909 -0.000000057870 -597.602918710510 -0.000000209601 -597.602918716289 -0.000000005779 -597.602918716636 -0.000000000346 -597.602918716729 -0.000000000093 -597.602918716722 0.000000000006 -597.602918717 17 5.953726517983e+02 -3.287527523080e+03 1.144749616776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71365449e+00 -3.54646543e-01 -4.31267433e-03 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016296506 0.000874693 -0.001305398 -0.001538530 0.005803613 0.002071682 -0.005725320 -0.006129542 -0.003086258 -0.006112599 0.005413857 0.003553654 -0.007956122 -0.003143587 -0.003559629 -0.005485776 -0.022903185 0.004656109 0.004357794 -0.005914970 0.001168737 -0.000623149 0.006043734 -0.003529193 0.032193416 0.019631737 0.002291826 0.008540698 -0.014024917 -0.000178579 -0.025141148 0.005771286 0.001072837 -0.003463035 -0.004654940 -0.000767926 0.006779170 0.009347924 -0.000712687 0.016218861 -0.002982290 0.000102202 0.004291150 0.010961512 -0.000939633 0.003154159 0.008286338 -0.006033086 0.007874128 0.003593902 0.003377360 -0.001148562 -0.009054976 0.006074340 0.004259474 -0.005554141 -0.002461050 -0.003492090 0.005149022 -0.000763462 -0.000962271 -0.000039427 0.006002077 -0.004896547 -0.004023184 0.000860784 -0.001009605 0.000465295 -0.005862686 -0.008142109 -0.001323317 0.000198583 -0.000032524 -0.002039639 -0.007522976 0.002617699 -0.005522568 -0.000155905 -0.002606426 -0.002019189 0.007871301 -0.003584820 0.006240849 -0.001116534 0.000870971 -0.007389254 0.000383425 -0.004515680 0.005139325 -0.000476573 0.006988137 -0.001226596 -0.000329981 0.004587162 0.005222636 -0.000883361 0.032193416 0.007360344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.613767546248 -597.613784886490 -0.000017340243 -597.613784185141 0.000000701350 -597.613785060667 -0.000000875526 -597.613785073867 -0.000000013201 -597.613785077392 -0.000000003525 -597.613785077931 -0.000000000539 -597.613785077941 -0.000000000010 -597.613785077954 -0.000000000013 -597.613785078 9 5.944106584717e+02 -3.261641294050e+03 1.132380821648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 402653184 MDV= 257682085 LenX= 257682085 LenY= 257647788 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15913 0.83113 0.81267 0.71265 0.95317 0.93396 1.20025 0.08728 0.07094 0.41516 1.17432 0.81426 0.73334 0.63079 0.86872 0.81595 0.94724 0.08167 0.08604 0.22410 1.17434 0.81427 0.73366 0.63077 0.81726 0.86746 0.94340 0.06311 0.11210 0.22446 1.17429 0.81424 0.72339 0.63847 0.86500 0.88599 0.91047 0.11134 0.14847 0.18661 1.17429 0.81423 0.72410 0.63708 0.88808 0.86028 0.91137 0.14764 0.11088 0.18902 1.17442 0.81411 0.76283 0.29177 0.83924 0.92513 0.78786 -0.08286 -0.11070 0.18160 1.17424 0.81418 0.72062 0.66684 0.89310 0.87100 0.91529 0.12868 0.13901 0.21659 1.17425 0.81416 0.71982 0.68177 0.86567 0.90234 0.90790 0.12648 0.18938 0.20478 1.17421 0.81407 0.72813 0.59709 0.89140 0.91040 0.86362 0.08673 0.19486 0.32652 1.17436 0.81387 0.75136 0.41137 0.91327 0.89321 0.78317 -0.09707 -0.17756 0.19325 1.17437 0.81381 0.75370 0.46233 0.91482 0.91702 0.76644 -0.10053 -0.26510 0.19316 1.17438 0.81403 0.75007 0.55144 0.91777 0.92694 0.77053 0.06900 0.20293 0.26146 1.17436 0.81404 0.74883 0.54850 0.91695 0.92151 0.77898 0.09034 0.17902 0.26624 1.17439 0.81419 0.75121 0.52105 0.92710 0.90527 