Gaussian 09 GINC-KIMIK2031 CBGUSER 000094440 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14738.inp" -scrdir="/scratch/" chk=000094440.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 000094440 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 14 11 14 30 14 15 16 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 12 26 13 27 12 13 28 29 31 32 33 34 35 36 1.2329 1.3952 1.4106 1.016 1.4143 1.4574 1.4614 1.5376 1.5441 1.5442 1.5455 1.3722 1.3724 1.0965 1.0955 1.0965 1.0954 1.0964 1.0966 1.0964 1.0973 1.0965 1.3948 1.0846 1.3949 1.0824 1.395 1.395 1.0871 1.0833 1.0939 1.0937 1.0928 1.0937 1.0935 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 14 14 15 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 12 5 5 13 2 2 12 9 9 11 10 10 11 1 1 2 3 3 3 31 31 32 3 3 3 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 30 30 15 16 16 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 12 13 13 11 28 28 11 29 29 2 3 3 31 32 33 32 33 33 34 35 36 35 36 36 128.3173 114.7421 116.8563 122.1205 122.1238 115.7556 109.6596 109.6702 113.8647 109.1902 107.1714 107.159 118.3355 118.3217 123.3428 111.0822 112.44 111.095 106.8439 107.6565 107.4794 112.4521 111.083 111.0933 106.836 107.479 107.6528 111.9958 110.7447 111.992 106.5306 108.77 106.5121 118.3326 122.9497 118.7176 118.3331 124.7246 116.9414 119.9948 120.0093 119.9958 120.0026 119.2227 120.7747 119.993 116.7207 123.2688 123.5865 121.8121 114.593 108.7952 108.8234 111.2473 109.839 109.1166 109.0068 108.4895 110.6615 110.1924 109.7366 109.4336 108.3161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 30 30 11 11 30 30 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 2 2 13 13 2 2 12 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 12 13 12 13 1 3 1 3 1 2 1 2 31 32 33 31 32 33 34 35 36 34 35 36 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 29 -179.9969 -0.0037 -3.477 176.5162 -31.0373 149.9988 152.5055 -26.4583 0.0079 178.9922 179.9987 -1.0171 -122.2997 118.046 -2.0679 57.7089 -61.9454 177.9407 78.2752 -42.1659 -161.9377 -101.7335 137.8254 18.0536 59.9935 -119.9774 -59.9001 120.1291 -179.9492 0.08 177.5647 -62.752 57.754 -62.249 57.4343 177.9403 53.5048 173.1881 -66.3059 62.7658 -177.5522 -57.7468 -57.4139 62.268 -177.9266 -173.1757 -53.4937 66.3117 61.177 179.9365 -61.3297 -177.3732 -58.6136 60.1201 -60.2774 58.4821 177.2158 -179.9686 0.0212 0.0006 179.9904 179.9701 0.3306 0.0009 -179.6387 -0.0077 179.9978 -179.9979 0.0075 0.0047 -178.5253 179.6724 1.1424 -179.9935 0.0009 0.0133 -179.9923 179.995 -1.5753 -0.0118 178.4179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8208 LenP2D= 26695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.56D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00173 0.00229 0.00243 0.00253 0.00403 0.00522 0.00889 0.01535 0.01617 0.01623 0.01742 0.02042 0.02156 0.02161 0.02169 0.02234 0.02307 0.02369 0.02453 0.04964 0.05248 0.05292 0.05392 0.05413 0.05427 0.05513 0.05521 0.05588 0.06061 0.07047 0.07329 0.07498 0.07804 0.15061 0.15505 0.15527 0.15657 0.15780 0.15968 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16013 0.16037 0.16064 0.16257 0.16315 0.16550 0.16984 0.21958 0.22442 0.23225 0.24437 0.24807 0.25339 0.25705 0.26653 0.28154 0.28219 0.28968 0.31374 0.33255 0.33994 0.34066 0.34067 0.34080 0.34087 0.34125 0.34186 0.34239 0.34249 0.34279 0.34379 0.34442 0.34559 0.34588 0.35032 0.35368 0.35385 0.35483 0.36002 0.37234 0.37613 0.39624 0.42503 0.43682 0.44660 0.44904 0.46239 0.47358 0.48112 0.50254 0.51522 0.55894 0.87116 RFO step: Lambda=-3.56366924D-08. 1 2 3 0.00101242 0.00000102 0.00000000 0.00000103 0.00000051 0.00000051 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.40332 2.69028 2.65559 1.92830 2.65344 2.78000 2.77640 2.92337 2.94587 2.94604 2.92959 2.68754 2.67793 2.09157 2.08813 2.08901 2.08816 2.09117 2.08901 2.08943 2.08948 2.08941 2.65675 2.07203 2.66955 2.06783 2.68811 2.67836 2.07656 2.06216 2.09258 2.09241 2.07974 2.09798 2.09724 2.08139 2.22722 1.99927 2.05669 2.06301 2.15573 2.06443 1.91064 1.91097 1.95896 1.90508 1.88894 1.88845 2.09487 2.15161 2.03670 1.92522 1.94838 1.93341 1.88260 1.89066 1.88159 1.94904 1.92459 1.93347 1.88254 1.88147 1.89075 1.94892 1.91383 1.94921 1.87935 1.89110 1.87876 2.12392 2.09350 2.06576 2.14048 2.09209 2.05062 2.04574 2.16692 2.07052 2.10617 2.08590 2.09112 2.08858 2.11614 2.07847 2.15458 2.13272 1.99589 1.93916 1.93781 1.88331 1.89963 1.90147 1.90181 1.96256 1.95918 1.89999 1.90193 1.86786 1.86770 3.14052 -0.00208 0.00250 -3.14009 -0.01328 3.12826 3.12464 -0.01701 -0.01061 3.13103 3.12773 -0.01381 -2.07777 2.08865 0.00563 1.06689 -1.04987 -3.13289 1.10301 -1.04908 -3.11349 -2.04183 2.08927 0.02485 1.05180 -2.08985 -1.03600 2.10553 -3.13349 0.00804 -3.13274 -1.03989 1.05721 -1.04132 1.05154 -3.13455 1.01028 3.10314 -1.08295 1.03199 3.12477 -1.06544 -1.05922 1.03356 3.12653 -3.11114 -1.01836 1.07462 1.05518 3.13675 -1.06542 -3.11758 -1.03600 1.04501 -1.05534 1.02623 3.10725 3.14126 0.00023 -0.00027 -3.14131 -3.14129 -0.00073 0.00025 3.14081 0.00014 -3.14133 3.14118 -0.00029 -0.00008 3.14041 -3.14066 -0.00017 3.14068 -0.00103 0.00003 3.14150 -3.14064 0.00202 -0.00006 -3.14058 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00006 0.00001 -0.00007 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 0.00006 -0.00002 0.00003 0.00009 -0.00013 -0.00006 0.00004 0.00002 0.00003 0.00001 -0.00004 0.00002 0.00005 -0.00007 0.00003 -0.00005 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00017 