Gaussian 09 GINC-KIMIK2105 CBGUSER 000157094 EM64L-G09RevD.01 31-Aug-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 210.1665999999999 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25338.inp" -scrdir="/scratch/" chk=000157094.chk nprocshared=8 mem=21GB #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 000157094 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 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 6 12 3 8 11 4 5 18 7 19 20 6 9 10 13 14 10 21 12 22 23 24 25 26 27 15 28 16 29 17 30 17 31 32 1.3677 1.3597 1.4946 1.3977 1.4563 1.5337 1.5077 1.0979 1.5015 1.097 1.0987 1.3916 1.4121 1.419 1.3899 1.3899 1.3454 1.0847 1.3754 1.0804 1.0825 1.0938 1.0956 1.0943 1.0803 1.3949 1.0841 1.3949 1.0857 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 8 2 2 2 4 4 5 3 3 3 7 7 19 3 3 6 1 1 5 4 4 13 2 2 10 5 5 12 6 6 8 2 2 2 24 24 25 1 1 9 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 11 11 4 5 18 5 18 18 7 19 20 19 20 20 6 9 9 5 10 10 13 14 14 10 21 21 12 22 22 8 23 23 24 25 26 25 26 26 9 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 107.2594 120.4085 117.8544 121.7177 109.3732 112.2853 107.9821 110.3296 109.0275 107.7543 111.3962 111.3968 110.2176 109.4148 109.335 104.8658 120.6419 132.0503 107.3072 108.8358 127.3014 123.8595 119.6476 119.6435 120.7089 125.9166 113.2542 120.821 105.6039 127.9975 126.397 116.1732 121.2334 122.5788 111.2123 109.6245 112.4313 107.8141 108.5567 107.0112 110.9879 115.4337 133.5784 119.6506 121.5695 118.7482 119.6394 121.4902 118.8521 119.9963 120.0098 119.9922 120.0036 120.0005 119.995 120.0012 120.0076 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 8 8 8 11 11 11 3 3 11 11 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 4 4 18 18 3 3 19 19 20 20 3 3 9 9 3 3 6 6 1 1 5 5 4 4 14 14 4 4 13 13 2 2 21 21 5 5 22 22 7 7 28 28 7 7 29 29 13 13 30 30 14 14 31 31 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 12 12 3 3 3 3 3 3 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 10 9 27 4 5 18 4 5 18 10 21 10 21 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 6 9 6 9 6 9 13 14 13 14 13 14 1 10 1 10 12 22 12 22 8 23 8 23 15 28 15 28 16 29 16 29 6 23 6 23 1 27 1 27 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -0.5582 178.8051 0.1137 -179.8473 -113.0626 9.7647 128.4172 65.3624 -171.8103 -53.1578 -6.3609 174.6752 175.2761 -3.6878 -120.471 120.399 1.5031 57.9321 -61.1979 179.9063 61.9842 -60.493 -176.4656 -61.9998 175.523 59.5504 179.8517 57.3744 -58.5982 -7.3515 172.3205 114.935 -65.3929 -126.138 53.534 -90.0098 89.9919 33.601 -146.3973 147.9283 -32.07 -179.4731 1.1368 0.782 -178.6081 179.6058 0.054 -0.6898 179.7584 -175.9919 2.6534 3.2825 -178.0722 -179.9834 -2.0575 0.0148 177.9408 179.987 1.5612 -0.0113 -178.437 -0.6191 -179.2444 178.2724 -0.3529 0.3629 -179.6858 179.9241 -0.1246 -0.0107 179.5204 -177.9952 1.5359 0.0036 -179.6466 178.4709 -1.1793 0.0031 179.8276 -179.528 0.2965 0.0005 -179.8241 179.6507 -0.1738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8298 LenP2D= 28240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.51D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00407 0.00444 0.00767 0.00909 0.01394 0.01657 0.01712 0.02076 0.02128 0.02156 0.02157 0.02159 0.02166 0.02171 0.02199 0.02205 0.02221 0.02244 0.02340 0.02403 0.03058 0.04354 0.04685 0.05173 0.05320 0.05671 0.06265 0.07223 0.07539 0.08987 0.12770 0.14460 0.15593 0.15937 0.15988 0.15999 0.16000 0.16000 0.16004 0.16011 0.16029 0.16101 0.16330 0.17329 0.19280 0.21987 0.22001 0.22397 0.22785 0.22953 0.23600 0.23783 0.24654 0.25583 0.26593 0.26892 0.30800 0.32763 0.33459 0.33867 0.34006 0.34209 0.34280 0.34426 0.35041 0.35270 0.35274 0.35334 0.35356 0.35511 0.35597 0.35825 0.35976 0.36055 0.37539 0.39474 0.40953 0.42272 0.42327 0.42787 0.43370 0.45077 0.46483 0.46788 0.47249 0.48186 0.49953 0.51873 0.54281 RFO step: Lambda=-3.15993372D-08. 1 2 0.00067935 0.00000023 0.00000027 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.65905 2.67789 2.82809 2.63339 2.77178 2.99570 2.85588 2.10646 2.86793 2.09276 2.09314 2.63257 2.72728 2.70933 2.68195 2.68428 2.61334 2.06817 2.62292 2.05869 2.05788 2.09691 2.08448 2.09264 2.05177 2.67048 2.07506 2.66870 2.07123 2.67181 2.07154 2.67279 2.07127 2.07104 1.85035 2.15478 2.02702 2.09475 1.97182 1.90128 1.86469 1.97191 1.82838 1.92146 2.01105 1.88872 1.84206 1.92324 1.92953 1.86195 2.11760 2.29640 1.86793 1.92001 2.18242 2.17924 2.10651 2.11237 2.06426 2.16235 2.00829 2.11209 1.86665 2.22450 2.19204 1.99715 2.15573 2.13002 1.97012 1.92087 1.91620 1.88767 1.88321 1.88335 1.91984 2.01662 2.34672 2.11386 2.08407 2.08519 2.10859 2.08398 2.09061 2.09470 2.09314 