Gaussian 09 GINC-KIMIK2028 CBGUSER 000056720 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22689.inp" -scrdir="/scratch/" chk=000056720.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 2 0 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 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 1 1 2 2 2 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 18 12 18 6 8 25 6 10 5 6 19 20 7 11 9 13 10 21 22 12 15 23 24 14 26 14 16 27 28 17 29 17 30 31 32 33 34 1.3659 1.4246 1.3619 1.4316 1.0125 1.3088 1.4956 1.4974 1.4926 1.0939 1.0987 1.4043 1.3951 1.4152 1.4044 1.5362 1.0939 1.0937 1.4043 1.4044 1.0952 1.0952 1.3917 1.0869 1.3952 1.3952 1.0851 1.0867 1.3951 1.0876 1.3917 1.0862 1.0862 1.0935 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 8 6 5 5 5 6 6 19 4 4 7 2 2 3 5 5 9 2 2 2 10 10 21 7 7 12 3 3 3 8 8 23 5 5 14 1 1 9 7 7 16 11 11 12 9 9 17 13 13 17 15 15 16 1 1 1 32 32 33 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 25 25 10 6 19 20 19 20 20 7 11 11 3 4 4 9 13 13 10 21 22 21 22 22 12 15 15 8 23 24 23 24 24 14 26 26 9 14 14 16 27 27 12 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 116.9039 110.0755 126.1819 123.712 103.8689 111.4258 112.9701 109.5651 110.3856 108.0128 104.1208 122.0213 117.3001 120.6786 116.8592 121.1604 121.9694 119.278 121.4515 119.2705 101.2476 111.2935 111.7034 111.4087 111.6184 109.3994 119.2751 119.2808 121.4441 107.8868 109.2755 109.526 110.94 110.954 108.2402 120.0492 120.9881 118.9626 121.3765 117.9427 120.6807 120.6817 122.8814 116.436 120.0383 119.5516 120.4101 120.6773 121.3506 117.9711 120.0419 119.9865 119.9715 120.0477 119.9663 119.986 108.2542 110.3036 111.1748 108.5633 108.5737 109.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 8 8 25 25 6 6 6 25 25 25 10 10 6 6 6 6 6 19 19 20 20 5 5 19 19 20 20 4 4 11 11 4 4 7 7 5 5 13 13 5 5 9 9 2 2 2 21 21 21 22 22 22 7 7 15 15 7 7 12 12 5 5 26 26 1 1 9 9 7 7 27 27 9 9 29 29 13 13 30 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 18 18 18 6 6 6 6 8 8 8 8 8 8 6 6 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 9 14 32 33 34 3 4 3 4 10 21 22 10 21 22 2 4 8 23 24 7 11 7 11 7 11 2 3 2 3 2 3 9 13 9 13 14 26 14 26 12 15 12 15 16 27 16 27 3 23 24 3 23 24 3 23 24 1 14 1 14 17 29 17 29 12 28 12 28 11 28 11 28 17 30 17 30 16 31 16 31 15 31 15 31 89.9913 -89.9737 -175.6855 65.6643 -56.5121 -0.5766 178.2391 -178.6171 0.1986 1.8655 -116.6205 120.7765 179.9642 61.4782 -61.1248 -1.0844 -179.8898 2.2077 -118.5034 123.0825 -90.0061 90.0021 34.9362 -145.0556 150.5214 -29.4704 -86.756 91.9986 146.8696 -34.3758 33.6337 -147.6117 179.9997 0.0112 -0.0088 -179.9973 179.9962 -0.0976 0.0043 179.9105 0.0134 179.9984 -179.9978 -0.0128 179.9952 0.3499 0.0066 -179.6387 -2.4573 117.2062 -122.4355 115.9455 -124.391 -4.0327 -121.4294 -1.7659 118.5924 -179.9779 -0.0138 0.0375 -179.9984 0.0149 -179.6187 179.9995 0.366 -0.0045 -179.9737 -179.9126 0.1181 179.9747 -0.0564 0.0094 179.9783 -0.0021 -179.9256 179.6652 -0.2583 -0.0104 -179.9383 179.6352 -0.2927 0.0039 179.9318 179.9275 -0.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8991 LenP2D= 29616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.49D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00333 0.00651 0.00882 0.01113 0.01551 0.01705 0.01754 0.01925 0.02001 0.02043 0.02084 0.02095 0.02102 0.02137 0.02162 0.02168 0.02171 0.02181 0.02218 0.02224 0.02272 0.02329 0.04482 0.04715 0.05148 0.05663 0.06027 0.06614 0.08250 0.08711 0.10056 0.10281 0.10637 0.11074 0.11535 0.13584 0.13925 0.14999 0.15732 0.15973 0.15977 0.16000 0.16006 0.16054 0.16083 0.16529 0.21214 0.22000 0.22207 0.22433 0.22630 0.24318 0.24641 0.24661 0.24762 0.24980 0.26310 0.27408 0.28546 0.31552 0.32693 0.33794 0.33868 0.33945 0.34203 0.34251 0.34285 0.34334 0.34398 0.34406 0.34503 0.34592 0.35129 0.35215 0.35261 0.35320 0.35469 0.36011 0.38426 0.38804 0.40391 0.41818 0.43449 0.43839 0.44164 0.45458 0.45691 0.45893 0.46156 0.46578 0.47025 0.48842 0.49416 0.53684 0.62446 RFO step: Lambda=-7.50991129D-08. 1 2 3 0.00171487 0.00000200 0.00000000 0.00000658 0.00000643 0.00000643 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 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 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 2.65152 2.76632 2.64648 2.80150 1.92745 2.49356 2.84893 2.88327 2.86630 2.08599 2.09122 2.73665 2.64156 2.73696 2.71415 2.97985 2.09585 2.08694 2.73072 2.70389 2.09085 2.08577 2.70078 2.07302 2.64261 2.64201 2.06910 2.06644 2.64128 2.06615 2.69887 2.07060 2.07039 2.07831 2.09245 2.09275 2.05042 1.90375 2.13201 2.14843 1.85172 1.99195 1.95261 1.90009 1.85959 1.88927 1.86522 2.11569 2.09615 2.07134 2.02258 2.09667 2.16337 2.09035 2.13200 2.06082 1.75768 1.94269 1.95018 1.95502 1.96222 1.89454 2.07681 2.09194 2.11442 1.86376 1.89788 1.91711 1.94224 1.96204 1.88020 2.13693 2.07938 2.06682 2.00633 2.17153 2.10532 2.11214 2.08391 2.08709 2.08562 2.07861 2.11893 2.10379 2.06684 2.11255 2.10277 2.09081 2.08961 2.09491 2.09653 2.09175 1.83602 1.94039 1.94133 1.91640 1.91586 1.91257 -3.12863 0.00912 3.13825 1.06488 -1.07171 -0.13403 3.04227 -2.82428 0.35202 0.19649 -1.87864 2.28325 2.88161 0.80648 -1.31481 -0.00634 3.09906 0.13409 -1.96340 2.26619 -1.19429 1.95299 0.91885 -2.21706 2.97631 -0.15960 -0.85112 2.32812 -3.01510 0.16413 1.26746 -1.83649 -3.13678 -0.00108 -0.00079 