Gaussian 09 GINC-KIMIK2032 CBGUSER 000200079 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10837.inp" -scrdir="/scratch/" chk=000200079.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000200079 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 16 14 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 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 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 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 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 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 10 4 8 10 10 30 5 6 18 7 19 20 11 21 9 22 23 9 24 25 26 27 12 13 14 28 15 29 16 17 16 31 32 33 34 35 1.4683 1.409 1.5019 1.4867 1.427 1.283 1.0156 1.538 1.5615 1.1171 1.5323 1.1066 1.1102 1.5049 1.1146 1.5332 1.107 1.1068 1.535 1.116 1.114 1.1085 1.1057 1.4025 1.3992 1.4022 1.0872 1.3982 1.0914 1.4055 1.4945 1.3957 1.0896 1.0878 1.1001 1.0985 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 6 4 4 8 10 2 2 2 5 5 6 4 4 4 7 7 19 1 1 1 4 4 11 5 5 5 9 9 22 2 2 2 9 9 24 7 7 7 8 8 26 1 1 2 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 14 14 14 33 33 34 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 8 10 10 30 5 6 18 6 18 18 7 19 20 19 20 20 4 11 21 11 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 28 28 15 29 29 16 17 17 16 31 31 15 32 32 33 34 35 34 35 35 110.3258 116.9798 108.0917 118.8135 119.2802 113.5 101.5063 107.1389 113.3968 110.1019 110.7827 111.5013 109.6522 109.9734 110.5445 109.46 105.539 104.3836 108.7048 104.3609 115.9622 111.407 111.1067 110.5982 110.2855 109.7136 110.1135 110.0225 106.0076 113.4531 108.6806 106.1978 110.6738 110.5094 107.0348 110.6321 110.1176 110.5137 109.8564 109.7709 105.8418 108.3839 122.4059 129.0202 118.6594 121.0432 120.2941 119.9508 120.2143 119.8345 119.627 119.6083 120.7606 119.6183 120.1387 120.2396 120.436 119.6848 119.8791 120.073 120.0014 119.9253 110.7453 112.3382 112.3384 107.0873 107.2252 106.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 10 10 10 6 6 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 30 30 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 21 21 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 13 13 6 6 12 12 11 11 28 28 11 11 29 29 12 12 17 17 12 12 12 16 16 16 13 13 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 6 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 4 11 21 2 3 5 6 18 5 6 18 9 24 25 9 24 25 1 3 1 3 1 2 7 19 20 7 19 20 7 19 20 1 11 21 1 11 21 1 11 21 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 28 14 28 15 29 15 29 16 17 16 17 16 31 16 31 15 32 15 32 33 34 35 33 34 35 14 32 14 32 11.7908 136.1219 -105.2493 5.3448 -179.2479 42.428 164.4608 -79.3264 -94.9012 27.1316 143.3443 -44.2 -167.7679 77.3822 88.4663 -35.1015 -149.9514 -21.2653 163.7265 -157.6852 27.3066 -2.9297 171.4576 -48.0074 -170.7722 73.6041 -163.1666 74.0686 -41.5551 72.0801 -50.6847 -166.3084 -23.0159 -142.5606 89.0434 99.0883 -20.4563 -148.8523 -136.5266 103.9288 -24.4673 56.6479 -65.3967 178.1962 178.9003 56.8558 -59.5514 -65.2608 172.6946 56.2875 167.2167 -12.1219 -75.618 105.0434 52.9252 -126.4134 -58.0352 63.5954 -179.8241 64.1102 -174.2592 -57.6786 -179.401 -57.7704 58.8101 51.2927 -70.4917 173.5174 173.7637 51.9793 -64.0115 -67.8469 170.3687 54.3778 -179.5297 0.2427 -0.1859 179.5864 179.4848 0.2171 0.1569 -179.1108 -0.0242 -179.3661 -179.7975 0.8607 0.0834 -179.8226 179.3425 -0.5636 0.2631 -179.9507 179.6042 -0.6095 87.7038 -152.6045 -32.1635 -91.6339 28.0578 148.4988 -0.294 179.9196 179.6119 -0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8845 LenP2D= 29332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.43D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00505 0.00573 0.00608 0.00801 0.00992 0.01396 0.01523 0.01563 0.02040 0.02045 0.02065 0.02083 0.02098 0.02119 0.02130 0.02210 0.02528 0.03023 0.03495 0.03855 0.04190 0.04269 0.04447 0.04776 0.04847 0.05063 0.05428 0.05598 0.05915 0.06583 0.06968 0.07154 0.07248 0.07830 0.07968 0.08019 0.08114 0.08595 0.09144 0.10375 0.12082 0.12923 0.14329 0.15470 0.15909 0.15994 0.15999 0.16000 0.16004 0.16026 0.16094 0.16507 0.17851 0.20851 0.22003 0.23069 0.23461 0.23965 0.24343 0.24922 0.25063 0.25646 0.26914 0.27676 0.28235 0.28572 0.30029 0.31657 0.31837 0.32011 0.32143 0.32198 0.32600 0.32766 0.32897 0.32937 0.32975 0.33062 0.33105 0.33243 0.33694 0.33858 0.33927 0.34599 0.34849 0.35054 0.35110 0.35341 0.39605 0.40675 0.41612 0.41723 0.44667 0.45045 0.45437 0.45950 0.47583 0.71945 RFO step: Lambda=-1.76487430D-07. 