2.09533 2.10000 2.08945 2.09374 2.08492 2.09909 2.09915 0.00017 3.08473 -0.00202 3.14136 -1.85098 0.35560 2.43080 1.16676 -2.90985 -0.83465 -0.22372 2.95026 3.04631 -0.06289 -1.32335 2.84905 0.77844 1.69892 -0.41186 -2.48248 1.03969 -1.12156 -3.10955 -1.12872 2.99321 1.00522 3.06284 0.90158 -1.08641 -0.29430 2.90872 1.91223 -1.16793 -2.33364 0.86938 -1.74722 1.38367 0.39574 -2.75656 2.44967 -0.70262 -3.09191 0.10659 0.00163 -3.08305 3.08389 -0.05730 -0.00283 3.13916 -3.00819 0.10821 0.06808 -3.09871 3.12392 -0.03012 -0.00726 3.12188 -3.12214 0.01572 0.00900 -3.13633 -0.01253 -3.12934 3.09483 -0.02198 0.00301 -3.14084 -3.13897 0.00036 0.00056 3.13674 -3.12858 0.00760 -0.00407 3.13891 3.14127 0.00107 0.00455 3.13999 -3.13162 0.00381 -0.00282 -3.13825 3.13738 0.00195 -0.00005 0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00009 0.00002 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0.00008 -0.00007 -0.00004 -0.00005 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00013 0.00002 -0.00006 0.00010 -0.00005 0.00021 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00008 0.00000 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00007 -0.00002 0.00004 0.00002 0.00008 -0.00001 0.00006 -0.00006 -0.00010 0.00003 -0.00006 0.00007 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00007 -0.00007 0.00004 -0.00005 0.00001 0.00002 -0.00005 0.00002 -0.00001 -0.00005 0.00006 0.00006 -0.00009 0.00004 -0.00009 -0.00005 0.00007 0.00000 0.00010 -0.00003 -0.00003 -0.00011 0.00014 0.00000 0.00006 -0.00006 0.00000 0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00012 0.00010 -0.00013 -0.00024 -0.00008 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-0.00003 0.00010 -0.00008 -0.00007 0.00005 -0.00007 0.00006 -0.00005 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00004 -0.00007 0.00003 -0.00003 -0.00009 0.00003 0.00001 0.00009 -0.00002 -0.00003 -0.00008 0.00010 0.00000 0.00005 -0.00005 0.00000 0.00007 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00028 -0.00019 0.00022 -0.00004 -0.00018 0.00000 -0.00007 -0.00101 -0.00083 -0.00091 -0.00023 -0.00003 0.00065 0.00085 0.00109 0.00115 0.00121 0.00028 0.00034 0.00040 -0.00014 -0.00006 -0.00002 -0.00029 -0.00022 -0.00017 -0.00021 -0.00013 -0.00009 0.00024 -0.00034 0.00037 -0.00021 0.00028 -0.00029 -0.00037 -0.00011 -0.00046 -0.00021 -0.00051 -0.00026 -0.00021 -0.00031 0.00024 0.00014 0.00041 0.00051 -0.00010 -0.00001 -0.00003 -0.00001 0.00008 0.00010 0.00009 0.00006 -0.00016 -0.00019 -0.00009 -0.00003 0.00016 0.00022 0.00019 0.00016 -0.00002 -0.00004 -0.00007 0.00025 -0.00017 0.00015 0.00005 0.00002 0.00008 0.00005 -0.00004 0.00001 -0.00010 -0.00005 0.00006 -0.00003 0.00009 0.00000 -0.00007 0.00003 -0.00012 -0.00002 2.65893 2.67791 2.82802 2.63348 2.77171 2.99585 2.85585 2.10648 2.86796 2.09277 2.09315 2.63261 2.72724 2.70936 2.68195 2.68429 2.61328 2.06816 2.62295 2.05870 2.05791 2.09690 2.08448 2.09266 2.05176 2.67050 2.07506 2.66873 2.07122 2.67182 2.07155 2.67280 2.07127 2.07104 1.85038 2.15474 2.02692 2.09480 1.97183 1.90133 1.86466 1.97201 1.82831 1.92139 2.01110 1.88865 1.84212 1.92320 1.92956 1.86192 2.11764 2.29638 1.86793 1.92001 2.18248 2.17918 2.10654 2.11234 2.06426 2.16234 2.00826 2.11212 1.86664 2.22446 2.19209 1.99719 2.15566 2.13005 1.97009 1.92078 1.91624 1.88769 1.88330 1.88333 1.91981 2.01655 2.34682 2.11386 2.08412 2.08514 2.10859 2.08405 2.09054 2.09471 2.09314 2.09532 2.09999 2.08945 2.09374 2.08492 2.09909 2.09916 -0.00011 3.08454 -0.00180 3.14133 -1.85116 0.35561 2.43073 1.16574 -2.91068 -0.83556 -0.22395 2.95023 3.04696 -0.06204 -1.32226 2.85020 0.77965 1.69920 -0.41152 -2.48208 1.03956 -1.12162 -3.10957 -1.12901 2.99299 1.00504 3.06263 0.90145 -1.08650 -0.29406 2.90838 1.91260 -1.16814 -2.33336 0.86909 -1.74759 1.38356 0.39528 -2.75677 2.44916 -0.70288 -3.09211 0.10629 0.00188 -3.08291 3.08430 -0.05679 -0.00293 3.13915 -3.00822 0.10820 0.06816 -3.09860 3.12401 -0.03006 -0.00742 3.12170 -3.12224 0.01569 0.00915 -3.13611 -0.01234 -3.12918 3.09481 -0.02203 0.00294 -3.14059 -3.13914 0.00051 0.00061 3.13676 -3.12850 0.00765 -0.00411 3.13892 3.14116 0.00101 0.00462 3.13996 -3.13153 0.00381 -0.00289 -3.13822 3.13726 0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000009 0.003157 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.765880e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 16 17 6 12 3 8 11 4 5 18 7 19 20 6 9 10 13 14 10 21 12 22 23 24 25 26 27 15 28 16 29 17 30 17 31 32 1.4071 1.4171 1.4966 1.3935 1.4668 1.5853 1.5113 1.1147 1.5176 1.1074 1.1076 1.3931 1.4432 1.4337 1.4192 1.4205 1.3829 1.0944 1.388 1.0894 1.089 1.1096 1.1031 1.1074 1.0857 1.4132 