3.13490 3.13868 0.00782 0.00263 -3.12823 -0.00127 3.13574 -3.13720 -0.00020 -3.13436 0.01728 0.00143 -3.13012 -0.19818 1.87058 -2.30177 1.86799 -2.34644 -0.23560 -2.27624 -0.20748 1.90335 3.13952 0.00160 0.00257 -3.13534 -0.00056 -3.13889 3.13635 -0.00198 -0.00232 -3.13603 3.12861 -0.00510 -3.13742 -0.00390 0.00013 3.13365 -0.00191 3.13864 3.12962 -0.01301 0.00011 -3.13993 3.13836 -0.00169 0.00112 3.14117 -3.13943 0.00062 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00016 -0.00016 0.00001 0.00004 -0.00005 -0.00013 0.00003 0.00000 -0.00002 -0.00004 -0.00005 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0.00050 0.00048 0.00054 -0.00013 0.00004 -0.00016 0.00000 -0.00042 -0.00037 -0.00048 -0.00043 0.00027 0.00039 0.00033 0.00044 -0.00050 -0.00065 -0.00068 -0.00050 -0.00065 -0.00068 -0.00056 -0.00071 -0.00074 0.00035 0.00004 0.00031 0.00000 0.00019 0.00018 0.00024 0.00023 -0.00021 -0.00034 -0.00038 -0.00051 -0.00007 0.00006 0.00027 0.00040 0.00002 0.00013 -0.00010 0.00001 0.00017 0.00024 0.00018 0.00025 -0.00027 -0.00035 -0.00038 -0.00046 0.00008 -0.00006 -0.00004 0.00000 -0.00003 0.00004 0.00003 0.00001 0.00005 0.00000 0.00001 0.00015 0.00001 0.00002 0.00008 0.00001 0.00002 0.00003 -0.00007 0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00005 0.00003 -0.00003 -0.00003 0.00016 0.00030 0.00025 0.00006 0.00012 0.00002 -0.00008 -0.00003 -0.00003 0.00000 0.00012 -0.00010 -0.00002 -0.00012 0.00019 -0.00007 -0.00002 0.00012 -0.00010 -0.00006 -0.00001 0.00006 0.00000 0.00005 -0.00004 -0.00001 0.00009 -0.00008 0.00002 0.00009 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-0.00171 -0.00180 -0.00160 -0.00169 0.00262 0.00245 0.00279 0.00262 0.00285 0.00268 0.00036 0.00043 0.00045 0.00053 0.00005 0.00022 -0.00005 0.00013 -0.00046 -0.00039 -0.00053 -0.00046 0.00021 0.00032 0.00028 0.00039 -0.00030 -0.00032 -0.00039 -0.00035 -0.00037 -0.00044 -0.00042 -0.00044 -0.00051 0.00031 0.00005 0.00024 -0.00001 0.00028 0.00017 0.00034 0.00024 -0.00036 -0.00065 -0.00054 -0.00083 0.00007 0.00037 0.00035 0.00065 0.00009 0.00018 -0.00002 0.00007 0.00010 0.00020 0.00021 0.00031 -0.00029 -0.00038 -0.00037 -0.00047 2.65160 2.76615 2.64629 2.80134 1.92743 2.49365 2.84890 2.88315 2.86639 2.08599 2.09120 2.73676 2.64152 2.73693 2.71421 2.98001 2.09586 2.08697 2.73070 2.70391 2.09086 2.08576 2.70078 2.07305 2.64257 2.64199 2.06909 2.06644 2.64123 2.06616 2.69889 2.07060 2.07039 2.07832 2.09247 2.09277 2.05045 1.90388 2.13229 2.14877 1.85165 1.99197 1.95258 1.90025 1.85940 1.88929 1.86525 2.11554 2.09628 2.07135 2.02258 2.09695 2.16309 2.09031 2.13207 2.06080 1.75759 1.94269 1.95035 1.95504 1.96216 1.89451 2.07682 2.09198 2.11438 1.86373 1.89794 1.91724 1.94209 1.96195 1.88028 2.13692 2.07936 2.06685 2.00644 2.17139 2.10535 2.11213 2.08389 2.08713 2.08562 2.07866 2.11888 2.10378 2.06678 2.11262 2.10278 2.09085 2.08955 2.09491 2.09656 2.09171 1.83602 1.94052 1.94148 1.91636 1.91581 1.91237 -3.12702 0.01100 3.13468 1.06128 -1.07526 -0.13379 3.04235 -2.82571 0.35044 0.19656 -1.87854 2.28328 2.88334 0.80824 -1.31312 -0.00679 3.09878 0.13454 -1.96280 2.26659 -1.19574 1.95145 0.91714 -2.21886 2.97471 -0.16129 -0.84849 2.33057 -3.01231 0.16675 1.27031 -1.83381 -3.13642 -0.00065 -0.00034 3.13543 3.13872 0.00804 0.00258 -3.12810 -0.00172 3.13535 -3.13773 -0.00066 -3.13415 0.01759 0.00171 -3.12973 -0.19848 1.87026 -2.30216 1.86764 -2.34681 -0.23604 -2.27666 -0.20793 1.90284 3.13983 0.00166 0.00281 -3.13535 -0.00028 -3.13872 3.13669 -0.00174 -0.00268 -3.13668 3.12807 -0.00593 -3.13735 -0.00353 0.00048 3.13430 -0.00182 3.13882 3.12960 -0.01294 0.00021 -3.13973 3.13856 -0.00138 0.00084 3.14079 -3.13980 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.008643 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311909e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 18 18 18 12 18 6 8 25 6 10 5 6 19 20 7 11 9 13 10 21 22 12 15 23 24 14 26 14 16 27 28 17 29 17 30 31 32 33 34 1.4031 1.4639 1.4005 1.4825 1.02 1.3195 1.5076 1.5258 1.5168 1.1039 1.1066 1.4482 1.3979 1.4483 1.4363 1.5769 1.1091 1.1044 1.445 1.4308 1.1064 1.1037 1.4292 1.097 1.3984 1.3981 1.0949 1.0935 1.3977 1.0934 1.4282 1.0957 1.0956 1.0998 1.1073 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 8 6 5 5 5 6 6 19 4 4 7 2 2 3 5 5 9 2 2 2 10 10 21 7 7 12 3 3 3 8 8 23 5 5 14 1 1 9 7 7 16 11 11 12 9 9 17 13 13 17 15 15 16 1 1 1 32 32 33 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 25 25 10 6 19 20 19 20 20 7 11 11 3 4 4 9 13 13 10 21 22 21 22 22 12 15 15 8 23 24 23 24 24 14 26 26 9 14 14 16 27 27 12 28 28 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 117.4805 109.0768 122.1552 123.0963 106.0957 114.1305 111.8763 108.8673 106.5468 108.2474 106.8694 121.2198 120.1004 118.6789 115.8852 120.1302 123.9523 119.7682 122.1545 118.0765 100.7076 111.3079 111.737 112.0145 112.4269 108.5491 118.9925 119.8595 121.1475 106.7854 108.7404 109.8421 111.282 112.4166 107.7277 122.437 119.1399 118.4203 114.9543 124.4192 120.6261 121.0166 119.3994 119.5815 119.4971 119.0958 121.4056 120.5383 118.4213 121.0401 120.4796 119.7947 119.7257 120.0295 120.1221 119.8483 105.1961 111.1763 111.2301 109.8014 109.7708 109.582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 8 8 25 25 6 6 6 25 25 25 10 10 6 6 6 6 6 19 19 20 20 5 5 19 19 20 20 4 4 11 11 4 4 7 7 5 5 13 13 5 5 9 9 2 2 2 