Gaussian 09 GINC-KIMIK2025 CBGUSER 000027557 EM64L-G09RevD.01 30-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 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8944.inp" -scrdir="/scratch/" chk=000027557.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 000027557 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 4 10 23 8 9 24 4 5 7 6 8 15 16 9 17 18 10 11 19 20 21 22 12 13 25 14 26 14 27 28 1.3696 1.3749 1.0107 1.4682 1.4678 1.0211 1.3824 1.4924 1.4312 1.4882 1.532 1.0966 1.0976 1.531 1.0971 1.0973 1.3963 1.4112 1.0973 1.0971 1.0971 1.0973 1.3997 1.3996 1.0863 1.3972 1.085 1.3925 1.0868 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 8 8 9 4 4 5 1 1 3 3 3 3 8 8 15 4 4 4 9 9 17 3 3 10 2 2 2 5 5 19 2 2 2 6 6 21 1 1 7 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 9 24 24 5 7 7 3 6 6 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 5 19 20 19 20 20 6 21 22 21 22 22 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 110.3308 125.0192 124.65 113.668 107.6741 107.6783 124.9389 107.1277 127.9327 108.0972 122.4284 129.4744 113.4675 109.4686 109.2407 108.0218 110.1472 106.2349 112.3547 109.4248 109.7544 110.2341 108.3982 106.4994 107.2619 134.3683 118.3698 114.0425 110.9392 106.7068 111.3708 107.0756 106.2074 113.9699 106.8033 110.8951 107.0963 111.3985 106.1894 107.1822 129.9904 122.8274 119.4638 120.8501 119.6861 117.6503 121.4196 120.93 120.7474 119.5269 119.7257 120.9411 119.4517 119.6072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 10 10 23 23 4 4 23 23 9 9 9 24 24 24 8 8 8 24 24 24 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 1 3 3 3 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 7 7 7 7 25 25 10 10 26 26 11 11 27 27 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 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 6 3 6 7 12 7 12 5 19 20 5 19 20 6 21 22 6 21 22 1 6 1 6 8 15 16 8 15 16 10 11 10 11 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 28 0.0475 179.9641 -179.9823 -0.0657 -0.114 179.946 179.9157 -0.0243 78.0582 -48.6644 -163.9336 -162.7557 70.5218 -44.7475 -78.0671 163.877 48.5974 162.7492 44.6932 -70.5864 179.7623 -0.1465 0.0368 -179.872 50.2461 170.9898 -73.0684 -130.0865 -9.3428 106.599 -0.1055 179.878 -179.8202 0.1633 130.5609 -106.6496 9.8774 -49.5418 73.2478 -170.2252 -73.0113 53.4864 169.1919 165.4326 -68.0696 47.6359 49.8048 176.3025 -67.992 71.5268 -170.5854 -54.8748 -50.8058 67.0821 -177.2073 -167.0115 -49.1236 66.587 0.1331 -179.9216 -179.8535 0.0918 179.9108 -0.0435 -0.1071 179.9386 179.9193 -0.0711 -0.0125 179.9971 0.0467 -179.9578 -179.9985 -0.0029 -0.0518 179.9923 179.9387 -0.0173 0.0348 179.9907 -179.9608 -0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5957 LenP2D= 20653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.94D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00508 0.00736 0.01176 0.01460 0.01828 0.01900 0.01936 0.02010 0.02052 0.02058 0.02095 0.02108 0.02136 0.02144 0.02160 0.02741 0.03364 0.04242 0.04689 0.04712 0.05406 0.05571 0.06103 0.06378 0.07966 0.08217 0.09389 0.09546 0.09562 0.09866 0.10788 0.12471 0.13496 0.15413 0.15816 0.15998 0.16000 0.16002 0.16008 0.16094 0.22003 0.22473 0.22611 0.24145 0.24164 0.24634 0.25273 0.28234 0.28729 0.31459 0.32495 0.33912 0.33974 0.33982 0.33989 0.34010 0.34042 0.34076 0.34743 0.35170 0.35192 0.35277 0.35358 0.35463 0.36063 0.38387 0.39139 0.41248 0.43420 0.43810 0.45135 0.45773 0.45868 0.46147 0.47064 0.48770 0.50443 RFO step: Lambda=-1.03054989D-07. 