1.0981 1.4122 1.096 1.4139 1.0962 1.4144 1.0961 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 8 2 2 2 4 4 5 3 3 3 7 7 19 3 3 6 1 1 5 4 4 13 2 2 10 5 5 12 6 6 8 2 2 2 24 24 25 1 1 9 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 8 11 11 4 5 18 5 18 18 7 19 20 19 20 20 6 9 9 5 10 10 13 14 14 10 21 21 12 22 22 8 23 23 24 25 26 25 26 26 9 27 27 15 28 28 16 29 29 17 30 30 17 31 31 16 32 32 106.0174 123.4596 116.1399 120.0201 112.9769 108.9354 106.839 112.982 104.7587 110.0918 115.2249 108.2156 105.5422 110.1938 110.5538 106.6819 121.3296 131.5739 107.0243 110.0084 125.0432 124.8611 120.694 121.0298 118.2735 123.8933 115.0664 121.0139 106.9511 127.4543 125.5947 114.4284 123.5143 122.041 112.8794 110.0578 109.7903 108.1558 107.9 107.9078 109.9986 115.544 134.4573 121.1154 119.4085 119.4724 120.8132 119.4032 119.7833 120.0175 119.9284 120.0534 120.321 119.7166 119.9624 119.4573 120.2692 120.2726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 8 8 8 11 11 11 3 3 11 11 3 3 3 8 8 8 2 2 2 5 5 5 18 18 18 2 2 4 4 18 18 3 3 19 19 20 20 3 3 9 9 3 3 6 6 1 1 5 5 4 4 14 14 4 4 13 13 2 2 21 21 5 5 22 22 7 7 28 28 7 7 29 29 13 13 30 30 14 14 31 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 12 12 3 3 3 3 3 3 8 8 8 8 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 10 9 27 4 5 18 4 5 18 10 21 10 21 24 25 26 24 25 26 7 19 20 7 19 20 7 19 20 6 9 6 9 6 9 13 14 13 14 13 14 1 10 1 10 12 22 12 22 8 23 8 23 15 28 15 28 16 29 16 29 6 23 6 23 1 27 1 27 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 0.0099 176.7421 -0.1156 179.9868 -106.0533 20.3747 139.2746 66.8502 -166.7218 -47.8219 -12.8185 169.0375 174.5407 -3.6034 -75.8226 163.2386 44.6011 97.341 -23.5979 -142.2354 59.5701 -64.2609 -178.1643 -64.6708 171.4982 57.5948 175.4878 51.6569 -62.2466 -16.8621 166.6577 109.5629 -66.9173 -133.7078 49.8119 -100.1081 79.2785 22.674 -157.9393 140.356 -40.2574 -177.1533 6.1072 0.0936 -176.6459 176.6939 -3.2832 -0.1621 179.8607 -172.3566 6.2 3.9007 -177.5428 178.9873 -1.726 -0.4159 178.8708 -178.8857 0.9007 0.5155 -179.6982 -0.7177 -179.298 177.3207 -1.2595 0.1724 -179.9569 -179.8499 0.0208 0.0318 179.7218 -179.2544 0.4355 -0.2331 179.8465 179.9814 0.061 0.2608 179.9081 -179.4287 0.2185 -0.1615 -179.8087 179.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151652 0.000000 3.672127 1.494609 0.000000 4.550535 2.471197 1.533684 0.000000 2.244109 2.493207 1.507697 2.496405 0.000000 1.367652 2.794806 2.519615 3.537663 1.391616 0.000000 4.484442 2.955166 2.507393 1.501529 2.980750 3.554322 0.000000 3.651662 1.397749 2.510456 3.501672 2.789065 2.346840 3.496343 0.000000 2.253971 3.874052 2.668149 3.290894 1.412077 2.258263 3.792693 4.165735 0.000000 2.497227 2.443342 2.953141 3.981307 2.480031 1.418989 3.804983 1.345366 3.626865 0.000000 5.602949 1.456268 2.527539 3.066033 3.834650 4.248166 3.678490 2.492927 5.144710 3.758942 0.000000 1.359740 4.623691 3.710659 4.416113 2.220493 2.196105 4.581622 4.505632 1.375421 3.579543 6.019483 0.000000 5.355990 3.145377 3.324686 2.500229 4.010039 4.299047 1.389908 3.512108 5.028864 4.086655 3.507646 5.709230 0.000000 4.112817 3.988244 3.324477 2.500186 3.169687 3.580669 1.389917 4.243637 3.558468 4.114173 4.946750 4.084001 2.415952 0.000000 5.838936 4.276990 4.546225 3.782047 4.950232 4.955030 2.407429 4.273247 5.878058 4.624535 4.701059 6.319776 1.394865 2.789813 0.000000 4.724516 4.929986 4.546033 3.781991 4.297772 4.346374 2.407353 4.892172 4.682358 4.648770 5.853734 4.901307 2.789612 1.394926 2.415926 0.000000 5.559657 5.049546 5.047193 4.281323 5.069468 4.975578 2.779793 4.905042 5.733105 4.882725 5.751601 5.970988 2.415884 2.416057 1.394809 1.394846 0.000000 4.268758 2.110073 1.097897 2.157659 2.118501 3.242661 3.447398 3.250381 2.943459 3.744121 2.730538 4.112801 4.260628 4.261972 5.552275 5.553287 6.096743 0.000000 5.573736 2.741523 2.187021 1.096961 3.458510 4.471109 2.133760 3.958929 4.296223 4.711514 2.771204 5.470256 2.639899 3.336538 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AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150572 0.000000 3.728471 1.496561 0.000000 4.647744 2.570006 1.585254 0.000000 2.293926 2.447750 1.511268 2.582201 0.000000 1.407110 2.756992 2.532595 3.585746 1.393096 0.000000 4.699134 3.130223 2.620474 1.517644 3.185983 3.714451 0.000000 3.701906 1.393528 2.545838 3.568733 2.805497 2.368107 3.639455 0.000000 2.297816 3.856605 2.694711 3.405187 1.443214 2.280539 4.036436 4.210397 0.000000 2.520367 2.450248 3.003448 4.046931 2.505899 1.433715 3.950856 1.382920 3.670628 0.000000 5.608385 1.466761 2.515004 3.158990 3.791402 4.219947 3.826288 2.477604 5.122490 3.772884 0.000000 