Gaussian 09 GINC-KIMIK2030 CBGUSER 000138168 EM64L-G09RevD.01 11-Jul-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 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25771.inp" -scrdir="/scratch/" chk=000138168.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138168 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4536 1.4602 1.4609 1.4601 1.4609 1.5147 1.0962 1.0946 1.5148 1.0957 1.0958 1.5146 1.0962 1.0946 1.5147 1.0957 1.0958 1.0955 1.0944 1.0961 1.0956 1.0948 1.0955 1.0955 1.0944 1.0959 1.0957 1.0948 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 2 2 2 3 3 3 3 3 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 3 4 4 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 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 30 109.3635 114.8451 111.8227 109.3637 114.843 111.8357 111.4897 113.3226 112.0181 106.1949 105.7517 107.594 111.4811 113.3685 109.7619 110.1642 105.3587 106.267 111.4969 113.3223 112.0238 106.1945 105.7498 107.5827 111.491 113.3616 109.7585 110.159 105.3642 106.2675 111.6465 112.5874 109.7016 108.8362 107.2617 106.5455 111.4268 112.2288 109.9304 108.3803 107.4714 107.1992 111.6392 112.5869 109.7067 108.8289 107.2659 106.5522 111.4227 112.2325 109.9252 108.3773 107.4738 107.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 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 2 2 2 2 3 3 3 3 3 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 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 5 6 5 6 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 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 60.0064 -66.6605 -66.6443 166.6887 171.6543 -68.5999 53.3657 -59.9956 59.7502 -178.2842 -54.6274 70.3731 -170.9757 179.9931 -55.0064 63.6448 171.6472 -68.6025 53.3524 -59.9953 59.755 -178.2901 -54.6151 70.381 -170.9739 179.9957 -55.0082 63.6369 -50.0655 72.7077 -168.8302 -173.9424 -51.1692 67.293 71.9181 -165.3087 -46.8466 -54.0867 67.6698 -173.1229 179.144 -59.0994 60.1078 64.9191 -173.3244 -54.1171 -50.0657 72.6921 -168.8343 -173.9465 -51.1886 67.285 71.9278 -165.3144 -46.8408 -54.0857 67.6665 -173.1191 179.1506 -59.0972 60.1172 64.9246 -173.3232 -54.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4939 LenP2D= 17030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.54D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00384 0.00571 0.00572 0.00615 0.00886 0.00896 0.00991 0.02359 0.02566 0.03261 0.04258 0.04276 0.04349 0.04726 0.05564 0.05575 0.05614 0.05620 0.05647 0.05696 0.05715 0.05735 0.05758 0.05779 0.05827 0.05849 0.09079 0.09386 0.09458 0.09592 0.12861 0.12875 0.12879 0.13002 0.15778 0.15818 0.15948 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16126 0.16236 0.18428 0.19699 0.20402 0.21928 0.21942 0.22396 0.23481 0.25315 0.30879 0.30884 0.31197 0.32588 0.33329 0.34065 0.34105 0.34122 0.34135 0.34152 0.34153 0.34161 0.34166 0.34176 0.34186 0.34187 0.34212 0.34245 0.34264 0.34272 0.34286 0.34308 0.34310 0.34883 0.35463 0.36853 0.36947 0.39214 0.41945 RFO step: Lambda=-1.72391650D-07. 1 2 3 0.00185283 0.00000189 0.00000000 0.00000144 0.00000010 0.00000010 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 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 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 2.76225 2.82897 2.80781 2.82897 2.80781 2.91208 2.11306 2.09112 2.90316 2.11562 2.09019 2.91208 2.11306 2.09112 2.90316 2.11562 2.09019 2.08622 2.08811 2.09066 2.08707 2.08431 2.09046 2.08622 2.08811 2.09066 2.08707 2.08431 2.09046 2.00750 1.93502 1.98790 2.00751 1.93502 1.98790 1.95809 1.95806 1.87230 1.91149 1.89529 1.86485 1.96075 1.94638 1.86634 1.91273 1.91466 1.85957 1.95808 1.95806 1.87230 1.91149 1.89529 1.86485 1.96075 1.94638 1.86634 1.91273 1.91467 1.85957 1.92323 1.95472 1.92654 1.88348 1.89725 1.87685 1.92857 1.91423 1.93109 1.88906 1.89766 1.90250 1.92322 1.95473 1.92655 1.88349 1.89724 1.87685 1.92857 1.91422 1.93109 1.88906 1.89767 1.90251 0.83388 -1.45297 -1.45296 2.54338 2.68635 -1.43637 0.60639 -1.33569 0.82478 2.86754 -1.13489 1.02036 3.04679 2.85131 -1.27662 0.74981 2.68632 -1.43639 0.60637 -1.33571 0.82476 2.86752 -1.13489 1.02036 3.04678 2.85130 -1.27663 0.74979 -0.97810 1.11869 -3.07383 3.11882 -1.06757 1.02309 1.08832 -3.09808 -1.00742 -1.07662 1.00452 3.10389 3.03262 -1.16942 0.92995 0.99672 3.07786 -1.10595 -0.97803 1.11876 -3.07376 3.11889 -1.06750 1.02316 1.08838 -3.09801 -1.00735 -1.07664 1.00450 3.10388 3.03261 -1.16944 0.92994 0.99670 3.07784 -1.10597 -0.00003 -0.00003 0.00004 -0.00003 0.00004 -0.00008 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00008 -0.00003 0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00026 -0.00009 -0.00007 -0.00009 -0.00007 0.00005 0.00003 0.00002 0.00004 0.00003 0.00001 0.00005 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00010 0.00004 0.00000 -0.00010 0.00005 0.00000 -0.00003 0.00006 0.00007 -0.00010 -0.00002 0.00002 0.00011 0.00014 -0.00006 -0.00002 -0.00014 -0.00005 -0.00003 0.00006 0.00007 -0.00010 -0.00002 0.00002 0.00011 0.00013 -0.00006 -0.00002 -0.00014 -0.00005 0.00011 -0.00003 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00012 -0.00005 -0.00001 0.00002 -0.00011 0.00011 -0.00003 -0.00007 -0.00001 -0.00002 0.00003 0.00002 0.00012 -0.00005 -0.00001 0.00002 -0.00011 0.00014 0.00018 0.00019 0.00023 0.00084 0.00074 0.00084 0.00081 0.00071 0.00081 0.00112 0.00129 0.00127 0.00122 0.00139 0.00137 0.00084 0.00073 0.00083 0.00081 0.00070 0.00081 0.00113 0.00129 0.00127 0.00122 0.00139 0.00137 -0.00077 -0.00073 -0.00076 -0.00075 -0.00071 -0.00074 -0.00071 -0.00067 -0.00070 0.00041 0.00049 0.00040 0.00016 0.00024 0.00015 0.00031 0.00039 0.00030 -0.00077 -0.00073 -0.00076 -0.00075 -0.00072 -0.00075 -0.00072 -0.00068 -0.00071 0.00041 0.00048 0.00040 0.00016 0.00024 0.00015 0.00031 0.00039 0.00030 -0.00019 -0.00005 0.00009 -0.00005 0.00009 -0.00023 -0.00006 0.00002 -0.00013 0.00008 0.00003 -0.00023 -0.00006 0.00002 -0.00013 0.00008 0.00003 -0.00002 -0.00008 -0.00010 0.00003 -0.00008 -0.00017 -0.00002 -0.00008 -0.00010 0.00003 -0.00008 -0.00017 0.00003 -0.00024 0.00022 0.00003 -0.00024 0.00022 -0.00012 -0.00004 -0.00001 0.00007 0.00008 0.00002 -0.00008 -0.00021 -0.00002 0.00008 0.00030 -0.00006 -0.00012 -0.00004 0.00000 0.00007 0.00008 0.00002 -0.00008 -0.00021 -0.00002 0.00008 0.00030 -0.00006 -0.00013 -0.00025 0.00014 0.00000 0.00012 0.00012 -0.00019 -0.00003 -0.00014 -0.00013 -0.00003 0.00053 -0.00012 -0.00025 0.00014 0.00000 0.00012 0.00012 -0.00019 -0.00003 -0.00014 -0.00013 -0.00003 0.00052 0.00039 0.00027 0.00027 0.00016 -0.00004 -0.00007 -0.00007 -0.00015 -0.00018 -0.00017 0.00074 0.00062 0.00043 0.00071 0.00059 0.00041 -0.00004 -0.00008 -0.00007 -0.00015 -0.00018 -0.00017 0.00073 0.00061 0.00042 0.00071 0.00059 0.00040 -0.00087 -0.00112 -0.00103 -0.00078 -0.00103 -0.00094 -0.00090 -0.00115 -0.00106 0.00037 0.00008 0.00063 0.00065 0.00036 0.00090 0.00050 0.00021 0.00075 -0.00090 -0.00114 -0.00106 -0.00081 -0.00105 -0.00097 -0.00092 -0.00117 -0.00108 0.00037 0.00008 0.00062 0.00065 0.00036 0.00090 0.00050 0.00021 0.00075 0.00007 -0.00014 0.00002 -0.00014 0.00001 -0.00017 -0.00003 0.00003 -0.00009 0.00011 0.00004 -0.00017 -0.00003 0.00003 -0.00009 0.00011 0.00004 -0.00002 -0.00007 -0.00007 0.00003 -0.00008 -0.00012 -0.00002 -0.00007 -0.00007 0.00003 -0.00008 -0.00012 -0.00007 -0.00019 0.00022 -0.00007 -0.00019 0.00022 -0.00015 0.00002 0.00006 -0.00003 0.00006 0.00005 0.00003 -0.00007 -0.00008 0.00006 0.00016 -0.00010 -0.00015 0.00002 0.00006 -0.00003 0.00006 0.00005 0.00003 -0.00007 -0.00008 0.00006 0.00016 -0.00010 -0.00002 -0.00028 0.00007 -0.00001 0.00010 0.00016 -0.00016 0.00009 -0.00019 -0.00014 -0.00001 0.00042 -0.00002 -0.00028 0.00007 -0.00001 0.00010 0.00016 -0.00016 0.00009 -0.00019 -0.00014 -0.00001 0.00042 0.00053 0.00046 0.00046 0.00039 0.00080 0.00066 0.00077 0.00067 0.00053 0.00064 0.00186 0.00190 0.00169 0.00194 0.00198 0.00177 0.00079 0.00066 0.00076 0.00066 0.00052 0.00063 0.00186 0.00190 0.00169 0.00193 0.00197 0.00176 -0.00164 -0.00185 -0.00179 -0.00153 -0.00174 -0.00168 -0.00161 -0.00182 -0.00176 0.00078 0.00057 0.00102 0.00081 0.00060 0.00106 0.00081 0.00060 0.00105 -0.00167 -0.00188 -0.00182 -0.00156 -0.00177 -0.00171 -0.00164 -0.00185 -0.00179 0.00078 0.00057 0.00102 0.00081 0.00060 0.00105 0.00081 0.00060 0.00105 2.76231 2.82883 2.80782 2.82883 2.80783 2.91190 2.11303 2.09116 2.90307 2.11573 2.09023 2.91190 2.11303 2.09116 2.90307 2.11573 2.09023 2.08620 2.08804 2.09059 2.08710 2.08423 2.09034 2.08620 2.08804 2.09059 2.08710 2.08423 2.09034 2.00744 1.93483 1.98812 2.00744 1.93483 1.98812 1.95794 1.95808 1.87236 1.91146 1.89535 1.86489 1.96078 1.94630 1.86626 1.91279 1.91483 1.85946 1.95793 1.95808 1.87236 1.91146 1.89535 1.86490 1.96078 1.94630 1.86626 1.91279 1.91483 1.85946 1.92321 1.95444 1.92661 1.88347 1.89734 1.87701 1.92841 1.91431 1.93090 1.88892 1.89765 1.90292 1.92320 1.95445 1.92661 1.88347 1.89734 1.87701 1.92841 1.91431 1.93089 1.88892 1.89766 1.90292 0.83441 -1.45251 -1.45250 2.54376 2.68715 -1.43570 0.60716 -1.33502 0.82531 2.86818 -1.13303 1.02227 3.04849 2.85325 -1.27464 0.75158 2.68711 -1.43574 0.60713 -1.33505 0.82528 2.86815 -1.13303 1.02226 3.04847 2.85324 -1.27466 0.75156 -0.97973 1.11685 -3.07562 3.11729 -1.06932 1.02140 1.08671 -3.09990 -1.00918 -1.07584 1.00509 3.10492 3.03343 -1.16882 0.93101 0.99753 3.07846 -1.10490 -0.97970 1.11688 -3.07558 3.11733 -1.06927 1.02145 1.08675 -3.09986 -1.00914 -1.07586 1.00507 3.10490 3.03342 -1.16884 0.93099 0.99751 3.07844 -1.10492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000022 0.007982 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896596e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4617 1.497 1.4858 1.497 1.4858 1.541 1.1182 1.1066 1.5363 1.1195 1.1061 1.541 1.1182 1.1066 1.5363 1.1195 1.1061 1.104 1.105 1.1063 1.1044 1.103 1.1062 1.104 1.105 1.1063 1.1044 1.103 1.1062 -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 = 0.0|-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 = 0.0|-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 = -0.0001 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 2 2 3 1 1 5 1 1 1 7 7 11 1 1 1 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 3 3 3 19 19 20 4 4 4 22 22 23 5 5 5 25 25 26 6 6 6 