21 21 21 22 22 22 7 7 15 15 7 7 12 12 5 5 26 26 1 1 9 9 7 7 27 27 9 9 29 29 13 13 30 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 18 18 18 6 6 6 6 8 8 8 8 8 8 6 6 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 9 14 32 33 34 3 4 3 4 10 21 22 10 21 22 2 4 8 23 24 7 11 7 11 7 11 2 3 2 3 2 3 9 13 9 13 14 26 14 26 12 15 12 15 16 27 16 27 3 23 24 3 23 24 3 23 24 1 14 1 14 17 29 17 29 12 28 12 28 11 28 11 28 17 30 17 30 16 31 16 31 15 31 15 -179.2574 0.5227 179.8086 61.0133 -61.4046 -7.6792 174.3092 -161.8192 20.1691 11.258 -107.6384 130.8208 165.1042 46.2077 -75.3331 -0.3635 177.5633 7.6825 -112.4945 129.8432 -68.4279 111.8979 52.6462 -127.028 170.53 -9.1442 -48.7653 133.3913 -172.7525 9.4041 72.6203 -105.2231 -179.7242 -0.062 -0.0455 179.6167 179.8329 0.448 0.1505 -179.2345 -0.0727 179.6647 -179.7485 -0.0112 -179.5858 0.9898 0.0818 -179.3425 -11.3546 107.1764 -131.8816 107.0279 -134.4411 -13.4991 -130.4188 -11.8878 109.0541 179.8812 0.092 0.1474 -179.6419 -0.032 -179.8452 179.6995 -0.1136 -0.1331 -179.6814 179.2561 -0.2923 -179.7611 -0.2235 0.0073 179.5449 -0.1094 179.831 179.3139 -0.7457 0.0064 -179.9049 179.8146 -0.0967 0.0644 179.9759 -179.8761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.774214 0.000000 6.920690 2.275619 0.000000 5.649457 2.487210 2.451386 0.000000 4.153994 3.263210 3.278808 1.497441 0.000000 6.348076 1.361922 1.308800 1.492563 2.470419 0.000000 3.693943 4.327365 3.681524 2.538618 1.404341 3.334300 0.000000 7.689468 1.431579 2.451070 3.710287 4.437712 2.289706 5.276396 0.000000 2.415600 5.370716 4.923761 3.824270 2.432903 4.565027 1.415239 6.275274 0.000000 7.793912 2.295010 1.495567 3.664411 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13215 0.85961 0.92934 0.88781 1.11407 1.33254 1.04487 0.30992 0.43699 0.22710 1.15905 0.83124 0.82310 0.67306 1.10239 0.98701 1.06593 0.32011 0.18693 0.25963 1.15986 0.83024 0.88896 0.76679 0.92168 1.07247 0.90015 0.17471 0.29244 0.08513 1.17412 0.81411 0.71917 0.72902 0.88176 0.96317 0.89375 0.09015 0.30398 0.14906 1.17431 0.81378 0.75523 0.37763 0.88413 0.93028 0.80014 -0.13936 -0.12094 0.13184 1.17443 0.81397 0.78189 0.24435 0.83734 0.84434 0.87464 0.07507 0.08835 0.02219 1.17425 0.81367 0.75601 0.42505 0.91045 0.93835 0.81066 -0.15434 -0.06186 0.16302 1.17425 0.81423 0.73575 0.58722 0.90373 0.91293 0.85289 0.16656 0.12713 0.11928 1.17423 0.81370 0.75678 0.38800 0.92037 0.93040 0.81475 -0.17177 -0.03820 0.18035 1.17430 0.81417 0.73711 0.62967 0.89614 0.85167 0.90915 0.18777 0.11738 0.18171 1.17433 0.81400 0.75111 0.52511 0.91129 0.93028 0.79995 0.18106 0.08155 0.25086 1.17433 0.81382 0.76856 0.30878 0.78370 0.95072 0.84107 0.02747 -0.00045 0.16437 1.17433 0.81393 0.75426 0.54960 0.93642 0.92150 0.77681 0.16846 0.04777 0.23149 1.17432 0.81400 0.74990 0.53150 0.90934 0.93902 0.79904 0.10314 0.18940 0.21949 1.17432 0.81399 0.75049 0.54620 0.92680 0.92481 0.78423 0.18768 0.06178 0.23910 1.17436 0.81406 0.75426 0.52306 0.90473 0.94565 0.77945 0.01461 0.16706 0.21037 1.17437 0.81410 0.75469 0.51744 0.91314 0.93487 0.78056 0.07307 0.05506 0.22679 1.17431 0.81431 0.74832 0.67129 0.97980 0.95757 0.72296 0.21737 0.18665 0.06633 0.51358 0.23241 0.51620 0.25452 0.52236 0.25172 0.52210 0.25301 0.51963 0.25403 0.51937 0.25176 0.49636 0.20546 0.52251 0.25247 0.51834 0.21260 0.51735 0.23489 0.51816 0.22421 0.52081 0.24489 0.52112 0.24657 0.51752 0.24808 0.51925 0.26229 0.51873 0.25801 -1.7559 -3.0365 1.3714 3.7662 -98.0506 -96.5718 -102.1285 10.4782 8.0673 -1.8896 0.8663 2.3452 -3.2115 10.4782 8.0673 -1.8896 -26.5467 0.7682 -4.3944 11.4289 -21.0784 40.9023 -0.7172 -6.2097 -2.5661 -8.4782 -4083.5449 -1472.9156 -610.9382 107.4102 39.1846 57.6629 23.7150 -6.6945 -3.2382 -950.0350 -762.4657 -374.3784 -24.2858 46.6652 -19.7625 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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491080 0.000000 7.653306 2.305641 0.000000 5.794116 2.528724 2.505478 0.000000 4.268372 3.044370 3.675731 1.525763 0.000000 6.566796 1.400458 1.319536 1.516780 2.553581 0.000000 3.734773 3.725646 4.109362 2.591467 1.448173 3.252507 0.000000 7.607023 1.482490 2.476368 3.787483 4.387579 2.348657 4.794919 0.000000 2.401607 4.798833 5.500747 3.913349 2.505518 4.585402 1.448339 5.842648 0.000000 8.382838 2.356472 1.507591 3.742067 4.718796 2.262091 5.072151 1.576867 6.332935 0.000000 3.761520 3.699984 4.818855 2.534012 1.397855 3.568211 2.448299 5.142836 2.838262 5.734462 0.000000 1.403123 5.226903 6.320367 4.393127 2.867754 5.211064 2.492918 6.423696 1.445034 7.120149 2.442594 0.000000 4.874592 3.990465 3.685415 3.004713 2.524679 3.284752 1.436269 4.715917 2.473590 4.642484 3.778744 3.792883 0.000000 2.478403 4.771317 6.043782 3.868398 2.477844 4.807866 2.860138 6.125571 2.470334 6.869171 1.429189 1.398410 4.295700 0.000000 2.777506 5.814807 6.309615 5.083134 3.812163 5.589848 2.491688 6.639162 1.430838 7.054420 4.269045 2.504863 2.836819 3.780256 0.000000 5.048232 5.152562 4.806307 4.402743 3.800864 4.570940 2.467175 5.665295 2.839466 5.585517 4.915143 4.284421 1.398091 5.131599 2.447703 0.000000 4.175189 5.964770 6.026940 5.279617 4.310570 5.587076 2.862600 6.565720 2.456263 6.739219 5.116484 3.781464 2.453562 4.926554 1.397707 1.428182 0.000000 1.463873 7.296067 8.670314 6.652380 5.163688 7.487293 4.942673 8.479576 3.746005 9.373588 