Gaussian 09 GINC-KIMIK2119 CBGUSER 000009485 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.1164 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24337.inp" -scrdir="/scratch/" chk=000009485.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 000009485 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 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 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 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 12 12 31 32 12 33 6 13 14 7 15 16 8 9 17 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 1.444 1.4696 1.411 1.3764 1.0128 1.0145 1.3089 1.0257 1.5351 1.0975 1.0971 1.535 1.0964 1.0975 1.5296 1.5296 1.0977 1.5296 1.5297 1.0971 1.0953 1.0955 1.0944 1.0952 1.0951 1.095 1.0952 1.0955 1.0944 1.0951 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 12 12 31 12 1 1 1 6 6 13 1 1 1 7 7 15 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 1 1 2 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 12 12 31 32 32 33 6 13 14 13 14 14 7 15 16 15 16 16 8 9 17 9 17 17 10 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 3 116.4397 121.8114 121.7436 122.5509 120.9522 116.3966 108.6995 111.9803 108.8067 111.9581 109.3446 109.1804 105.3328 111.9855 109.6304 110.9829 110.4404 108.709 104.8562 112.0825 112.0818 108.6677 110.5844 106.7853 106.3101 112.0807 112.0849 108.8433 110.5822 106.6786 106.237 111.046 110.7344 111.6429 107.8912 108.1345 107.2236 111.0847 110.9422 110.7179 108.0806 108.061 107.8266 111.0586 110.7355 111.6059 107.8893 108.1287 107.256 111.0815 110.9491 110.6971 108.0836 108.0705 107.832 117.0198 124.2068 118.7732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 12 12 12 4 4 4 12 12 12 4 4 5 5 31 31 32 32 33 33 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 13 14 6 13 14 7 15 16 7 15 16 2 3 2 3 1 3 1 3 1 2 8 9 17 8 9 17 8 9 17 10 11 18 10 11 18 10 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -117.3707 121.644 5.6363 61.8026 -59.1828 -175.1905 -119.0359 118.0169 2.6543 61.7903 -61.1569 -176.5195 -150.1663 29.9934 28.9631 -150.8772 4.2365 -175.9142 -179.5368 0.3125 179.941 0.1033 58.7965 -176.1709 -58.9798 179.4702 -55.4972 61.6938 -65.7685 59.2641 176.4551 58.7971 -176.1722 -58.9584 -178.7155 -53.6848 63.529 -64.1895 60.8412 178.055 58.9135 178.7566 -61.8483 -66.9407 52.9024 172.2975 177.8058 -62.3511 57.044 -62.7894 176.965 57.2819 63.0652 -57.1804 -176.8635 178.6161 58.3704 -61.3127 59.0957 178.9455 -61.6422 -66.7596 53.0902 172.5026 178.1339 -62.0163 57.396 -62.6974 177.0506 57.3698 63.1554 -57.0965 -176.7773 178.5386 58.2867 -61.3941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 198 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6257 LenP2D= 20995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.23D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00247 0.00291 0.00333 0.00369 0.00381 0.00390 0.00536 0.00997 0.01200 0.01576 0.02236 0.02902 0.03201 0.03544 0.03658 0.04462 0.04689 0.04836 0.05004 0.05065 0.05172 0.05415 0.05441 0.05464 0.05501 0.05528 0.05539 0.05551 0.05566 0.05577 0.05899 0.09858 0.10072 0.12938 0.13374 0.15001 0.15939 0.15969 0.15987 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16017 0.16035 0.16051 0.16196 0.16294 0.16609 0.16882 0.17191 0.17377 0.21983 0.23345 0.25149 0.25410 0.27469 0.28363 0.29428 0.29488 0.29604 0.29717 0.29896 0.33854 0.33889 0.33964 0.34040 0.34095 0.34173 0.34190 0.34196 0.34216 0.34219 0.34224 0.34226 0.34232 0.34245 0.34284 0.34299 0.34434 0.34734 0.35124 0.39016 0.40627 0.43451 0.45375 0.45803 0.50779 0.52492 0.68090 RFO step: Lambda=-1.55653157D-05. 1 2 3 0.00194632 0.00000235 0.00000000 0.00012881 0.00012879 0.00012879 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 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 2.80039 2.78254 2.64645 2.66396 1.91936 1.91861 2.50507 1.95731 2.93384 2.08850 2.09329 2.94787 2.10296 2.09011 2.91879 2.92180 2.09144 2.91881 2.92301 2.09635 2.09570 2.09028 2.08927 2.09475 2.08953 2.08970 2.09386 2.08931 2.08661 2.09299 2.08843 2.09260 2.08943 2.04735 2.14472 2.15239 2.06294 2.06016 1.97092 1.99484 1.88569 1.88234 1.89017 1.91259 1.89610 2.01718 1.93269 1.87319 1.90644 1.88849 1.83635 1.95676 1.90710 1.85531 1.94189 1.90620 1.89361 1.94313 1.91082 1.88851 1.94252 1.88083 1.89645 1.93789 1.93596 1.94047 1.87729 1.89037 1.87943 1.93942 1.93705 1.93842 1.87818 1.88552 1.88281 1.93504 1.93430 1.93830 1.88015 1.88964 1.88437 1.93419 1.93640 1.95172 1.87758 1.87989 1.88114 2.02361 2.08217 2.17740 -1.80874 2.36923 0.32268 1.39318 -0.71203 -2.75858 -1.75394 2.34995 0.35445 1.32381 -0.85548 -2.85098 -3.11039 0.02849 0.09360 -3.05071 0.06901 -3.06970 3.07475 -0.06396 3.13107 -0.01350 1.08269 -3.03927 -0.99905 -3.09777 -0.93655 1.10367 -1.03210 1.12912 -3.11384 1.06750 -3.06038 -0.99624 -3.02288 -0.86758 1.19656 -1.03259 1.12272 -3.09633 1.10721 -3.08956 -0.99874 -1.03443 1.05199 -3.14037 -3.12437 -1.03795 1.05287 -1.08232 3.11160 1.01714 1.08764 -1.00163 -3.09609 -3.09815 1.09577 -0.99869 1.09952 -3.09661 -1.00212 -1.03762 1.04943 -3.13925 -3.11530 -1.02825 1.06625 -1.07636 3.12217 1.02135 1.07930 -1.00535 -3.10617 -3.13555 1.06298 -1.03784 0.00007 -0.00003 0.00018 0.00010 0.00028 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00001 -0.00026 -0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00035 -0.00034 0.00005 -0.00001 0.00001 -0.00004 0.00011 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 -0.00017 0.00003 0.00005 -0.00005 0.00017 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00006 0.00008 -0.00017 -0.00005 0.00006 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00023 0.00021 0.00002 0.00002 -0.00001 0.00001 0.00004 0.00000 0.00003 -0.00025 -0.00007 -0.00011 -0.00024 -0.00006 -0.00010 -0.00044 -0.00037 -0.00044 -0.00037 -0.00035 -0.00043 0.00004 -0.00003 0.00000 0.00007 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00008 0.00005 -0.00009 -0.00006 -0.00009 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00008 0.00008 0.00008 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 0.00002 0.00001 0.00001 0.00007 0.00007 0.00007 0.00007 0.00047 -0.00002 -0.00006 0.00002 -0.00002 0.00010 0.00004 -0.00035 0.00011 -0.00019 -0.00017 -0.00021 -0.00001 0.00007 0.00004 0.00007 -0.00002 -0.00008 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00005 0.00000 -0.00003 -0.00003 -0.00013 0.00100 0.00048 -0.00084 -0.00121 -0.00179 0.00002 -0.00035 0.00038 -0.00019 0.00010 0.00024 -0.00019 0.00015 -0.00055 -0.00018 -0.00029 0.00079 0.00013 0.00002 0.00036 -0.00030 0.00003 -0.00012 -0.00002 0.00081 -0.00001 -0.00024 -0.00025 -0.00004 -0.00029 0.00026 -0.00017 0.00000 0.00005 -0.00002 -0.00013 0.00020 -0.00013 -0.00010 -0.00001 -0.00005 0.00009 0.00008 -0.00010 0.00020 0.00000 0.00000 -0.00018 0.00008 -0.00014 -0.00001 0.00003 0.00004 0.00001 -0.00016 0.00023 -0.00014 0.00173 0.00153 0.00166 0.00013 -0.00007 0.00006 -0.00142 -0.00065 -0.00042 0.00035 0.00111 0.00135 0.00141 0.00025 -0.00027 -0.00142 0.00886 0.01009 -0.00225 -0.00103 0.00190 0.00064 -0.00183 -0.00150 -0.00150 -0.00147 -0.00114 -0.00114 -0.00151 -0.00118 -0.00118 0.00042 0.00064 0.00014 -0.00046 -0.00024 -0.00074 -0.00002 0.00019 -0.00031 0.00126 0.00138 0.00111 0.00074 0.00086 0.00059 0.00081 0.00094 0.00066 0.00211 0.00208 0.00211 0.00241 0.00238 0.00242 0.00228 0.00225 0.00228 -0.00085 -0.00087 -0.00103 -0.00123 -0.00124 -0.00141 -0.00071 -0.00072 -0.00088 0.00067 0.00067 0.00076 0.00151 0.00152 0.00160 0.00113 0.00114 0.00122 -0.00005 -0.00054 0.00004 0.00022 0.00017 0.00011 -0.00013 -0.00004 0.00048 -0.00012 0.00020 0.00001 0.00025 0.00003 -0.00007 -0.00005 -0.00007 0.00009 0.00007 -0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00002 -0.00001 0.00007 0.00001 0.00004 0.00003 0.00078 -0.00048 -0.00053 -0.00040 0.00067 0.00118 -0.00004 0.00035 -0.00036 0.00022 0.00005 -0.00042 0.00016 -0.00021 0.00070 0.00032 -0.00007 -0.00066 -0.00012 -0.00011 -0.00039 0.00046 -0.00004 0.00012 -0.00001 -0.00085 0.00004 -0.00009 0.00037 0.00025 0.00030 -0.00035 0.00024 0.00001 -0.00006 0.00002 0.00016 -0.00020 0.00014 0.00011 0.00001 0.00004 -0.00011 -0.00002 0.00009 -0.00021 -0.00002 0.00000 0.00016 -0.00005 0.00017 -0.00006 -0.00003 -0.00001 -0.00002 -0.00034 -0.00009 0.00044 -0.00307 -0.00310 -0.00321 0.00104 0.00101 0.00090 0.00128 0.00095 0.00054 -0.00307 -0.00340 -0.00381 -0.00055 0.00147 0.00365 0.00567 -0.00823 -0.01038 0.00460 0.00246 -0.00139 0.00082 0.00283 0.00242 0.00246 0.00263 0.00222 0.00226 0.00261 0.00220 0.00224 0.00009 0.00001 0.00034 0.00082 0.00074 0.00107 0.00031 0.00022 0.00055 -0.00124 -0.00138 -0.00102 -0.00062 -0.00077 -0.00041 -0.00066 -0.00081 -0.00044 -0.00246 -0.00243 -0.00247 -0.00290 -0.00287 -0.00291 -0.00279 -0.00276 -0.00279 0.00114 0.00116 0.00128 0.00143 0.00145 0.00158 0.00069 0.00071 0.00083 -0.00090 -0.00094 -0.00099 -0.00170 -0.00174 -0.00179 -0.00098 -0.00102 -0.00107 0.00002 -0.00006 0.00002 0.00016 0.00019 0.00010 -0.00003 0.00000 0.00013 -0.00001 0.00001 -0.00016 0.00004 0.00002 0.00000 0.00000 0.00001 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00023 0.00010 -0.00048 -0.00039 0.00031 0.00026 -0.00002 0.00001 0.00003 0.00003 0.00016 -0.00018 -0.00004 -0.00006 0.00015 0.00014 -0.00036 0.00014 0.00002 -0.00009 -0.00002 0.00016 0.00000 -0.00001 -0.00003 -0.00004 0.00002 -0.00033 0.00011 0.00022 0.00001 -0.00010 0.00007 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00007 0.00000 0.00002 -0.00001 -0.00048 0.00016 0.00032 -0.00133 -0.00155 -0.00154 0.00115 0.00093 0.00094 -0.00012 0.00030 0.00013 -0.00272 -0.00230 -0.00247 0.00085 0.00172 0.00339 0.00425 0.00068 -0.00024 0.00230 0.00138 0.00050 0.00145 0.00100 0.00092 0.00096 0.00115 0.00108 0.00111 0.00110 0.00102 0.00106 0.00052 0.00065 0.00048 0.00037 0.00050 0.00033 0.00027 0.00040 0.00024 0.00002 0.00000 0.00008 0.00012 0.00009 0.00018 0.00016 0.00013 0.00022 -0.00036 -0.00036 -0.00036 -0.00049 -0.00049 -0.00049 -0.00051 -0.00052 -0.00051 0.00028 0.00029 0.00025 0.00020 0.00021 0.00017 -0.00001 -0.00001 -0.00005 -0.00023 -0.00027 -0.00023 -0.00019 -0.00023 -0.00019 0.00015 0.00011 0.00015 2.80041 2.78248 2.64647 2.66412 1.91955 1.91871 2.50504 1.95731 2.93397 2.08849 2.09330 2.94771 2.10300 2.09013 2.91879 2.92180 2.09145 2.91888 2.92300 2.09634 2.09570 2.09028 2.08927 2.09475 2.08954 2.08971 2.09386 2.08932 2.08663 2.09301 2.08845 2.09260 2.08967 2.04746 2.14425 2.15200 2.06325 2.06042 1.97090 1.99485 1.88571 1.88236 1.89032 1.91241 1.89606 2.01712 1.93284 1.87332 1.90608 1.88863 1.83636 1.95667 1.90707 1.85547 1.94190 1.90619 1.89358 1.94309 1.91085 1.88818 1.94263 1.88105 1.89646 1.93779 1.93603 1.94048 1.87729 1.89037 1.87946 1.93942 1.93707 1.93844 1.87817 1.88551 1.88279 1.93509 1.93429 1.93829 1.88013 1.88964 1.88435 1.93422 1.93643 1.95165 1.87759 1.87991 1.88113 2.02313 2.08233 2.17772 -1.81007 2.36768 0.32114 1.39433 -0.71110 -2.75764 -1.75406 2.35025 0.35458 1.32109 -0.85779 -2.85346 -3.10954 0.03020 0.09699 -3.04646 0.06969 -3.06994 3.07705 -0.06257 3.13158 -0.01205 1.08370 -3.03835 -0.99809 -3.09662 -0.93548 1.10478 -1.03100 1.13014 -3.11278 1.06802 -3.05973 -0.99576 -3.02251 -0.86708 1.19689 -1.03231 1.12312 -3.09609 1.10723 -3.08956 -0.99866 -1.03431 1.05208 -3.14020 -3.12421 -1.03782 1.05309 -1.08267 3.11124 1.01679 1.08715 -1.00212 -3.09657 -3.09866 1.09525 -0.99920 1.09980 -3.09633 -1.00187 -1.03741 1.04964 -3.13908 -3.11531 -1.02826 1.06620 -1.07659 3.12191 1.02112 1.07911 -1.00558 -3.10636 -3.13540 1.06309 -1.03769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000107 0.007399 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.644325e-06 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 5 12 12 31 32 12 33 6 13 14 7 15 16 8 9 17 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4819 1.4725 1.4004 1.4097 1.0157 1.0153 1.3256 1.0358 1.5525 1.1052 1.1077 1.5599 1.1128 1.106 1.5446 1.5461 1.1067 1.5446 1.5468 1.1093 1.109 1.1061 1.1056 1.1085 1.1057 1.1058 1.108 1.1056 1.1042 1.1076 1.1052 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 12 12 31 12 1 1 1 6 6 13 1 1 1 7 7 15 4 4 4 8 8 9 5 5 5 10 10 11 6 6 6 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 1 1 2 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 12 12 31 32 32 33 6 13 14 13 14 14 7 15 16 15 16 16 8 9 17 9 17 17 10 11 18 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 2 3 3 119.7157 117.3048 122.8836 123.3226 118.1976 118.0384 112.9255 114.2958 108.0419 107.8499 108.2987 109.5833 108.6383 115.5761 110.7352 107.3257 109.231 108.2023 105.2149 112.1139 109.2687 106.3017 111.2624 109.2171 108.496 111.3333 109.4821 108.2038 111.2981 107.7637 108.6583 111.0327 110.9225 111.1805 107.5607 108.3102 107.6836 111.1207 110.9851 111.0634 107.6116 108.0323 107.8773 110.8695 110.8271 111.0563 107.7245 108.2684 107.9664 110.8208 110.9476 111.8255 107.5777 107.7095 107.7811 115.9442 119.2995 124.7561 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 5 5 5 12 12 12 4 4 4 12 12 12 4 4 5 5 31 31 32 32 33 33 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 4 9 9 9 17 17 17 4 4 4 8 8 8 17 17 17 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 13 14 6 13 14 7 15 16 7 15 16 2 3 2 3 1 3 1 3 1 2 8 9 17 8 9 17 8 9 17 10 11 18 10 11 18 10 11 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -103.6333 135.7469 18.4881 79.8234 -40.7963 -158.0551 -100.4933 134.6423 20.3085 75.8487 -49.0156 -163.3494 -178.212 1.6321 5.3631 -174.7928 3.9538 -175.8807 176.1701 -3.6645 179.3972 -0.7734 62.0338 -174.1375 -57.2412 -177.4893 -53.6605 63.2358 -59.1347 64.6941 -178.4096 61.1635 -175.3468 -57.0805 -173.1981 -49.7085 68.5579 -59.1628 64.3269 -177.4068 63.4383 -177.0186 -57.2233 -59.2684 60.2747 -179.93 -179.0132 -59.47 60.3252 -62.0121 178.2814 58.278 62.3173 -57.3892 -177.3927 -177.5107 62.7828 -57.2207 62.9979 -177.4229 -57.4171 -59.451 60.1281 -179.866 -178.4936 -58.9145 61.0914 -61.6709 178.8873 58.5191 61.8395 -57.6023 -177.9705 -179.6539 60.