28 28 29 1 1 1 2 2 2 3 3 3 3 3 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 3 4 4 5 6 6 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 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 30 115.0215 110.8683 113.8985 115.0216 110.8684 113.8985 112.19 112.1888 107.2748 109.52 108.5921 106.8478 112.3427 111.5193 106.9334 109.5911 109.7021 106.5452 112.19 112.1887 107.2749 109.5202 108.592 106.8479 112.3428 111.5191 106.9332 109.5912 109.7023 106.5453 110.1929 111.9974 110.3829 107.9157 108.7042 107.5356 110.4988 109.6771 110.6432 108.2351 108.7281 109.0054 110.1924 111.9978 110.383 107.9158 108.7041 107.5357 110.4988 109.677 110.6431 108.2351 108.7282 109.0056 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 6 6 6 1 1 1 5 5 5 1 1 1 11 11 11 12 12 12 1 1 1 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 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 2 2 2 2 3 3 3 3 3 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 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 5 6 5 6 7 11 12 7 11 12 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 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 47.7778 -83.2488 -83.2487 145.7247 153.9165 -82.2978 34.7437 -76.5293 47.2564 164.2979 -65.0242 58.4624 174.5683 163.3682 -73.1452 42.9607 153.9148 -82.2994 34.7422 -76.5308 47.255 164.2966 -65.0246 58.4621 174.5678 163.3676 -73.1457 42.96 -56.0409 64.0964 -176.1177 178.6953 -61.1674 58.6185 62.3559 -177.5068 -57.7209 -61.686 57.5548 177.8399 173.7563 -67.003 53.2822 57.1078 176.3485 -63.3663 -56.037 64.1003 -176.1135 178.6993 -61.1634 58.6228 62.3597 -177.503 -57.7168 -61.6869 57.5538 177.839 173.7555 -67.0038 53.2814 57.1068 176.3475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453638 0.000000 1.460172 2.377536 0.000000 1.460865 2.455951 2.419119 0.000000 2.377486 1.460107 2.786315 2.952543 0.000000 2.455970 1.460922 2.952733 3.758245 2.419299 0.000000 2.459055 3.731924 1.514718 2.908261 4.230131 4.274553 0.000000 2.459528 2.910625 3.767071 1.514756 3.556555 4.174127 4.300001 0.000000 3.731875 2.459048 4.230124 4.274340 1.514649 2.908574 5.709923 4.501507 0.000000 2.910703 2.459688 3.556756 4.174246 3.767227 1.514719 4.501716 4.377920 4.300329 0.000000 2.145043 2.744574 1.096212 2.723442 2.545468 3.474705 2.102920 4.132802 3.983280 4.391575 0.000000 2.128101 2.604625 1.094648 3.383173 3.099500 2.591453 2.095915 4.583606 4.342546 3.150915 1.767870 0.000000 2.145812 2.853357 2.688960 1.095710 2.779462 4.247870 3.249894 2.153910 4.089680 4.955598 2.532034 3.717649 0.000000 2.101760 3.384455 2.701197 1.095795 3.961725 4.531828 2.569638 2.091534 5.340155 4.713169 3.114121 3.693410 1.753282 0.000000 2.744532 2.144970 2.545454 3.474450 1.096196 2.723681 3.983340 4.391343 2.102842 4.132987 2.036808 2.686723 3.193578 4.332524 0.000000 2.604530 2.128056 3.099336 2.591242 1.094573 3.383289 4.342340 3.150794 2.095777 4.583729 2.686523 3.715363 2.089779 3.605860 1.767669 0.000000 2.853332 2.145774 2.779610 4.247789 2.689120 1.095703 4.089923 4.955435 3.250180 2.153806 3.193838 2.089962 4.612482 4.930689 2.532304 3.717707 0.000000 3.384433 2.101757 3.961852 4.531799 2.701315 1.095781 5.340324 4.713046 2.569990 2.091566 4.332699 3.606040 4.930719 5.409409 3.114288 3.693503 1.753271 0.000000 2.669725 3.990432 2.172233 3.168250 4.803728 4.380106 1.095467 4.320753 6.230743 4.227726 3.037333 2.528112 3.802985 2.668231 4.711255 4.985050 4.319354 5.470498 0.000000 2.855101 4.201792 2.182998 2.735046 4.528986 5.017726 1.094391 4.141495 6.043554 5.320173 2.411737 3.028741 2.873347 2.161108 4.356919 4.370454 4.941026 6.039319 1.780977 0.000000 3.393204 4.503294 2.148274 3.949831 4.855779 4.841391 1.096050 5.375269 6.290075 5.112272 2.475939 2.333682 4.154043 3.630107 4.381230 5.047919 4.419690 5.893613 1.764639 1.755620 0.000000 2.695165 3.171586 4.069837 2.169638 4.165106 4.154799 4.486971 1.095594 5.051359 3.972531 4.673627 4.736996 3.074453 2.471041 4.991697 3.991824 5.014082 4.711277 4.240149 4.481064 5.571378 0.000000 2.810515 2.692278 4.152552 2.178981 3.135198 3.955617 4.983443 1.094846 3.764098 4.364997 4.387859 4.865301 2.516946 3.032440 4.127680 2.732337 4.821621 4.256539 5.106872 4.913686 6.010387 1.776366 0.000000 3.399980 3.951956 4.561760 2.150761 4.409066 5.258511 4.877592 1.095454 5.323592 5.453776 4.817471 5.477403 2.489357 2.376322 5.210722 3.795941 6.009447 5.779746 4.913699 4.489270 5.947605 1.766635 1.762949 0.000000 3.990298 2.669666 4.803679 4.379846 2.172118 3.168465 6.230654 4.227422 1.095515 4.321031 4.711162 4.985205 4.319087 5.470260 3.037250 2.527981 3.803185 2.668526 6.620896 6.523769 6.935780 4.696736 3.320013 5.017388 0.000000 4.201719 2.854988 4.529041 5.017505 2.182930 2.735250 6.043676 5.319895 1.094391 4.141705 4.356973 4.370711 4.940806 6.039164 2.411766 3.028613 2.873618 2.161314 6.523960 6.538024 6.504382 5.729421 4.637558 6.227041 1.780936 0.000000 4.503145 3.393090 4.855647 4.841077 2.148172 3.950012 6.289944 5.111995 1.095908 5.375450 4.381062 5.048010 4.419355 5.893330 2.475803 2.333541 4.154228 3.630320 6.935711 6.504113 6.809725 5.808776 4.345997 5.790898 