0.00012 0.00004 -0.00002 0.00014 -0.00010 -0.00006 -0.00003 0.00000 0.00005 0.00014 -0.00010 0.00113 0.00131 -0.00035 -0.00017 -0.00048 -0.00038 0.00104 0.00114 -0.00037 -0.00047 0.00139 0.00128 -0.00151 -0.00144 -0.00142 -0.00317 -0.00311 -0.00308 -0.00052 -0.00052 -0.00038 0.00124 0.00124 0.00138 -0.00012 -0.00007 -0.00015 -0.00010 -0.00014 -0.00009 0.00005 0.00002 0.00003 0.00009 0.00006 0.00007 0.00007 0.00003 0.00004 -0.00017 -0.00017 -0.00019 -0.00015 -0.00014 -0.00016 -0.00015 -0.00015 -0.00017 -0.00025 -0.00024 -0.00023 -0.00031 -0.00029 -0.00029 -0.00029 -0.00027 -0.00027 0.00018 0.00017 0.00013 0.00012 -0.00011 -0.00011 -0.00006 -0.00006 -0.00009 -0.00003 -0.00007 -0.00002 -0.00006 0.00008 -0.00006 0.00007 0.00014 0.00008 -0.00004 -0.00009 -0.00008 -0.00021 0.00011 -0.00003 0.00001 -0.00006 0.00000 0.00000 -0.00008 0.00000 0.00004 -0.00010 0.00000 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00005 -0.00003 -0.00005 0.00009 -0.00007 -0.00002 -0.00004 -0.00012 0.00016 0.00005 -0.00003 0.00002 -0.00005 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00006 -0.00006 0.00003 -0.00007 0.00004 -0.00006 0.00006 0.00001 0.00002 0.00011 -0.00014 0.00005 0.00006 0.00002 -0.00005 -0.00015 0.00006 -0.00007 -0.00004 0.00009 0.00012 0.00031 0.00025 0.00015 0.00009 -0.00001 0.00005 -0.00036 -0.00030 -0.00133 -0.00135 -0.00122 -0.00100 -0.00102 -0.00089 -0.00073 -0.00076 -0.00088 -0.00108 -0.00111 -0.00123 -0.00016 -0.00019 -0.00011 -0.00015 -0.00015 -0.00019 0.00011 0.00012 0.00013 0.00008 0.00009 0.00010 0.00008 0.00009 0.00009 -0.00013 -0.00012 -0.00011 -0.00015 -0.00013 -0.00012 -0.00010 -0.00008 -0.00008 0.00048 0.00045 0.00048 0.00053 0.00050 0.00053 0.00048 0.00044 0.00047 -0.00002 0.00004 0.00002 0.00007 0.00002 0.00009 -0.00001 0.00005 0.00000 0.00007 -0.00005 0.00002 -0.00001 -0.00003 -0.00007 -0.00009 0.00000 -0.00007 -0.00002 -0.00010 0.00000 0.00001 0.00003 0.00005 -0.00002 -0.00005 0.00004 -0.00001 -0.00005 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00006 0.00002 -0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00005 0.00000 -0.00005 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00007 -0.00009 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00007 -0.00010 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00024 0.00018 0.00005 0.00000 0.00025 -0.00024 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00004 0.00105 0.00127 -0.00027 -0.00005 -0.00018 -0.00013 0.00118 0.00123 -0.00038 -0.00042 0.00103 0.00098 -0.00284 -0.00279 -0.00264 -0.00417 -0.00413 -0.00397 -0.00125 -0.00128 -0.00126 0.00016 0.00013 0.00015 -0.00028 -0.00026 -0.00026 -0.00025 -0.00030 -0.00028 0.00017 0.00014 0.00016 0.00017 0.00015 0.00016 0.00014 0.00012 0.00013 -0.00031 -0.00028 -0.00030 -0.00030 -0.00027 -0.00029 -0.00025 -0.00023 -0.00024 0.00023 0.00021 0.00025 0.00023 0.00021 0.00024 0.00019 0.00017 0.00020 0.00017 0.00020 0.00015 0.00019 -0.00009 -0.00002 -0.00007 0.00000 -0.00009 0.00004 -0.00012 0.00000 -0.00007 0.00005 -0.00014 -0.00002 0.00014 0.00002 -0.00006 -0.00019 -0.00008 -0.00020 0.00013 0.00002 2.40330 2.69023 2.65562 1.92829 2.65339 2.78000 2.77642 2.92333 2.94588 2.94602 2.92960 2.68756 2.67795 2.09155 2.08811 2.08898 2.08814 2.09116 2.08899 2.08942 2.08947 2.08939 2.65670 2.07205 2.66946 2.06785 2.68811 2.67837 2.07654 2.06214 2.09254 2.09242 2.07973 2.09800 2.09720 2.08137 2.22727 1.99927 2.05664 2.06300 2.15572 2.06447 1.91063 1.91099 1.95900 1.90506 1.88892 1.88845 2.09489 2.15168 2.03661 1.92522 1.94835 1.93339 1.88260 1.89068 1.88163 1.94904 1.92462 1.93346 1.88254 1.88147 1.89073 1.94891 1.91387 1.94921 1.87932 1.89110 1.87877 2.12396 2.09347 2.06575 2.14055 2.09199 2.05064 2.04573 2.16697 2.07049 2.10618 2.08588 2.09113 2.08858 2.11619 2.07842 2.15457 2.13268 1.99593 1.93892 1.93799 1.88336 1.89963 1.90172 1.90156 1.96255 1.95921 1.90000 1.90194 1.86785 1.86766 3.14157 -0.00080 0.00223 -3.14014 -0.01345 3.12813 3.12582 -0.01578 -0.01099 3.13061 3.12876 -0.01282 -2.08061 2.08586 0.00299 1.06272 -1.05400 -3.13687 1.10176 -1.05036 -3.11475 -2.04167 2.08940 0.02500 1.05152 -2.09011 -1.03627 2.10529 -3.13379 0.00776 -3.13258 -1.03975 1.05737 -1.04115 1.05168 -3.13439 1.01042 3.10326 -1.08281 1.03169 3.12449 -1.06574 -1.05952 1.03329 3.12624 -3.11139 -1.01858 1.07437 1.05541 3.13696 -1.06517 -3.11735 -1.03580 1.04525 -1.05515 1.02640 3.10745 3.14143 0.00044 -0.00013 -3.14112 -3.14138 -0.00075 0.00017 3.14080 0.00006 -3.14129 3.14106 -0.00028 -0.00015 3.14046 -3.14080 -0.00019 3.14083 -0.00101 -0.00003 3.14132 -3.14073 0.00182 0.00007 -3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004596 0.001012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247998e-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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 14 11 14 30 14 15 16 5 6 7 8 9 10 17 18 19 20 21 22 23 24 25 12 26 13 27 12 13 28 29 31 32 33 34 35 36 1.2718 1.4236 1.4053 1.0204 1.4041 1.4711 1.4692 1.547 1.5589 1.559 1.5503 1.4222 1.4171 1.1068 1.105 1.1055 1.105 1.1066 1.1055 1.1057 1.1057 1.1057 1.4059 1.0965 1.4127 1.0943 1.4225 1.4173 1.0989 1.0912 1.1073 1.1073 1.1006 1.1102 1.1098 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 14 14 15 5 5 5 6 6 7 4 4 9 4 4 4 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 12 5 5 13 2 2 12 9 9 11 10 10 11 1 1 2 3 3 3 31 31 32 3 3 3 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 30 30 15 16 16 6 7 8 7 8 8 9 10 10 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 12 13 13 11 28 28 11 29 29 2 3 3 31 32 33 32 33 33 34 35 36 35 36 36 127.6102 114.5499 117.8396 118.202 123.5145 118.2833 109.4714 109.4906 112.24 109.153 108.2285 108.2002 120.0274 123.2783 116.6943 110.3071 111.6338 110.7761 107.8653 108.3271 107.8073 111.6715 110.2712 110.7799 107.8615 107.8002 108.332 111.6652 109.6545 111.6815 107.6788 108.352 107.6448 121.6919 119.9486 118.3595 122.6403 119.8678 117.4918 117.2125 124.1554 118.6321 120.6745 119.513 119.8125 119.6669 121.2458 119.0873 123.4485 122.1956 114.3559 111.1055 111.0283 107.9058 108.841 108.946 108.9654 112.4464 112.2525 108.8611 108.9726 107.0206 107.