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 150.1164 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376939 0.000000 2.404322 2.311266 0.000000 1.443975 3.666751 2.972065 0.000000 1.469627 2.876987 3.691092 2.476817 0.000000 2.469967 4.077836 3.387114 1.535056 3.553109 0.000000 2.491034 3.302270 4.096720 3.564479 1.535034 4.859796 0.000000 2.976748 4.193568 4.300668 2.541985 3.594384 1.529644 5.097038 0.000000 3.822960 5.570571 4.535363 2.541974 4.833513 1.529643 6.079625 2.514938 0.000000 2.990260 4.262811 4.264710 3.621640 2.541938 5.120596 1.529640 5.727457 6.081245 0.000000 3.846873 4.420790 5.576564 4.845684 2.542043 6.073989 1.529691 6.047182 7.264724 2.514940 0.000000 1.411003 1.376360 1.308917 2.494790 2.516487 3.079178 3.101072 3.632563 4.479085 3.648142 4.502460 0.000000 2.076350 4.112619 2.804071 1.097462 3.202848 2.162616 3.933467 3.483633 2.745436 3.590557 5.320372 2.774909 0.000000 2.115049 4.464510 4.013198 1.097100 2.528816 2.160239 3.607688 2.825042 2.772203 3.570559 4.661191 3.413811 1.744936 0.000000 2.108200 2.705005 4.118631 3.185485 1.096392 3.894733 2.175758 3.524393 5.275110 3.491577 2.748666 2.822895 4.053509 3.293966 0.000000 2.125895 3.922345 4.504023 2.520446 1.097494 3.595501 2.154436 3.557154 4.641558 2.805085 2.777834 3.424977 3.303919 2.092441 1.738850 0.000000 2.707196 3.733633 2.776073 2.154068 4.011775 1.097694 5.198045 2.124743 2.118450 5.487572 6.518127 2.772324 2.488917 3.058526 4.281513 4.313155 0.000000 2.725312 2.705055 3.715297 4.016835 2.155860 5.193634 1.097075 5.459989 6.520308 2.122882 2.117075 2.795914 4.304747 4.319541 2.519075 3.056111 5.309930 0.000000 3.327430 4.839419 5.080097 2.795898 3.569717 2.177778 5.086945 1.095265 2.829172 5.698090 5.840368 4.286654 3.798084 2.637636 3.516340 3.214706 3.051844 5.640897 0.000000 3.984878 4.913264 4.951694 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5.518253 0.000000 3.515840 5.579228 5.128157 2.862616 3.646439 2.201149 4.962354 1.108997 2.808854 5.150844 5.615522 4.653167 3.841449 2.650756 4.009076 2.869418 3.106196 5.757138 0.000000 4.087520 5.703576 5.003740 3.531987 4.579097 2.197584 6.076993 1.106126 2.814001 6.469664 6.837122 4.797456 4.347621 3.833392 4.679055 4.118945 2.523953 6.662109 1.787069 0.000000 2.766721 4.252137 4.202389 2.814107 2.960481 2.200446 4.505814 1.105594 3.519007 5.172871 5.191701 3.576503 3.829265 3.139750 2.910181 2.635132 2.533067 5.065269 1.795160 1.785722 0.000000 4.215110 6.444431 5.030239 2.799293 4.959426 2.203291 5.959066 2.834907 1.108496 5.547224 7.016326 5.137250 3.053375 2.616874 5.702551 4.432906 3.100663 6.607623 2.639977 3.207965 3.846329 0.000000 4.724873 6.586379 4.954520 3.501828 5.688442 2.199487 6.930826 2.792364 1.105733 6.808999 8.032725 5.305570 3.711301 3.816868 6.195435 5.320628 2.536775 7.435674 3.134309 2.601163 3.814706 1.786928 0.000000 4.131563 5.990336 4.043346 2.766560 5.299840 2.200545 6.267904 3.517529 1.105821 5.902995 7.572251 4.592851 2.460550 3.160588 6.020652 5.136122 2.501858 6.641690 3.836804 3.817780 4.373077 1.791788 1.787792 0.000000 3.493702 5.158114 5.463474 3.580969 2.846262 4.899374 2.198351 5.124483 5.552964 1.108022 2.808492 4.624684 3.974270 2.791320 3.817858 2.606330 5.668099 3.092392 4.691948 6.211936 5.052497 5.139445 6.564279 5.814313 0.000000 4.097052 5.035031 5.627117 4.541332 3.529184 6.038019 2.195998 6.469586 6.787434 1.105615 2.812250 4.801325 4.648444 4.063644 4.364970 3.801592 6.591041 2.497464 6.234233 7.575065 6.255324 6.536735 7.849164 6.843686 1.787737 0.000000 2.766005 4.180161 4.126126 2.918863 2.802594 4.460185 2.197822 5.163373 5.142310 1.104186 3.517723 3.514328 2.877330 2.590339 3.845250 3.112549 4.978113 2.514479 5.072007 6.241747 5.111415 5.011905 6.222254 5.108556 1.792755 1.787385 0.000000 4.207575 5.149555 6.423896 4.932611 2.800849 5.944259 2.199349 5.573430 7.003447 2.827350 1.107565 5.213932 5.674436 4.397823 3.018875 2.594744 6.577801 3.101813 5.186088 6.574307 5.041197 6.720503 7.836105 7.528079 2.630762 3.196695 3.837190 0.000000 4.740085 5.069639 6.591629 5.675151 3.510750 6.925605 2.199138 6.845671 8.021333 2.794487 1.105152 5.402223 6.169831 5.291335 3.720615 3.798809 7.409353 2.527889 6.619144 7.892889 6.269206 7.835497 8.947271 8.351446 3.137633 2.600843 3.814660 1.785321 0.000000 4.158916 4.213107 6.054494 5.317387 2.790112 6.296990 2.211875 5.969865 7.599213 3.525960 1.107354 4.745480 6.011403 5.141603 2.473222 3.162919 6.656656 2.532838 5.895163 6.918824 5.182347 7.565076 8.390701 8.068044 3.838471 3.823803 4.380951 1.788601 1.787469 0.000000 2.613803 1.015681 3.341738 4.085956 2.478549 4.876302 2.880551 5.045912 6.338953 4.190611 3.658147 2.142902 4.506988 4.633948 2.019173 3.524733 4.687378 2.368254 5.574129 5.860948 4.229640 