1.764610 1.755583 0.000000 3.171618 2.695335 4.165294 4.154888 4.069983 2.169654 5.051487 3.972452 4.487309 1.095725 4.991909 3.991981 5.014227 4.711339 4.673814 4.737122 3.074454 2.471135 4.696945 5.729624 5.809015 3.404866 3.899487 5.007198 4.240414 4.481276 5.571574 0.000000 2.692439 2.810672 3.135483 3.955810 4.152688 2.178921 3.764429 4.365041 4.983680 1.094750 4.127974 2.732467 4.821843 4.256766 4.388032 4.865399 2.516820 3.032399 3.320467 4.637988 4.346360 3.899597 4.616341 5.382749 5.107040 4.913828 6.010486 1.776361 0.000000 3.952090 3.400109 4.409349 5.258673 4.561890 2.150702 5.323968 5.453813 4.877880 1.095505 5.211017 3.796152 6.009629 5.779953 4.817653 5.477501 2.489251 2.376262 5.017896 6.227458 5.791340 5.007349 5.382694 6.528561 4.913946 4.489436 5.947748 1.766810 1.762988 0.000000 1.3285642 0.9697976 0.8475145 -9.90185 -9.87342 -9.87340 -9.86435 -9.86433 -0.89798 -0.77037 -0.69030 -0.68487 -0.66068 -0.61707 -0.55668 -0.55543 -0.54254 -0.47969 -0.44323 -0.43599 -0.41279 -0.40603 -0.40588 -0.38210 -0.37439 -0.33946 -0.33536 -0.33068 -0.32464 -0.31033 -0.31023 -0.30218 -0.30153 -0.29932 -0.29368 -0.28096 -0.27792 -0.17558 -0.14620 0.07611 0.08804 0.08985 0.10803 0.11467 0.11884 0.12888 0.12982 0.13673 0.14854 0.15579 0.15621 0.16184 0.17101 0.17305 0.17871 0.18261 0.18948 0.19651 0.20410 0.20422 0.20728 0.21572 0.21681 0.21834 0.22559 0.23733 0.24110 0.24817 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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 1.15945 0.83076 0.83860 0.77167 0.83985 1.02826 1.12215 0.04274 0.14567 0.26277 1.15945 0.83076 0.83858 0.77164 0.83986 1.02817 1.12228 0.04276 0.14560 0.26286 1.17423 0.81422 0.73288 0.58550 0.89290 0.92035 0.85885 0.08462 0.14999 0.11108 1.17426 0.81422 0.73549 0.59607 0.91801 0.82626 0.91988 0.17105 0.07201 0.11439 1.17423 0.81422 0.73288 0.58544 0.89296 0.92034 0.85890 0.08464 0.14991 0.11112 1.17426 0.81422 0.73549 0.59605 0.91801 0.82623 0.91991 0.17105 0.07199 0.11441 1.17420 0.81430 0.72449 0.68248 0.87731 0.92297 0.92981 0.13223 0.23769 0.24449 1.17420 0.81431 0.72623 0.67560 0.92886 0.91250 0.88680 0.21576 0.20214 0.16454 1.17420 0.81430 0.72450 0.68244 0.87734 0.92299 0.92983 0.13222 0.23768 0.24446 1.17420 0.81431 0.72623 0.67560 0.92890 0.91245 0.88679 0.21574 0.20210 0.16457 0.52314 0.28446 0.52269 0.25534 0.52336 0.30224 0.52029 0.24675 0.52315 0.28444 0.52272 0.25527 0.52336 0.30224 0.52029 0.24676 0.51233 0.25729 0.51765 0.25989 0.51472 0.27275 0.51215 0.25993 0.51368 0.25012 0.51518 0.28700 0.51231 0.25734 0.51765 0.25990 0.51478 0.27266 0.51210 0.26003 0.51372 0.25005 0.51516 0.28704 -0.0002 0.0002 -1.5516 1.5516 -64.0517 -63.9994 -66.2478 -1.6502 -0.0006 -0.0005 0.7146 0.7669 -1.4815 -1.6502 -0.0006 -0.0005 -0.0018 -0.0011 2.2244 0.0015 -0.0016 1.5292 -0.0018 0.0016 -1.7155 -2.5083 -1163.4967 -754.6933 -537.3864 -17.3193 -0.0008 -4.4727 -0.0025 0.0002 0.0005 -309.2323 -282.2957 -214.9682 -0.0013 -0.0024 2.5252 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461717 0.000000 1.497027 2.495750 0.000000 1.485828 2.427268 2.500200 0.000000 2.495749 1.497025 2.941010 3.195501 0.000000 2.427271 1.485830 3.195506 3.659585 2.500201 0.000000 2.521575 3.802708 1.541004 3.188394 4.466641 4.267058 0.000000 2.510648 2.992749 3.844733 1.536289 4.007220 3.976496 4.393653 0.000000 3.802699 2.521573 4.466639 4.267034 1.541004 3.188409 5.976239 4.678727 0.000000 2.992757 2.510650 4.007232 3.976501 3.844731 1.536287 4.678765 3.806401 4.393654 0.000000 2.180777 2.982957 1.118182 2.713827 2.918842 3.952426 2.185531 4.217849 4.421050 4.933524 0.000000 2.109373 2.557998 1.106575 3.408613 2.853287 2.821789 2.164846 4.617351 4.329540 3.841587 1.786640 0.000000 2.163655 2.702757 2.897620 1.119538 2.930744 4.139526 3.823436 2.183335 3.873415 4.727294 2.683642 3.759572 0.000000 2.094861 3.359366 2.588980 1.106081 4.092741 4.464978 2.745891 2.174705 5.286814 4.679153 2.751497 3.652509 1.783830 0.000000 2.982966 2.180773 2.918861 3.952435 1.118182 2.713815 4.421073 4.933521 2.185532 4.217838 2.864818 2.470038 3.753218 4.692741 0.000000 2.557989 2.109371 2.853267 2.821785 1.106574 3.408611 4.329511 3.841585 2.164845 4.617351 2.470001 3.090527 2.232120 3.613876 1.786641 0.000000 2.702754 2.163654 2.930743 4.139521 2.897622 1.119538 3.873439 4.727286 3.823459 2.183335 3.753203 2.232116 4.641847 4.759720 2.683637 3.759563 0.000000 3.359366 2.094860 4.092739 4.464977 2.588973 1.106081 5.286833 4.679148 2.745908 2.174706 4.692720 3.613876 4.759723 5.373175 2.751466 3.652504 1.783830 0.000000 2.752806 3.943872 2.183560 3.580857 4.878259 4.070515 1.103979 4.489973 6.315832 4.177074 3.104504 2.517989 4.423555 3.227052 4.849453 4.948093 3.635763 5.144599 0.000000 2.842907 4.272312 2.207096 2.965531 4.958336 4.956051 1.104979 4.116051 6.424711 5.228985 2.557529 3.101979 3.595295 2.180548 5.096936 4.627519 4.749947 5.989324 1.786129 0.000000 3.474773 4.623657 2.187747 4.173387 5.061152 5.009293 1.106330 5.462234 6.599257 5.553428 2.517484 2.491635 4.655144 3.692352 4.801163 4.894973 4.426864 5.963349 1.796128 1.783705 0.000000 2.792803 3.429412 4.076783 2.183643 4.685412 