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 30 30 11 11 30 30 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 2 2 13 13 2 2 12 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 12 13 12 13 1 3 1 3 1 2 1 2 31 32 33 31 32 33 34 35 36 34 35 36 9 10 9 10 9 10 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 26 12 26 13 27 13 27 11 28 11 28 11 29 11 29 9 28 9 28 10 29 10 179.9384 -0.1189 0.1433 -179.9141 -0.7608 179.2363 179.0285 -0.9744 -0.6081 179.3948 179.2059 -0.7912 -119.0476 119.6708 0.3224 61.1284 -60.1531 -179.5016 63.1979 -60.1077 -178.39 -116.9882 119.7061 1.4239 60.264 -119.7393 -59.3586 120.6382 -179.536 0.4607 -179.493 -59.5812 60.5737 -59.6632 60.2486 -179.5964 57.8849 177.7967 -62.0484 59.1288 179.0364 -61.045 -60.6891 59.2185 179.137 -178.2551 -58.3475 61.5711 60.4571 179.7226 -61.044 -178.6242 -59.3587 59.8747 -60.4666 58.7989 178.0323 179.9812 0.0133 -0.0158 -179.9836 -179.9827 -0.0419 0.0141 179.9549 0.0081 -179.9848 179.9765 -0.0164 -0.0047 179.9323 -179.9468 -0.0098 179.948 -0.0592 0.002 179.9949 -179.9456 0.116 -0.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.1518999999999 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331071 0.000000 2.314903 2.377074 0.000000 6.674580 5.676397 7.865412 0.000000 5.252644 4.138784 6.346207 1.537613 0.000000 7.613959 6.363921 8.484850 1.544111 2.519142 0.000000 7.438494 6.364852 8.674772 1.544151 2.519338 2.517176 0.000000 6.972169 6.458172 8.456625 1.545503 2.583738 2.486354 2.486188 0.000000 5.345626 3.690797 6.011183 2.499998 1.372185 3.025211 3.024629 3.845772 0.000000 4.243541 3.690919 5.647519 2.500017 1.372419 3.558643 3.559955 2.821470 2.415912 0.000000 3.012324 1.395180 3.673407 4.281217 2.743604 5.015855 5.016690 5.105902 2.416077 2.416038 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0.74887 0.56627 0.93436 0.94605 0.77200 0.03250 0.19791 0.25334 1.17433 0.81403 0.76758 0.26399 0.82361 0.96248 0.82142 -0.10380 -0.19669 0.16920 1.17427 0.81404 0.74229 0.55259 0.93085 0.91538 0.81157 0.15044 0.15286 0.26909 1.17428 0.81397 0.74758 0.54783 0.94600 0.92762 0.78058 0.11211 0.11701 0.23264 1.17443 0.81442 0.78759 0.13582 0.84514 0.86388 0.80540 0.10748 0.08202 0.14419 1.17422 0.81439 0.73535 0.68948 0.82872 0.92525 0.95176 0.11513 0.19552 0.20020 1.17422 0.81440 0.73458 0.69994 0.96633 0.79756 0.94586 0.23568 0.08395 0.21275 0.51545 0.27463 0.51754 0.26884 0.51453 0.26007 0.51757 0.26916 0.51548 0.27524 0.51433 0.25806 0.51557 0.26317 0.51534 0.26256 0.51569 0.26578 0.52208 0.23494 0.52295 0.21598 0.52150 0.25829 0.51393 0.19659 0.50311 0.18326 0.51785 0.25726 0.51717 0.25550 0.50774 0.20988 0.51787 0.24834 0.51520 0.23935 0.51468 0.24385 2.0338 -3.7432 1.3426 4.4666 -76.7095 -94.4990 -100.9923 -11.3628 4.4687 3.6790 14.0241 -3.7654 -10.2587 -11.3628 4.4687 3.6790 118.0196 -12.1832 -3.9396 4.2050 -25.7514 18.4381 12.3076 1.2776 -1.6612 3.7145 -5923.3413 -766.4898 -356.0627 -55.3743 70.6043 5.6348 13.8309 -7.2029 -5.4156 -1215.7285 -1165.8650 -194.6736 11.6059 10.5547 -5.6709 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 0 200.1518999999999 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358473 0.000000 2.343496 2.360915 0.000000 6.814755 5.846164 8.138365 0.000000 5.361466 4.300385 6.593607 1.546979 0.000000 7.660312 6.510895 8.811299 1.558889 2.535942 0.000000 7.660450 6.510827 8.817628 1.558979 2.536317 2.540720 0.000000 7.108036 6.633583 8.777883 1.550273 2.571361 2.519009 2.518631 0.000000 5.368856 3.730283 6.090575 2.572481 1.422183 3.098372 3.090831 3.899381 0.000000 4.261248 3.780052 5.858261 2.609040 1.417100 3.657941 3.664746 2.922062 2.416922 0.000000 2.975872 1.423635 3.732793 4.425445 2.878765 5.149025 5.148917 5.232809 2.457742 2.446723 0.000000 4.378359 2.429470 4.765012 3.878524 2.469809 4.407623 4.402080 5.039523 1.405893 2.798246 1.422485 0.000000 2.899224 2.510231 4.460015 3.915693 2.482595 4.832402 4.837455 4.332068 2.819092 1.412663 1.417330 2.442228 0.000000 1.271781 1.405276 1.404138 6.847549 5.315450 7.589613 7.591923 7.407617 4.985988 4.485621 2.538389 3.775092 3.077579 0.000000 2.785724 3.716933 1.471111 9.303954 7.778160 10.029390 10.033592 9.784403 7.422099 6.876491 4.994882 6.146277 5.465461 2.467416 0.000000 3.696545 2.795499 1.469207 8.574007 7.040611 9.119165 9.132179 9.426107 6.257186 6.570932 4.197922 4.854833 5.255670 2.531463 2.524081 0.000000 8.691391 7.598687 9.902807 2.202899 3.503937 1.106810 2.779680 2.741435 4.120955 4.581048 6.223061 5.469786 5.838111 8.665696 11.109148 10.217055 0.000000 7.803664 6.350351 8.670898 2.218393 2.797363 1.104993 2.803896 3.500619 2.813283 4.086681 5.071406 4.081665 5.063406 7.551146 9.974550 8.801394 1.787857 0.000000 7.382952 6.400948 8.601775 2.207877 2.792624 1.105455 3.513566 2.782731 3.426211 3.603943 5.094152 4.542099 4.689727 7.379654 9.756085 8.979800 