1.417077 4.632678 3.763619 4.529136 2.275400 2.255762 4.832139 4.582944 1.387989 3.646503 6.027013 0.000000 5.760368 3.542556 3.559944 2.552718 4.347427 4.665545 1.419229 3.915455 5.369269 4.491390 3.842386 6.101908 0.000000 4.197550 4.035605 3.383341 2.558019 3.308433 3.592134 1.420461 4.218801 3.806262 4.056561 5.016221 4.288903 2.437573 0.000000 6.306122 4.649377 4.783914 3.856803 5.320419 5.363123 2.466587 4.675449 6.278002 5.051980 5.017892 6.787344 1.413156 2.822655 0.000000 4.912883 5.032556 4.650432 3.857302 4.505963 4.454830 2.463163 4.929043 5.001109 4.664791 5.963648 5.211237 2.816384 1.412217 2.442601 0.000000 5.937362 5.296421 5.235863 4.371404 5.389407 5.274595 2.853880 5.135218 6.127107 5.131277 5.970090 6.406963 2.448483 2.451852 1.413859 1.414379 0.000000 4.397081 2.109203 1.114693 2.157751 2.164227 3.330207 3.511082 3.326639 2.989341 3.867978 2.658027 4.207895 4.407714 4.336188 5.721449 5.663600 6.255106 0.000000 5.661938 2.841572 2.199324 1.107443 3.506466 4.510825 2.165644 4.025389 4.368233 4.784138 2.875902 5.558860 2.667621 3.440210 4.068426 4.610673 4.867113 2.402001 0.000000 4.757801 3.472565 2.163534 1.107642 2.755816 3.950394 2.170362 4.456564 3.086340 4.721669 4.113054 4.309679 3.381761 2.755612 4.575900 4.131198 4.879681 2.433309 1.776946 0.000000 4.648205 2.105225 3.488100 4.369554 3.897764 3.388239 4.313506 1.094427 5.303714 2.160993 2.606923 5.629626 4.249015 4.981939 4.859345 5.509456 5.457955 4.178733 4.642859 5.349733 0.000000 3.346768 4.478823 3.120424 3.567310 2.276388 3.338310 4.406146 5.069208 1.089410 4.688612 5.573439 2.207610 5.788100 4.241635 6.780913 5.514455 6.669565 3.119430 4.417521 2.940787 6.155341 0.000000 2.855550 3.438146 4.089716 5.058555 3.495843 2.228352 4.769151 2.167091 4.502380 1.088986 4.643004 4.189822 5.168678 4.708623 5.486383 5.050451 5.430988 4.950221 5.796667 5.733894 2.524681 5.566441 0.000000 6.206997 2.155981 2.952659 3.016267 4.332334 4.814099 3.468050 3.090660 5.636661 4.368236 1.109636 6.592384 3.168368 4.797568 4.343319 5.642659 5.461468 3.207812 2.485999 4.033838 3.127068 6.023353 5.207125 0.000000 6.056403 2.116110 3.437513 4.206296 4.520573 4.682778 4.705638 2.588675 5.894125 3.945248 1.103059 6.653353 4.551274 5.829812 5.557042 6.644002 6.531029 3.592540 3.954660 5.182754 2.288096 6.441579 4.630958 1.791878 0.000000 6.001338 2.116023 2.674388 3.374730 4.009518 4.685866 4.390659 3.312891 5.171435 4.485693 1.107377 6.212914 4.583728 5.594373 5.868967 6.687119 6.809944 2.336948 2.945270 4.128908 3.566612 5.444724 5.422293 1.792463 1.787236 0.000000 2.124583 5.715577 4.826771 5.511542 3.353643 3.256932 5.761186 5.612981 2.283924 4.582611 7.108213 1.085749 7.050458 5.058288 7.651320 5.859727 7.132250 5.209425 6.550142 5.177273 6.635711 2.784719 4.977881 7.674907 7.721935 7.266336 0.000000 6.415328 3.460334 3.683835 2.755434 4.771066 5.191240 2.179553 4.032608 5.893162 4.898354 3.324070 6.752518 1.098075 3.434599 2.174791 3.914371 3.439837 4.346602 2.434235 3.683604 4.206003 6.253463 5.625204 2.428981 3.999634 4.020993 7.755425 0.000000 3.651037 4.307539 3.367310 2.762646 2.920461 3.326265 2.178932 4.533546 3.021400 4.154135 5.431965 3.458396 3.432528 1.096047 3.918691 2.175633 3.442516 4.211511 3.786178 2.594704 5.442749 3.383124 4.838282 5.382763 6.288766 5.868075 4.134580 4.342790 0.000000 7.260367 5.289651 5.622024 4.729932 6.272926 6.265111 3.455771 5.268750 7.306879 5.778009 5.427785 7.819157 2.178176 3.918830 1.096212 3.438168 2.180153 6.512174 4.756938 5.511193 5.241599 7.818443 6.127327 4.638638 5.827675 6.318644 8.699075 2.500349 5.014867 0.000000 4.986932 5.879197 5.418650 4.731592 5.009697 4.832933 3.452014 5.662378 5.268532 5.162771 6.923070 5.241361 3.912435 2.174931 3.437351 1.096067 2.179523 6.421633 5.569317 4.847738 6.279401 5.781477 5.415049 6.678281 7.585341 7.628816 5.708177 5.010418 2.499977 4.346465 0.000000 6.681232 6.276849 6.295761 5.467343 6.374276 6.126884 3.949824 5.979090 7.072933 5.897749 6.931586 7.222943 3.443214 3.445421 2.182246 2.182750 1.095945 7.331385 5.942647 5.955797 6.198893 7.644110 6.035411 6.403325 7.407757 7.817955 7.872717 4.345857 4.347623 2.515279 2.514273 0.000000 0.6572455 0.4302086 0.3412312 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8249 LenP2D= 27866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.79D-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= 196 196 196 196 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.288734794952 -709.368245579982 -0.079510785030 -709.509036574081 -0.140790994099 -709.170375919926 0.338660654155 -709.518699246475 -0.348323326549 -709.557061269039 -0.038362022564 -709.557611584702 -0.000550315663 -709.557634382814 -0.000022798111 -709.557636379427 -0.000001996613 -709.557460331710 0.000176047716 -709.557460769486 -0.000000437776 -709.557460818630 -0.000000049144 -709.557461128369 -0.000000309738 -709.557461166585 -0.000000038216 -709.557461167790 -0.000000001206 -709.557461167974 -0.000000000183 -709.557461168030 -0.000000000056 -709.557461168043 -0.000000000013 -709.557461168 18 7.070440240573e+02 -4.045172318402e+03 1.431620036411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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. -3.57232801e-01 8.82250418e-01 5.84035127e-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 8 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 0.005139914 -0.007735785 -0.039116274 0.013398182 -0.020848058 -0.003417254 0.003189592 0.002115584 0.002202677 -0.010804668 -0.004436644 0.012641505 -0.005638242 0.022688618 -0.014069220 -0.011134177 0.014100219 0.016687313 0.011652326 0.011370349 0.018668105 -0.018118151 0.038040837 0.014039420 0.002001422 -0.002824382 0.013843746 0.014201297 -0.024680731 -0.018103125 0.006766226 0.002430898 -0.008218739 0.016533845 -0.028154130 0.021271377 -0.010827245 0.004488711 -0.006569525 -0.000899797 -0.014846527 -0.000130591 -0.007957861 0.006014973 -0.006402227 0.000722068 -0.011435087 -0.001157696 -0.007907428 -0.006499267 -0.008990723 0.002713106 0.006811646 0.008635680 -0.000465780 0.007984501 0.001281671 0.005795660 -0.002834886 0.003700414 -0.002658718 0.004557168 -0.006211875 0.000940667 -0.001216617 0.005347779 -0.001028604 0.000878685 -0.005778894 -0.009286049 0.002391917 -0.001644347 0.003508377 0.008544002 -0.002324584 0.000028176 -0.003484674 0.004538879 0.002060607 -0.003434326 0.001623951 0.001541308 0.007630712 0.002419721 0.005796305 -0.000706950 0.003858334 -0.005023966 0.003289979 -0.003765291 0.000233950 -0.006826603 -0.000643970 -0.004472342 -0.003374133 -0.004216237 0.039116274 0.010806393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -709.575342610559 -709.575351832580 -0.000009222021 -709.575351773443 0.000000059137 -709.575351863582 -0.000000090139 -709.575351866895 -0.000000003314 -709.575351867744 -0.000000000849 -709.575351867806 -0.000000000062 -709.575351867801 0.000000000005 -709.575351868 8 7.059685091145e+02 -3.988131175649e+03 1.403730069159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 2818572288 MDV= 2616415825 LenX= 2616415825 LenY= 2616375384 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 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0.14612 0.01735 1.17432 0.81415 0.74523 0.53782 0.83490 0.86449 0.94183 0.19615 0.09903 0.22050 1.17420 0.81426 0.73369 0.53390 0.86464 0.88458 0.92513 0.21637 0.05338 0.15915 1.17425 0.81436 0.73494 0.69790 0.93373 0.80292 0.95258 0.19673 0.10313 0.20913 1.17444 0.81419 0.76890 0.46687 0.88914 0.92746 0.72608 0.22037 0.17403 0.03442 1.17440 0.81403 0.75199 0.55444 0.86847 0.91641 0.82448 0.12053 0.20957 0.18992 1.17440 0.81401 0.75389 0.55599 0.87821 0.90815 0.82374 0.18109 0.09215 0.19603 1.17442 0.81415 0.75519 0.51719 0.87635 0.90851 0.81919 0.17369 0.01497 0.17957 1.17442 0.81414 0.75597 0.51959 0.86066 0.92731 0.81555 0.05087 0.15657 0.15173 1.17442 0.81418 0.75471 0.53390 0.87215 0.90546 0.82544 0.12961 0.02739 0.20651 0.51570 0.26010 0.51528 0.27117 0.51124 0.26911 0.51651 0.25847 0.51244 0.22985 0.51030 0.24564 0.51273 0.26225 0.51222 0.26189 0.51097 0.26252 0.51119 0.23120 0.51781 0.27208 0.51541 0.23972 0.51671 0.26267 0.51640 0.25961 0.51627 0.25874 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 O 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 -0.232271 -0.141500 -0.178217 -0.585847 0.247880 0.166637 0.525619 -0.137124 -0.428425 -0.359288 -0.619665 -0.195907 -0.424235 -0.377659 -0.233203 -0.226827 -0.243767 0.224196 0.213551 0.219653 0.225021 0.257716 0.244053 0.225024 0.225897 0.226508 0.257607 0.210105 0.244868 0.220623 0.223987 0.224991 0.00000 -3.84971262e-01 9.68655420e-01 5.62206040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9785 2.4621 1.4290 3.0102 -104.4432 -86.5167 -95.6874 -3.4781 7.8310 -0.8141 -8.8941 9.0324 -0.1383 -3.4781 7.8310 -0.8141 -15.9835 2.3760 -7.7242 2.6912 -12.4978 -9.6796 9.0810 3.0400 -2.2687 -12.7385 -2626.9370 -1410.9667 -712.3643 -72.1596 73.1741 -25.4135 -14.3595 -30.9101 -26.0562 -646.2671 -565.1409 -374.5023 5.1330 22.3604 3.7908 0 -709.5753519 7.522E-9 1.853E-5 -6.6125479,6.7153607,-0.1028127,-2.5859091,5.8221872,-0.6052813 C01 [X(C15H15N1O1)] -0.3849713 0.9686554 0.562206 @ -0.000058617 0.000030596 0.000011493 0.000025906 0.000032268 0.000033325 0.000018534 0.000011998 -0.000039473 -0.000010604 -0.000015732 