1 2 0.00107356 0.00000056 0.00000059 0.00000048 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 R36 R37 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 A64 A65 A66 A67 A68 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 D97 D98 D99 D100 D101 D102 D103 D104 2.82808 2.71276 2.79972 2.78194 2.63537 2.45186 1.95070 2.92367 2.96182 2.09424 2.92990 2.09016 2.09242 2.86223 2.09334 2.92896 2.09924 2.09019 2.92842 2.08355 2.09427 2.09251 2.09143 2.67668 2.67393 2.67827 2.07673 2.66802 2.06761 2.68121 2.87132 2.66992 2.07099 2.07295 2.09307 2.08651 2.08700 1.88889 2.07848 1.94547 2.12549 1.99011 1.93260 1.75307 1.91436 2.04551 1.90063 1.91153 1.91391 1.91579 1.91442 1.93508 1.91450 1.86967 1.80739 1.93117 1.86573 2.03340 1.89092 1.92533 1.94205 1.91060 1.91726 1.90848 1.92210 1.86158 1.93026 1.87016 1.89847 1.94741 1.91948 1.89665 1.93518 1.91311 1.92863 1.90123 1.91004 1.87444 1.88768 2.19441 2.20109 2.07851 2.12013 2.08443 2.12071 2.08465 2.07780 2.08871 2.08148 2.11249 2.06365 2.10960 2.10991 2.10292 2.08977 2.09045 2.10578 2.08481 2.09253 1.93947 1.94511 1.94794 1.87114 1.87194 1.88464 0.36719 2.55848 -1.62777 -0.09542 3.05211 0.89909 3.07239 -1.19900 -1.71966 0.45364 2.46544 -0.87272 -2.99876 1.23704 1.69049 -0.43555 -2.48294 -0.24426 2.89136 -2.84679 0.28884 -0.06926 3.07931 -0.91387 -3.04374 1.18965 -2.90976 1.24356 -0.80624 1.19240 -0.93747 -2.98727 -0.47623 -2.60042 1.50057 1.61746 -0.50672 -2.68892 -2.49016 1.66884 -0.51336 0.99760 -1.11387 3.13071 3.11590 1.00443 -1.03417 -1.10587 3.06584 1.02724 2.73047 -0.42754 -1.49509 1.63009 0.66957 -2.48844 -0.98352 1.11614 -3.10454 1.12919 -3.05434 -0.99183 -3.11384 -1.01418 1.04833 0.87621 -1.23051 3.00810 2.95613 0.84941 -1.19517 -1.22101 2.95546 0.91088 3.10560 -0.04458 -0.01992 3.11308 -3.11667 0.05895 0.00845 -3.09911 0.01715 -3.11717 -3.11589 0.03298 0.00519 -3.12684 3.11213 -0.01990 -0.00318 3.12570 3.13113 -0.02317 1.55243 -2.64497 -0.53625 -1.58170 0.50409 2.61281 -0.00786 -3.13670 3.12416 -0.00467 -0.00011 -0.00016 -0.00005 0.00004 0.00003 0.00010 0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00029 -0.00005 0.00018 0.00019 0.00000 0.00002 -0.00009 0.00016 -0.00007 0.00001 0.00006 -0.00001 0.00018 -0.00008 0.00004 -0.00002 -0.00002 -0.00008 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00012 -0.00014 -0.00008 -0.00020 0.00017 0.00013 -0.00012 0.00010 -0.00009 0.00015 -0.00018 0.00018 -0.00012 0.00003 0.00015 -0.00012 -0.00012 0.00013 -0.00007 0.00022 -0.00006 0.00020 -0.00037 -0.00019 0.00006 -0.00003 0.00003 0.00010 0.00005 0.00011 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-0.00005 -0.00003 0.00006 -0.00003 -0.00008 -0.00004 -0.00006 0.00004 0.00008 0.00008 0.00019 0.00028 0.00047 -0.00014 -0.00013 0.00011 0.00001 0.00004 0.00019 0.00010 0.00012 0.00014 0.00008 -0.00011 0.00003 -0.00003 -0.00023 0.00001 -0.00001 0.00006 0.00004 -0.00026 -0.00024 -0.00025 -0.00014 -0.00029 -0.00020 -0.00009 -0.00024 -0.00014 -0.00003 -0.00018 -0.00017 -0.00019 -0.00028 -0.00022 -0.00025 -0.00034 -0.00027 -0.00029 -0.00038 0.00028 0.00025 0.00017 0.00021 0.00017 0.00009 0.00028 0.00025 0.00017 -0.00096 -0.00139 -0.00103 -0.00146 -0.00110 -0.00153 -0.00013 -0.00015 -0.00008 -0.00005 -0.00007 0.00000 0.00001 0.00000 0.00006 -0.00016 -0.00022 -0.00024 -0.00005 -0.00011 -0.00014 0.00017 0.00012 0.00009 -0.00034 -0.00037 0.00008 0.00005 0.00034 0.00038 -0.00009 -0.00005 0.00004 -0.00004 0.00007 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00015 0.00000 -0.00007 0.00009 0.00145 0.00142 0.00144 0.00136 0.00133 0.00136 0.00014 -0.00001 0.00013 -0.00002 -0.00046 -0.00058 -0.00011 0.00020 0.00020 0.00011 0.00008 -0.00014 0.00023 -0.00005 0.00001 0.00002 0.00005 0.00019 -0.00005 0.00012 -0.00001 -0.00005 -0.00004 -0.00001 -0.00007 -0.00001 0.00000 -0.00007 0.00000 0.00004 0.00007 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00025 -0.00005 -0.00019 -0.00021 -0.00010 0.00011 -0.00010 0.00019 -0.00017 0.00017 -0.00020 0.00003 -0.00009 0.00011 0.00012 -0.00011 -0.00006 -0.00001 -0.00003 0.00026 0.00007 -0.00001 -0.00024 -0.00022 0.00014 -0.00012 0.00003 0.00007 0.00012 0.00004 -0.00004 -0.00029 0.00007 -0.00012 0.00034 -0.00003 0.00000 0.00004 0.00004 -0.00009 0.00004 0.00002 0.00041 -0.00043 -0.00004 0.00012 -0.00008 0.00011 -0.00002 -0.00009 0.00003 0.00014 -0.00018 -0.00006 0.00001 0.00005 0.00001 0.00002 -0.00004 -0.00001 0.00007 -0.00006 -0.00008 -0.00012 -0.00013 0.00006 0.00012 0.00018 -0.00052 -0.00045 -0.00061 0.00080 0.00087 -0.00028 -0.00048 -0.00068 0.00060 0.00039 0.00019 0.00025 0.00018 -0.00006 -0.00070 -0.00077 -0.00101 -0.00082 -0.00088 0.00002 -0.00004 -0.00034 -0.00027 -0.00011 -0.00022 -0.00016 0.00006 -0.00006 0.00000 0.00030 0.00019 0.00025 0.00007 0.00007 0.00035 0.00005 0.00005 0.00033 -0.00001 -0.00001 0.00027 0.00026 0.00027 0.00012 0.00025 0.00026 0.00011 0.00019 0.00020 0.00005 -0.00133 -0.00147 -0.00131 -0.00145 -0.00148 -0.00162 -0.00028 -0.00025 -0.00018 -0.00024 -0.00020 -0.00013 -0.00004 0.00000 0.00007 0.00011 0.00010 0.00008 0.00012 0.00012 0.00009 0.00052 0.00051 0.00049 -0.00005 -0.00001 0.00009 0.00013 0.00002 0.00009 -0.00013 -0.00005 0.00007 -0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00007 -0.00006 -0.00019 -0.00013 -0.00010 -0.00004 0.00180 0.00174 0.00180 0.00171 0.00165 0.00170 0.00016 0.00010 0.00015 0.00009 2.82762 2.71218 2.79961 2.78214 2.63557 2.45197 1.95078 2.92353 2.96205 2.09419 2.92991 2.09017 2.09247 2.86241 2.09328 2.92908 2.09923 2.09015 2.92838 2.08353 2.09420 2.09250 2.09143 2.67660 2.67393 2.67830 2.07680 2.66802 2.06763 2.68121 2.87133 2.66991 2.07099 2.07299 2.09306 2.08651 2.08697 1.88914 2.07843 1.94527 2.12528 1.99001 1.93271 1.75297 1.91455 2.04534 1.90080 1.91133 1.91394 1.91570 1.91452 1.93520 1.91438 1.86962 1.80738 1.93114 1.86598 2.03347 1.89091 1.92508 1.94183 1.91074 1.91714 1.90851 1.92217 1.86169 1.93030 1.87011 1.89818 1.94748 1.91936 1.89699 1.93515 1.91311 1.92867 1.90127 1.90996 1.87449 1.88769 2.19482 2.20066 2.07847 2.12025 2.08435 2.12082 2.08463 2.07771 2.08874 2.08162 2.11231 2.06359 2.10961 2.10996 2.10294 2.08979 2.09041 2.10577 2.08487 2.09247 1.93939 1.94499 1.94780 1.87120 1.87206 1.88481 0.36667 2.55803 -1.62837 -0.09462 3.05298 0.89881 3.07191 -1.19968 -1.71907 0.45404 2.46563 -0.87246 -2.99858 1.23699 1.68979 -0.43632 -2.48394 -0.24508 2.89048 -2.84677 0.28879 -0.06961 3.07904 -0.91398 -3.04396 1.18948 -2.90970 1.24350 -0.80624 1.19270 -0.93729 -2.98703 -0.47616 -2.60035 1.50092 1.61751 -0.50668 -2.68859 -2.49017 1.66883 -0.51309 0.99786 -1.11360 3.13083 3.11615 1.00469 -1.03406 -1.10569 3.06604 1.02729 2.72914 -0.42901 -1.49641 1.62863 0.66809 -2.49006 -0.98381 1.11589 -3.10471 1.12895 -3.05454 -0.99195 -3.11388 -1.01418 1.04840 0.87632 -1.23040 3.00818 2.95625 0.84952 -1.19508 -1.22049 2.95597 0.91137 3.10556 -0.04459 -0.01983 3.11321 -3.11665 0.05905 0.00833 -3.09915 0.01722 -3.11719 -3.11586 0.03292 0.00519 -3.12683 3.11206 -0.01996 -0.00337 3.12557 3.13103 -0.02321 1.55423 -2.64323 -0.53446 -1.57999 0.50574 2.61451 -0.00770 -3.13659 3.12432 -0.00458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000020 0.005129 0.001074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.854868e-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 R36 R37 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 6 10 4 8 10 10 30 5 6 18 7 19 20 11 21 9 22 23 9 24 25 26 27 12 13 14 28 15 29 16 17 16 31 32 33 34 35 1.4966 1.4355 1.4815 1.4721 1.3946 1.2975 1.0323 1.5471 1.5673 1.1082 1.5504 1.1061 1.1073 1.5146 1.1077 1.5499 1.1109 1.1061 1.5497 1.1026 1.1082 1.1073 1.1067 1.4164 1.415 1.4173 1.099 1.4119 1.0941 1.4188 1.5194 1.4129 1.0959 1.097 1.1076 1.1041 1.1044 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 6 4 4 8 10 2 2 2 5 5 6 4 4 4 7 7 19 1 1 1 4 4 11 5 5 5 9 9 22 2 2 2 9 9 24 7 7 7 8 8 26 1 1 2 6 6 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 14 14 14 33 33 34 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 8 10 10 30 5 6 18 6 18 18 7 19 20 19 20 20 4 11 21 11 21 21 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 2 3 3 12 13 13 14 28 28 15 29 29 16 17 17 16 31 31 15 32 32 33 34 35 34 35 35 108.2254 119.0881 111.4671 121.7818 114.0249 110.7297 100.4437 109.6849 117.1989 108.898 109.5225 109.6592 109.7664 109.6881 110.8719 109.6927 107.1244 103.5556 110.6481 106.8983 116.5052 108.3419 110.313 111.2711 109.4695 109.8508 109.3479 110.128 106.6604 110.5957 107.152 108.7742 111.5782 109.9783 108.6699 110.8777 109.6134 110.5025 108.9322 109.4375 107.3978 108.1558 125.7303 126.1129 119.09 121.4744 119.4289 121.5076 119.4415 119.0491 119.6741 119.26 121.0366 118.2387 120.871 120.8889 120.4887 119.7351 119.774 120.6522 119.4507 119.893 111.1235 111.4466 111.6086 107.2087 107.2541 107.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 D97 D98 D99 D100 D101 D102 D103 10 10 10 6 6 8 8 8 10 10 10 4 4 4 10 10 10 4 4 8 8 30 30 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 21 21 5 5 5 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 6 6 13 13 6 6 12 12 11 11 28 28 11 11 29 29 12 12 17 17 12 12 12 16 16 16 13 13 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 6 6 6 10 10 4 4 4 4 4 4 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 4 11 21 2 3 5 6 18 5 6 18 9 24 25 9 24 25 1 3 1 3 1 2 7 19 20 7 19 20 7 19 20 1 11 21 1 11 21 1 11 21 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 14 28 14 28 15 29 15 29 16 17 16 17 16 31 16 31 15 32 15 32 33 34 35 33 34 35 14 32 14 21.0385 146.5902 -93.2643 -5.4673 174.8729 51.5139 176.0352 -68.6976 -98.5294 25.9919 141.2591 -50.003 -171.816 70.8772 96.858 -24.9551 -142.2619 -13.9952 165.663 -163.109 16.5491 -3.9685 176.4317 -52.3609 -174.3934 68.1618 -166.7169 71.2506 -46.1942 68.3192 -53.7133 -171.1581 -27.2861 -148.9929 85.9762 92.6737 -29.0331 -154.064 -142.6754 95.6177 -29.4131 57.158 -63.8202 179.3767 178.5278 57.5496 -59.2536 -63.3619 175.6599 58.8568 156.4443 -24.4961 -85.6626 93.397 38.3633 -142.577 -56.3517 63.95 -177.8769 64.6977 -175.0006 -56.8275 -178.4099 -58.1082 60.0649 50.2032 -70.5028 172.3517 169.3735 48.6675 -68.478 -69.9587 169.3353 52.1898 177.9379 -2.5542 -1.1413 178.3666 -178.5721 3.3777 0.4844 -177.5657 0.9826 -178.6005 -178.5272 1.8898 0.2972 -179.1549 178.3119 -1.1402 -0.1824 179.0897 179.4006 -1.3273 88.9475 -151.5457 -30.7251 -90.6245 28.8823 149.703 -0.4505 -179.7194 179.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291992 0.000000 2.433007 2.400238 0.000000 2.407438 1.481546 3.619112 0.000000 3.330019 2.492245 4.356034 1.547140 0.000000 1.496557 2.343785 3.632448 1.567326 2.658361 0.000000 4.457546 2.881879 4.756873 2.532092 1.550437 3.974152 0.000000 3.680129 1.472137 2.960075 2.546137 2.994341 3.760869 2.552578 0.000000 4.356572 2.484675 3.841402 2.976615 2.559247 4.339504 1.549937 1.549653 0.000000 1.435530 1.394579 1.297468 2.377415 3.283968 2.375763 3.936092 2.504920 3.390062 0.000000 2.476366 3.695222 4.815014 2.620965 3.028908 1.514626 4.562175 5.015745 5.252485 3.639088 0.000000 3.758924 4.697249 6.098404 3.415057 3.787963 2.527147 5.252527 5.953828 6.182830 4.869335 1.416436 0.000000 2.841913 4.370761 4.993096 3.513362 3.475950 2.556216 4.982337 5.602194 5.596974 4.025187 1.414982 2.444995 0.000000 4.921464 5.993514 7.287098 4.680013 4.732635 3.844583 6.186081 7.204410 7.247996 6.102766 2.472496 1.417278 2.852570 0.000000 4.237772 5.727598 6.370669 4.740208 4.476547 3.844395 5.952415 6.906388 6.746381 5.433611 2.444083 2.809928 1.411854 2.460344 0.000000 5.095027 6.413218 7.385313 5.214669 5.012219 4.343222 6.484970 7.605716 7.482514 6.320374 2.829237 2.434063 2.452277 1.418838 1.412861 0.000000 6.281789 7.172435 8.644142 5.792656 5.866573 5.078642 7.204164 8.327537 8.384913 7.420105 3.864586 2.554856 4.371930 1.519439 3.856008 2.556424 0.000000 3.295676 2.128207 4.442164 1.108223 2.175421 2.201265 2.827303 2.894148 3.434959 3.237282 3.168022 3.544537 4.293648 4.835828 5.401759 5.623186 5.706882 0.000000 3.989353 3.443138 5.364574 2.185052 1.106063 3.008459 2.202087 4.001055 3.524580 4.219835 2.922207 3.305022 3.423416 4.052942 4.143119 4.412062 5.045120 2.467792 0.000000 3.092584 2.812138 4.080265 2.184938 1.107262 2.823059 2.187894 3.391649 2.828811 3.154187 2.976822 3.995093 2.961611 4.797535 3.962384 4.767485 6.094675 3.088809 1.780625 0.000000 2.104886 2.790229 4.059753 2.185482 3.532995 1.107746 4.713175 4.186124 5.028667 2.879032 2.164740 2.700308 3.389062 4.090550 4.558694 4.836226 5.115085 2.347377 3.793356 3.872916 0.000000 5.039641 3.257307 5.404395 2.798681 2.187694 4.328976 1.110868 2.828395 2.185678 4.519835 4.978600 5.432926 5.633367 6.403648 6.571943 6.909975 7.238701 2.640027 2.522215 3.102063 4.861208 0.000000 5.265163 3.904424 5.554064 3.495986 2.189052 4.815792 1.106083 3.513630 2.192170 4.817736 5.155693 5.801972 5.361047 6.541669 6.149455 6.688051 7.531527 3.823248 2.536520 2.516628 5.642291 1.778198 0.000000 3.967776 2.083311 2.517216 3.438662 3.942135 4.401832 3.514922 1.102566 2.207672 2.580816 5.718082 6.766748 6.193050 8.032245 7.543294 8.357640 9.218336 3.869959 4.999177 4.133618 4.780311 3.870255 4.363654 0.000000 4.389967 2.108443 3.844904 2.895669 3.480305 4.202124 2.881297 1.108239 2.191611 3.323297 5.493738 6.228149 6.280361 7.517901 7.553955 8.093613 8.491863 2.809415 4.319422 4.134314 4.407222 2.711933 3.877591 1.796148 0.000000 4.220429 2.814573 3.515213 3.393122 2.832413 4.496472 2.186465 2.177389 1.107307 3.278947 5.290399 6.383213 5.361907 7.366957 6.490238 7.398218 8.623130 4.111085 3.843718 2.651692 5.323765 3.099566 2.514415 2.467045 3.091760 0.000000 5.423176 3.431069 4.647249 3.974488 3.522176 5.397904 2.197450 2.183520 1.106738 4.361814 6.324706 7.190153 6.681031 8.240358 7.793511 8.498671 9.313236 4.255377 4.372427 3.843004 6.019374 2.509977 2.540219 2.598791 2.472976 1.784336 0.000000 4.109154 4.710983 6.334371 3.432841 4.065492 2.718290 5.383334 5.919039 6.309809 5.071184 2.178131 1.098960 3.438753 2.174611 3.908709 3.429622 2.752286 3.228973 3.592074 4.522605 2.504484 5.351960 6.044629 6.767508 6.002919 6.680584 7.255087 0.000000 2.472276 4.117306 4.284354 3.606657 3.543312 2.762025 4.914817 5.279027 5.257885 3.518836 2.170876 3.433063 1.094130 3.946327 2.187088 3.448805 5.465736 4.567520 3.790534 2.782313 3.697635 5.715442 5.282963 5.713436 6.102572 4.839464 6.340842 4.336657 0.000000 2.566737 