6.779137 7.041992 6.572257 4.920069 4.801660 4.249751 4.442501 4.358807 3.311955 0.000000 3.300877 1.015287 2.653044 4.544276 3.834129 5.185113 4.257544 5.699174 6.537588 5.269357 5.272062 2.090614 4.630323 5.365570 3.580018 4.870581 4.663092 3.550512 6.440143 6.372252 5.029996 7.192288 7.171556 6.545474 6.104425 5.831348 4.998955 6.088004 5.861461 5.010427 1.741229 0.000000 3.249775 2.541008 1.035766 3.768631 4.495903 4.199208 5.135740 5.245581 5.181024 5.599642 6.513448 1.974788 3.406798 4.797916 4.692237 5.313784 3.471484 4.652904 6.081477 5.803576 5.008758 6.001283 5.774991 4.881212 6.323233 6.283349 4.901839 7.148299 7.146729 6.569923 3.551649 2.350995 0.000000 1.0987065 0.5713674 0.4645811 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6555 NPrTT= 32193 LenC2= 6248 LenP2D= 20929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.89D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -518.676006029393 -518.720594302299 -0.044588272906 -518.983363837468 -0.262769535169 -518.883870000228 0.099493837239 -519.065067613052 -0.181197612823 -519.074874586744 -0.009806973692 -519.075176451768 -0.000301865024 -519.075204746848 -0.000028295080 -519.075210925500 -0.000006178652 -519.075380533709 -0.000169608209 -519.075380654204 -0.000000120496 -519.075380731938 -0.000000077733 -519.075380745696 -0.000000013758 -519.075380762220 -0.000000016524 -519.075380762344 -0.000000000125 -519.075380762368 -0.000000000024 -519.075380762363 0.000000000005 -519.075380762 17 5.169470230179e+02 -2.771373192967e+03 9.529522007980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.57123938e-01 1.35126760e-01 1.24478976e+00 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 7 7 7 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 1 0.010850927 0.000400868 0.011320591 0.020072977 0.001788955 0.031488541 -0.014121271 0.012105701 -0.022652586 -0.018828905 -0.009588422 -0.017946718 0.005712248 -0.012935335 0.001382615 -0.009853716 -0.002470300 0.003231054 0.010091513 -0.001974578 -0.002763048 0.001004904 0.000584087 0.002378120 0.002361217 0.001038506 -0.003348462 -0.002561743 -0.000489407 -0.002952044 -0.002253199 0.001154450 0.003481418 -0.001140575 0.010592723 -0.008216684 -0.004721479 -0.002505679 -0.008440895 0.005686936 0.003796733 0.004759375 0.004967501 -0.000785926 0.012732890 -0.005370132 0.002730557 -0.003550201 0.003127815 -0.007533190 -0.003261346 -0.001943656 -0.008603762 0.001509694 0.001497988 0.008420778 0.002000567 -0.006214884 -0.000588115 0.002761304 0.005579432 -0.003593296 0.003150594 -0.000030925 0.008713437 0.000188964 -0.005654814 -0.000975742 0.002693670 -0.000914731 -0.001074061 -0.007367333 -0.001356413 0.008157160 -0.001644677 0.006318244 -0.000570933 -0.002178973 -0.005458007 -0.003157910 -0.002443547 0.000077528 0.008185804 -0.000110651 0.005382941 -0.000930512 -0.002611444 0.001424820 -0.000631276 0.008314531 0.001794622 0.002376280 0.004450004 -0.000112045 -0.000290834 -0.003239515 -0.005415117 -0.011346760 -0.003115809 0.031488541 0.007383577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.089076549257 -519.093256589387 -0.004180040130 -519.093263230630 -0.000006641244 -519.093269255458 -0.000006024828 -519.093280399417 -0.000011143959 -519.093483289683 -0.000202890266 -519.093483724817 -0.000000435133 -519.093483634601 0.000000090216 -519.093483777559 -0.000000142958 -519.093483783190 -0.000000005631 -519.093483783707 -0.000000000517 -519.093483783728 -0.000000000021 -519.093483783744 -0.000000000015 -519.093483784 13 5.163198973933e+02 -2.753402857953e+03 9.444095853230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431114. IVT= 99616 IEndB= 99616 NGot= 2818572288 MDV= 2731306467 LenX= 2731306467 LenY= 2731279782 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.003039 -14.002510 -13.933215 -9.982978 -9.930573 -9.905541 -9.904746 -9.888135 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.15910 0.83124 0.81133 0.67874 1.02449 0.93318 1.14221 0.19955 0.02327 0.30550 1.15906 0.83139 0.81436 0.73138 1.06374 0.96953 1.11951 0.34734 0.20114 0.43156 1.15973 0.83050 0.87420 0.78352 1.01305 0.93712 0.99326 0.37000 0.06532 0.39205 1.17436 0.81416 0.73579 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0.49537 0.19232 0.50711 0.28817 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 N N N 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 H -0.108600 -0.669009 -0.418737 -0.369694 -0.432112 -0.032183 -0.041148 -0.716076 -0.710529 -0.701444 -0.694264 0.194780 0.243799 0.187564 0.192240 0.223169 0.253291 0.218329 0.189985 0.214302 0.228214 0.195663 0.211575 0.224512 0.194306 0.213225 0.248249 0.207769 0.220591 0.203958 0.311252 0.312311 