0.77740 0.14932 -0.02173 0.25818 1.17441 0.81415 0.75271 0.52942 0.92144 0.92129 0.76202 0.05846 0.06825 0.25148 0.51334 0.26864 0.51404 0.25180 0.51461 0.27119 0.51674 0.24820 0.51390 0.25647 0.51428 0.26340 0.51383 0.25779 0.51397 0.26212 0.51616 0.25786 0.50945 0.25798 0.51391 0.26838 0.50894 0.27091 0.51741 0.24853 0.51746 0.25677 0.51744 0.25862 0.51694 0.26435 0.51738 0.26526 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.176340 -0.376427 -0.380825 -0.458264 -0.456977 0.416604 -0.539563 -0.586563 -0.587014 0.340778 0.369976 -0.438534 -0.438769 -0.256379 -0.253628 0.218020 0.234154 0.214207 0.235056 0.229632 0.222316 0.228382 0.223904 0.225982 0.232565 0.217707 0.220148 0.234062 0.225776 0.223942 0.218711 0.217361 0.00000 -1.78849510e+00 -3.36457921e-01 -3.37470960e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5459 -0.8552 -0.0858 4.6264 -79.8222 -82.1911 -93.8259 -1.1972 -0.2213 -0.3635 5.4575 3.0886 -8.5462 -1.1972 -0.2213 -0.3635 -14.4553 7.9176 0.0373 9.4022 1.8379 -3.7507 -8.0878 -1.9181 -1.2446 -3.1413 -4375.8999 -832.8101 -177.2884 3.4567 -15.2660 1.9528 -3.9034 14.3785 4.2972 -867.0017 -853.9056 -180.0928 -14.1749 -0.2238 -3.7665 0 -597.6137851 5.243E-9 2.818E-5 4.0575498,2.2963245,-6.3538743,-0.8901016,-0.1645637,-0.2702795 C01 [X(C14H17N1)] -1.7884951 -0.3364579 -0.0337471 @ -0.000042431 -0.000024980 0.000092315 0.000026933 -0.000019034 -0.000001561 -0.000009815 -0.000025425 -0.000017279 -0.000043377 -0.000013738 -0.000024191 -0.000029817 0.000030655 0.000017918 0.000025906 0.000004176 -0.000060383 0.000006079 0.000061615 -0.000055227 0.000043249 0.000030190 0.000101261 -0.000010668 -0.000018000 -0.000011264 -0.000030434 0.000003366 -0.000058653 0.000060557 0.000015192 0.000006816 -0.000035192 -0.000011118 0.000020977 -0.000080105 -0.000013756 0.000022193 -0.000003081 0.000041944 -0.000023845 0.000061391 -0.000019673 0.000012943 0.000023104 0.000017155 -0.000017829 -0.000004011 0.000001807 0.000012433 -0.000003493 -0.000011015 0.000004653 0.000019081 -0.000005230 -0.000003569 -0.000006432 0.000013958 0.000005183 0.000011657 -0.000013857 0.000021569 -0.000014166 -0.000016251 -0.000000098 0.000007203 0.000005029 -0.000019606 -0.000035477 -0.000025707 0.000016536 0.000005916 0.000009830 -0.000000229 0.000006891 -0.000023430 -0.000023827 -0.000004913 -0.000013825 -0.000020126 0.000021522 0.000016080 0.000015134 0.000010084 -0.000007345 -0.000005460 0.000001143 0.000003677 -0.000005910 0.000017845 -0.000002106 0.000005129 0.000004852 0.000009815 -0.000006004 182.15649999999994 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000088889 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10015.inp" -scrdir="/scratch/" chk=000088889-Freq.chk nprocshared=8 mem=31GB #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 000088889 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000104 0.000028 0.008506 0.002182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.813197e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.2360640522 184 428 184 54 54 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 32 32 32 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.478893 0.000000 1.482720 2.457638 0.000000 2.384653 1.546529 2.428696 0.000000 2.379616 2.428291 1.547650 1.549968 0.000000 1.388801 2.511944 2.553796 