4.301318 2.450979 6.200006 2.872755 4.240954 6.485168 5.638498 0.000000 6.288564 3.398747 2.574432 1.103858 2.191244 2.114901 2.875293 4.448215 4.253548 4.029868 3.311125 4.920688 2.907279 4.554958 5.262782 4.235748 5.258840 7.236793 0.000000 6.237259 2.897741 3.109345 1.106624 2.155129 2.139249 3.482520 4.219793 4.656709 4.243551 2.595959 4.847685 4.078209 4.022768 5.938338 5.473559 6.274799 6.891029 1.775412 0.000000 7.378574 2.150061 3.147177 4.369201 4.672676 3.023057 4.775721 1.109076 5.653132 2.242243 5.450563 6.317046 4.604743 6.232430 6.258788 5.327635 6.119162 8.318938 5.008229 4.965201 0.000000 8.326005 2.151758 3.310327 4.553498 5.193507 3.177732 5.747831 1.104362 6.738465 2.243848 5.758741 7.169197 5.784168 6.738789 7.593205 6.750592 7.600994 9.073282 5.281022 4.769969 1.796925 0.000000 9.317286 3.025209 2.137485 4.344056 5.496379 2.947814 6.018223 2.230964 7.313566 1.106430 6.421137 8.022160 5.641119 7.639598 8.103776 6.630761 7.811913 10.238658 4.593102 4.620937 3.055603 2.409184 0.000000 8.761482 3.211695 2.149582 4.482974 5.334236 3.070126 5.412973 2.243249 6.621915 1.103745 6.458641 7.565340 4.725535 7.498641 7.136716 5.430489 6.625676 9.855531 4.624756 5.136671 2.425486 2.935177 1.784977 0.000000 5.733871 1.019962 3.232653 2.766797 2.786048 2.126511 3.483804 2.211207 4.315985 3.336144 3.133155 4.532786 4.063601 4.031214 5.401239 5.182141 5.766663 6.442149 3.781942 3.067188 2.557601 2.708028 4.016978 4.106678 0.000000 4.648014 3.817374 5.004368 2.721405 2.156569 3.743494 3.444983 5.294945 3.935063 5.889571 1.096994 3.424817 4.674494 2.176771 5.365854 5.898841 6.191067 4.938670 3.554945 2.317470 5.779322 5.745429 6.412430 6.746357 3.296064 0.000000 5.859312 3.653566 2.788207 2.631342 2.758005 2.689860 2.192188 4.253754 3.468732 3.865591 4.144064 4.679400 1.094923 4.947404 3.931627 2.159840 3.443423 7.123822 2.325420 3.722865 4.303377 5.329573 4.800723 3.941112 3.995663 4.859906 0.000000 2.770423 5.504553 6.936070 4.715343 3.450697 5.658393 3.953127 6.871075 3.471593 7.711321 2.181346 2.178303 5.388954 1.093511 4.679157 6.204051 5.910231 2.566968 5.442320 4.667374 7.013431 7.364137 8.415571 8.404789 4.691371 2.483053 6.020406 0.000000 2.396756 6.702669 7.360635 6.043493 4.678253 6.584867 3.472639 7.532945 2.175295 8.056640 4.890170 2.712649 3.930078 4.105397 1.093360 3.447494 2.173710 3.778116 6.271976 6.827491 7.097535 8.438810 9.108964 8.140384 6.185352 5.966784 5.024925 4.824466 0.000000 6.114430 5.682332 4.972348 5.032220 4.684822 5.022059 3.457844 5.974758 3.935161 5.670598 5.892407 5.380127 2.162785 6.202402 3.436081 1.095715 2.189105 7.560692 4.716926 6.126394 5.601999 7.073684 6.686170 5.323371 5.865380 6.827162 2.483097 7.281651 4.350308 0.000000 4.815552 6.941987 6.929772 6.346495 5.406163 6.588127 3.958157 7.422668 3.450470 7.563492 6.186275 4.667979 3.441102 5.901324 2.165854 2.190342 1.095605 6.250256 6.273991 7.356063 6.880465 8.457679 8.646320 7.329853 6.757923 7.268006 4.340476 6.836501 2.511333 2.516780 0.000000 2.048533 8.246158 9.601631 7.656121 6.146718 8.453991 5.766593 9.363418 4.449585 10.272408 5.367694 3.328133 6.921497 3.944697 4.634760 7.019041 5.999508 1.099793 8.200341 7.949205 9.115246 9.970647 11.174501 10.688866 7.389042 6.035387 7.906378 3.660832 3.934359 8.056965 6.443304 0.000000 2.130740 7.578982 8.839520 6.628677 5.203555 7.641044 5.162384 8.868836 4.109715 9.670568 4.221622 2.770683 6.469358 2.860034 4.755463 6.869696 6.127366 1.107275 7.148850 6.743822 8.832849 9.458324 10.480860 10.222088 6.768594 4.724144 7.330051 2.364287 4.398484 7.948694 6.794822 1.805733 0.000000 2.131531 6.961584 8.577211 6.639451 5.212052 7.342648 5.173543 8.111656 4.119919 9.148223 4.225882 2.774354 6.484696 2.859408 4.769814 6.888184 6.145359 1.107438 7.364591 6.798058 7.958520 8.593334 9.968659 9.684446 6.031768 4.730669 7.342602 2.359038 4.412207 7.969287 6.814405 1.805527 1.809541 0.000000 0.7233719 0.2646022 0.2190169 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8930 LenP2D= 29296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.592067610049 -764.686846908837 -0.094779298787 -764.765963396107 -0.079116487270 -764.095123583088 0.670839813019 -764.784094985904 -0.688971402816 -764.862497390237 -0.078402404333 -764.863553900877 -0.001056510641 -764.863755606246 -0.000201705369 -764.863792163554 -0.000036557308 -764.863794956676 -0.000002793123 -764.863852609586 -0.000057652909 -764.863852753026 -0.000000143441 -764.863852906677 -0.000000153650 -764.863853232150 -0.000000325474 -764.863853250569 -0.000000018419 -764.863853251477 -0.000000000907 -764.863853251565 -0.000000000088 -764.863853251578 -0.000000000013 -764.863853251594 -0.000000000016 -764.863853252 19 7.624206455477e+02 -4.312718155072e+03 1.519692910251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.90833699e-01 -1.19463202e+00 5.39550336e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035923675 0.000681402 -0.014064622 0.003097493 -0.024759215 -0.015458802 -0.005638811 0.006299773 0.004357867 -0.007273981 -0.003983781 -0.015035600 -0.014254158 -0.020431027 -0.013313773 0.016339924 0.022210082 -0.015504179 -0.008593868 0.002727212 -0.003629386 -0.013312968 -0.008974391 0.015089411 0.010928869 0.003774782 0.004725609 -0.003373205 0.017014607 0.011446433 -0.009205728 0.007540841 -0.002738443 -0.022066820 -0.022678414 -0.007539917 -0.000507009 0.028591718 0.002366598 0.014539801 -0.007171915 0.005773672 0.014690121 0.018908864 0.008634504 -0.020997535 0.004537923 -0.007859800 0.021584484 -0.008022668 0.007737747 0.003796937 -0.004646266 0.014905694 -0.000792330 0.006377289 0.003028666 -0.000053482 -0.005586482 -0.003402691 -0.000661305 -0.006177279 0.007571339 -0.008215096 -0.004167635 0.000589791 -0.004710648 0.005498809 0.000670712 0.000778593 0.003853450 0.005647620 0.002174219 -0.001750890 -0.002499837 -0.005040347 -0.002709986 -0.003769288 -0.006714384 -0.004323718 -0.000651303 0.005210156 -0.004617640 0.000826101 0.003942836 -0.005800640 -0.000637369 -0.002462325 0.005847166 -0.000155288 0.004812425 0.003966151 0.002242388 0.005726876 -0.000916694 -0.001460140 -0.006029846 -0.006769045 0.004835006 -0.003642563 0.005657616 0.007271283 0.035923675 0.010370829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.894808639620 -764.894834305107 -0.000025665487 -764.894834200524 0.000000104583 -764.894834414524 -0.000000214000 -764.894834425508 -0.000000010984 -764.894834436116 -0.000000010608 -764.894834436362 -0.000000000247 -764.894834436376 -0.000000000014 -764.894834436367 0.000000000010 -764.894834436 9 7.610653612170e+02 -4.270539206212e+03 1.499327284108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798167 -14.005247 -13.960713 -9.966854 -9.956045 -9.954939 -9.929836 -9.915643 -9.915236 -9.912750 -9.912340 -9.908268 -9.906757 -9.906312 -9.902575 -9.902301 -9.900285 -9.898076 -0.974070 -0.888335 -0.793710 -0.767464 -0.746960 -0.722049 -0.686619 -0.672918 -0.657368 -0.646892 -0.608332 -0.560527 -0.557312 -0.552512 -0.519774 -0.504243 -0.477489 -0.467927 -0.454236 -0.451011 -0.424507 -0.418032 -0.412408 -0.408689 -0.393964 -0.378394 -0.372753 -0.367232 -0.361895 -0.359866 -0.346027 -0.344444 -0.333269 -0.330558 -0.320494 -0.308965 -0.302783 -0.293278 -0.282330 -0.274540 -0.269722 -0.228501 -0.221326 -0.199545 -0.181019 -0.169178 -0.064840 -0.042129 -0.004551 0.007261 0.038206 0.049158 0.063700 0.085925 0.097480 0.097810 0.104953 0.113290 0.121373 0.126949 0.135312 0.140018 0.148130 0.149206 0.153157 0.160110 0.163258 0.163491 0.165569 0.170409 0.184595 0.188659 0.192093 0.211177 0.217990 0.224816 0.226053 0.227087 0.241292 0.248438 0.256822 0.258699 0.267181 0.272693 0.275482 0.284236 0.289272 0.302606 0.306405 0.313892 0.320423 0.330554 0.335697 0.338058 0.344592 0.354446 0.358936 0.362395 0.365940 0.375992 0.381411 0.387040 0.389069 0.395861 0.403340 0.411894 0.418557 0.419152 0.424088 0.428597 0.438062 0.444359 0.456075 0.462773 0.469068 0.482402 0.506199 0.518728 0.526348 0.548494 0.561526 0.575166 0.587965 0.594224 0.600956 0.610053 0.622758 0.631855 0.641691 0.653078 0.669023 0.687835 0.717359 0.727156 0.741684 0.760969 0.789664 0.799881 0.813945 0.834075 0.851443 0.875911 0.902589 0.922585 0.935958 0.944319 0.949330 0.966730 0.984169 0.996202 0.997554 1.016857 1.025926 1.038895 1.042165 1.062212 1.065549 1.083452 1.085320 1.127220 1.157259 1.165636 1.176194 1.201666 1.219228 1.228935 1.284218 1.313375 1.320532 1.343299 1.390732 1.427888 1.445052 1.505027 1.559023 1.792468 22.274973 22.484448 22.505620 22.512935 22.530973 22.583557 22.603859 22.611468 22.621400 22.668498 22.679358 22.723329 22.726539 22.777133 22.808125 31.500478 31.594597 41.556630 29.116377 22.046183 22.047568 15.955317 15.958283 15.955680 15.959170 15.953337 15.952716 15.954605 15.958046 15.954569 15.954145 15.955246 15.955525 15.955555 15.954294 15.953823 2.537005 1.764084 1.505412 2.038836 1.506776 1.562065 1.566473 1.629427 1.655496 1.608786 1.652800 1.492525 1.493676 1.495742 1.563580 1.580599 1.357648 1.437507 1.362781 1.300611 1.043827 1.162981 1.212469 1.286112 1.265807 1.410495 1.375890 1.342888 1.233323 1.376210 1.234649 1.334298 1.236376 1.173716 1.457448 1.619615 1.228140 1.479343 1.847659 1.403499 1.468271 1.423068 1.198180 1.857537 1.491708 1.716900 1.464848 1.421008 1.692069 1.724594 1.928941 1.607425 1.375931 1.165454 1.320812 1.175763 1.163011 1.178850 1.299808 1.277049 1.232317 1.835385 1.317043 1.430282 1.328694 1.293817 1.346860 1.206229 1.332122 1.429625 1.786728 1.371881 1.397140 1.213155 1.083830 1.410722 1.171295 1.282037 1.286815 1.297501 1.420799 1.445651 1.574232 1.396866 1.276023 1.580929 1.344234 1.952987 1.618359 1.555924 1.673159 1.825155 1.947223 1.858152 1.489929 1.894314 1.669515 1.600292 2.344131 1.358067 1.816847 1.795866 1.920909 1.826996 1.621499 2.055805 1.935671 1.955003 1.725718 2.417854 2.171978 2.178587 2.412805 1.926404 1.995379 1.967836 1.743362 2.058020 2.354008 2.873357 2.534868 1.869995 2.069965 1.920448 2.059774 1.986053 2.532607 2.488553 2.820623 2.299945 2.368990 2.180114 2.628476 2.205863 2.596988 2.161198 2.307159 2.735296 2.534407 2.591371 2.731231 2.667120 2.768121 2.733131 2.820461 2.919967 2.940520 2.910801 2.849276 2.891668 2.821458 2.839266 2.878462 2.617281 2.568041 2.803193 2.602378 2.780769 2.706519 2.718362 2.696804 2.811789 2.682889 2.938721 2.951112 3.021425 2.841050 2.928815 2.823301 3.057827 3.205452 3.121026 2.999525 2.954924 4.106314 5.393552 57.410926 57.407267 57.395693 57.401417 57.409635 57.398942 57.412006 57.410397 57.380444 57.398468 57.393483 57.403261 57.398306 57.390992 57.379577 80.071965 80.069326 105.841594 7.610653612170D+02 PT6210.900S 