0.204714 0.00000 1.15979800e+00 5.51868896e-02 8.14779177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9479 0.1403 2.0710 3.6054 -77.5670 -70.3272 -78.6138 -4.9318 1.1491 -5.1988 -2.0643 5.1755 -3.1111 -4.9318 1.1491 -5.1988 11.1652 -46.0456 -6.5258 13.9158 -1.0490 2.7551 7.0784 -2.6835 8.3795 -2.9664 -2247.1498 -783.0616 -491.1400 -8.1261 -75.4097 -21.8790 -24.6311 -37.9071 -2.4756 -563.8410 -455.4113 -256.2448 -12.8075 -4.9792 -10.5196 0 -519.0934838 3.859E-9 7.932E-5 -1.5347925,3.8478326,-2.3130401,-3.6666723,0.8543556,-3.8651696 C01 [X(C9H21N3)] 1.159798 0.0551869 0.8147792 @ -0.000061853 0.000033272 -0.000018670 -0.000232548 -0.000109456 0.000082083 -0.000041847 -0.000069187 0.000023244 -0.000000765 0.000039632 -0.000032872 -0.000023023 0.000101097 0.000181160 0.000015429 0.000034574 -0.000046222 -0.000046792 0.000117768 0.000097134 0.000006431 0.000012415 0.000029915 -0.000019441 0.000008201 0.000012121 0.000014885 -0.000024581 -0.000008155 0.000039107 -0.000046978 -0.000007410 0.000038368 -0.000153831 -0.000140856 -0.000002326 0.000021388 0.000001280 0.000006132 0.000008381 -0.000004735 -0.000032520 -0.000049837 -0.000061893 0.000002914 0.000034585 -0.000016753 0.000031351 -0.000030646 -0.000012972 -0.000187777 -0.000067459 0.000171226 0.000001665 -0.000006289 -0.000005311 -0.000008076 0.000009030 0.000017399 0.000008897 -0.000005510 0.000007473 -0.000002267 0.000008884 -0.000001164 -0.000002148 0.000017578 0.000021524 0.000012940 0.000002280 0.000007895 -0.000000540 -0.000016724 0.000008666 0.000004456 0.000001662 -0.000030483 -0.000012487 -0.000000140 -0.000021149 -0.000011443 -0.000009758 -0.000014593 0.000014810 -0.000000320 -0.000021809 -0.000008095 -0.000010278 -0.000022010 0.000504217 0.000145180 -0.000217927 0.000001147 0.000003914 -0.000018270 -0.000008802 0.000001156 0.000042134 150.1164 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000009485 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C9H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15216.inp" -scrdir="/scratch/" chk=000009485-Freq.chk nprocshared=8 mem=21GB #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 000009485 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 14 14 14 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 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 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 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 (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| 0.000495 0.000103 0.188586 0.030068 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.750471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.5798596708 162 372 162 48 48 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 33 33 33 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 0 150.1164 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382423 0.000000 2.352772 2.423892 0.000000 1.481904 3.735141 2.733910 0.000000 1.472458 2.819239 3.718502 2.554885 0.000000 2.549430 4.489939 3.253169 1.552524 3.551977 0.000000 2.566087 3.331475 4.472627 3.548679 1.559946 4.848059 0.000000 3.096293 4.930249 4.356770 2.569320 3.536235 1.544556 5.001890 0.000000 3.875396 5.889154 4.271497 2.526893 4.864629 1.546149 5.992402 2.551133 0.000000 3.097522 4.383702 4.841223 3.496843 2.563629 4.963348 1.544566 5.364336 5.767201 0.000000 3.886319 4.395959 5.897112 4.856796 2.536820 5.994057 1.546788 5.809796 7.158823 2.552214 0.000000 1.400442 1.409709 1.325627 2.461966 2.523595 3.250128 3.316648 3.989216 4.554711 3.979673 4.655596 0.000000 2.105223 3.964669 2.421789 1.105187 3.344866 2.170070 4.036681 3.507688 2.687588 3.736899 5.483431 2.599436 0.000000 2.104621 4.469666 3.771100 1.107722 2.588222 2.188658 3.361773 2.807273 2.800310 3.010339 4.517453 3.341404 1.797499 0.000000 2.137015 2.634475 4.066134 3.374526 1.112836 4.060457 2.194404 3.768043 5.506346 3.516856 2.685874 2.785835 4.203816 3.557902 0.000000 2.088408 3.860899 4.435178 2.579881 1.106038 3.371223 2.175929 3.060515 4.535789 2.777037 2.786681 3.382616 3.542105 2.246188 1.762886 0.000000 2.741393 4.143681 2.669266 2.144720 3.948122 1.106746 5.268391 2.176201 2.168220 5.550174 6.478141 2.941651 2.471926 3.070306 4.280688 4.026366 0.000000 2.795698 2.765572 4.178636 3.973224 2.178367 5.299042 1.109341 5.621928 6.496597 2.159131 2.172814 3.055112 4.262091 4.035462 2.563543 3.081914 5.518254 0.000000 3.515839 5.579228 5.128157 2.862616 3.646439 2.201149 4.962355 1.108997 2.808855 5.150844 5.615522 4.653168 3.841450 2.650756 4.009076 2.869418 3.106197 5.757138 0.000000 4.087519 5.703576 5.003739 3.531988 4.579097 2.197584 6.076992 1.106126 2.814002 6.469664 6.837122 4.797456 