1 2 0.00083198 0.00000046 0.00000064 0.00000055 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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.66519 2.64244 1.92345 2.80062 2.79182 1.93808 2.64532 2.85724 2.74592 2.84805 2.92546 2.09350 2.09575 2.92955 2.09470 2.09631 2.72458 2.68484 2.11311 2.09180 2.09146 2.11335 2.66741 2.66290 2.07167 2.66604 2.07147 2.69585 2.07109 2.07091 1.91687 2.17373 2.19245 2.03728 1.94984 1.94854 2.20660 1.86685 2.20949 1.89939 2.11228 2.27127 2.00123 1.90035 1.93130 1.88542 1.87556 1.86475 1.98367 1.92410 1.91322 1.87500 1.89218 1.87198 1.87844 2.33400 2.07075 1.97588 1.95011 1.87279 1.89348 1.89074 1.87747 1.96817 1.87916 1.95700 1.88580 1.89186 1.87854 1.86324 2.28105 2.13890 2.07916 2.10587 2.09815 2.05063 2.12379 2.10877 2.11451 2.08916 2.07951 2.11243 2.08609 2.08466 0.00107 3.12135 3.12577 -0.03715 -0.00126 3.13943 -3.12574 0.01496 1.38120 -0.76284 -2.81679 -2.63008 1.50907 -0.54488 -1.38376 2.82075 0.75761 2.62691 0.54824 -1.51491 3.11846 0.00076 -0.00042 -3.11812 0.80711 2.92117 -1.31752 -2.36154 -0.24748 1.79702 -0.00035 3.14133 -3.11918 0.02250 2.36209 -1.81503 0.24179 -0.80590 1.30017 -2.92619 -1.18822 0.98688 3.02011 2.97274 -1.13534 0.89788 0.96654 -3.14155 -1.10832 1.17877 -3.02961 -0.99863 -0.95469 1.12012 -3.13209 -2.97244 -0.89763 1.13335 0.00098 -3.13981 -3.14068 0.00172 3.13989 -0.00386 -0.00161 3.13782 -3.14154 0.00158 -0.00096 -3.14103 0.00085 3.14140 -3.13859 0.00195 0.00014 -3.14059 3.14022 -0.00051 -0.00010 3.14064 -3.14064 0.00009 0.00006 -0.00003 0.00000 0.00008 0.00007 0.00003 -0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00001 0.00028 0.00025 0.00014 -0.00010 -0.00009 -0.00003 -0.00008 -0.00002 0.00002 0.00004 -0.00006 0.00005 0.00002 0.00005 -0.00003 0.00003 -0.00004 -0.00004 0.00004 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00027 -0.00055 -0.00052 -0.00004 0.00008 -0.00005 -0.00002 -0.00001 0.00002 0.00018 -0.00004 0.00000 -0.00007 -0.00007 -0.00002 0.00016 -0.00005 0.00003 -0.00004 -0.00007 -0.00004 -0.00003 0.00005 -0.00002 -0.00011 0.00003 -0.00023 0.00011 -0.00002 0.00024 -0.00013 -0.00020 0.00006 -0.00001 0.00006 0.00023 -0.00003 0.00004 -0.00001 0.00003 -0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00011 -0.00009 -0.00002 0.00007 -0.00006 0.00028 -0.00009 -0.00011 -0.00047 -0.00034 -0.00023 0.00005 0.00017 0.00019 0.00011 -0.00005 -0.00139 -0.00147 -0.00164 -0.00022 0.00000 -0.00019 0.00138 0.00160 0.00141 -0.00042 -0.00001 -0.00010 0.00031 -0.00017 -0.00016 -0.00020 -0.00055 -0.00054 -0.00059 -0.00011 0.00008 0.00022 0.00040 0.00062 0.00065 0.00058 0.00017 0.00019 0.00012 -0.00002 0.00002 0.00035 -0.00004 0.00000 0.00033 0.00005 0.00010 0.00042 0.00005 -0.00028 0.00002 0.00004 -0.00029 0.00001 0.00015 -0.00019 0.00011 0.00027 0.00017 0.00012 0.00002 -0.00021 -0.00014 -0.00001 0.00007 -0.00016 -0.00006 -0.00003 0.00006 0.00001 0.00001 -0.00006 -0.00006 0.00003 0.00006 -0.00006 -0.00003 -0.00002 -0.00005 -0.00002 -0.00005 0.00011 -0.00009 0.00000 0.00014 0.00010 