4.070979 4.321792 1.104432 5.432312 3.522985 4.672423 4.799552 3.103985 2.501174 5.504419 4.667261 4.745985 4.884854 4.164927 4.047851 5.425601 0.000000 2.747565 2.646107 4.209167 2.172060 3.615329 3.539677 5.022332 1.102967 3.972047 3.402392 4.592722 4.784893 2.558816 3.085864 4.627996 3.650106 4.472152 4.029632 5.073459 4.935647 6.072706 1.788482 0.000000 3.465434 3.969146 4.666206 2.186827 4.782537 5.046206 5.123289 1.106224 5.335905 4.879610 4.862311 5.535237 2.485196 2.544747 5.758001 4.430326 5.807228 5.687289 5.316849 4.648298 6.154778 1.796679 1.798598 0.000000 3.943830 2.752768 4.878233 4.070463 2.183554 3.580826 6.315798 4.176997 1.103979 4.489920 4.849423 4.948092 3.635728 5.144552 3.104502 2.518006 4.423534 3.227031 6.632903 6.608310 7.060372 5.006314 3.354759 4.693851 0.000000 4.272340 2.842940 4.958360 4.956065 2.207101 2.965585 6.424748 5.228994 1.104980 4.116100 5.096927 4.627564 4.749954 5.989342 2.557511 3.101980 3.595350 2.180604 6.608385 6.989782 7.040703 5.830233 4.422387 5.988403 1.786130 0.000000 4.623639 3.474769 5.061150 5.009240 2.187748 4.173420 6.599252 5.553357 1.106330 5.462247 4.801129 4.895019 4.426799 5.963302 2.517516 2.491608 4.655196 3.692395 7.060402 7.040657 7.103354 6.385471 4.908239 6.106109 1.796127 1.783706 0.000000 3.429432 2.792811 4.685433 4.071000 4.076781 2.183641 5.432357 3.523003 4.321783 1.104432 5.504432 4.667271 4.746008 4.884875 4.672408 4.799561 3.103984 2.501168 5.006404 5.830229 6.385539 3.295284 2.893153 4.496901 4.164865 4.047887 5.425595 0.000000 2.646106 2.747557 3.615342 3.539668 4.209158 2.172056 3.972090 3.402374 5.022320 1.102967 4.628004 3.650109 4.472146 4.029625 4.592717 4.784883 2.558820 3.085863 3.354848 4.422379 4.908315 2.893120 3.320646 4.468138 5.073388 4.935686 6.072702 1.788482 0.000000 3.969146 3.465434 4.782539 5.046207 4.666204 2.186822 5.335936 4.879610 5.123301 1.106224 5.757994 4.430314 5.807233 5.687287 4.862294 5.535234 2.485189 2.544753 4.693912 5.988391 6.106183 4.496882 4.468160 5.941726 5.316808 4.648358 6.154811 1.796680 1.798600 0.000000 1.2816116 0.8656326 0.8588316 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= 138 138 138 139 139 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5050 NPrTT= 24580 LenC2= 4928 LenP2D= 16898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.32D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.382172781529 -425.485266004014 -0.103093222484 -425.681612942765 -0.196346938752 -425.681294234344 0.000318708421 -425.682281257143 -0.000987022800 -425.682305810266 -0.000024553122 -425.682308026099 -0.000002215833 -425.682181522932 0.000126503167 -425.682181778216 -0.000000255284 -425.682181776562 0.000000001654 -425.682181783596 -0.000000007034 -425.682181783899 -0.000000000303 -425.682181783918 -0.000000000019 -425.682181783932 -0.000000000014 -425.682181784 14 4.241252044081e+02 -2.224809241961e+03 7.569727121079e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73737467e-05 9.36020232e-05 -6.10437668e-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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001648964 -0.024686654 0.001119534 0.001636591 0.024656946 0.001186368 -0.022560668 -0.009027412 -0.005268929 0.001493816 0.002295691 0.019479592 0.022555749 0.008981110 -0.005309322 -0.001502605 -0.002257233 0.019410757 -0.012924404 -0.005181876 -0.003310888 0.004848105 0.010883592 0.005908044 0.012940516 0.005130540 -0.003186424 -0.004767191 -0.010820777 0.005997861 0.004932064 0.005992270 -0.010581811 0.009380056 -0.003094396 0.003170250 0.001835043 0.008372409 -0.012547221 -0.004697049 -0.007663043 -0.003381904 -0.004930985 -0.006005723 -0.010595230 -0.009405370 0.003138120 0.003186794 -0.001831434 -0.008372240 -0.012557431 0.004707144 0.007660786 -0.003374061 -0.000953173 -0.001351845 0.006207467 -0.004071213 0.004793420 0.000491699 -0.002331681 -0.004337890 -0.005305003 0.000550933 -0.004908646 0.002799718 0.006009082 -0.001059214 0.000480699 -0.004626974 0.006629865 0.000738228 0.000952797 0.001346243 0.006178938 0.004073908 -0.004792669 0.000481416 0.002353493 0.004393318 -0.005368171 -0.000555090 0.004851085 0.002739275 -0.006064797 0.001034947 0.000472404 0.004602298 -0.006600725 0.000737350 0.024686654 0.007985666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.701754829737 -425.702073014032 -0.000318184295 -425.702073053383 -0.000000039351 -425.702289929172 -0.000216875789 -425.702290038934 -0.000000109761 -425.702290141751 -0.000000102817 -425.702290183314 -0.000000041563 -425.702290183794 -0.000000000480 -425.702290183860 -0.000000000066 -425.702290183863 -0.000000000002 -425.702290184 10 4.233623571427e+02 -2.198220778155e+03 7.442258919239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194015. IVT= 79090 IEndB= 79090 NGot= 939524096 MDV= 890731622 LenX= 890731622 LenY= 890711581 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= 9870 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 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 -13.999301 -13.999282 -9.913762 -9.913747 -9.908129 -9.908125 -9.880263 -9.880256 -9.865936 -9.865934 -0.878462 -0.755418 -0.679393 -0.679171 -0.650345 -0.611467 -0.553067 -0.550838 -0.538594 -0.477113 -0.437638 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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 H 1S 2S 12 H 1S 2S 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 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 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 C 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 H 1S|2S|12 H 1S|2S|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 1.15951 0.83077 0.83821 0.77997 0.82538 1.05220 1.08391 0.06288 0.20611 0.25787 1.15951 0.83077 0.83821 0.77997 0.82539 1.05209 1.08401 0.06289 0.20599 0.25797 1.17435 0.81425 0.73339 0.60967 0.88238 0.91095 0.82969 0.08064 0.14922 0.11221 1.17437 0.81421 0.73729 0.60199 0.91245 0.81494 0.89158 0.15582 0.08929 0.10541 1.17435 0.81425 0.73339 0.60967 0.88239 0.91092 0.82971 0.08065 0.14920 0.11223 1.17437 0.81421 0.73729 0.60199 0.91245 0.81491 0.89161 0.15582 0.08925 0.10545 1.17426 0.81431 0.72528 0.68617 0.87241 0.91117 0.91994 0.14508 0.22155 0.21821 1.17425 0.81434 0.72697 0.67832 0.93245 0.91265 0.86178 0.23525 0.19929 0.13416 1.17426 0.81431 0.72528 0.68617 0.87241 0.91116 0.91994 0.14507 0.22155 0.21822 1.17425 0.81434 0.72698 0.67831 0.93245 0.91264 0.86179 0.23526 0.19928 0.13417 0.51382 0.30375 0.51639 0.27937 0.51389 0.31233 0.51720 0.28341 0.51382 0.30375 0.51639 0.27937 0.51389 0.31233 0.51720 0.28341 0.50901 0.26344 0.51220 0.27769 0.50931 0.28465 0.51015 0.27830 0.50750 0.25458 0.51016 0.29413 0.50901 0.26344 0.51220 0.27769 0.50931 0.28465 0.51015 0.27830 0.50750 0.25458 0.51016 0.29413 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 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.096808 -0.096808 -0.296741 -0.297342 -0.296741 -0.297343 -0.688364 -0.669464 -0.688364 -0.669462 0.182429 0.204240 0.173782 0.199393 0.182430 0.204239 0.173783 0.199394 0.227551 0.210113 0.206033 0.211543 0.237922 0.195710 0.227551 0.210113 0.206034 0.211543 0.237922 0.195710 0.00000 -3.09499756e-05 1.01260699e-04 -5.80122271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0003 -1.4745 1.4745 -64.1123 -64.7888 -65.7974 -1.1664 -0.0003 0.0002 0.7872 0.1107 -0.8979 -1.1664 -0.0003 0.0002 -0.0002 -0.0027 5.4205 0.0006 -0.0012 1.6925 -0.0008 -0.0007 1.6198 -1.9769 -1208.5334 -663.6923 -688.3894 -46.7140 0.0035 -38.5649 0.0024 0.0083 0.0051 -311.7517 -312.0462 -221.9026 0.0022 -0.0017 -4.6912 0 -425.7022902 3.296E-9 3.284E-5 0.5852359,0.0823062,-0.6675421,-0.8671765,-0.0002008,0.0001724 C01 [X(C8H20N2)] -0.0000309 0.0001013 -0.5801223 @ -0.000014423 -0.000045328 -0.000044656 0.000014428 0.000044622 -0.000044493 -0.000039778 -0.000016932 0.000013199 -0.000008126 0.000047210 0.000110148 0.000039944 0.000016795 0.000012712 0.000007960 -0.000046807 0.000110050 0.000007322 0.000011568 -0.000032579 0.000069978 0.000099202 -0.000012235 -0.000007382 -0.000011172 -0.000032366 -0.000070078 -0.000098850 -0.000012199 -0.000001086 -0.000020047 0.000017811 0.000007493 -0.000008963 0.000000282 0.000008832 -0.000000069 -0.000029788 -0.000013258 0.000000642 -0.000018319 0.000001209 0.000020147 0.000017858 -0.000007391 0.000008792 0.000000451 -0.000008854 0.000000035 -0.000029525 0.000013348 -0.000000661 -0.000018266 0.000010695 0.000010367 -0.000004813 0.000043488 0.000006481 0.000012068 0.000008371 0.000019667 0.000019642 0.000003031 -0.000013821 0.000002014 -0.000026404 -0.000029841 -0.000008312 -0.000021953 -0.000057585 -0.000024825 -0.000010552 -0.000010280 -0.000005100 -0.000043649 -0.000006614 0.000012274 -0.000008289 -0.000020063 0.000019542 -0.000003023 0.000014055 0.000002192 0.000026347 0.000029839 -0.000008143 0.000021800 0.000057613 -0.000024626 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000138168 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28131.inp" -scrdir="/scratch/" chk=000138168-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138168 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 14 14 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 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000189 0.000059 0.039327 0.012073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.333993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 604.9302746928 140 320 140 41 41 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 30 30 30 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.461717 0.000000 1.497026 2.495750 0.000000 1.485828 2.427268 2.500199 0.000000 2.495750 1.497025 2.941010 3.195501 0.000000 2.427270 1.485830 3.195505 3.659585 2.500201 0.000000 2.521575 3.802707 1.541004 3.188393 4.466641 4.267058 0.000000 2.510648 2.992749 3.844732 1.536289 4.007220 3.976495 4.393652 0.000000 3.802699 2.521573 4.466639 4.267034 1.541004 3.188409 5.976239 4.678726 0.000000 2.992757 2.510649 4.007231 3.976501 3.844731 1.536287 4.678764 3.806401 4.393654 0.000000 2.180776 2.982956 1.118182 2.713826 2.918843 3.952425 2.185530 4.217848 4.421049 4.933524 0.000000 2.109373 2.557998 1.106575 3.408613 2.853288 2.821789 2.164846 4.617351 4.329540 3.841587 1.786640 0.000000 2.163655 2.702758 