0.000022971 -0.000035848 -0.000015159 0.000015176 0.000072868 -0.000058051 -0.000023083 -0.000013311 0.000020592 -0.000020735 0.000007944 -0.000037199 -0.000037469 -0.000003597 0.000025231 0.000006086 -0.000024136 0.000041508 0.000016813 -0.000011698 -0.000028374 0.000015291 0.000034379 -0.000004431 0.000003026 0.000009628 -0.000000339 0.000013159 0.000011842 0.000007787 0.000012479 -0.000004812 0.000004582 -0.000004732 -0.000002614 -0.000008154 -0.000007284 -0.000001991 0.000001684 -0.000007819 0.000005599 -0.000002093 0.000005602 -0.000001362 0.000003657 -0.000003719 -0.000006212 0.000000089 0.000009686 0.000006754 0.000005944 0.000004479 -0.000010455 -0.000003378 0.000005958 0.000007977 -0.000007373 -0.000003947 -0.000003969 -0.000005901 0.000000595 0.000006780 -0.000002220 -0.000001590 0.000009814 0.000001407 -0.000000002 -0.000007495 -0.000005924 -0.000007055 -0.000004061 0.000005693 -0.000003217 -0.000010269 -0.000007726 -0.000005063 -0.000000831 0.000006043 -0.000004443 -0.000002790 -0.000000230 -0.000001758 -0.000003356 0.000003202 -0.000004750 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000157094 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24792.inp" -scrdir="/scratch/" chk=000157094-Freq.chk nprocshared=4 mem=3GB #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 000157094 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 16 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 15.9949146 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 0 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 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| 0.000125 0.000031 0.069294 0.022473 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.402452e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.8572067219 200 468 200 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150572 0.000000 3.728471 1.496561 0.000000 4.647744 2.570006 1.585254 0.000000 2.293926 2.447750 1.511269 2.582202 0.000000 1.407110 2.756991 2.532595 3.585746 1.393096 0.000000 4.699134 3.130224 2.620474 1.517644 3.185984 3.714452 0.000000 3.701907 1.393528 2.545839 3.568733 2.805497 2.368107 3.639456 0.000000 2.297817 3.856605 2.694712 3.405187 1.443214 2.280540 4.036436 4.210397 0.000000 2.520367 2.450248 3.003447 4.046930 2.505898 1.433715 3.950856 1.382920 3.670628 0.000000 5.608386 1.466762 2.515004 3.158990 3.791402 4.219947 3.826288 2.477605 5.122490 3.772885 0.000000 1.417078 4.632678 3.763619 4.529136 2.275400 2.255763 4.832140 4.582944 1.387989 3.646503 6.027013 0.000000 5.760368 3.542556 3.559944 2.552718 4.347428 4.665546 1.419230 3.915455 5.369269 4.491390 3.842386 6.101908 0.000000 4.197551 4.035605 3.383341 2.558018 3.308433 3.592134 1.420460 4.218801 3.806262 4.056561 5.016221 4.288903 2.437573 0.000000 6.306122 4.649378 4.783914 3.856803 5.320420 5.363123 2.466587 4.675449 6.278002 5.051980 5.017891 6.787344 1.413156 2.822655 0.000000 4.912884 5.032557 4.650432 3.857303 4.505964 4.454831 2.463164 4.929044 5.001109 4.664791 5.963648 5.211238 2.816384 1.412217 2.442601 0.000000 5.937363 5.296421 5.235862 4.371404 5.389408 5.274595 2.853879 5.135218 6.127107 5.131276 5.970090 6.406963 2.448482 2.451852 1.413859 1.414379 0.000000 4.397081 2.109203 1.114693 2.157751 2.164226 3.330207 3.511082 3.326639 2.989340 3.867977 2.658027 4.207895 4.407714 4.336187 5.721449 5.663600 6.255106 0.000000 5.661939 2.841572 2.199324 1.107443 3.506466 4.510825 2.165644 4.025389 4.368233 4.784138 2.875901 5.558861 2.667621 3.440209 4.068425 4.610673 4.867112 2.402002 0.000000 4.757801 3.472565 2.163534 1.107642 2.755816 3.950394 2.170362 4.456564 3.086339 4.721669 4.113055 4.309679 3.381762 2.755612 4.575901 4.131199 4.879681 2.433309 1.776947 0.000000 4.648206 2.105226 3.488100 4.369553 3.897763 3.388239 4.313507 1.094426 5.303714 2.160994 2.606923 5.629626 4.249015 4.981939 4.859345 5.509457 5.457955 4.178733 4.642858 5.349733 0.000000 3.346768 4.478822 3.120424 3.567310 2.276388 3.338309 4.406146 5.069209 1.089410 4.688611 5.573439 2.207610 5.788100 4.241635 6.780913 5.514455 6.669565 3.119429 4.417521 2.940787 6.155341 0.000000 2.855549 3.438146 4.089716 5.058555 3.495842 2.228352 4.769152 2.167091 4.502380 1.088985 4.643004 4.189822 5.168678 4.708623 5.486383 5.050452 5.430989 4.950220 5.796666 5.733894 2.524682 5.566441 0.000000 6.206997 2.155982 2.952659 3.016267 4.332334 4.814099 3.468050 3.090660 5.636662 4.368237 1.109636 6.592385 3.168368 4.797568 4.343319 5.642660 5.461468 3.207813 2.485998 4.033838 3.127068 6.023353 5.207125 0.000000 6.056404 2.116110 3.437514 4.206296 4.520573 4.682779 4.705639 2.588675 5.894126 3.945248 1.103060 6.653354 