1.793465 1.786103 0.000000 7.798315 6.344950 8.671879 2.218959 2.794761 2.808101 1.105008 3.500758 2.801218 4.089145 5.066257 4.071018 5.063615 7.547989 9.973119 8.809826 3.149934 2.618403 3.828666 0.000000 8.692717 7.598052 9.908353 2.202361 3.503700 2.775392 1.106600 2.744135 4.112787 4.587785 6.222471 5.463311 5.843226 8.667982 11.113433 10.227692 2.554369 3.137943 3.793907 1.787655 0.000000 7.387897 6.407215 8.619181 2.208007 2.797008 3.513541 1.105458 2.778294 3.420672 3.618703 5.099969 4.539671 4.702970 7.389510 9.769292 9.009557 3.795303 3.827207 4.377911 1.786036 1.793352 0.000000 6.824216 6.560490 8.603290 2.211675 2.850802 3.503392 2.780087 1.105679 4.202089 2.869148 5.212034 5.197164 4.193922 7.221183 9.532389 9.339961 3.764951 4.383605 3.810252 3.811661 3.103172 2.581540 0.000000 8.212794 7.698572 9.870364 2.186099 3.522083 2.740841 2.735614 1.105706 4.737893 4.020902 6.286982 5.978266 5.432773 8.505655 10.888941 10.484751 2.497200 3.755046 3.120754 3.753319 2.494785 3.107051 1.785398 0.000000 6.833639 6.568576 8.607443 2.211870 2.855652 2.775926 3.503111 1.105666 4.210150 2.871701 5.219839 5.206248 4.198780 7.228374 9.538461 9.338968 3.090967 3.810184 2.581689 4.384042 3.764130 3.809238 1.793000 1.785000 0.000000 6.398456 4.583987 6.915253 2.771176 2.186737 2.950918 2.936243 4.283399 1.096473 3.421014 3.438618 2.154819 3.915254 5.913049 8.300914 6.899751 3.853002 2.329442 3.493686 2.308354 3.837470 3.478631 4.712989 4.927797 4.721524 0.000000 4.663550 4.654358 6.542363 2.831894 2.179454 3.937593 3.948322 2.523742 3.419215 1.094250 3.422073 3.892132 2.149455 5.140289 7.406221 7.403230 4.695458 4.606212 3.801799 4.612462 4.707154 3.821557 2.296610 3.606103 2.293720 4.343280 0.000000 4.895594 2.638404 4.750022 4.741736 3.457293 5.097622 5.088941 6.019019 2.169363 3.897046 2.187516 1.098868 3.441002 4.041878 6.204943 4.503114 6.130436 4.563200 5.275595 4.548988 6.120330 5.268561 6.213836 6.899888 6.223983 2.468061 4.990990 0.000000 2.179575 2.756272 4.178487 4.795620 3.470628 5.741983 5.749011 4.944630 3.910333 2.187624 2.168742 3.429805 1.091249 2.784801 4.932940 5.232193 6.708740 6.065105 5.500860 6.067072 6.716469 5.517064 4.675983 6.046768 4.679613 5.006439 2.484122 4.341476 0.000000 3.244337 1.020412 2.489636 6.290019 4.778089 6.836102 6.832624 7.249207 3.924153 4.514209 2.067637 2.520706 3.376627 2.086949 3.957307 2.334571 7.924701 6.512647 6.787451 6.503699 7.920314 6.788447 7.242410 8.274548 7.252052 4.587164 5.474190 2.279127 3.753612 0.000000 3.543893 4.357146 2.136252 9.962961 8.438898 10.774105 10.564354 10.463028 8.038836 7.567243 5.653390 6.745528 6.167221 3.202829 1.107348 2.834576 11.846394 10.694977 10.582065 10.471256 11.655299 10.217155 10.134841 11.563100 10.298535 8.884603 8.103929 6.734768 5.653194 4.492449 0.000000 3.544074 4.364178 2.135221 9.961681 8.438577 10.559103 10.778264 10.459476 8.043504 7.563036 5.656775 6.752721 6.163724 3.205715 1.107254 2.826341 11.649155 10.473776 10.201679 10.695633 11.849606 10.595003 10.288279 11.560114 10.135820 8.891561 8.096283 6.746699 5.645660 4.506609 1.801156 0.000000 2.254575 3.876333 2.090677 9.046767 7.566133 9.842266 9.843933 9.359932 7.413123 6.512796 4.956070 6.249524 5.135336 2.480359 1.100551 3.429085 10.893941 9.908969 9.529092 9.904917 10.896553 9.537136 9.049267 10.463983 9.057507 8.374824 6.897455 6.495963 4.420413 4.370773 1.796885 1.797026 0.000000 4.104726 2.846027 2.153302 8.375668 6.872525 8.997743 8.750774 9.309322 5.993847 6.531432 4.136270 4.607270 5.293470 2.908681 3.262908 1.110205 10.072536 8.627089 8.993877 8.355805 9.849912 8.571089 9.178717 10.341565 9.353189 6.555141 7.418823 4.147632 5.401473 2.212492 3.315260 3.772466 4.096828 0.000000 4.081194 2.814175 2.150624 8.322823 6.821414 8.686510 8.958182 9.255141 5.949182 6.478602 4.093330 4.567654 5.244283 2.885831 3.277550 1.109811 9.787153 8.298991 8.490565 8.586277 10.028938 8.970793 9.299870 10.287462 9.123805 6.514303 7.364141 4.118971 5.354216 2.196674 3.795794 3.337939 4.101441 1.807042 0.000000 4.445108 3.874822 2.101895 9.673558 8.138527 10.206174 10.227011 10.507587 7.353868 7.635609 5.287278 5.950059 6.296175 3.414561 2.535171 1.101423 11.305899 9.876265 10.044085 9.892933 11.323801 10.087567 10.404273 11.571857 10.397930 7.975218 8.435512 5.553927 6.185543 3.430392 2.595234 2.563660 3.605306 1.778077 1.777651 0.000000 1.6066667 0.1961568 0.1823923 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 46756 LenC2= 8146 LenP2D= 26358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.762836542300 -690.721895245620 0.040941296680 -691.032495591890 -0.310600346270 -691.017183691486 0.015311900404 -691.146283507297 -0.129099815812 -691.184416040825 -0.038132533527 -691.185365559532 -0.000949518708 -691.185577945242 -0.000212385710 -691.185585594302 -0.000007649060 -691.185709773714 -0.000124179412 -691.185709145550 0.000000628164 -691.185710215265 -0.000001069715 -691.185710210974 0.000000004291 -691.185710245499 -0.000000034525 -691.185710247079 -0.000000001580 -691.185710247177 -0.000000000098 -691.185710247192 -0.000000000016 -691.185710247 17 6.885874942482e+02 -3.782424566783e+03 1.315867276210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.00141120e-01 -1.47268241e+00 5.28238115e-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 35 36 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006414829 0.048430028 -0.006545541 0.020712729 -0.017004954 0.000876705 -0.016742909 -0.001548694 0.000575307 -0.011348970 0.000252008 0.000690541 -0.067413346 0.017145405 0.007383280 -0.001033277 -0.002400171 0.002710089 -0.001364269 -0.001131485 -0.003350684 0.001248506 0.000100312 0.000005978 0.020959295 -0.020492559 -0.005071370 0.030053869 0.008523522 0.000567505 0.010962232 0.014910822 -0.003753396 -0.001626148 -0.016087393 -0.003756328 -0.004435225 0.020309386 0.007663656 0.017639904 -0.033259987 0.008757201 -0.004831953 0.001093912 -0.004926627 -0.003366634 0.004872609 -0.002944117 -0.006753972 0.001725841 0.000063838 0.002218818 -0.006175513 -0.001867414 0.003235889 0.001697842 0.004970543 0.002298485 -0.006370531 -0.000922071 -0.006757983 0.001431934 0.001498972 0.002568064 0.003497353 -0.004270112 0.003054794 0.004006255 -0.004041312 -0.005687315 -0.002604226 -0.000183067 0.003617956 0.002300244 0.004795005 -0.005781461 -0.003222211 -0.000193191 -0.006848453 0.003029650 0.001028364 0.004832776 -0.006179158 -0.001754860 0.009924860 0.000240878 -0.003371277 0.001891136 -0.004296488 0.000835537 0.009808577 0.000122124 -0.003236058 0.005490416 0.002094493 0.007740820 -0.004070864 0.003433869 -0.002271793 0.004035693 -0.012928510 -0.004748185 -0.004224721 -0.004410826 0.004956187 0.004148327 -0.001105778 0.002087877 0.067413346 0.011493780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.207168610258 -691.207181293647 -0.000012683389 -691.207181275757 0.000000017890 -691.207181312232 -0.000000036475 -691.207181320761 -0.000000008529 -691.207181321152 -0.000000000391 -691.207181321188 -0.000000000036 -691.207181321192 -0.000000000004 -691.207181321 8 6.876313487822e+02 -3.748231717356e+03 1.299336857311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 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 -18.719752 -14.032579 -14.029699 -10.019864 -9.946518 -9.944036 -9.921634 -9.912453 -9.900058 -9.897337 -9.895469 -9.889942 -9.884913 -9.875944 -9.875920 -9.875525 -0.951797 -0.861120 -0.844313 -0.767140 -0.727364 -0.669820 -0.665828 -0.663508 -0.623114 -0.609255 -0.607490 -0.559399 -0.548891 -0.506826 -0.494293 -0.483915 -0.466887 -0.429594 -0.426457 -0.411022 -0.399976 -0.387226 -0.381930 -0.371407 -0.371248 -0.367647 -0.363769 -0.361103 -0.351888 -0.345469 -0.339493 -0.330323 -0.321434 -0.313181 -0.310470 -0.300354 -0.283702 -0.276300 -0.268062 -0.252660 -0.215213 -0.203430 -0.198948 -0.177008 -0.027017 -0.025960 0.025384 0.045177 0.070963 0.079879 0.091371 0.094716 0.107797 0.109735 0.120337 0.124483 0.127677 0.128755 0.136940 0.140497 0.151979 0.155231 0.162650 0.164483 0.171913 0.172573 0.175744 0.182861 0.189680 0.190697 0.193509 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22.806985 31.490289 31.530864 41.569901 29.117817 22.044857 22.047417 15.960176 15.957905 15.956971 15.957798 15.960562 15.954339 15.955186 15.954511 15.954184 15.953816 15.956474 15.956811 15.956300 2.284942 2.225259 1.909896 1.485299 1.433243 1.521750 1.574233 1.620508 1.657706 1.331362 1.335848 1.546042 1.479564 1.633466 1.408800 1.314460 1.429435 1.033363 1.307441 1.300284 1.286153 1.227473 0.964093 1.143835 1.150100 1.208068 1.175081 1.327895 1.489334 1.402800 0.983441 1.744414 1.191916 1.137433 1.087865 1.290269 1.239058 1.410653 1.382663 1.476617 1.137044 2.391421 1.953095 1.536929 1.440024 1.625682 2.158456 1.271276 1.530544 1.110904 1.295397 1.082080 1.053461 1.644861 1.251502 1.364514 1.288143 1.138055 0.985810 1.270371 1.107952 1.334860 1.566881 1.265655 1.017728 1.098467 1.353467 0.952030 1.161683 0.683815 1.280656 1.705544 1.242120 1.199625 1.363580 1.720619 1.493909 1.283423 1.399033 1.894868 1.762231 1.810764 1.387522 1.516487 1.751081 1.223339 1.088653 1.112080 1.544734 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.264082 -0.504650 -0.151842 0.149848 0.564179 -0.722281 -0.721024 -0.774433 -0.415066 -0.439518 0.503848 -0.513379 -0.399618 0.239633 -0.630006 -0.665264 0.209924 0.213616 0.225403 0.213271 0.209276 0.227610 0.221269 0.222093 0.218532 0.242979 0.261068 0.220208 0.289475 0.313635 0.224884 0.227321 0.282378 0.233794 0.245450 0.241471 0.00000 -9.94404 -9.92163 -9.91245 -9.90006 -9.89734 -9.89547 -9.88994 -9.88491 -9.87594 -9.87592 -9.87552 -0.95180 -0.86112 -0.84431 -0.76714 -0.72736 -0.66982 -0.66583 -0.66351 -0.62311 -0.60926 -0.60749 -0.55940 -0.54889 -0.50683 -0.49429 -0.48392 -0.46689 -0.42959 -0.42646 -0.41102 -0.39998 -0.38723 -0.38193 -0.37141 -0.37125 -0.36765 -0.36377 -0.36110 -0.35189 -0.34547 -0.33949 -0.33032 -0.32143 -0.31318 -0.31047 -0.30035 -0.28370 -0.27630 -0.26806 -0.25266 -0.21521 -0.20343 -0.19895 -0.17701 -0.02702 -0.02596 0.02538 0.04518 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22.56289 22.59182 22.60700 22.63818 22.64170 22.67315 22.72736 22.74722 22.80698 31.49029 31.53086 41.56990 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 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 -18.71975 -14.03258 -14.02970 -10.01986 -9.94652 -9.94404 -9.92163 -9.91245 -9.90006 -9.89734 -9.89547 -9.88994 -9.88491 -9.87594 -9.87592 -9.87552 -0.95180 -0.86112 -0.84431 -0.76714 -0.72736 -0.66982 -0.66583 -0.66351 -0.62311 -0.60926 -0.60749 -0.55940 -0.54889 -0.50683 -0.49429 -0.48392 -0.46689 -0.42959 -0.42646 -0.41102 -0.39998 -0.38723 -0.38193 -0.37141 -0.37125 -0.36765 -0.36377 -0.36110 -0.35189 -0.34547 -0.33949 -0.33032 -0.32143 -0.31318 -0.31047 -0.30035 -0.28370 -0.27630 -0.26806 -0.25266 -0.21521 -0.20343 -0.19895 -0.17701 -0.02702 -0.02596 0.02538 0.04518 0.07096 0.07988 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-0.07404 -0.10282 -0.03111 -0.67907 -0.07190 -0.28742 -0.65460 -0.01750 -0.79814 -0.02945 -0.06726 -0.33626 -0.06874 0.04643 -0.31035 0.14230 0.01927 0.76317 0.07787 -0.00867 0.00204 -0.81504 -0.43817 -0.07896 -0.52961 0.01818 0.70551 0.87893 -0.16502 0.24624 -0.00582 -0.15945 0.63044 1.15727 -0.17590 0.87531 0.56710 0.83641 0.37112 0.06367 -0.42066 0.03886 -0.81900 -0.62757 -0.00231 0.24172 0.34055 -0.26664 0.13963 0.57575 0.98007 -0.01545 0.61416 1.65863 0.30471 -0.43898 -0.27651 0.18091 0.30016 -0.02948 -0.17486 -0.02818 -0.05091 -0.10974 -0.01167 0.01566 0.00624 -0.00655 -0.00003 0.00035 0.00561 -0.00415 0.01398 0.00037 0.06410 0.02478 -0.01801 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13249 0.85924 0.96810 0.86153 1.29090 1.01477 1.08422 0.45421 0.23456 0.41769 1.15908 0.83119 0.81609 0.75440 0.96220 0.98173 1.19009 0.14578 0.16260 0.49760 1.15912 0.83123 0.81244 0.68092 0.94003 0.93010 1.22091 0.08935 0.04936 0.45220 1.17439 0.81396 0.72532 0.51614 0.84920 0.86057 0.85145 0.05843 0.00955 0.00761 1.17441 0.81392 0.75198 0.42773 0.89871 0.90749 0.76965 -0.16436 -0.30506 0.20247 1.17429 0.81426 0.72607 0.69837 0.90632 0.90232 0.88546 0.20905 0.20617 0.17876 1.17429 0.81426 0.72605 0.69848 0.90800 0.91158 0.87464 0.21122 0.22385 0.15897 1.17426 0.81424 0.72381 0.71425 0.91230 0.87219 0.91791 0.24318 0.14470 0.23039 1.17437 0.81402 0.75032 0.54100 0.92043 0.92875 0.76843 0.10890 0.13825 0.24775 1.17438 0.81395 0.74806 0.59455 0.92058 0.93618 0.75805 0.02714 0.18220 0.26412 1.17439 0.81408 0.76448 0.31839 0.80550 0.95516 0.80911 -0.10219 -0.20863 0.19293 1.17433 0.81406 0.74254 0.56977 0.92278 0.90652 0.80199 0.15820 0.13699 0.27661 1.17434 0.81401 0.74787 0.56790 0.93409 0.92567 0.76887 0.07388 0.12215 0.23953 1.17447 0.81444 0.78940 0.12847 0.84543 0.85948 0.79223 0.07832 0.05821 0.16154 1.17425 0.81440 0.73219 0.70313 0.83651 0.90923 0.94159 0.12729 0.19113 0.20214 1.17424 0.81443 0.73129 0.71393 0.95605 0.78945 0.94605 0.24897 0.08638 0.21000 0.51110 0.28357 0.51334 0.27414 0.51065 0.26549 0.51339 0.27428 0.51118 0.28346 0.51064 0.26548 0.51152 0.27058 0.51148 0.27439 0.51157 0.27095 0.51821 0.25772 0.51882 0.23699 0.51680 0.27520 0.50545 0.18809 0.50044 0.17962 0.51201 0.26507 0.51205 0.26532 0.50255 0.20764 0.51039 0.25489 0.51036 0.25415 0.51102 0.24132 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 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.317713 -0.500750 -0.165647 0.133379 0.523051 -0.701073 -0.701329 -0.747237 -0.392205 -0.419203 0.476779 -0.503781 -0.368296 0.298004 -0.631866 -0.670780 0.205328 0.212519 0.223858 0.212330 0.205361 0.223877 0.217899 0.214122 0.217480 0.224070 0.244192 0.207994 0.306463 0.319947 0.222913 0.222636 0.289806 0.234720 0.235488 0.247663 0.00000 7.57281064e-01 -1.60492105e+00 -1.34221489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9248 -4.0793 -0.3412 4.5235 -73.9771 -94.5541 -101.9689 -13.0975 -0.3711 0.0347 16.1896 -4.3874 -11.8022 -13.0975 -0.3711 0.0347 125.9825 -17.9724 -37.7652 6.6367 -34.9643 -10.1029 10.0700 2.4212 -14.3417 -2.9568 -6170.6361 -796.1192 -317.6960 -60.7499 -37.4433 27.3039 -22.9952 -64.1681 -26.2802 -1281.9850 -1241.9550 -195.2641 -11.1925 -21.0189 10.6659 0 -691.2071813 5.059E-9 1.844E-5 12.0365645,-3.2619189,-8.7746456,-9.7376365,-0.2759283,0.0258031 C01 [X(C13H20N2O1)] 0.7572811 -1.604921 -0.1342215 @ -0.000004204 -0.000004006 0.000000449 -0.000042590 0.000017676 -0.000023187 0.000010890 0.000012195 0.000049371 0.000041012 -0.000001248 0.000002189 -0.000051540 0.000016814 0.000003435 -0.000013983 -0.000004303 0.000011919 -0.000012264 -0.000003840 -0.000009100 -0.000017903 0.000000127 0.000008760 0.000058088 -0.000007322 -0.000000258 0.000082200 -0.000023757 -0.000012653 0.000039047 0.000001173 0.000011889 -0.000035840 -0.000005024 0.000009739 -0.000057076 0.000019003 -0.000002364 0.000026793 -0.000031574 0.000006654 0.000003435 0.000017848 -0.000034877 -0.000009648 -0.000004506 0.000013027 0.000008544 -0.000002065 -0.000002058 -0.000002384 0.000014316 -0.000001529 -0.000004626 -0.000000128 -0.000011564 0.000000714 0.000011930 0.000003605 0.000007872 -0.000000547 -0.000001418 -0.000004296 -0.000001906 0.000008699 -0.000006079 -0.000004960 0.000003861 0.000007888 0.000006752 -0.000002090 -0.000002159 -0.000004235 -0.000007636 -0.000004381 0.000000319 -0.000005647 -0.000006649 -0.000003814 0.000003304 -0.000003343 0.000008708 -0.000003199 0.000003320 -0.000013575 -0.000005815 0.000002288 0.000003490 0.000006752 -0.000005273 -0.000028017 0.000010164 -0.000009970 0.000021120 0.000002191 0.000005490 -0.000003789 0.000013296 0.000003974 -0.000013410 -0.000013104 0.000002437 0.000015076 -0.000018413 -0.000009783 -0.000004523 -0.000014389 200.1518999999999 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000094440 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15645.inp" -scrdir="/scratch/" chk=000094440-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 000094440 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000150 0.000049 0.098488 0.017727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.793322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.0563038316 200 464 200 60 60 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 36 36 36 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 0 200.1518999999999 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358474 0.000000 2.343496 2.360915 0.000000 6.814755 5.846164 8.138365 0.000000 5.361467 