3.275437 1.032266 4.315518 5.045329 3.985354 5.616791 3.981233 4.782423 1.959483 5.000269 6.321211 5.004717 7.429231 6.323700 7.411549 8.826131 5.186301 5.988733 4.625345 4.382454 6.318273 6.359312 3.533409 4.859918 4.336854 5.612006 6.645852 4.204084 0.000000 4.872585 6.430684 6.799557 5.571408 5.162922 4.727969 6.552698 7.542072 7.266626 6.009688 3.436658 3.905736 2.174684 3.449822 1.095921 2.176008 4.731063 6.326163 4.898621 4.470775 5.506378 7.278774 6.626660 8.101698 8.282789 6.863179 8.291532 5.004411 2.519648 6.655534 0.000000 6.158665 7.489855 8.424547 6.277100 5.970281 5.440176 7.392256 8.651615 8.446184 7.388480 3.926165 3.430287 3.443707 2.178741 2.178150 1.096960 2.760465 6.658499 5.296516 5.694447 5.911876 7.811750 7.491858 9.411180 9.140521 8.332169 9.437852 4.338060 4.353808 8.413521 2.503782 0.000000 6.793650 7.386873 9.059731 5.936440 5.810587 5.501391 7.005560 8.402430 8.316228 7.804193 4.356386 3.082443 4.874187 2.179102 4.361073 3.095805 1.107607 5.757749 4.857545 6.132484 5.613592 6.952348 7.227737 9.365289 8.503042 8.619145 9.166568 3.184219 5.952104 9.342689 5.198731 3.209809 0.000000 7.020219 8.107996 9.420857 6.761837 6.789447 5.937832 8.161063 9.301246 9.329616 8.240804 4.622485 3.429088 4.889937 2.180508 4.107957 2.716254 1.104131 6.752200 5.976371 6.902614 5.993615 8.258403 8.431344 10.160171 9.520847 9.491974 10.278590 3.748200 5.963693 9.513974 4.807083 2.507493 1.780315 0.000000 6.372404 7.200881 8.721207 5.868259 6.194295 5.111867 7.499247 8.381344 8.616767 7.486341 4.121818 2.725249 4.890032 2.182730 4.607371 3.426704 1.104392 5.632648 5.443738 6.545732 4.909351 7.422117 7.954000 9.258942 8.439428 8.947848 9.532893 2.513088 5.959605 8.917551 5.554537 3.748705 1.781045 1.786525 0.000000 0.9345548 0.2746258 0.2475622 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= 202 203 203 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8785 LenP2D= 29015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.696114292715 -727.721782719028 -0.025668426314 -727.939209080809 -0.217426361780 -727.918057697843 0.021151382966 -728.028704027320 -0.110646329477 -728.034459027827 -0.005755000507 -728.034717442948 -0.000258415121 -728.034804934519 -0.000087491571 -728.034808073262 -0.000003138742 -728.034975194960 -0.000167121698 -728.034975589544 -0.000000394585 -728.034975504821 0.000000084723 -728.034975731415 -0.000000226594 -728.034975741972 -0.000000010557 -728.034975743258 -0.000000001286 -728.034975743321 -0.000000000063 -728.034975743358 -0.000000000037 -728.034975743 17 7.247929145001e+02 -4.134784090040e+03 1.461571614063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.52104502e-01 1.41007010e+00 1.52163693e-02 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 8 7 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 1 0.003390940 -0.006724236 0.003775772 0.004954870 -0.010308836 0.022443587 -0.025127149 0.014087985 0.002520237 -0.003884060 0.003602176 -0.011450057 0.003872240 0.001091319 0.005100210 -0.000708827 -0.005049224 -0.012620500 0.000850280 0.007058431 0.005114531 -0.012773209 -0.004860691 -0.012087514 -0.002833104 -0.000547867 0.004967541 -0.000643843 0.000013028 -0.010279464 -0.005521852 0.001161315 -0.009567948 0.000807303 -0.002998522 0.002825497 -0.005836582 -0.006567570 0.005473337 0.005147773 0.003601913 -0.003118927 0.000959241 -0.005284494 0.009116219 0.003580175 0.000498479 0.001516129 0.008809588 0.007187298 -0.004331018 0.002650671 -0.002302025 0.005507258 -0.000317274 -0.000643105 -0.001366145 -0.001859582 0.000030405 -0.001645638 0.001095194 0.007222008 0.003047798 -0.001033253 0.000547671 -0.002306618 0.000437704 0.000076386 -0.000016906 0.008665018 0.001643161 -0.002742836 0.000201687 0.000054367 0.004258280 0.001367085 -0.000878061 -0.001253019 -0.001562411 0.000321797 -0.001825398 -0.000790224 0.003315305 -0.006304238 -0.000810878 -0.000912338 -0.000620220 0.008326240 -0.007267187 0.001333393 0.000865300 -0.002524502 0.003511740 0.005691231 0.000821356 0.001713973 0.000342501 0.005157691 0.001268452 0.003226148 -0.001329342 0.002140028 -0.001538941 0.000705905 -0.004097537 0.025127149 0.005840235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.045363245355 -728.045420874770 -0.000057629414 -728.045419642343 0.000001232427 -728.045421408531 -0.000001766188 -728.045421434179 -0.000000025648 -728.045421454079 -0.000000019900 -728.045421455891 -0.000000001812 -728.045421455973 -0.000000000082 -728.045421455958 0.000000000015 -728.045421456 9 7.243439080655e+02 -4.103859199419e+03 1.446366239643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|35 H 1S|2S 1.13244 0.85922 0.95213 0.91558 0.99023 1.12707 1.28278 0.21970 0.35612 0.45006 1.15917 0.83111 0.82022 