2.897620 1.119539 2.930744 4.139526 3.823436 2.183335 3.873415 4.727295 2.683642 3.759573 0.000000 2.094861 3.359366 2.588980 1.106081 4.092741 4.464978 2.745890 2.174705 5.286814 4.679153 2.751497 3.652510 1.783830 0.000000 2.982966 2.180773 2.918860 3.952435 1.118183 2.713815 4.421072 4.933520 2.185533 4.217838 2.864817 2.470038 3.753218 4.692741 0.000000 2.557989 2.109371 2.853267 2.821785 1.106574 3.408611 4.329511 3.841584 2.164845 4.617351 2.470001 3.090528 2.232120 3.613876 1.786641 0.000000 2.702754 2.163654 2.930744 4.139521 2.897623 1.119538 3.873439 4.727286 3.823459 2.183335 3.753203 2.232116 4.641848 4.759721 2.683636 3.759563 0.000000 3.359366 2.094860 4.092739 4.464977 2.588973 1.106082 5.286833 4.679148 2.745908 2.174707 4.692720 3.613877 4.759724 5.373175 2.751465 3.652504 1.783830 0.000000 2.752805 3.943871 2.183559 3.580856 4.878259 4.070514 1.103978 4.489972 6.315831 4.177073 3.104503 2.517988 4.423555 3.227052 4.849452 4.948092 3.635763 5.144598 0.000000 2.842907 4.272311 2.207096 2.965530 4.958336 4.956051 1.104979 4.116050 6.424710 5.228985 2.557528 3.101979 3.595295 2.180548 5.096935 4.627519 4.749947 5.989324 1.786129 0.000000 3.474773 4.623656 2.187747 4.173387 5.061153 5.009293 1.106330 5.462233 6.599257 5.553428 2.517484 2.491634 4.655145 3.692353 4.801162 4.894974 4.426864 5.963348 1.796128 1.783705 0.000000 2.792803 3.429412 4.076782 2.183644 4.685413 4.070978 4.321791 1.104433 5.432313 3.522985 4.672422 4.799552 3.103986 2.501173 5.504419 4.667261 4.745985 4.884855 4.164927 4.047850 5.425601 0.000000 2.747565 2.646106 4.209166 2.172060 3.615328 3.539676 5.022331 1.102967 3.972046 3.402392 4.592721 4.784893 2.558816 3.085864 4.627995 3.650105 4.472152 4.029632 5.073458 4.935646 6.072706 1.788483 0.000000 3.465434 3.969146 4.666206 2.186827 4.782537 5.046206 5.123288 1.106224 5.335905 4.879610 4.862310 5.535238 2.485196 2.544747 5.758001 4.430325 5.807228 5.687289 5.316848 4.648298 6.154778 1.796679 1.798598 0.000000 3.943830 2.752768 4.878233 4.070463 2.183554 3.580826 6.315798 4.176997 1.103979 4.489920 4.849423 4.948093 3.635728 5.144552 3.104503 2.518006 4.423535 3.227032 6.632902 6.608310 7.060372 5.006314 3.354758 4.693850 0.000000 4.272341 2.842941 4.958360 4.956066 2.207101 2.965586 6.424748 5.228994 1.104979 4.116101 5.096927 4.627565 4.749954 5.989342 2.557511 3.101980 3.595351 2.180605 6.608385 6.989782 7.040704 5.830234 4.422387 5.988403 1.786130 0.000000 4.623640 3.474770 5.061150 5.009240 2.187748 4.173421 6.599252 5.553357 1.106330 5.462248 4.801129 4.895020 4.426799 5.963303 2.517517 2.491608 4.655197 3.692396 7.060402 7.040657 7.103354 6.385472 4.908239 6.106109 1.796127 1.783706 0.000000 3.429432 2.792810 4.685432 4.071001 4.076780 2.183641 5.432357 3.523003 4.321782 1.104433 5.504431 4.667271 4.746008 4.884875 4.672408 4.799561 3.103984 2.501169 5.006404 5.830229 6.385539 3.295284 2.893153 4.496900 4.164864 4.047887 5.425595 0.000000 2.646106 2.747556 3.615341 3.539668 4.209158 2.172056 3.972089 3.402373 5.022320 1.102967 4.628003 3.650108 4.472146 4.029625 4.592716 4.784882 2.558820 3.085863 3.354847 4.422379 4.908315 2.893120 3.320646 4.468138 5.073388 4.935686 6.072702 1.788482 0.000000 3.969147 3.465433 4.782538 5.046207 4.666204 2.186823 5.335936 4.879610 5.123301 1.106224 5.757993 4.430314 5.807233 5.687287 4.862294 5.535234 2.485189 2.544753 4.693912 5.988391 6.106182 4.496882 4.468160 5.941726 5.316808 4.648359 6.154812 1.796680 1.798600 0.000000 C8H20N2 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 0 124.099 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:30NNCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s2;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2816119 0.8656327 0.8588317 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= 5050 NPrTT= 24580 LenC2= 4928 LenP2D= 16898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.32D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -425.418422032217 -425.513605549244 -0.095183517026 -425.701995557635 -0.188390008391 -425.702189709015 -0.000194151380 -425.702359960130 -0.000170251114 -425.702370562215 -0.000010602085 -425.702371737132 -0.000001174917 -425.702266293667 0.000105443465 -425.702266469492 -0.000000175825 -425.702266453029 0.000000016464 -425.702266484131 -0.000000031102 -425.702266484385 -0.000000000255 -425.702266484415 -0.000000000029 -425.702266484 13 4.233624681265e+02 -2.198220993535e+03 7.442259842313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194255. IVT= 79330 IEndB= 79330 NGot= 939524096 MDV= 890731382 LenX= 890731382 LenY= 890711341 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= 9870 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50123573. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.36D-15 1.08D-09 XBig12= 9.26D+01 2.09D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.36D-15 1.08D-09 XBig12= 6.97D+00 5.74D-01. 90 vectors produced by pass 2 Test12= 4.36D-15 1.08D-09 XBig12= 1.45D-02 1.48D-02. 90 vectors produced by pass 3 Test12= 4.36D-15 1.08D-09 XBig12= 2.36D-06 1.82D-04. 30 vectors produced by pass 4 Test12= 4.36D-15 1.08D-09 XBig12= 5.06D-11 8.51D-07. 