3.720339 3.724153 0.000000 2.499326 3.890246 2.968181 4.841225 4.437258 1.528556 0.000000 3.762816 4.994178 4.400619 6.081588 5.870403 2.537294 1.545447 0.000000 2.441901 2.940791 3.828301 4.418934 4.771076 1.387637 2.512925 2.866089 0.000000 4.311635 5.271758 5.292721 6.603605 6.615161 2.925620 2.547615 1.520972 2.508340 0.000000 3.780831 4.403661 5.040469 5.873646 6.132585 2.489637 2.897304 2.523312 1.462882 1.433167 0.000000 5.715418 6.649113 6.662952 8.006205 8.004858 4.327634 3.811374 2.569594 3.797945 1.409186 2.462563 0.000000 4.949451 5.288295 6.297380 6.823826 7.242047 3.778252 4.298164 3.828306 2.520537 2.454289 1.424456 2.816794 0.000000 6.544349 7.261428 7.653188 8.721600 8.876602 5.177657 4.962199 3.868907 4.320730 2.460150 2.857958 1.417127 2.449714 0.000000 6.214819 6.667815 7.488325 8.192912 8.533696 4.948676 5.150737 4.352506 3.814191 2.834682 2.468976 2.443233 1.411108 1.414954 0.000000 2.141821 1.111652 3.141930 2.213911 2.953739 2.903198 4.313709 5.421202 3.033596 5.460168 4.426298 6.771862 5.103026 7.227291 6.495436 0.000000 2.136377 1.107877 3.273140 2.219889 3.372425 2.772435 4.218868 5.035578 2.834796 5.182072 4.226987 6.514712 4.995482 7.036136 6.372415 1.788659 0.000000 2.153807 3.113323 1.111998 2.922760 2.202105 3.001703 3.148544 4.384555 4.301909 5.486646 5.419486 6.828613 6.749739 7.922380 7.879755 3.998507 3.672343 0.000000 2.150780 3.297824 1.105280 3.377479 2.212380 2.824828 2.795492 4.314505 4.142824 5.255155 5.172407 6.545009 6.447515 7.587335 7.538630 3.739468 4.182045 1.791102 0.000000 3.325925 2.214499 3.407271 1.102875 2.225476 4.613278 5.813472 7.062546 5.142848 7.462771 6.603320 8.847417 7.410515 9.458395 8.808614 2.442134 2.787202 3.975357 4.238577 0.000000 2.875547 2.187362 2.833620 1.105529 2.191112 4.121370 5.162744 6.264408 4.827563 6.890062 6.243384 8.287746 7.233988 9.053131 8.578256 3.082372 2.412784 2.907548 3.899986 1.787855 0.000000 3.330027 3.407846 2.214364 2.227655 1.103109 4.643176 5.177718 6.587915 5.764131 7.478826 7.102199 8.862169 8.262535 9.809403 9.535111 4.005015 4.233406 2.433193 2.760026 2.740552 2.471951 0.000000 2.848735 2.831673 2.186828 2.190866 1.105504 4.078070 4.780600 6.281881 5.034052 6.902016 6.356222 8.253155 7.375762 9.053345 8.658241 2.944167 3.902099 3.078941 2.413511 2.469984 3.089363 1.789073 0.000000 2.639482 4.095909 2.579855 4.724695 4.127349 2.182597 1.105130 2.174686 3.395049 3.486818 3.923527 4.682378 5.342594 5.922816 6.189363 4.710447 4.483538 2.439646 2.394866 5.767415 4.907346 4.667802 4.615158 0.000000 2.992851 4.353898 3.298150 5.276226 4.669118 2.158667 1.110767 2.187101 3.009166 2.893846 3.253938 3.979021 4.521101 5.067419 5.285491 4.555539 4.864161 3.702395 2.776913 6.159270 5.773913 5.433063 4.769777 1.780756 0.000000 4.628976 5.955373 5.027128 6.945712 6.550041 3.490458 2.185197 1.105897 3.914352 2.176460 3.432618 2.716093 4.618039 4.123819 4.893878 6.374245 6.078673 4.938733 4.751729 7.947094 7.129396 7.183633 6.923567 2.538042 2.477470 0.000000 3.916734 5.043268 4.544196 6.047681 5.986281 2.849818 2.165694 1.111893 3.162795 2.150780 2.968358 3.097796 4.226908 4.330171 4.776411 5.644224 4.903218 4.301461 4.676802 7.068939 6.034834 6.620417 6.569559 2.434135 3.084447 1.781021 0.000000 2.713937 2.616404 4.192370 4.159464 4.811991 2.161618 3.521160 