0.00004 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00010 -0.00002 -0.00001 0.00000 -0.00002 -0.00008 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00012 0.00009 -0.00015 -0.00006 -0.00002 0.00026 0.00000 -0.00025 -0.00003 -0.00024 0.00026 -0.00002 -0.00003 0.00008 -0.00005 0.00000 0.00003 -0.00005 0.00005 0.00001 -0.00019 0.00012 0.00006 0.00001 -0.00004 0.00003 -0.00004 -0.00010 0.00003 0.00006 -0.00001 0.00007 -0.00017 0.00007 -0.00008 0.00004 0.00009 0.00007 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00002 0.00011 -0.00034 -0.00041 -0.00086 0.00037 -0.00004 0.00090 0.00049 0.00064 0.00067 0.00062 0.00041 0.00044 0.00039 -0.00064 -0.00063 -0.00072 -0.00039 -0.00038 -0.00047 -0.00036 0.00016 -0.00054 -0.00002 -0.00082 -0.00091 -0.00085 -0.00059 -0.00069 -0.00063 0.00077 0.00037 0.00057 0.00018 0.00109 0.00085 0.00095 0.00052 0.00028 0.00039 0.00048 0.00036 0.00047 0.00056 0.00045 0.00056 0.00056 0.00044 0.00055 -0.00031 -0.00031 -0.00015 -0.00021 -0.00020 -0.00005 -0.00024 -0.00024 -0.00008 -0.00070 -0.00033 -0.00037 0.00000 0.00056 0.00015 0.00013 -0.00028 0.00038 0.00029 -0.00008 -0.00017 -0.00018 -0.00020 0.00023 0.00021 0.00003 0.00002 0.00012 0.00011 0.00010 0.00011 0.00012 0.00013 0.00016 -0.00001 0.00000 0.00041 0.00035 0.00018 -0.00012 -0.00010 -0.00001 -0.00012 0.00001 0.00002 0.00003 0.00004 0.00002 0.00001 0.00005 -0.00006 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00012 -0.00042 -0.00062 -0.00055 0.00022 0.00008 -0.00030 -0.00005 -0.00025 0.00028 0.00016 -0.00007 0.00008 -0.00011 -0.00008 0.00001 0.00012 0.00000 0.00004 -0.00022 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00016 -0.00007 -0.00020 0.00017 -0.00003 0.00031 -0.00030 -0.00014 -0.00002 0.00003 0.00015 0.00030 -0.00003 0.00007 -0.00004 0.00003 -0.00007 0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00015 -0.00012 0.00000 0.00007 -0.00008 0.00039 -0.00043 -0.00051 -0.00133 0.00003 -0.00026 0.00095 0.00066 0.00084 0.00078 0.00057 -0.00098 -0.00103 -0.00124 -0.00086 -0.00063 -0.00090 0.00098 0.00121 0.00094 -0.00078 0.00014 -0.00064 0.00029 -0.00098 -0.00107 -0.00106 -0.00114 -0.00123 -0.00122 0.00066 0.00045 0.00079 0.00058 0.00170 0.00149 0.00153 0.00068 0.00047 0.00051 0.00045 0.00038 0.00082 0.00052 0.00045 0.00089 0.00061 0.00054 0.00098 -0.00026 -0.00059 -0.00013 -0.00017 -0.00050 -0.00004 -0.00009 -0.00042 0.00003 -0.00042 -0.00016 -0.00025 0.00002 0.00035 0.00001 0.00012 -0.00022 0.00023 0.00023 -0.00011 -0.00011 -0.00017 -0.00019 0.00017 0.00015 0.00006 0.00008 0.00006 0.00008 0.00007 0.00006 0.00009 0.00008 2.66535 2.64243 1.92344 2.80104 2.79217 1.93826 2.64520 2.85714 2.74590 2.84794 2.92547 2.09351 2.09578 2.92958 2.09472 2.09632 2.72463 2.68478 2.11306 2.09174 2.09141 2.11330 2.66736 2.66286 2.07167 2.66603 2.07147 2.69585 2.07109 2.07091 1.91688 2.17359 2.19257 2.03686 1.94922 1.94800 2.20682 1.86692 2.20919 1.89934 2.11203 2.27155 2.00139 1.90028 1.93138 1.88530 1.87548 1.86475 1.98379 1.92409 1.91326 1.87477 1.89223 1.87199 1.87842 2.33401 2.07075 1.97573 1.95004 1.87258 1.89365 1.89071 1.87778 1.96787 1.87903 1.95697 1.88583 1.89202 1.87884 1.86321 2.28112 2.13885 2.07919 2.10580 2.09819 2.05066 2.12381 2.10872 2.11448 2.08931 2.07939 2.11243 2.08616 2.08459 