4.551274 5.829812 5.557042 6.644003 6.531029 3.592541 3.954660 5.182755 2.288096 6.441579 4.630958 1.791879 0.000000 6.001338 2.116022 2.674388 3.374730 4.009517 4.685866 4.390659 3.312891 5.171435 4.485693 1.107376 6.212914 4.583728 5.594372 5.868967 6.687119 6.809944 2.336948 2.945270 4.128908 3.566612 5.444724 5.422292 1.792464 1.787236 0.000000 2.124582 5.715577 4.826771 5.511542 3.353642 3.256931 5.761186 5.612981 2.283924 4.582610 7.108212 1.085748 7.050458 5.058288 7.651320 5.859727 7.132250 5.209425 6.550142 5.177273 6.635711 2.784719 4.977880 7.674906 7.721935 7.266335 0.000000 6.415328 3.460334 3.683834 2.755433 4.771066 5.191239 2.179553 4.032608 5.893161 4.898354 3.324070 6.752517 1.098075 3.434598 2.174791 3.914371 3.439837 4.346602 2.434234 3.683604 4.206003 6.253462 5.625204 2.428980 3.999634 4.020993 7.755424 0.000000 3.651036 4.307539 3.367309 2.762645 2.920461 3.326265 2.178932 4.533546 3.021399 4.154135 5.431965 3.458395 3.432528 1.096048 3.918691 2.175633 3.442516 4.211510 3.786178 2.594703 5.442749 3.383124 4.838281 5.382763 6.288766 5.868075 4.134579 4.342789 0.000000 7.260366 5.289651 5.622024 4.729932 6.272926 6.265111 3.455771 5.268750 7.306879 5.778008 5.427784 7.819157 2.178176 3.918830 1.096212 3.438169 2.180153 6.512174 4.756938 5.511194 5.241599 7.818443 6.127327 4.638638 5.827675 6.318644 8.699075 2.500350 5.014867 0.000000 4.986933 5.879197 5.418650 4.731593 5.009698 4.832934 3.452015 5.662379 5.268532 5.162771 6.923070 5.241361 3.912436 2.174931 3.437351 1.096067 2.179524 6.421633 5.569317 4.847738 6.279402 5.781478 5.415049 6.678281 7.585342 7.628817 5.708177 5.010418 2.499978 4.346465 0.000000 6.681232 6.276849 6.295760 5.467342 6.374276 6.126884 3.949824 5.979090 7.072932 5.897749 6.931586 7.222943 3.443213 3.445421 2.182246 2.182750 1.095946 7.331385 5.942646 5.955797 6.198893 7.644110 6.035411 6.403325 7.407757 7.817955 7.872717 4.345857 4.347623 2.515279 2.514273 0.000000 C15H15NO 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 0 210.1665999999999 AuxInfo=1/0/N:11,17,15,16,13,14,10,9,8,12,4,7,5,3,6,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3/rA:32ONCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1s5;s4;s2;s5;s6s8;s2;s1s9;s7;s7;s13;s14;s15s16;s3;s4;s4;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6572455 0.4302086 0.3412312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8249 LenP2D= 27866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.79D-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= 195 196 196 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -709.331780312718 -709.400798334867 -0.069018022150 -709.524741510751 -0.123943175884 -709.148873815706 0.375867695045 -709.531261487522 -0.382387671816 -709.574773735082 -0.043512247561 -709.575237350089 -0.000463615007 -709.575272657496 -0.000035307407 -709.575279187135 -0.000006529639 -709.575334654436 -0.000055467302 -709.575334803802 -0.000000149366 -709.575335034170 -0.000000230368 -709.575335151157 -0.000000116987 -709.575335178641 -0.000000027484 -709.575335181207 -0.000000002566 -709.575335181339 -0.000000000132 -709.575335181386 -0.000000000047 -709.575335181383 0.000000000003 -709.575335181 18 7.059686245344e+02 -3.988131207100e+03 1.403730040662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084705. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.48D-15 1.01D-09 XBig12= 3.88D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.48D-15 1.01D-09 XBig12= 9.06D+01 1.72D+00. 96 vectors produced by pass 2 Test12= 8.48D-15 1.01D-09 XBig12= 5.93D-01 7.00D-02. 96 vectors produced by pass 3 Test12= 8.48D-15 1.01D-09 XBig12= 1.50D-04 9.14D-04. 63 vectors produced by pass 4 Test12= 8.48D-15 1.01D-09 XBig12= 3.63D-08 1.83D-05. 8 vectors produced by pass 5 Test12= 8.48D-15 1.01D-09 XBig12= 5.24D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.01D-09 XBig12= 1.65D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.568 28.377 181.988 22.257 -4.227 139.869 285.321 98.190 393.696 59.211 -20.037 286.