4.300385 6.593607 1.546979 0.000000 7.660313 6.510895 8.811299 1.558889 2.535942 0.000000 7.660451 6.510828 8.817628 1.558980 2.536318 2.540720 0.000000 7.108036 6.633583 8.777883 1.550273 2.571361 2.519010 2.518631 0.000000 5.368856 3.730283 6.090575 2.572481 1.422183 3.098372 3.090831 3.899382 0.000000 4.261248 3.780051 5.858260 2.609040 1.417100 3.657941 3.664746 2.922062 2.416922 0.000000 2.975872 1.423636 3.732793 4.425445 2.878766 5.149025 5.148918 5.232809 2.457742 2.446723 0.000000 4.378359 2.429470 4.765012 3.878524 2.469808 4.407622 4.402080 5.039523 1.405892 2.798246 1.422485 0.000000 2.899225 2.510232 4.460016 3.915692 2.482595 4.832402 4.837455 4.332068 2.819091 1.412662 1.417331 2.442228 0.000000 1.271782 1.405276 1.404138 6.847549 5.315450 7.589613 7.591923 7.407617 4.985988 4.485621 2.538389 3.775092 3.077580 0.000000 2.785724 3.716933 1.471111 9.303954 7.778160 10.029390 10.033593 9.784402 7.422099 6.876491 4.994882 6.146277 5.465462 2.467415 0.000000 3.696545 2.795499 1.469207 8.574007 7.040611 9.119165 9.132179 9.426107 6.257186 6.570931 4.197922 4.854833 5.255671 2.531462 2.524081 0.000000 8.691391 7.598687 9.902807 2.202899 3.503936 1.106810 2.779680 2.741435 4.120955 4.581048 6.223061 5.469786 5.838111 8.665696 11.109148 10.217055 0.000000 7.803664 6.350351 8.670898 2.218393 2.797362 1.104993 2.803897 3.500620 2.813283 4.086681 5.071406 4.081665 5.063406 7.551146 9.974549 8.801394 1.787858 0.000000 7.382952 6.400949 8.601775 2.207877 2.792624 1.105456 3.513567 2.782731 3.426211 3.603944 5.094153 4.542099 4.689727 7.379654 9.756085 8.979800 1.793464 1.786102 0.000000 7.798315 6.344950 8.671879 2.218959 2.794761 2.808101 1.105008 3.500758 2.801218 4.089144 5.066257 4.071017 5.063614 7.547989 9.973119 8.809826 3.149934 2.618403 3.828665 0.000000 8.692717 7.598052 9.908353 2.202361 3.503700 2.775391 1.106600 2.744135 4.112788 4.587785 6.222471 5.463310 5.843226 8.667983 11.113433 10.227692 2.554369 3.137944 3.793907 1.787656 0.000000 7.387898 6.407215 8.619181 2.208007 2.797009 3.513541 1.105457 2.778295 3.420673 3.618703 5.099969 4.539671 4.702970 7.389511 9.769293 9.009557 3.795303 3.827207 4.377912 1.786036 1.793352 0.000000 6.824216 6.560490 8.603290 2.211675 2.850802 3.503392 2.780087 1.105679 4.202089 2.869149 5.212034 5.197164 4.193921 7.221183 9.532389 9.339961 3.764952 4.383606 3.810253 3.811661 3.103172 2.581540 0.000000 8.212794 7.698572 9.870364 2.186099 3.522083 2.740842 2.735614 1.105706 4.737893 4.020902 6.286982 5.978266 5.432772 8.505655 10.888941 10.484751 2.497200 3.755047 3.120754 3.753319 2.494785 3.107051 1.785398 0.000000 6.833639 6.568576 8.607443 2.211869 2.855652 2.775926 3.503111 1.105665 4.210150 2.871701 5.219839 5.206248 4.198779 7.228374 9.538460 9.338968 3.090967 3.810184 2.581689 4.384042 3.764130 3.809238 1.793000 1.785000 0.000000 6.398457 4.583988 6.915253 2.771177 2.186737 2.950918 2.936243 4.283400 1.096474 3.421014 3.438618 2.154819 3.915254 5.913049 8.300915 6.899752 3.853002 2.329442 3.493686 2.308354 3.837470 3.478632 4.712990 4.927797 4.721524 0.000000 4.663550 4.654358 6.542362 2.831894 2.179454 3.937594 3.948322 2.523742 3.419215 1.094250 3.422073 3.892131 2.149454 5.140289 7.406221 7.403230 4.695458 4.606212 3.801800 4.612461 4.707154 3.821557 2.296610 3.606103 2.293721 4.343280 0.000000 4.895595 2.638405 4.750022 4.741735 3.457293 5.097621 5.088940 6.019018 2.169362 3.897045 2.187515 1.098867 3.441002 4.041878 6.204943 4.503115 6.130435 4.563199 5.275594 4.548988 6.120329 5.268561 6.213836 6.899888 6.223982 2.468061 4.990990 0.000000 2.179575 2.756273 4.178487 4.795620 3.470628 5.741983 5.749011 4.944630 3.910333 2.187624 2.168742 3.429806 1.091249 2.784801 4.932940 5.232192 6.708740 6.065105 5.500860 6.067072 6.716469 5.517064 4.675983 6.046768 4.679613 5.006439 2.484122 4.341475 0.000000 3.244338 1.020411 2.489636 6.290019 4.778089 6.836102 6.832625 7.249207 3.924153 4.514209 2.067637 2.520706 3.376628 2.086948 3.957307 2.334571 7.924701 6.512646 6.787451 6.503698 7.920314 6.788448 7.242410 8.274548 7.252051 4.587164 5.474190 2.279127 3.753612 0.000000 3.543893 4.357146 2.136251 9.962960 8.438898 10.774105 10.564354 10.463027 8.038836 7.567242 5.653390 6.745528 6.167222 3.202829 1.107348 2.834576 11.846394 10.694976 10.582065 10.471255 11.655299 10.217155 10.134840 11.563100 10.298534 8.884603 8.103928 6.734767 5.653194 4.492449 0.000000 3.544074 4.364178 2.135222 9.961681 8.438577 10.559103 10.778264 10.459476 8.043504 7.563036 5.656775 6.752722 6.163725 3.205715 1.107254 2.826341 11.649155 10.473776 10.201679 10.695633 11.849607 10.595004 10.288279 11.560114 10.135820 8.891562 8.096283 6.746699 5.645660 4.506609 1.801156 0.000000 2.254574 3.876332 2.090677 9.046766 7.566133 9.842265 9.843932 9.359931 7.413122 6.512795 4.956070 6.249524 5.135336 2.480358 1.100551 3.429084 10.893940 9.908968 9.529092 9.904916 10.896552 9.537136 9.049266 10.463982 9.057507 8.374824 6.897454 6.495962 4.420413 4.370773 1.796885 1.797026 0.000000 4.104726 2.846026 2.153302 8.375668 6.872525 8.997742 8.750775 9.309322 5.993846 6.531432 4.136270 4.607270 5.293470 2.908681 3.262908 1.110205 10.072535 8.627088 8.993877 8.355804 9.849912 8.571089 9.178717 10.341564 9.353188 6.555141 7.418822 4.147632 5.401472 2.212492 3.315260 3.772466 4.096828 0.000000 4.081194 2.814174 2.150625 8.322823 6.821414 8.686510 8.958182 9.255141 5.949182 6.478601 4.093330 4.567654 5.244283 2.885830 3.277551 1.109811 9.787152 8.298990 8.490565 8.586276 