2017-05-24T07:43:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C 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 -0.274397 -0.408448 -0.092422 -0.718282 0.392972 0.243439 0.224729 -0.393976 0.231388 -0.499059 -0.419538 0.167630 -0.374574 -0.429134 -0.409399 -0.287617 -0.244087 -0.538918 0.254005 0.229280 0.225922 0.224893 0.226336 0.228875 0.298182 0.225019 0.269063 0.247760 0.257636 0.234299 0.232312 0.234396 0.218461 0.223254 0.00000 -9.95494 -9.92984 -9.91564 -9.91524 -9.91275 -9.91234 -9.90827 -9.90676 -9.90631 -9.90257 -9.90230 -9.90029 -9.89808 -0.97407 -0.88833 -0.79371 -0.76746 -0.74696 -0.72205 -0.68662 -0.67292 -0.65737 -0.64689 -0.60833 -0.56053 -0.55731 -0.55251 -0.51977 -0.50424 -0.47749 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85938 0.94351 0.89946 1.07098 1.09568 1.26630 0.27567 0.27636 0.44740 1.15917 0.83114 0.82236 0.72948 1.03425 1.09078 0.97746 0.26894 0.34554 0.17294 1.15988 0.83024 0.88799 0.77841 0.89544 0.99106 0.99522 0.08390 0.25668 0.24677 1.17419 0.81413 0.71831 0.72392 0.85842 0.95511 0.89499 0.07829 0.28877 0.16522 1.17435 0.81391 0.74886 0.39740 0.87036 0.91181 0.80939 -0.06545 -0.17335 0.10230 1.17452 0.81403 0.78209 0.29044 0.86854 0.81686 0.83303 0.02060 0.11406 0.03923 1.17435 0.81372 0.74966 0.50829 0.88278 0.91680 0.80484 -0.14122 -0.04736 0.11654 1.17436 0.81425 0.73388 0.62307 0.84766 0.88225 0.88926 0.13607 0.15324 0.13217 1.17430 0.81377 0.74971 0.47436 0.89535 0.90180 0.82358 -0.11229 -0.05745 0.14561 1.17437 0.81419 0.73652 0.64970 0.89786 0.91268 0.81303 0.16375 0.19850 0.12371 1.17438 0.81400 0.74789 0.57888 0.88636 0.92656 0.80127 0.18643 0.12298 0.25475 1.17444 0.81380 0.77210 0.35818 0.76599 0.95491 0.81118 0.02836 0.00169 0.16973 1.17436 0.81396 0.75155 0.57272 0.91972 0.90435 0.79360 0.19392 0.03522 0.23248 1.17429 0.81412 0.74216 0.53398 0.89306 0.92263 0.83097 0.11798 0.14326 0.23567 1.17437 0.81400 0.75243 0.55345 0.91565 0.91025 0.78897 0.20001 0.06443 0.22088 1.17441 0.81411 0.75434 0.53596 0.88433 0.93528 0.78535 0.03909 0.15187 0.19084 1.17441 0.81414 0.75359 0.53497 0.88695 0.92735 0.79182 0.05903 0.07536 0.21677 1.17435 0.81431 0.74855 0.68606 0.91957 0.74539 0.96959 0.19322 0.08362 0.19760 0.50693 0.24006 0.50976 0.24935 0.51528 0.26552 0.51622 0.25988 0.51431 0.26067 0.51517 0.25828 0.49263 0.20240 0.51667 0.24696 0.51337 0.20806 0.51576 0.24409 0.51320 0.21415 0.51613 0.25529 0.51626 0.25558 0.51300 0.24218 0.51136 0.26520 0.51157 0.26748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267060 -0.432064 -0.125573 -0.671334 0.410425 0.246596 0.221592 -0.386202 0.191254 -0.484319 -0.493509 0.149616 -0.391876 -0.408125 -0.394431 -0.265586 -0.234395 -0.532256 0.253007 0.240895 0.219198 0.223900 0.225016 0.226555 0.304971 0.236377 0.278563 0.240156 0.272650 0.228580 0.228160 0.244826 0.223441 0.220951 0.00000 6.54933589e-01 -1.32334020e+00 8.76177987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6647 -3.3636 2.2270 4.3640 -99.9979 -93.0346 -106.7303 -3.4800 -5.5558 3.0522 -0.0769 6.8863 -6.8094 -3.4800 -5.5558 3.0522 72.2211 -9.2570 -31.7799 52.2996 -48.0443 42.4900 6.3330 -6.7404 1.8361 -10.4638 -4277.1716 -1538.5729 -585.9322 175.7892 -219.3696 227.1108 -23.4479 -135.0915 -60.2385 -941.8668 -859.5138 -379.0132 7.2383 -15.3930 113.6364 0 -764.8948344 5.013E-9 2.09E-5 -0.0571924,5.1198166,-5.0626242,-2.5872723,-4.1305946,2.2692387 C01 [X(C15H16N2O1)] 0.6549336 -1.3233402 0.876178 @ 0.000028558 -0.000053626 0.000048004 0.000025979 0.000076899 0.000017300 -0.000019585 0.000014759 -0.000016308 0.000026920 -0.000002154 -0.000023310 -0.000019114 -0.000050069 -0.000028335 0.000002495 -0.000070397 0.000043507 0.000017861 0.000013409 -0.000005336 0.000005175 -0.000024985 -0.000010740 -0.000012726 -0.000006700 -0.000007537 -0.000005989 0.000015833 -0.000031709 -0.000004911 0.000004402 0.000030437 -0.000028867 0.000019225 -0.000044695 -0.000002534 0.000036931 0.000005878 0.000015246 0.000023966 0.000004846 -0.000001037 0.000039639 0.000002065 -0.000014135 -0.000007810 -0.000016734 0.000011477 -0.000023293 0.000009210 -0.000024520 0.000042578 0.000001327 0.000002807 0.000012783 0.000017677 -0.000000423 0.000005851 -0.000006645 0.000002515 0.000007921 -0.000001538 -0.000003884 0.000000324 0.000013761 -0.000002711 -0.000010337 -0.000000666 -0.000001518 -0.000008621 0.000001077 -0.000019761 -0.000031152 -0.000013214 0.000002243 -0.000005021 -0.000012797 -0.000000751 -0.000007147 0.000001910 -0.000000602 -0.000006754 0.000020787 0.000001604 -0.000008849 -0.000000164 -0.000000920 0.000001772 0.000003602 -0.000000458 0.000006866 -0.000011146 0.000011036 0.000008904 -0.000000313 -0.000008899 -0.000012922 0.000003687 0.000019426 -0.000002226 0.000006108 224.17329999999987 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000056720 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25003.inp" -scrdir="/scratch/" chk=000056720-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 000056720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 2 2 0 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 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| 0.000229 0.000045 0.048836 0.018907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.805593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1245.2517447602 212 496 212 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.491080 