3 vectors produced by pass 5 Test12= 4.36D-15 1.08D-09 XBig12= 1.10D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 393 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.977 0.000 100.248 -0.217 0.000 100.053 165.371 0.000 152.998 2.615 0.000 157.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1161.300S 2017-07-11T17:05:16.000+02:00 -13.99928 -13.99927 -9.91377 -9.91375 -9.90813 -9.90812 -9.88026 -9.88026 -9.86594 -9.86594 -0.87845 -0.75542 -0.67939 -0.67917 -0.65035 -0.61147 -0.55307 -0.55083 -0.53859 -0.47711 -0.43764 -0.42220 -0.40687 -0.39296 -0.38789 -0.37985 -0.36260 -0.34017 -0.33845 -0.33203 -0.32440 -0.31487 -0.30750 -0.30435 -0.30236 -0.29623 -0.28861 -0.28425 -0.27714 -0.16421 -0.15585 0.07596 0.08857 0.09299 0.10189 0.10246 0.10552 0.11266 0.12318 0.13334 0.14146 0.14987 0.16031 0.16143 0.16947 0.17064 0.17660 0.17796 0.18157 0.18667 0.19379 0.19381 0.20181 0.20642 0.21001 0.21445 0.22017 0.22607 0.23443 0.24968 0.25792 0.26835 0.27644 0.30185 0.30531 0.31467 0.31620 0.32402 0.32901 0.35397 0.36099 0.36916 0.38650 0.38883 0.40385 0.42643 0.44833 0.45962 0.48118 0.48416 0.49203 0.51712 0.52002 0.59920 0.67965 0.68175 0.74385 0.77309 0.80325 0.84515 0.85378 0.87777 0.91687 0.93575 0.93822 0.96445 0.96931 0.98476 1.02268 1.03125 1.05969 1.06448 1.08807 1.09489 1.10235 1.10502 1.11901 1.12649 1.16289 1.17829 1.19376 1.19663 1.20742 1.25989 1.27069 1.36202 1.36379 1.40857 1.48731 1.52586 22.49098 22.54841 22.56496 22.59257 22.63746 22.65774 22.65872 22.67347 31.51473 31.55096 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 N N C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.096727 -0.096728 -0.296959 -0.297213 -0.296959 -0.297214 -0.688398 -0.669575 -0.688397 -0.669574 0.182494 0.204280 0.173752 0.199379 0.182495 0.204279 0.173753 0.199380 0.227584 0.210121 0.206038 0.211574 0.237911 0.195738 0.227584 0.210121 0.206039 0.211573 0.237911 0.195738 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.096727 -0.096728 0.089815 0.075919 0.089815 0.075919 -0.044654 -0.024353 -0.044654 -0.024352 0.00000 6.12658055e-06 -5.80053730e-01 -4.46766272e-05 1.12977237e+02 1.72024278e-05 1.00247889e+02 -2.16856125e-01 2.35424330e-05 1.00053450e+02 -2.8878 -0.0006 -0.0004 -0.0003 8.1017 21.3825 61.6326 69.7763 88.5069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.6189 69.5875 88.5065 93.2644 109.7382 144.7885 179.9972 197.9800 218.6818 230.9103 269.0512 276.4363 288.2655 299.7919 339.8002 419.5587 475.8431 486.8183 549.6908 647.3861 773.2540 791.4964 798.9577 803.6262 830.4577 930.5711 934.7398 949.4636 1022.9088 1048.4419 1062.2244 1068.6550 1083.5290 1089.4896 1102.9228 1115.3022 1155.9393 1176.3934 1182.7196 1200.5809 1276.8444 1284.1283 1285.8171 1293.0173 1348.6841 1348.9305 1362.0516 1367.8507 1373.7640 1380.3991 1386.5493 1386.6172 1454.1274 1455.4823 1458.2266 1462.0167 1465.3098 1470.1757 1474.7494 1477.6273 1485.0683 1487.5801 1488.4735 1497.8991 2856.0859 2856.7910 2869.6165 2879.3116 2982.4111 2982.8767 2984.8201 2986.0291 3019.7409 3021.9846 3028.8473 3028.8665 3074.7449 3074.9289 3079.5556 3081.9657 3090.7756 3091.0503 3100.1746 3101.1010 2.8251 2.4230 1.7214 1.8558 2.2641 2.4967 1.2122 1.2916 1.1841 1.2477 1.6479 2.5051 2.1804 1.7989 3.0869 2.9248 2.7852 2.7047 3.7686 3.2040 1.6544 1.1603 1.1645 1.1304 1.5340 1.8965 1.8535 2.1051 2.4636 2.7484 2.0363 2.2045 1.9630 2.0123 1.9020 1.9939 1.9050 2.1287 2.5998 2.4223 1.1128 1.2929 1.1578 1.1806 1.2995 1.2951 1.4271 1.2695 1.2407 1.3176 1.2147 1.2224 1.0439 1.0603 1.0523 1.0658 1.0499 1.0588 1.0601 1.0618 1.0519 1.0606 1.0663 1.0602 1.0714 1.0718 1.0693 1.0705 1.0358 1.0357 1.0356 1.0358 1.0877 1.0890 1.0860 1.0858 1.0983 1.0981 1.0997 1.0991 1.1004 1.1004 1.0996 1.0999 0.0063 0.0069 0.0079 0.0095 0.0161 0.0308 0.0231 0.0298 0.0334 0.0392 0.0703 0.1128 0.1068 0.0953 0.2100 0.3033 0.3716 0.3777 0.6709 0.7912 0.5828 0.4283 0.4380 0.4301 0.6233 0.9676 0.9542 1.1181 1.5188 1.7800 1.3537 1.4833 1.3579 1.4073 1.3632 1.4613 1.4997 1.7357 2.1427 2.0572 1.0690 1.2561 1.1279 1.1629 1.3926 1.3884 1.5599 1.3995 1.3796 1.4793 1.3759 1.3847 1.3005 1.3234 1.3184 1.3423 1.3282 1.3483 1.3584 1.3659 1.3669 1.3828 1.3919 1.4015 5.1493 5.1536 5.1878 5.2291 5.4281 5.4296 5.4359 5.4412 5.8439 5.8596 5.8700 5.8690 6.1178 6.1175 6.1445 6.1510 6.1937 6.1947 6.2267 6.2320 0.0069 0.0375 0.0019 0.3445 0.2110 0.8977 0.6301 0.2317 0.7702 0.2201 0.0238 4.2930 0.5997 3.0830 0.4130 11.2461 1.2864 1.6844 16.6775 4.3043 14.6084 0.0632 0.9158 6.5225 3.3146 1.0297 2.0854 0.8482 15.8688 11.6549 23.5446 4.4712 0.5950 0.1536 29.7161 0.9962 5.0373 0.0545 36.9417 2.0700 9.5626 5.1727 3.1624 12.3831 2.3532 3.2677 10.3076 10.1169 6.7456 32.5846 0.5158 36.3495 1.3622 12.4416 8.5673 0.3873 15.1152 0.0139 0.0167 6.8060 1.4710 18.5652 22.5751 2.7309 105.2893 13.4200 56.7554 199.7258 70.3527 4.6778 21.9249 54.2834 1.9037 20.9877 64.6278 3.8948 34.0524 56.1183 82.9305 5.9120 22.8847 68.8656 1.7834 62.5872 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.01 0.00 0.02 -0.01 0.01 0.04 -0.03 -0.01 -0.04 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