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2371.400S 2017-08-31T06:06:32.000+02:00 -18.81269 -14.02689 -9.95459 -9.94344 -9.93903 -9.93418 -9.93414 -9.90732 -9.90029 -9.89985 -9.89931 -9.89821 -9.89791 -9.89725 -9.89580 -9.89369 -9.88465 -0.99870 -0.87109 -0.76985 -0.73958 -0.71912 -0.69909 -0.66713 -0.66512 -0.64709 -0.61247 -0.57661 -0.54261 -0.53568 -0.53065 -0.51079 -0.47285 -0.45678 -0.44457 -0.44096 -0.42103 -0.40812 -0.40600 -0.39808 -0.38417 -0.38140 -0.37112 -0.36398 -0.35902 -0.35255 -0.35013 -0.34630 -0.32892 -0.31915 -0.30885 -0.29753 -0.29128 -0.28651 -0.28112 -0.23254 -0.21952 -0.21475 -0.20851 -0.13985 -0.03840 -0.03052 -0.02933 0.01134 0.05920 0.07423 0.07523 0.08334 0.08803 0.10224 0.10857 0.11501 0.12221 0.12531 0.12966 0.13317 0.13964 0.14277 0.14698 0.15178 0.15714 0.16901 0.17775 0.18264 0.18564 0.19791 0.20529 0.21957 0.22545 0.23074 0.23630 0.24154 0.25418 0.26360 0.27580 0.27857 0.28883 0.29446 0.30393 0.30633 0.31754 0.32553 0.32977 0.33668 0.33921 0.34903 0.35305 0.35645 0.36357 0.36718 0.37212 0.37712 0.38513 0.39130 0.40175 0.40358 0.41058 0.41618 0.42247 0.42680 0.43013 0.44096 0.45154 0.45661 0.46411 0.47602 0.49349 0.49811 0.51988 0.53547 0.54257 0.56513 0.57189 0.57937 0.60153 0.61098 0.62560 0.63753 0.64095 0.65879 0.66100 0.68986 0.70032 0.72867 0.74767 0.75735 0.77945 0.78978 0.84474 0.85101 0.85704 0.86858 0.89215 0.91984 0.92101 0.92957 0.95446 0.97745 0.98449 1.01435 1.02314 1.03190 1.04934 1.06040 1.07437 1.08370 1.09658 1.13356 1.13977 1.14449 1.16575 1.19033 1.20957 1.22417 1.27731 1.29146 1.33813 1.36441 1.40229 1.41137 1.50908 1.54508 1.77340 22.31103 22.36895 22.48149 22.52704 22.55420 22.55503 22.56684 22.61814 22.63830 22.66261 22.68356 22.69155 22.71937 22.77249 22.79283 31.51449 41.53466 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 O 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 -0.232282 -0.141439 -0.178281 -0.585667 0.247892 0.166712 0.525425 -0.137195 -0.428460 -0.359342 -0.619648 -0.195863 -0.424050 -0.377540 -0.233248 -0.226842 -0.243777 0.224195 0.213525 0.219601 0.225059 0.257713 0.244060 0.224992 0.225893 0.226504 0.257593 0.210035 0.244826 0.220634 0.223986 0.224990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.232282 -0.141439 0.045914 -0.152541 0.247892 0.166712 0.525425 0.087864 -0.170747 -0.115282 0.057741 0.061730 -0.214015 -0.132715 -0.012614 -0.002856 -0.018787 0.00000 3.81710460e-01 9.84386532e-01 -5.36475126e-01 1.63567972e+02 2.83774172e+01 1.81988002e+02 2.22574478e+01 -4.22707245e+00 1.39869063e+02 -9.2863 -5.6946 -0.0011 -0.0008 -0.0007 4.9036 19.1144 42.4381 52.7956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3384 42.3939 52.7848 79.4132 103.8265 133.8031 178.1822 201.6613 251.1894 288.4374 302.9673 358.9090 403.6588 405.6635 427.2538 467.1541 493.0441 505.0007 587.1964 592.3746 617.8987 629.5587 677.6834 682.7346 701.0908 707.0570 732.7969 738.6254 752.6109 807.9580 847.1418 848.0524 867.5444 881.9966 886.5665 915.0895 919.7698 957.4589 970.3962 989.9584 991.3291 993.1608 1027.2077 1031.8700 1078.5464 1088.5045 1111.5964 1131.6992 1148.3396 1168.5672 1173.3038 1186.4262 1189.4994 1206.0808 1226.6085 1229.6908 1254.3060 1293.6517 1327.7890 1345.0979 1359.4852 1382.5120 1414.4195 1431.6060 1440.2286 1447.0490 1457.4918 1468.0359 1483.9486 1489.8851 1499.0152 1589.9997 1592.1954 1613.5644 1620.6220 2898.0540 2945.1078 2984.1343 3018.3417 3037.7295 3082.5624 3105.4351 3121.5182 3132.6907 3144.0764 3154.2762 3160.8536 3206.9011 3215.8468 3268.9835 4.1369 4.3533 4.8739 3.9685 1.2635 4.2329 2.5588 4.0217 4.3326 4.6545 3.1459 1.9796 2.9554 5.2742 3.4776 3.6516 4.7643 4.1821 3.8721 4.0923 6.2707 4.3897 1.5294 1.7519 1.8107 2.0655 4.1791 3.3015 2.4126 3.1737 1.3118 1.3195 3.0014 2.7108 1.6183 3.0459 1.8376 2.0471 1.3960 3.6316 1.6131 2.7930 2.1975 1.9053 1.8283 1.6955 1.3132 1.7354 1.3057 1.2125 1.2429 1.9745 1.1366 2.4044 1.5674 1.3213 3.0948 1.9469 1.2821 1.5835 1.5510 7.9517 2.0223 2.4152 2.1493 1.7223 1.0856 1.1105 2.3428 2.1854 1.4783 7.1731 6.4431 6.1204 6.2500 1.0840 1.0391 1.0601 1.0961 1.1021 1.0983 1.0873 1.0856 1.0913 1.0958 1.0904 1.1014 1.0938 1.0967 1.1043 0.0008 0.0046 0.0080 0.0147 0.0080 0.0446 0.0479 0.0964 0.1611 0.2282 0.1701 0.1502 0.2837 0.5114 0.3740 0.4695 0.6824 0.6284 0.7866 0.8461 1.4106 1.0251 0.4138 0.4811 0.5244 0.6084 1.3222 1.0612 0.8051 1.2206 0.5547 0.5591 1.3309 1.2425 0.7494 1.5028 0.9159 1.1057 0.7745 2.0969 0.9340 1.6232 1.3662 1.1953 1.2531 1.1836 0.9561 1.3095 1.0144 0.9755 1.0081 1.6375 0.9475 2.0607 1.3894 1.1772 2.8687 1.9196 1.3317 1.6880 1.6890 8.9546 2.3837 2.9165 2.6267 2.1249 1.3587 1.4101 3.0397 2.8582 1.9572 10.6844 9.6236 9.3886 9.6714 5.3641 5.3103 5.5621 5.8837 5.9920 6.1486 6.1780 6.2323 6.3098 6.3823 6.3921 6.4837 6.6279 6.6824 6.9526 0.2514 0.1171 0.1208 0.8273 1.0186 2.3202 1.0101 4.2667 8.7673 0.6396 0.6236 0.2838 0.4956 7.4062 1.4999 4.6642 4.5436 5.4776 14.3285 1.7545 0.2956 15.5939 82.2086 44.8359 53.3280 3.0294 4.5687 12.5030 15.3278 1.3066 6.9517 9.5870 8.0329 5.5998 1.3774 14.5710 10.6573 4.1509 1.1344 0.2498 2.1107 27.3068 5.9792 38.6791 29.4963 14.5045 8.9949 26.0782 7.6148 8.0791 8.8682 8.3174 1.0301 13.2666 1.5587 31.0030 8.6545 25.8981 0.9228 24.9116 32.0023 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