4.347621 3.833392 4.679054 4.118945 2.523953 6.662108 1.787069 0.000000 2.766721 4.252138 4.202389 2.814108 2.960482 2.200447 4.505815 1.105594 3.519008 5.172872 5.191701 3.576504 3.829265 3.139751 2.910181 2.635132 2.533067 5.065269 1.795160 1.785722 0.000000 4.215109 6.444431 5.030239 2.799293 4.959426 2.203290 5.959066 2.834907 1.108496 5.547223 7.016326 5.137251 3.053374 2.616873 5.702551 4.432905 3.100663 6.607623 2.639978 3.207965 3.846329 0.000000 4.724873 6.586379 4.954521 3.501829 5.688442 2.199487 6.930826 2.792364 1.105733 6.808999 8.032725 5.305571 3.711301 3.816868 6.195435 5.320628 2.536775 7.435674 3.134309 2.601163 3.814706 1.786928 0.000000 4.131563 5.990337 4.043347 2.766561 5.299840 2.200546 6.267905 3.517529 1.105821 5.902995 7.572252 4.592852 2.460550 3.160588 6.020653 5.136122 2.501859 6.641690 3.836804 3.817781 4.373078 1.791788 1.787792 0.000000 3.493701 5.158114 5.463474 3.580968 2.846262 4.899373 2.198351 5.124483 5.552964 1.108021 2.808493 4.624684 3.974271 2.791319 3.817858 2.606330 5.668099 3.092392 4.691948 6.211936 5.052497 5.139445 6.564279 5.814313 0.000000 4.097051 5.035030 5.627117 4.541331 3.529184 6.038018 2.195998 6.469585 6.787434 1.105615 2.812251 4.801325 4.648444 4.063643 4.364970 3.801592 6.591041 2.497464 6.234233 7.575064 6.255324 6.536734 7.849164 6.843686 1.787737 0.000000 2.766005 4.180161 4.126126 2.918863 2.802595 4.460185 2.197823 5.163372 5.142310 1.104186 3.517724 3.514329 2.877330 2.590339 3.845250 3.112549 4.978113 2.514480 5.072007 6.241746 5.111416 5.011904 6.222254 5.108556 1.792755 1.787385 0.000000 4.207575 5.149555 6.423896 4.932611 2.800849 5.944259 2.199349 5.573430 7.003448 2.827350 1.107565 5.213932 5.674437 4.397823 3.018876 2.594744 6.577802 3.101813 5.186088 6.574307 5.041198 6.720503 7.836105 7.528080 2.630762 3.196696 3.837190 0.000000 4.740085 5.069639 6.591629 5.675150 3.510750 6.925605 2.199137 6.845670 8.021333 2.794487 1.105153 5.402223 6.169832 5.291335 3.720615 3.798809 7.409354 2.527889 6.619144 7.892888 6.269206 7.835497 8.947271 8.351447 3.137633 2.600843 3.814660 1.785321 0.000000 4.158916 4.213107 6.054494 5.317386 2.790112 6.296991 2.211874 5.969866 7.599214 3.525960 1.107354 4.745480 6.011404 5.141604 2.473222 3.162919 6.656657 2.532838 5.895163 6.918824 5.182347 7.565076 8.390701 8.068045 3.838471 3.823803 4.380952 1.788601 1.787469 0.000000 2.613803 1.015680 3.341737 4.085956 2.478549 4.876302 2.880552 5.045913 6.338953 4.190611 3.658148 2.142902 4.506988 4.633949 2.019173 3.524733 4.687378 2.368254 5.574129 5.860948 4.229641 6.779137 7.041993 6.572258 4.920069 4.801660 4.249751 4.442502 4.358807 3.311955 0.000000 3.300878 1.015287 2.653043 4.544276 3.834129 5.185113 4.257545 5.699174 6.537589 5.269357 5.272062 2.090613 4.630324 5.365570 3.580018 4.870581 4.663092 3.550512 6.440143 6.372252 5.029996 7.192288 7.171556 6.545475 6.104425 5.831349 4.998956 6.088005 5.861462 5.010427 1.741229 0.000000 3.249775 2.541008 1.035766 3.768632 4.495903 4.199208 5.135741 5.245581 5.181025 5.599642 6.513448 1.974788 3.406798 4.797917 4.692236 5.313784 3.471484 4.652904 6.081478 5.803576 5.008758 6.001283 5.774992 4.881213 6.323233 6.283349 4.901839 7.148299 7.146729 6.569923 3.551649 2.350995 0.000000 C9H21N3 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 0 150.1164 AuxInfo=1/0/N:8,9,10,11,4,5,6,7,12,3,2,1/E:(1,2,3,4)(5,6)(7,8)/CRV:9.3,10.2/rA:33NNN2CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6;s6;s7;s7;s1s2s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0987064 0.5713674 0.4645810 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= 6555 NPrTT= 32193 LenC2= 6248 LenP2D= 20929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.89D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -518.715412178104 -518.743932201341 -0.028520023237 -519.000206142792 -0.256273941452 -518.927829014304 0.072377128488 -519.081146880430 -0.153317866126 -519.093021972759 -0.011875092328 -519.093289051764 -0.000267079005 -519.093337389741 -0.000048337977 -519.093345895937 -0.000008506196 -519.093483062483 -0.000137166546 -519.093483255047 -0.000000192563 -519.093483307163 -0.000000052116 -519.093483345630 -0.000000038468 -519.093483364351 -0.000000018721 -519.093483364452 -0.000000000100 -519.093483364481 -0.000000000030 -519.093483364483 -0.000000000002 -519.093483364 17 5.163199416527e+02 -2.753402966475e+03 9.444096817875e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431390. IVT= 99892 IEndB= 99892 NGot= 2818572288 MDV= 2731306191 LenX= 2731306191 LenY= 2731279506 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= 13203 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89341035. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 5.47D-15 1.00D-09 XBig12= 1.26D+02 4.85D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 5.47D-15 1.00D-09 XBig12= 3.66D+01 1.80D+00. 99 vectors produced by pass 2 Test12= 5.47D-15 1.00D-09 XBig12= 8.14D-02 3.76D-02. 99 vectors produced by pass 3 Test12= 5.47D-15 1.00D-09 XBig12= 1.33D-05 3.99D-04. 39 vectors produced by pass 4 Test12= 5.47D-15 1.00D-09 XBig12= 4.11D-10 2.39D-06. 3 vectors produced by pass 5 Test12= 5.47D-15 1.00D-09 XBig12= 1.16D-14 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 438 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.300 2.259 123.552 -10.033 -2.219 102.759 198.892 9.828 203.205 -26.798 -8.553 167.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118.100S 2017-04-16T19:24:34.000+02:00 -14.00303 -14.00250 -13.93321 -9.98298 -9.93056 -9.90554 -9.90475 -9.88814 -9.88097 -9.87992 -9.86928 -9.86790 -0.88379 -0.80769 -0.75692 -0.72292 -0.70186 -0.62643 -0.61521 -0.60443 -0.59921 -0.52548 -0.50489 -0.49087 -0.47209 -0.46323 -0.41658 -0.40529 -0.39773 -0.39561 -0.38035 -0.36918 -0.35022 -0.34132 -0.33755 -0.33241 -0.32990 -0.32231 -0.30918 -0.29661 -0.29319 -0.28582 -0.27954 -0.27325 -0.26306 -0.19555 -0.18582 -0.15833 0.03540 0.04726 0.07333 0.08963 0.09399 0.10358 0.10760 0.11245 0.12187 0.13149 0.13819 0.14070 0.14510 0.14861 0.15353 0.16415 0.16645 0.17363 0.17990 0.18783 0.19278 0.19529 0.20565 0.20639 0.20838 0.21762 0.22538 0.23062 0.24308 0.24874 0.26589 0.28108 0.28362 0.28505 0.29993 0.30280 0.30925 0.31656 0.33002 0.34047 0.34653 0.35218 0.36162 0.36795 0.37301 0.40206 0.40907 0.41448 0.42618 0.43151 0.43822 0.44839 0.46570 0.47390 0.48047 0.49316 0.50267 0.50861 0.53959 0.56253 0.59326 0.61094 0.62991 0.66071 0.70486 0.77786 0.79084 0.82343 0.83930 0.85302 0.88363 0.92309 0.94000 0.95163 0.95625 0.98080 0.98532 0.99366 1.01599 1.04299 1.04898 1.05492 1.06845 1.08021 1.10954 1.11868 1.13239 1.14635 1.15898 1.17702 1.19171 1.20054 1.21455 1.22788 1.27939 1.29968 1.32027 1.36450 1.42458 1.46871 1.53841 1.55086 22.41267 22.49175 22.51272 22.61055 22.63757 22.64700 22.65275 22.67787 22.70684 31.46348 31.53980 31.58330 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 N N N 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 H -0.108561 -0.669002 -0.418743 -0.369814 -0.431690 -0.032064 -0.041345 -0.716112 -0.710656 -0.701479 -0.694242 0.194698 0.243801 0.187562 0.192176 0.223048 0.253299 0.218372 0.189992 0.214297 0.228228 0.195687 0.211604 0.224539 0.194312 0.213250 0.248249 0.207765 0.220596 0.203966 0.311247 0.312306 0.204714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.108561 -0.045449 -0.214029 0.061549 -0.016466 0.221235 0.177027 -0.083595 -0.078825 -0.045668 -0.061914 0.194698 0.00000 -1.20276349e+00 -3.63693689e-02 7.50863104e-01 1.34299710e+02 2.25857167e+00 1.23551633e+02 -1.00334042e+01 -2.21874287e+00 1.02759033e+02 -6.9665 -0.0006 0.0001 0.0003 10.1964 13.1249 40.6649 50.8441 60.2919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3298 50.6738 60.1424 75.7618 84.8848 112.8454 191.2853 210.6707 219.3474 246.3515 258.6500 261.6651 281.4637 292.9378 306.9085 318.5022 352.7575 363.2581 399.0881 415.1536 444.5021 460.3278 520.7228 623.4678 675.9521 692.6452 769.6453 806.4443 811.5772 871.7057 902.7255 916.7025 918.7676 933.4407 940.5268 958.0419 961.3799 1015.7872 1048.2215 1079.1589 1108.5212 1134.0823 1138.1727 1177.3896 1180.1289 1191.4266 1219.5143 1278.2628 1290.8910 1301.5524 1318.2122 1341.7409 1345.1697 1348.4590 1365.3448 1369.7375 1376.9905 1388.3358 1394.5735 1423.1848 1443.8296 1466.6814 1468.3547 1471.4412 1473.3497 1481.1471 1483.3572 1487.4687 1489.0511 1494.4622 1602.4934 1633.2350 2931.8695 2958.5373 2963.8917 2964.9701 2970.1370 2979.9710 2984.8178 3011.0612 3033.9146 3049.5729 3053.8851 3054.5822 3063.2841 3065.5870 3066.8946 3072.2071 3072.9116 3083.1674 3387.3085 3558.7938 3704.6821 3.4852 2.5739 2.8166 3.1401 3.3772 4.2231 2.7756 1.0780 1.0661 1.2056 1.0781 1.6601 2.7210 1.9016 1.8866 1.0956 2.4779 2.3893 2.4087 1.8401 2.9044 1.8251 2.5447 4.1969 1.7783 2.3921 2.9501 2.7166 2.7377 1.4135 1.4727 1.2477 1.2183 1.9127 1.7471 1.4695 1.4927 2.2556 1.3767 1.6965 1.7617 2.3184 2.3700 1.8379 1.8250 2.3255 2.4877 1.5348 1.3012 1.5754 1.2857 1.3681 1.3312 1.4033 1.2753 1.2871 1.2136 1.2263 1.2243 2.1668 1.2501 1.0527 1.0573 1.0526 1.0490 1.0545 1.0508 1.0952 1.0503 1.1396 2.2770 1.5558 1.0689 1.0366 1.0368 1.0361 1.0392 1.0804 1.0614 1.0826 1.0928 1.0979 1.1009 1.0990 1.0983 1.0986 1.0995 1.0992 1.0985 1.0991 1.0766 1.0452 1.1033 0.0033 0.0039 0.0060 0.0106 0.0143 0.0317 0.0598 0.0282 0.0302 0.0431 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