0.00146 3.12092 3.12525 -0.03848 -0.00123 3.13917 -3.12479 0.01562 1.38204 -0.76206 -2.81622 -2.63106 1.50803 -0.54613 -1.38462 2.82012 0.75670 2.62789 0.54945 -1.51396 3.11768 0.00091 -0.00107 -3.11783 0.80613 2.92009 -1.31858 -2.36268 -0.24872 1.79580 0.00031 -3.14141 -3.11839 0.02307 2.36379 -1.81354 0.24332 -0.80522 1.30064 -2.92569 -1.18776 0.98727 3.02093 2.97326 -1.13490 0.89877 0.96715 -3.14101 -1.10734 1.17851 -3.03019 -0.99876 -0.95485 1.11962 -3.13213 -2.97253 -0.89805 1.13338 0.00056 -3.13997 -3.14093 0.00173 3.14024 -0.00385 -0.00149 3.13760 -3.14131 0.00181 -0.00107 -3.14114 0.00069 3.14121 -3.13842 0.00210 0.00020 -3.14052 3.14028 -0.00043 -0.00002 3.14069 -3.14055 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.003102 0.000832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 4 10 23 8 9 24 4 5 7 6 8 15 16 9 17 18 10 11 19 20 21 22 12 13 25 14 26 14 27 28 1.4104 1.3983 1.0178 1.482 1.4774 1.0256 1.3998 1.512 1.4531 1.5071 1.5481 1.1078 1.109 1.5502 1.1085 1.1093 1.4418 1.4208 1.1182 1.1069 1.1068 1.1183 1.4115 1.4091 1.0963 1.4108 1.0962 1.4266 1.096 1.0959 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 8 8 9 4 4 5 1 1 3 3 3 3 8 8 15 4 4 4 9 9 17 3 3 10 2 2 2 5 5 19 2 2 2 6 6 21 1 1 7 7 7 13 10 10 14 11 11 14 12 12 13 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 23 23 9 24 24 5 7 7 3 6 6 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 5 19 20 19 20 20 6 21 22 21 22 22 7 12 12 13 25 25 14 26 26 14 27 27 13 28 28 109.8283 124.5458 125.6181 116.7277 111.7174 111.6434 126.4288 106.9624 126.5946 108.8271 121.025 130.1341 114.6622 108.882 110.6553 108.0266 107.4615 106.8421 113.6557 110.2427 109.6194 107.4294 108.4137 107.2563 107.6264 133.7286 118.645 113.2097 111.733 107.3028 108.4882 108.3315 107.5713 112.7676 107.668 112.1278 108.0486 108.3957 107.6322 106.7557 130.6945 122.5498 119.1271 120.6577 120.2151 117.4923 121.684 120.8237 121.1524 119.7002 119.1473 121.0334 119.5241 119.4424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 23 23 4 4 23 23 9 9 9 24 24 24 8 8 8 24 24 24 5 5 7 7 4 4 4 7 7 7 4 4 5 5 1 1 1 3 3 3 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 7 7 7 7 25 25 10 10 26 26 11 11 27 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 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 6 3 6 7 12 7 12 5 19 20 5 19 20 6 21 22 6 21 22 1 6 1 6 8 15 16 8 15 16 10 11 10 11 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 2 21 22 2 21 22 2 21 22 1 12 1 12 13 25 13 25 14 26 14 26 14 27 14 27 13 28 13 28 12 28 12 0.0615 178.8399 179.0933 -2.1283 -0.0725 179.8764 -179.0915 0.8574 79.1371 -43.7074 -161.3902 -150.6923 86.4632 -31.2195 -79.2837 161.6173 43.4078 150.5108 31.4117 -86.7977 178.6746 0.0438 -0.0242 -178.655 46.2441 167.3705 -75.4883 -135.3061 -14.1798 102.9614 -0.0199 -180.0151 -178.7159 1.2889 135.3375 -103.9936 13.8538 -46.1748 74.494 -167.6586 -68.0798 56.5443 173.0396 170.3255 -65.0504 51.4449 55.3786 -179.9973 -63.502 67.5385 -173.5837 -57.2173 -54.6995 64.1783 -179.4553 -170.308 -51.4302 64.9361 0.0563 -179.8976 -179.9476 0.0984 179.9025 -0.2213 -0.0923 179.7839 -179.997 0.0905 -0.0551 -179.9676 0.0488 179.9887 -179.828 0.1119 0.0079 -179.9428 179.9212 -0.0294 -0.0054 179.9452 -179.9457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459374 