0.69996 0.94376 0.93295 1.21008 0.07250 0.07139 0.42586 1.15968 0.83054 0.87565 0.75459 1.06880 0.92770 0.96111 0.36625 0.06686 0.37404 1.17439 0.81405 0.73431 0.57402 0.77320 0.88926 0.92168 0.01251 0.10047 0.12288 1.17427 0.81418 0.72263 0.63559 0.89493 0.89870 0.87295 0.13128 0.14445 0.10983 1.17444 0.81387 0.73852 0.67716 0.87387 0.74180 0.93675 0.02258 0.04678 0.21394 1.17430 0.81425 0.72114 0.64060 0.85077 0.88204 0.92034 0.05115 0.14365 0.22278 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0.49816 0.25018 0.51613 0.25835 0.51601 0.25177 0.50704 0.25837 0.50996 0.26364 0.51017 0.26369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 H -0.285333 -0.167007 -0.385221 -0.116765 -0.398805 -0.239702 -0.421008 -0.419385 -0.380905 0.165905 0.478766 -0.586364 -0.395278 0.442773 -0.220108 -0.397716 -0.813586 0.238007 0.219493 0.218483 0.247490 0.191537 0.223437 0.266122 0.210690 0.220644 0.203305 0.235262 0.268755 0.251659 0.225520 0.232222 0.234583 0.226393 0.226136 0.00000 9.66662299e-01 1.46804082e+00 2.20462231e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4570 3.7314 0.0560 4.4680 -101.9285 -102.0412 -97.2400 -6.0648 -1.0772 -4.7284 -1.5253 -1.6380 3.1632 -6.0648 -1.0772 -4.7284 77.9316 -31.8482 3.1653 -1.5647 40.4504 10.5291 11.0606 -9.8097 5.3696 -6.5240 -4541.8820 -1038.5146 -581.3650 -140.0365 69.9845 -2.5291 -37.3223 43.7776 -41.8068 -990.8672 -861.0486 -277.8856 -41.5540 12.3616 -30.4002 0 -728.0454215 9.028E-9 4.902E-5 -1.1339987,-1.2177869,2.3517856,-4.5090413,-0.80085,-3.5154364 C01 [X(C14H18N2O1)] 0.9666623 1.4680408 0.0220462 @ -0.000112705 0.000179986 -0.000024174 0.000033132 0.000035104 -0.000045317 -0.000143136 0.000027665 0.000043023 -0.000085416 0.000048169 0.000012509 0.000014221 -0.000029731 -0.000017426 -0.000060016 -0.000131708 0.000017599 0.000012550 0.000051492 -0.000001915 -0.000100677 0.000007492 -0.000006157 -0.000018917 -0.000023940 0.000018285 0.000322497 -0.000097478 -0.000011780 0.000042041 -0.000009611 0.000000769 -0.000019113 -0.000047206 0.000030397 0.000000339 0.000025222 -0.000023039 0.000008959 0.000015517 -0.000007634 0.000009344 0.000009800 0.000000699 -0.000019476 0.000004151 0.000000389 0.000027291 0.000025209 -0.000037361 0.000015407 -0.000017701 0.000001868 0.000003577 -0.000002356 -0.000005084 -0.000001325 -0.000004131 0.000013599 0.000002066 0.000014355 0.000009040 -0.000006574 -0.000004264 -0.000006984 0.000008262 -0.000013151 -0.000010608 0.000009359 -0.000012849 0.000018541 0.000041488 -0.000005007 0.000019394 0.000004834 -0.000000123 -0.000003885 0.000001159 0.000001308 -0.000005362 -0.000002157 0.000005179 -0.000016548 0.000008499 -0.000001005 0.000015610 0.000028228 -0.000036945 0.000002728 0.000006327 0.000010302 0.000000630 0.000007381 -0.000000497 0.000004311 -0.000003117 -0.000008044 0.000009023 -0.000008533 -0.000013401 0.000000152 -0.000025799 -0.000001802 0.000004709 212.16259999999988 AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000200079 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19265.inp" -scrdir="/scratch/" chk=000200079-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 000200079 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 16 14 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 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 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 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 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| 0.000213 0.000060 0.138921 0.029208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.784407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.1036386688 206 480 206 62 62 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291992 0.000000 2.433007 2.400237 0.000000 2.407438 1.481547 3.619112 0.000000 3.330018 2.492245 4.356033 1.547140 0.000000 1.496557 2.343785 3.632448 1.567326 2.658360 0.000000 4.457546 2.881879 4.756873 2.532092 1.550437 3.974152 0.000000 3.680129 1.472137 2.960074 2.546137 2.994341 3.760868 2.552578 0.000000 4.356572 2.484675 3.841402 2.976615 2.559247 4.339504 1.549937 1.549653 0.000000 1.435530 1.394578 1.297468 2.377414 3.283967 2.375763 3.936092 2.504919 3.390062 0.000000 2.476367 3.695222 4.815015 2.620965 3.028907 1.514627 4.562175 5.015745 5.252485 3.639088 0.000000 3.758924 4.697249 6.098404 3.415057 3.787963 2.527147 5.252527 5.953828 6.182831 4.869336 1.416436 0.000000 2.841914 4.370761 4.993097 3.513362 3.475950 2.556216 4.982337 5.602193 5.596974 4.025187 1.414982 2.444994 0.000000 4.921465 5.993515 7.287099 4.680014 4.732635 3.844584 6.186081 7.204410 7.247996 6.102767 2.472497 1.417278 2.852571 0.000000 4.237772 5.727598 6.370669 4.740207 4.476547 3.844395 5.952414 6.906387 6.746381 