10.028938 8.970793 9.299870 10.287462 9.123804 6.514303 7.364140 4.118971 5.354216 2.196673 3.795794 3.337940 4.101441 1.807041 0.000000 4.445108 3.874822 2.101895 9.673558 8.138528 10.206174 10.227012 10.507588 7.353868 7.635608 5.287278 5.950059 6.296176 3.414561 2.535171 1.101423 11.305899 9.876265 10.044086 9.892933 11.323802 10.087568 10.404273 11.571857 10.397930 7.975218 8.435511 5.553927 6.185543 3.430392 2.595234 2.563660 3.605306 1.778077 1.777652 0.000000 C13H20N2O 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 0 200.1518999999999 AuxInfo=1/0/N:6,7,8,15,16,9,10,12,13,5,11,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:36O1NNCC3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s2;s9s11;s10s11;s1s2s3;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s2;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6066664 0.1961568 0.1823923 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= 9316 NPrTT= 46756 LenC2= 8146 LenP2D= 26358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -690.809094488378 -690.715129930410 0.093964557968 -691.054224783771 -0.339094853360 -691.071266504564 -0.017041720794 -691.131394995838 -0.060128491274 -691.205846145036 -0.074451149198 -691.206714709870 -0.000868564834 -691.207007673204 -0.000292963334 -691.207047145875 -0.000039472671 -691.207051497923 -0.000004352048 -691.207146450325 -0.000094952402 -691.207146661880 -0.000000211555 -691.207146720273 -0.000000058392 -691.207146835330 -0.000000115058 -691.207146848456 -0.000000013125 -691.207146849022 -0.000000000567 -691.207146849072 -0.000000000050 -691.207146849086 -0.000000000014 -691.207146849 18 6.876315399038e+02 -3.748232066271e+03 1.299337075686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 3.89D+02 1.37D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 8.80D+01 2.07D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 3.30D-01 6.37D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 1.11D-04 1.13D-03. 55 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 1.10D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 1.60D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 7.72D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.186 -1.625 151.003 -0.062 0.249 99.039 375.861 -4.016 308.995 -0.184 0.841 153.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010.300S 2017-06-21T08:06:55.000+02:00 -18.71975 -14.03258 -14.02969 -10.01986 -9.94652 -9.94403 -9.92163 -9.91246 -9.90005 -9.89733 -9.89546 -9.88994 -9.88491 -9.87594 -9.87592 -9.87553 -0.95179 -0.86112 -0.84431 -0.76714 -0.72736 -0.66982 -0.66582 -0.66351 -0.62311 -0.60925 -0.60749 -0.55940 -0.54889 -0.50682 -0.49429 -0.48391 -0.46689 -0.42959 -0.42646 -0.41102 -0.39997 -0.38722 -0.38193 -0.37141 -0.37124 -0.36764 -0.36377 -0.36110 -0.35188 -0.34547 -0.33949 -0.33032 -0.32143 -0.31318 -0.31047 -0.30035 -0.28370 -0.27630 -0.26806 -0.25266 -0.21521 -0.20343 -0.19895 -0.17700 -0.02700 -0.02596 0.02538 0.04518 0.07096 0.07988 0.09137 0.09471 0.10780 0.10973 0.12034 0.12448 0.12768 0.12875 0.13693 0.14050 0.15198 0.15524 0.16265 0.16449 0.17192 0.17257 0.17576 0.18287 0.18969 0.19069 0.19352 0.20455 0.21785 0.21999 0.22262 0.23418 0.24384 0.24523 0.26575 0.26807 0.27212 0.27731 0.28277 0.29036 0.29103 0.29258 0.29430 0.31288 0.31426 0.31968 0.33745 0.33901 0.34752 0.35045 0.36915 0.37146 0.38137 0.38275 0.38860 0.39560 0.40497 0.40707 0.41543 0.42130 0.44375 0.44427 0.45161 0.46098 0.46514 0.48890 0.49740 0.50444 0.51245 0.52164 0.53253 0.54621 0.56387 0.61403 0.61585 0.63020 0.64811 0.65969 0.66077 0.67181 0.70095 0.72459 0.74521 0.80283 0.81533 0.82030 0.83640 0.86436 0.88505 0.89592 0.92435 0.92816 0.94388 0.95849 0.96957 0.98157 1.00979 1.01596 1.02325 1.04977 1.06364 1.06696 1.09043 1.09590 1.09797 1.12034 1.13225 1.14612 1.15774 1.15820 1.17108 1.17937 1.19138 1.25023 1.26449 1.26858 1.28920 1.31932 1.38089 1.41832 1.43666 1.50211 1.51054 1.72770 22.32948 22.40647 22.52178 22.55518 22.56291 22.59182 22.60701 22.63818 22.64170 22.67316 22.72737 22.74722 22.80699 31.49029 31.53086 41.56991 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 36 O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.317734 -0.500819 -0.165616 0.133525 0.523109 -0.701032 -0.701318 -0.747259 -0.392176 -0.419399 0.476989 -0.503838 -0.368431 0.298023 -0.631809 -0.670779 0.205316 0.212492 0.223848 0.212311 0.205360 0.223861 0.217900 0.214110 0.217479 0.224055 0.244220 0.208025 0.306462 0.319959 0.222902 0.222616 0.289792 0.234729 0.235480 0.247648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.317734 -0.180860 -0.165616 0.133525 0.523109 -0.059376 -0.059786 -0.097770 -0.168121 -0.175180 0.476989 -0.295812 -0.061969 0.298023 0.103500 0.047078 0.00000 7.84568057e-01 -1.59739143e+00 1.08191332e-02 2.52185523e+02 -1.62503397e+00 1.51003458e+02 -6.17208265e-02 2.48702604e-01 9.90394664e+01 -16.7409 -5.4658 -3.3379 -0.0008 -0.0007 -0.0002 25.5581 33.9584 54.1848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7776 33.9141 54.1067 79.1896 93.9274 102.0649 121.0066 164.9838 184.9301 193.8380 206.3674 217.6791 238.1755 258.2235 301.4325 307.6846 325.6118 351.7266 369.0118 381.9661 407.7958 434.0234 436.9718 456.0815 536.6147 545.7685 565.3886 599.7696 642.5047 684.8765 702.8682 740.7264 817.3220 823.8603 842.5586 858.5310 861.5690 916.4479 927.6483 935.3423 943.9166 986.9919 1000.8726 1008.8337 1019.6794 1024.0043 1059.4060 1095.2173 1111.6164 1126.9247 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