0.000000 2.227827 3.165712 0.000000 1.369601 3.126921 1.382434 0.000000 3.669654 2.516956 1.492419 2.549825 0.000000 2.505341 2.514824 2.596519 1.488244 3.184150 0.000000 2.230332 4.564931 1.431181 2.263794 2.627099 3.727669 0.000000 4.345999 1.468157 2.528870 3.098174 1.531960 3.188290 3.766422 0.000000 3.652150 1.467782 3.143532 2.508421 3.190104 1.531033 4.425329 2.457642 0.000000 1.374896 5.181845 2.276855 2.252698 3.733225 3.671111 1.396341 4.683188 4.644923 0.000000 3.556003 5.607576 2.619980 3.661938 3.339667 5.102821 1.411186 4.553212 5.676182 2.411187 0.000000 2.514531 6.568318 3.622370 3.621831 5.023219 4.980655 2.455168 6.008884 5.981089 1.399667 2.826417 0.000000 4.119851 6.898728 3.825868 4.618754 4.717569 6.105555 2.427582 5.892615 6.805385 2.763099 1.399560 2.427334 0.000000 3.720682 7.302535 4.207694 4.601121 5.401310 6.053577 2.805786 6.501882 6.930767 2.392989 2.427047 1.397214 1.392495 0.000000 4.336194 3.418979 2.126213 3.418812 1.096606 4.237910 2.744995 2.142180 4.186468 4.066007 2.965496 5.191499 4.357317 5.283701 0.000000 4.100806 2.714237 2.124091 2.945292 1.097634 3.341137 3.238971 2.170265 3.521681 4.262769 3.929329 5.547496 5.277394 5.948710 1.755101 0.000000 3.128544 2.719819 3.006070 2.122396 3.358141 1.097118 4.180254 3.532523 2.170165 4.218613 5.497622 5.517583 6.540658 6.546939 4.437629 3.145558 0.000000 2.603301 3.423957 3.445855 2.126707 4.230903 1.097312 4.347742 4.182339 2.146776 3.944783 5.757116 5.095096 6.594356 6.318199 5.253256 4.418999 1.758288 0.000000 4.338081 2.123905 2.763136 3.279626 2.185417 3.511286 3.767120 1.097283 2.652880 4.597555 4.496802 5.832758 5.737800 6.300699 2.548225 3.089189 4.129076 4.348838 0.000000 5.396844 2.070071 3.433542 4.147417 2.130154 4.189613 4.578418 1.097100 3.355031 5.633285 5.145313 6.924573 6.517670 7.282599 2.350385 2.516810 4.385402 5.200071 1.754900 0.000000 4.459051 2.070968 4.194424 3.419941 4.192315 2.129586 5.472062 3.355837 1.097054 5.579714 6.752185 6.883643 7.859099 7.912969 5.202330 4.375751 2.510929 2.365185 3.576339 4.091467 0.000000 3.667891 2.123071 3.315647 2.749053 3.511227 2.184983 4.403700 2.651609 1.097335 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0.27655 0.52200 0.26701 0.52167 0.26452 0.51982 0.27485 0.49885 0.20605 0.51550 0.22675 0.52147 0.24925 0.52095 0.24920 0.52078 0.25579 0.52068 0.25530 -1.8327 -1.9133 1.1729 2.8975 -78.0931 -69.7478 -87.3307 -0.2935 -4.2844 0.2722 0.2975 8.6427 -8.9402 -0.2935 -4.2844 0.2722 13.0112 -20.2349 -5.5462 7.9452 -2.5541 26.0823 -4.2677 -1.7756 -0.8655 -5.3338 -2738.9879 -741.5761 -172.1519 -2.8628 -68.4997 -8.8920 -3.9467 6.8390 1.8507 -582.8140 -560.5547 -180.9741 13.6201 3.6226 -1.8195 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508222 0.000000 2.285374 3.159176 0.000000 1.410360 3.123998 1.399843 0.000000 3.753276 2.530085 1.511985 2.599878 0.000000 2.540010 2.521612 2.636431 1.507125 3.269788 0.000000 2.279576 4.592560 1.453078 2.293002 2.648971 3.778200 0.000000 4.466308 1.482025 2.576054 3.160935 1.548087 3.258907 3.849634 0.000000 3.751730 1.477365 3.201061 2.559223 3.264431 1.550249 4.519192 2.519615 0.000000 1.398317 5.244101 2.336442 2.298328 3.806167 3.725427 1.441785 4.814009 4.765898 0.000000 