3.946736 1.095552 3.475102 2.196293 4.652818 2.733385 4.931145 4.138407 2.497911 2.328769 4.754723 4.658263 4.698953 4.608268 5.843874 5.025058 4.314292 3.965982 5.005881 4.138357 0.000000 6.334502 7.403454 7.107586 8.671402 8.537344 4.974532 4.156465 2.782878 4.674787 2.168532 3.453640 1.097928 3.914690 2.181151 3.438775 7.607122 7.315081 7.162827 6.901073 9.573140 8.905051 9.317010 8.817870 4.860355 4.283272 2.495539 3.260581 5.608482 0.000000 5.060629 5.092745 6.488707 6.635759 7.225380 4.103129 4.929948 4.700321 2.739722 3.448747 2.180323 3.914310 1.097526 3.442646 2.176297 4.755042 4.738236 7.031559 6.734952 7.078959 7.090095 8.280180 7.303317 5.951255 5.149374 5.572872 5.039847 2.499381 5.012213 0.000000 7.621366 8.356977 8.694204 9.814715 9.944208 6.247271 5.928784 4.752075 5.416340 3.450899 3.953613 2.185594 3.444441 1.095677 2.184731 8.310989 8.123113 8.937334 8.582980 10.553188 10.137814 10.866332 10.108803 6.850493 5.979392 4.828396 5.185712 6.010768 2.515087 4.349687 0.000000 7.117416 7.428238 8.438990 8.971283 9.399107 5.911368 6.211876 5.448473 4.693887 3.931111 3.458303 3.439452 2.175398 2.180657 1.096440 7.159189 7.084595 8.873913 8.510600 9.503708 9.377774 10.427101 9.477314 7.261302 6.310270 5.974994 5.843644 4.833460 4.348221 2.502254 2.517977 0.000000 C14H17N 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 0 182.15649999999994 AuxInfo=1/0/N:14,15,4,5,12,13,8,7,2,3,9,10,11,6,1/E:(3,4)(9,10)/CRV:1.3,2.3,5.3,6.3,11.3,12.3,13.3,14.3/rA:32NCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s6;s7;s6;s8;s9s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7430089 0.2974107 0.2601265 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= 7750 NPrTT= 39147 LenC2= 7112 LenP2D= 23869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.23D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -597.342768929267 -597.411348668301 -0.068579739033 -597.560047332988 -0.148698664688 -597.164275838550 0.395771494438 -597.566881725536 -0.402605886986 -597.612950110565 -0.046068385029 -597.613499248885 -0.000549138319 -597.613547924942 -0.000048676057 -597.613557106290 -0.000009181349 -597.613786482878 -0.000229376588 -597.613786093184 0.000000389694 -597.613786855614 -0.000000762431 -597.613786932750 -0.000000077136 -597.613786957003 -0.000000024253 -597.613786958239 -0.000000001235 -597.613786958346 -0.000000000107 -597.613786958375 -0.000000000029 -597.613786958 17 5.944106586246e+02 -3.261641365389e+03 1.132380855753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137496. IVT= 123066 IEndB= 123066 NGot= 4160749568 MDV= 4015777793 LenX= 4015777793 LenY= 4015743496 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023839. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.09D-15 1.01D-09 XBig12= 7.21D+02 2.29D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.09D-15 1.01D-09 XBig12= 1.73D+02 2.08D+00. 96 vectors produced by pass 2 Test12= 7.09D-15 1.01D-09 XBig12= 6.66D-01 6.44D-02. 96 vectors produced by pass 3 Test12= 7.09D-15 1.01D-09 XBig12= 1.87D-04 1.16D-03. 52 vectors produced by pass 4 Test12= 7.09D-15 1.01D-09 XBig12= 1.41D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 7.09D-15 1.01D-09 XBig12= 1.10D-12 7.84D-08. 