5.433610 2.444082 2.809927 1.411854 2.460344 0.000000 5.095027 6.413219 7.385314 5.214670 5.012220 4.343223 6.484970 7.605715 7.482514 6.320374 2.829237 2.434063 2.452277 1.418839 1.412861 0.000000 6.281790 7.172435 8.644142 5.792656 5.866574 5.078643 7.204164 8.327537 8.384913 7.420106 3.864586 2.554856 4.371930 1.519438 3.856008 2.556424 0.000000 3.295677 2.128207 4.442164 1.108224 2.175420 2.201265 2.827303 2.894148 3.434958 3.237281 3.168022 3.544537 4.293648 4.835829 5.401759 5.623187 5.706883 0.000000 3.989353 3.443138 5.364574 2.185052 1.106063 3.008459 2.202087 4.001054 3.524580 4.219835 2.922207 3.305022 3.423416 4.052942 4.143119 4.412063 5.045120 2.467791 0.000000 3.092584 2.812138 4.080265 2.184938 1.107262 2.823059 2.187895 3.391649 2.828811 3.154187 2.976821 3.995093 2.961611 4.797535 3.962384 4.767485 6.094675 3.088808 1.780625 0.000000 2.104886 2.790230 4.059754 2.185482 3.532995 1.107746 4.713175 4.186124 5.028668 2.879033 2.164740 2.700308 3.389062 4.090550 4.558693 4.836226 5.115085 2.347377 3.793356 3.872917 0.000000 5.039640 3.257306 5.404395 2.798681 2.187694 4.328975 1.110868 2.828394 2.185678 4.519834 4.978600 5.432926 5.633367 6.403648 6.571942 6.909975 7.238701 2.640026 2.522214 3.102063 4.861208 0.000000 5.265163 3.904424 5.554064 3.495986 2.189052 4.815791 1.106083 3.513630 2.192169 4.817736 5.155692 5.801972 5.361046 6.541669 6.149454 6.688051 7.531527 3.823247 2.536520 2.516628 5.642291 1.778198 0.000000 3.967776 2.083310 2.517217 3.438662 3.942135 4.401832 3.514922 1.102565 2.207673 2.580816 5.718082 6.766748 6.193050 8.032245 7.543294 8.357640 9.218336 3.869958 4.999177 4.133618 4.780312 3.870255 4.363654 0.000000 4.389966 2.108443 3.844904 2.895669 3.480304 4.202124 2.881297 1.108239 2.191611 3.323296 5.493738 6.228149 6.280361 7.517901 7.553954 8.093613 8.491863 2.809415 4.319421 4.134314 4.407222 2.711932 3.877591 1.796147 0.000000 4.220429 2.814573 3.515214 3.393122 2.832413 4.496472 2.186465 2.177389 1.107307 3.278947 5.290399 6.383213 5.361907 7.366957 6.490238 7.398218 8.623130 4.111085 3.843717 2.651692 5.323765 3.099566 2.514414 2.467046 3.091761 0.000000 5.423175 3.431068 4.647249 3.974488 3.522176 5.397903 2.197450 2.183520 1.106738 4.361813 6.324705 7.190153 6.681031 8.240358 7.793511 8.498671 9.313236 4.255376 4.372427 3.843004 6.019374 2.509977 2.540219 2.598791 2.472976 1.784336 0.000000 4.109154 4.710983 6.334371 3.432841 4.065492 2.718290 5.383334 5.919039 6.309809 5.071184 2.178131 1.098960 3.438752 2.174611 3.908709 3.429622 2.752286 3.228973 3.592074 4.522604 2.504483 5.351960 6.044629 6.767508 6.002919 6.680584 7.255087 0.000000 2.472276 4.117307 4.284355 3.606657 3.543311 2.762025 4.914818 5.279027 5.257886 3.518837 2.170876 3.433063 1.094130 3.946328 2.187088 3.448805 5.465736 4.567520 3.790534 2.782313 3.697635 5.715442 5.282963 5.713436 6.102572 4.839464 6.340842 4.336657 0.000000 2.566737 3.275436 1.032266 4.315517 5.045328 3.985353 5.616790 3.981233 4.782423 1.959483 5.000269 6.321211 5.004717 7.429231 6.323700 7.411550 8.826131 5.186300 5.988733 4.625345 4.382454 6.318272 6.359312 3.533409 4.859917 4.336854 5.612006 6.645852 4.204084 0.000000 4.872585 6.430684 6.799557 5.571407 5.162922 4.727969 6.552698 7.542071 7.266626 6.009688 3.436657 3.905736 2.174683 3.449823 1.095921 2.176008 4.731063 6.326163 4.898621 4.470774 5.506378 7.278774 6.626660 8.101698 8.282788 6.863178 8.291532 5.004411 2.519647 6.655534 0.000000 6.158665 7.489855 8.424547 6.277100 5.970280 5.440176 7.392256 8.651614 8.446184 7.388479 3.926164 3.430287 3.443707 2.178741 2.178150 1.096959 2.760465 6.658499 5.296516 5.694447 5.911875 7.811750 7.491858 9.411180 9.140520 8.332169 9.437851 4.338060 4.353808 8.413521 2.503783 0.000000 6.793651 7.386873 9.059732 5.936440 5.810587 5.501391 7.005560 8.402430 8.316228 7.804193 4.356386 3.082443 4.874187 2.179101 4.361072 3.095805 1.107607 5.757749 4.857545 6.132484 5.613592 6.952348 7.227737 9.365289 8.503042 8.619145 9.166568 3.184219 5.952104 9.342689 5.198731 3.209809 0.000000 7.020220 8.107996 9.420858 6.761837 6.789447 5.937833 8.161063 9.301246 9.329616 8.240805 4.622485 3.429088 4.889937 2.180508 4.107956 2.716254 1.104131 6.752200 5.976371 6.902614 5.993615 8.258403 8.431344 10.160171 9.520847 9.491974 10.278590 3.748201 5.963693 9.513975 4.807083 2.507493 1.780315 0.000000 6.372405 7.200882 8.721208 5.868259 6.194296 5.111868 7.499247 8.381345 8.616767 7.486342 4.121818 2.725249 4.890032 2.182729 4.607371 3.426705 1.104392 5.632649 5.443738 6.545732 4.909351 7.422117 7.954000 9.258942 8.439428 8.947848 9.532893 2.513088 5.959606 8.917552 5.554537 3.748705 1.781044 1.786525 0.000000 