3.614839 5.637353 2.642742 3.698915 3.341879 5.161167 1.420756 4.627949 5.774639 2.461959 0.000000 2.553747 6.647276 3.688509 3.683619 5.096497 5.051057 2.502220 6.152918 6.124151 1.411535 2.882885 0.000000 4.173858 6.943560 3.857679 4.662842 4.731427 6.168826 2.439924 5.986054 6.921620 2.798031 1.409145 2.469961 0.000000 3.767204 7.373664 4.262400 4.658159 5.452031 6.124912 2.838762 6.631991 7.070052 2.412756 2.469963 1.410809 1.426584 0.000000 4.405052 3.452462 2.144185 3.459903 1.107830 4.318691 2.752881 2.164559 4.257724 4.122332 2.949602 5.243186 4.349012 5.312398 0.000000 4.216143 2.722673 2.167721 3.039229 1.109022 3.482949 3.263558 2.157972 3.618663 4.348208 3.913291 5.626322 5.271661 5.990779 1.780214 0.000000 3.162573 2.707631 3.071239 2.157816 3.476761 1.108468 4.246575 3.604342 2.159027 4.276771 5.572962 5.585635 6.614139 6.620757 4.569421 3.327461 0.000000 2.625682 3.450059 3.487292 2.150525 4.317646 1.109320 4.396357 4.256811 2.172625 3.988360 5.814575 5.158008 6.656402 6.384359 5.326861 4.574707 1.785730 0.000000 4.458549 2.161957 2.797333 3.331772 2.178267 3.567293 3.851196 1.118208 2.719335 4.733994 4.577103 5.989451 5.843527 6.445602 2.516787 3.079765 4.191765 4.401253 0.000000 5.527801 2.097033 3.499274 4.220195 2.167902 4.264258 4.681492 1.106934 3.410325 5.780591 5.244540 7.085830 6.634277 7.433981 2.418146 2.489949 4.458894 5.279468 1.795285 0.000000 4.569112 2.097620 4.260457 3.484187 4.272685 2.165948 5.574377 3.415106 1.106754 5.710155 6.858283 7.039592 7.985358 8.064417 5.282761 4.477882 2.491521 2.422314 3.650004 4.136167 0.000000 3.760022 2.162857 3.360771 2.781179 3.569054 2.179032 4.495831 2.722671 1.118335 4.679957 5.696640 5.953881 6.765430 6.875459 4.398595 4.201371 3.079794 2.523136 2.442183 3.650815 1.795940 0.000000 1.017844 5.083656 3.260340 2.157127 4.682386 2.801495 3.266093 5.253108 4.093693 2.156170 4.546487 2.921587 4.935754 4.285720 5.393754 5.092306 3.406595 2.466249 5.215800 6.338664 4.727125 4.080222 0.000000 5.493368 1.025590 4.159777 4.126208 3.377175 3.369599 5.580729 2.091193 2.086173 6.253161 6.567590 7.651219 7.893990 8.364247 4.174782 3.490981 3.476828 4.174745 2.653847 2.258727 2.260029 2.656278 6.015523 0.000000 4.472467 5.622699 2.986108 4.266274 3.163236 5.620639 2.192895 4.436073 6.026808 3.465648 1.096280 3.979068 2.177698 3.461912 2.448729 3.684339 5.961385 6.409741 4.447648 4.836489 7.118362 5.988482 5.453640 6.469663 0.000000 2.901820 7.302329 4.528937 4.233520 5.999829 5.431158 3.499802 6.965486 6.596117 2.195315 3.979051 1.096175 3.466222 2.185594 6.246749 6.501078 5.972127 5.317976 6.779055 7.953127 7.412634 6.403842 2.883148 8.296350 5.075208 0.000000 5.268709 7.798736 4.790808 5.704200 5.471075 7.204259 3.434940 6.729416 7.887591 3.893807 2.171915 3.451901 1.095972 2.181587 4.911989 5.978309 7.623140 7.731205 6.574214 7.260179 8.967810 7.716272 6.027420 8.714616 2.503863 4.358004 0.000000 4.699765 8.460246 5.356659 5.695787 6.539852 7.136363 3.934437 7.716098 8.112943 3.411440 3.453366 2.171431 2.184727 1.095879 6.357621 7.064562 7.631231 7.316242 7.493915 8.508385 9.088783 7.882878 5.080634 9.449938 4.353912 2.512555 2.499065 0.000000 1.6474398 0.4525646 0.3659768 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5941 