0.000000 7.653306 2.305641 0.000000 5.794116 2.528724 2.505478 0.000000 4.268373 3.044369 3.675731 1.525763 0.000000 6.566796 1.400458 1.319536 1.516780 2.553581 0.000000 3.734773 3.725646 4.109361 2.591466 1.448173 3.252507 0.000000 7.607023 1.482491 2.476368 3.787483 4.387579 2.348657 4.794919 0.000000 2.401606 4.798833 5.500748 3.913350 2.505519 4.585403 1.448340 5.842648 0.000000 8.382838 2.356472 1.507592 3.742066 4.718796 2.262091 5.072151 1.576867 6.332936 0.000000 3.761520 3.699985 4.818855 2.534013 1.397856 3.568212 2.448299 5.142836 2.838262 5.734463 0.000000 1.403122 5.226903 6.320368 4.393128 2.867755 5.211065 2.492919 6.423696 1.445035 7.120150 2.442594 0.000000 4.874592 3.990464 3.685415 3.004712 2.524679 3.284751 1.436269 4.715916 2.473591 4.642483 3.778744 3.792883 0.000000 2.478403 4.771317 6.043782 3.868398 2.477844 4.807865 2.860137 6.125571 2.470334 6.869171 1.429189 1.398410 4.295699 0.000000 2.777506 5.814806 6.309615 5.083133 3.812164 5.589847 2.491688 6.639162 1.430837 7.054420 4.269044 2.504863 2.836819 3.780255 0.000000 5.048232 5.152562 4.806308 4.402743 3.800865 4.570940 2.467175 5.665295 2.839466 5.585518 4.915144 4.284421 1.398092 5.131598 2.447703 0.000000 4.175188 5.964769 6.026939 5.279617 4.310570 5.587075 2.862600 6.565719 2.456263 6.739218 5.116484 3.781464 2.453562 4.926553 1.397707 1.428181 0.000000 1.463873 7.296066 8.670314 6.652379 5.163688 7.487293 4.942673 8.479575 3.746004 9.373588 4.301317 2.450978 6.200006 2.872754 4.240954 6.485168 5.638498 0.000000 6.288564 3.398747 2.574432 1.103858 2.191244 2.114901 2.875293 4.448216 4.253549 4.029869 3.311126 4.920688 2.907278 4.554958 5.262782 4.235749 5.258840 7.236792 0.000000 6.237259 2.897741 3.109345 1.106624 2.155128 2.139250 3.482520 4.219793 4.656709 4.243551 2.595960 4.847686 4.078208 4.022768 5.938338 5.473559 6.274799 6.891029 1.775411 0.000000 7.378574 2.150061 3.147177 4.369201 4.672676 3.023057 4.775720 1.109075 5.653132 2.242243 5.450563 6.317046 4.604743 6.232430 6.258788 5.327635 6.119162 8.318937 5.008230 4.965201 0.000000 8.326005 2.151758 3.310327 4.553498 5.193507 3.177732 5.747831 1.104363 6.738466 2.243849 5.758742 7.169197 5.784168 6.738789 7.593206 6.750593 7.600994 9.073282 5.281023 4.769969 1.796925 0.000000 9.317285 3.025208 2.137484 4.344055 5.496379 2.947814 6.018222 2.230964 7.313566 1.106430 6.421137 8.022161 5.641118 7.639597 8.103775 6.630761 7.811913 10.238658 4.593102 4.620937 3.055603 2.409185 0.000000 8.761482 3.211694 2.149582 4.482974 5.334235 3.070125 5.412972 2.243248 6.621915 1.103744 6.458641 7.565340 4.725535 7.498640 7.136715 5.430489 6.625675 9.855530 4.624756 5.136671 2.425485 2.935177 1.784977 0.000000 5.733870 1.019962 3.232653 2.766797 2.786047 2.126511 3.483803 2.211208 4.315984 3.336144 3.133155 4.532786 4.063601 4.031214 5.401238 5.182141 5.766663 6.442148 3.781942 3.067188 2.557602 2.708029 4.016978 4.106678 0.000000 4.648014 3.817374 5.004368 2.721405 2.156569 3.743494 3.444983 5.294946 3.935063 5.889571 1.096994 3.424817 4.674493 2.176771 5.365853 5.898842 6.191067 4.938670 3.554945 2.317470 5.779322 5.745429 6.412430 6.746357 3.296064 0.000000 5.859311 3.653565 2.788207 2.631342 2.758005 2.689860 2.192187 4.253754 3.468732 3.865591 4.144064 4.679401 1.094922 4.947403 3.931627 2.159840 3.443423 7.123821 2.325420 3.722864 4.303377 5.329574 4.800723 3.941112 3.995662 4.859906 0.000000 2.770423 5.504553 6.936070 4.715343 3.450697 5.658394 3.953127 6.871075 3.471593 7.711322 2.181345 2.178303 5.388954 1.093512 4.679157 6.204051 5.910231 2.566968 5.442320 4.667374 7.013431 7.364137 8.415571 8.404789 4.691371 2.483053 6.020405 0.000000 2.396756 6.702669 7.360635 6.043493 4.678253 6.584866 3.472640 7.532945 2.175295 8.056640 4.890170 2.712649 3.930078 4.105397 1.093360 3.447493 2.173710 3.778116 6.271975 6.827491 7.097535 8.438810 9.108964 8.140384 6.185351 5.966784 5.024925 4.824466 0.000000 6.114430 5.682332 4.972348 5.032220 4.684823 5.022059 3.457845 5.974758 3.935162 5.670598 5.892408 5.380128 2.162786 6.202402 3.436081 1.095715 2.189105 7.560692 4.716927 6.126394 5.601999 7.073684 6.686170 5.323371 5.865380 6.827163 2.483097 7.281652 4.350309 0.000000 4.815552 6.941987 6.929772 6.346495 5.406164 6.588127 3.958157 7.422668 3.450470 7.563492 6.186275 4.667979 3.441103 5.901323 2.165853 2.190342 1.095605 6.250255 6.273991 7.356063 6.880465 8.457680 8.646320 7.329853 6.757923 7.268006 4.340476 6.836501 2.511333 2.516780 0.000000 2.048533 8.246158 9.601631 7.656121 6.146719 8.453991 5.766593 9.363418 4.449585 10.272408 5.367693 3.328133 6.921497 3.944698 4.634760 7.019040 5.999508 1.099794 8.200341 7.949205 9.115246 9.970647 11.174501 10.688865 7.389041 6.035387 7.906378 3.660832 3.934359 8.056965 6.443304 0.000000 2.130739 7.578981 8.839519 6.628677 5.203555 7.641044 5.162383 8.868836 4.109714 9.670567 4.221621 2.770682 6.469357 2.860034 4.755463 6.869695 6.127366 1.107274 7.148850 6.743822 8.832849 9.458324 10.480860 10.222087 6.768593 4.724144 7.330050 2.364287 4.398483 7.948693 6.794821 1.805733 0.000000 2.131531 6.961584 8.577211 6.639452 5.212052 7.342648 5.173543 8.111656 4.119918 9.148223 4.225881 2.774354 6.484695 2.859409 4.769814 6.888184 6.145359 1.107438 7.364591 6.798059 7.958520 8.593334 9.968659 9.684445 6.031768 4.730669 7.342602 2.359038 