C14H18N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,7,9,15,16,13,5,8,12,14,11,4,6,10,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3,14.3,15.2/rA:35ONN2CCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s4;s5;s2;s7s8;s1s2s3;s6;s11;s11;s12;s13;s14s15;s14;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s12;s13;s3;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9345549 0.2746258 0.2475622 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= 9591 NPrTT= 48616 LenC2= 8785 LenP2D= 29015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.00D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -727.721974131046 -727.734143209836 -0.012169078790 -727.945234689605 -0.211091479769 -727.942301575926 0.002933113679 -728.037176942667 -0.094875366741 -728.044690127142 -0.007513184475 -728.044995809877 -0.000305682735 -728.045110722084 -0.000114912207 -728.045114339131 -0.000003617047 -728.045393952395 -0.000279613264 -728.045394336556 -0.000000384161 -728.045394306465 0.000000030091 -728.045394511373 -0.000000204908 -728.045394517422 -0.000000006049 -728.045394518498 -0.000000001076 -728.045394518620 -0.000000000122 -728.045394518627 -0.000000000007 -728.045394518634 -0.000000000007 -728.045394519 18 7.243440095963e+02 -4.103859374983e+03 1.446366332199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748233. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.93D-15 1.00D-09 XBig12= 2.81D+02 7.26D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.93D-15 1.00D-09 XBig12= 6.88D+01 1.11D+00. 105 vectors produced by pass 2 Test12= 8.93D-15 1.00D-09 XBig12= 1.97D-01 4.57D-02. 105 vectors produced by pass 3 Test12= 8.93D-15 1.00D-09 XBig12= 5.73D-05 7.62D-04. 62 vectors produced by pass 4 Test12= 8.93D-15 1.00D-09 XBig12= 5.84D-09 7.70D-06. 4 vectors produced by pass 5 Test12= 8.93D-15 1.00D-09 XBig12= 4.59D-13 7.48D-08. 2 vectors produced by pass 6 Test12= 8.93D-15 1.00D-09 XBig12= 3.52D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.201 17.954 141.865 1.214 -16.129 135.171 331.436 49.852 245.819 3.117 -55.381 263.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2538.700S Sun Nov 5 16:03:28 2017 -18.78750 -14.01843 -13.95525 -10.00281 -9.96828 -9.95018 -9.92516 -9.92057 -9.91975 -9.90791 -9.90782 -9.90552 -9.90305 -9.90023 -9.89874 -9.89690 -9.89544 -0.98263 -0.86021 -0.80378 -0.78266 -0.72498 -0.71616 -0.69915 -0.68472 -0.63622 -0.62194 -0.59440 -0.57342 -0.54293 -0.53754 -0.51855 -0.49507 -0.45982 -0.45142 -0.44349 -0.42718 -0.41445 -0.40978 -0.40422 -0.39891 -0.38685 -0.37714 -0.36825 -0.36596 -0.36368 -0.34925 -0.34128 -0.33366 -0.32313 -0.31129 -0.30562 -0.30438 -0.30321 -0.29362 -0.28768 -0.28217 -0.22996 -0.22069 -0.21479 -0.20795 -0.17984 -0.04385 -0.03851 0.01657 0.04760 0.07268 0.08110 0.08371 0.09392 0.10036 0.10133 0.10761 0.11379 0.11698 0.12931 0.13306 0.13883 0.13973 0.14380 0.14714 0.15383 0.15732 0.16467 0.16710 0.17511 0.18215 0.18517 0.19514 0.20281 0.20789 0.21545 0.21638 0.22342 0.22780 0.24338 0.24837 0.25566 0.25726 0.26392 0.26946 0.27807 0.28386 0.29452 0.30666 0.31079 0.31265 0.31862 0.32435 0.33107 0.34611 0.34926 0.36311 0.37102 0.37304 0.38203 0.38682 0.39659 0.40323 0.40744 0.41492 0.41915 0.42570 0.42747 0.43261 0.44107 0.44776 0.45907 0.47150 0.47912 0.48209 0.49601 0.50491 0.52671 0.53286 0.54529 0.57344 0.57770 0.59925 0.62113 0.63144 0.64249 0.65440 0.66429 0.69667 0.70945 0.72970 0.76463 0.79999 0.80578 0.83267 0.84815 0.85683 0.87640 0.88353 0.90541 0.92235 0.94438 0.96059 0.96464 0.96634 0.98346 1.01129 1.01858 1.03119 1.04063 1.05590 1.06256 1.07096 1.08187 1.10326 1.11378 1.12177 1.14507 1.16349 1.17885 1.19864 1.22549 1.23478 1.25670 1.28482 1.31279 1.35110 1.40020 1.41942 1.46353 1.48275 1.54984 1.81460 22.32589 22.43736 22.47892 22.53923 22.55432 22.59137 22.60070 22.62591 22.64225 22.66438 22.66567 22.68063 22.70759 22.78706 31.50673 31.55635 41.55690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N 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 H -0.285382 -0.167091 -0.385273 -0.116880 -0.398766 -0.239463 -0.421151 -0.419362 -0.380727 0.166028 0.478790 -0.586324 -0.395281 0.442874 -0.220202 -0.397795 -0.813621 0.238024 0.219519 0.218487 0.247418 0.191557 0.223444 0.266107 0.210683 0.220592 0.203276 0.235232 0.268739 0.251666 0.225547 0.232222 0.234583 0.226391 0.226142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.285382 -0.167091 -0.133607 0.121144 0.039240 0.007955 -0.006150 0.057427 0.043140 0.166028 0.478790 -0.351093 -0.126542 0.442874 0.005345 -0.165573 -0.126505 0.00000 1.00260364e+00 1.44008565e+00 -1.03934376e-01 2.09200886e+02 1.79536983e+01 1.41864807e+02 1.21428463e+00 -1.61286033e+01 1.35170512e+02 -9.6803 -0.0003 0.0004 0.0009 5.2334 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