2 vectors produced by pass 6 Test12= 7.09D-15 1.01D-09 XBig12= 6.42D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 441 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.076 9.935 151.646 3.175 2.205 89.225 478.722 35.004 293.831 8.838 7.786 148.671 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1260.100S 2017-06-15T21:18:03.000+02:00 -14.01542 -9.93717 -9.93154 -9.93127 -9.90957 -9.90823 -9.89932 -9.89120 -9.89097 -9.88743 -9.88172 -9.88125 -9.87893 -9.87758 -9.86728 -0.87040 -0.76741 -0.73848 -0.70405 -0.67928 -0.66936 -0.64599 -0.62659 -0.56737 -0.56069 -0.53390 -0.51589 -0.51079 -0.47916 -0.45217 -0.43951 -0.43029 -0.40753 -0.38940 -0.38739 -0.38030 -0.37490 -0.36457 -0.35677 -0.34416 -0.34216 -0.33449 -0.32337 -0.31489 -0.31237 -0.30055 -0.29742 -0.29482 -0.27356 -0.26527 -0.25351 -0.21305 -0.19619 -0.13712 -0.02760 -0.01222 0.03986 0.06857 0.08166 0.08785 0.09102 0.10565 0.11188 0.11423 0.12460 0.12753 0.13351 0.14045 0.15035 0.15455 0.15992 0.16044 0.17491 0.18057 0.18188 0.18291 0.18989 0.19253 0.19765 0.20691 0.21216 0.22390 0.23344 0.24268 0.24816 0.25591 0.26726 0.27252 0.27946 0.28613 0.29031 0.29943 0.30997 0.31600 0.31833 0.32904 0.34274 0.35575 0.36294 0.36439 0.36841 0.37330 0.38243 0.38515 0.39183 0.39404 0.39893 0.40214 0.40906 0.42235 0.43183 0.43871 0.44667 0.45507 0.46769 0.47537 0.48882 0.49427 0.51445 0.52413 0.52812 0.54932 0.55465 0.57178 0.58599 0.59699 0.61477 0.62562 0.65144 0.67536 0.70065 0.74550 0.75602 0.77750 0.79414 0.81304 0.87664 0.88549 0.89064 0.92523 0.93166 0.94809 0.96260 0.97660 0.99190 1.00906 1.00991 1.02613 1.03986 1.05897 1.07588 1.09384 1.10790 1.11525 1.14518 1.15970 1.18415 1.19810 1.21925 1.22703 1.24209 1.26637 1.30243 1.32085 1.38708 1.39985 1.44100 1.48507 1.56839 22.33207 22.49621 22.51111 22.56449 22.58599 22.60756 22.61592 22.62650 22.65578 22.69237 22.70526 22.73028 22.78670 22.81686 31.55954 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.176347 -0.376425 -0.380812 -0.458259 -0.456990 0.416616 -0.539570 -0.586557 -0.587022 0.340774 0.369975 -0.438532 -0.438769 -0.256382 -0.253625 0.218019 0.234155 0.214204 0.235054 0.229632 0.222315 0.228385 0.223906 0.225983 0.232566 0.217707 0.220149 0.234061 0.225775 0.223944 0.218712 0.217359 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 N C C C C C C C C C C C C C C -0.176347 0.075748 0.068445 -0.006312 -0.004699 0.416616 -0.081021 -0.148701 -0.352960 0.340774 0.369975 -0.212757 -0.214825 -0.037670 -0.036266 0.00000 1.78708504e+00 3.43002967e-01 -4.17495732e-02 2.66075583e+02 9.93499912e+00 1.51645764e+02 3.17515693e+00 2.20490791e+00 8.92246691e+01 -8.7068 -0.0008 -0.0006 0.0005 6.3237 18.6961 49.2105 73.1781 101.8475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.1149 72.8496 101.8461 136.0532 157.3611 186.6438 225.2249 244.5197 281.8973 303.2400 326.9285 412.9709 457.2325 470.0553 522.3909 550.3526 558.3903 572.4843 594.5778 687.1748 733.7647 742.3508 753.0569 770.8586 807.8227 832.2565 862.5867 868.1453 873.9525 917.1348 921.1468 926.0260 934.8612 941.3620 971.2666 986.2166 1018.6898 1035.2257 1042.2688 1063.2639 1108.8440 1119.6322 1146.8638 1163.5814 1168.4347 1170.5828 1178.4009 1206.8236 1211.1116 1222.0661 1228.5385 1242.2038 1278.8700 1306.0241 1312.9618 1314.9540 1329.9010 1338.8646 1345.0280 1359.1786 1391.3925 1410.5721 1447.0550 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