4.412207 7.969287 6.814405 1.805527 1.809541 0.000000 C15H16N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,16,17,13,15,11,14,8,10,4,5,7,9,12,6,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:34ONN2CC3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s5;s2;s7;s3s8;s5;s1s9;s7;s11s12;s9;s13;s15s16;s1;s4;s4;s8;s8;s10;s10;s2;s11;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7233720 0.2646022 0.2190169 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= 9870 NPrTT= 50512 LenC2= 8930 LenP2D= 29296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.69D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -764.654902740733 -764.739231057006 -0.084328316274 -764.814004637821 -0.074773580815 -764.302625339033 0.511379298788 -764.836741195834 -0.534115856801 -764.893282521274 -0.056541325439 -764.894403387394 -0.001120866120 -764.894613974534 -0.000210587140 -764.894636444012 -0.000022469478 -764.894640115587 -0.000003671575 -764.894731034738 -0.000090919151 -764.894731690754 -0.000000656016 -764.894731409828 0.000000280926 -764.894731778280 -0.000000368452 -764.894731788781 -0.000000010501 -764.894731789315 -0.000000000533 -764.894731789447 -0.000000000132 -764.894731789480 -0.000000000033 -764.894731789482 -0.000000000003 -764.894731789 19 7.610659881725e+02 -4.270540694243e+03 1.499328229520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736077. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.11D+02 1.40D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.61D+02 2.50D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 6.64D-01 7.51D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.31D-04 1.29D-03. 70 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.84D-08 2.12D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.44D-12 9.38D-08. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 1.31D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.649 -16.170 202.075 19.002 7.787 115.219 393.479 -43.693 438.125 71.805 20.257 202.986 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2503.900S 2017-05-24T07:54:21.000+02:00 -18.79816 -14.00526 -13.96069 -9.96684 -9.95604 -9.95492 -9.92983 -9.91563 -9.91521 -9.91274 -9.91232 -9.90825 -9.90674 -9.90631 -9.90256 -9.90229 -9.90027 -9.89806 -0.97406 -0.88832 -0.79370 -0.76746 -0.74695 -0.72204 -0.68661 -0.67291 -0.65736 -0.64689 -0.60833 -0.56052 -0.55731 -0.55251 -0.51977 -0.50424 -0.47748 -0.46792 -0.45423 -0.45100 -0.42450 -0.41803 -0.41240 -0.40868 -0.39396 -0.37839 -0.37275 -0.36723 -0.36188 -0.35986 -0.34601 -0.34444 -0.33326 -0.33055 -0.32049 -0.30896 -0.30277 -0.29327 -0.28232 -0.27453 -0.26971 -0.22850 -0.22132 -0.19953 -0.18102 -0.16917 -0.06483 -0.04212 -0.00454 0.00727 0.03822 0.04916 0.06370 0.08593 0.09749 0.09782 0.10496 0.11330 0.12139 0.12695 0.13532 0.14002 0.14814 0.14921 0.15316 0.16012 0.16325 0.16349 0.16557 0.17041 0.18460 0.18866 0.19211 0.21118 0.21800 0.22480 0.22606 0.22709 0.24132 0.24846 0.25688 0.25873 0.26719 0.27273 0.27551 0.28433 0.28934 0.30262 0.30648 0.31394 0.32045 0.33059 0.33575 0.33807 0.34465 0.35446 0.35897 0.36244 0.36596 0.37601 0.38146 0.38708 0.38910 0.39588 0.40351 0.41193 0.41858 0.41917 0.42416 0.42860 0.43809 0.44438 0.45609 0.46283 0.46909 0.48240 0.50619 0.51874 0.52637 0.54854 0.56156 0.57525 0.58801 0.59427 0.60099 0.61011 0.62277 0.63188 0.64172 0.65311 0.66903 0.68784 0.71738 0.72714 0.74169 0.76100 0.78966 0.79988 0.81396 0.83409 0.85145 0.87592 0.90262 0.92261 0.93596 0.94436 0.94934 0.96674 0.98419 0.99626 0.99757 1.01688 1.02594 1.03891 1.04218 1.06224 1.06557 1.08350 1.08534 1.12724 1.15729 1.16563 1.17620 1.20170 1.21921 1.22903 1.28425 1.31337 1.32056 1.34328 1.39073 1.42789 1.44508 1.50502 1.55902 1.79249 22.27499 22.48446 22.50562 22.51294 22.53098 22.58357 22.60387 22.61148 22.62141 22.66850 22.67937 22.72335 22.72655 22.77715 22.80814 31.50047 31.59461 41.55664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267070 -0.431982 -0.125703 -0.671450 0.410577 0.246728 0.221541 -0.386365 0.191320 -0.484131 -0.493535 0.149491 -0.391961 -0.407923 -0.394594 -0.265596 -0.234349 -0.532264 0.253038 0.240879 0.219218 0.223897 0.224967 0.226521 0.304981 0.236383 0.278644 0.240106 0.272708 0.228580 0.228139 0.244805 0.223443 0.220958 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 18 O N N C C C C C C C C C C C C C C C -0.267070 -0.127001 -0.125703 -0.177532 0.410577 0.246728 0.221541 0.056750 0.191320 -0.032643 -0.257152 0.149491 -0.113318 -0.167816 -0.121886 -0.037016 -0.006210 0.156941 0.00000 9.51579221e-01 -1.04318597e+00 9.77038731e-01 2.21648829e+02 -1.61698047e+01 2.02075181e+02 1.90018079e+01 7.78654022e+00 1.15218630e+02 -13.5320 -4.5415 -0.0007 -0.0005 -0.0001 6.9167 30.3496 37.7383 45.1782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.2652 37.4801 45.1251 89.2516 123.1402 134.4994 143.9351 191.7955 197.9450 206.4916 244.3243 265.1200 324.0804 356.7217 366.1363 424.9088 441.0418 462.5385 470.9550 492.6146 508.8530 583.5461 592.8794 602.0112 644.6852 695.2770 711.5829 717.9587 746.3334 786.2716 788.2904 807.2583 822.5059 829.3707 892.4642 896.7298 900.2137 928.9027 943.0975 951.0011 978.9109 982.8039 1001.2750 1022.1129 1039.1187 1049.9291 1072.7473 1079.3692 1113.7927 1144.7086 1155.2151 1164.4116 1176.2679 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