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.137761822219 -574.201841499719 -0.064079677500 -574.355073455686 -0.153231955967 -574.372482849974 -0.017409394288 -574.392578206181 -0.020095356207 -574.393585836009 -0.001007629828 -574.393620582467 -0.000034746458 -574.393630077424 -0.000009494956 -574.393801140448 -0.000171063024 -574.393801096713 0.000000043735 -574.393801610911 -0.000000514198 -574.393801762772 -0.000000151862 -574.393801781194 -0.000000018421 -574.393801781673 -0.000000000479 -574.393801781717 -0.000000000045 -574.393801781726 -0.000000000009 -574.393801781722 0.000000000004 -574.393801782 17 5.723593151330e+02 -3.065942362624e+03 1.054024454270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21033859e-01 -7.52766382e-01 4.61459448e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009804962 -0.030718511 0.002839785 -0.001813041 -0.001043836 -0.003199530 -0.007152747 0.011681492 -0.001585981 -0.014201810 0.006328392 -0.002686175 0.003982174 -0.000018582 0.003138488 0.003819977 -0.000373333 0.003034473 -0.000859621 0.027606571 -0.002004060 -0.004705410 0.013817364 -0.010024674 -0.013089894 -0.007679225 -0.007635762 0.019480935 -0.021561477 0.003352848 -0.001265058 0.007253410 -0.000386518 0.001465750 -0.005984495 0.000600850 -0.005576301 0.020784057 -0.002024611 0.011887700 -0.018316639 0.002621300 0.003774579 0.005606327 0.001450885 -0.007336519 0.002059786 -0.004912777 -0.006483026 0.002163534 -0.004906784 0.000333059 -0.007132900 0.002051322 0.009790027 -0.001413358 0.010516361 -0.004344485 0.006383793 -0.000591483 -0.006592201 -0.003867169 -0.000365983 0.009693399 -0.003217303 0.010523644 -0.000612359 -0.006500260 0.000630003 -0.010163758 0.002196015 -0.001357362 -0.002465280 0.006441810 -0.000837205 0.002592377 -0.007270502 0.000772463 0.004091678 0.004546423 0.000163981 0.005944893 -0.001771384 0.000822501 0.030718511 0.008420109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -574.404928627699 -574.404942180754 -0.000013553055 -574.404942014626 0.000000166128 -574.404942318633 -0.000000304007 -574.404942322116 -0.000000003482 -574.404942324927 -0.000000002811 -574.404942325122 -0.000000000195 -574.404942325131 -0.000000000009 -574.404942325129 0.000000000002 -574.404942325 9 5.714254795644e+02 -3.040324390199e+03 1.041836614611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.030967 -13.977055 -9.926703 -9.925205 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158 159 160 161 162 163 164 165 166 167 168 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.15913 0.83112 0.82323 0.74838 0.97501 0.98876 1.15666 0.15932 0.18056 0.47503 1.15933 0.83111 0.82975 0.74434 0.93003 0.89620 1.22473 0.11736 0.05656 0.49730 1.17426 0.81391 0.73833 0.43512 0.89069 0.89201 0.84021 -0.12960 -0.05623 0.22515 1.17437 0.81398 0.75388 0.35741 0.84459 0.88693 0.83018 -0.09557 -0.01321 0.21790 1.17425 0.81415 0.72210 0.65211 0.88024 0.89232 0.90751 0.07458 0.18684 0.17014 1.17425 0.81416 0.72407 0.63518 0.86794 0.89857 0.91627 0.08618 0.16214 0.18746 1.17431 0.81383 0.74895 0.46542 0.91428 0.90361 0.80629 -0.08415 -0.10995 0.23386 1.17437 0.81425 0.73275 0.63315 0.85619 0.85565 0.90438 0.12271 0.13103 0.20510 1.17436 0.81427 0.73280 0.63162 0.90964 0.80949 0.89853 0.17787 0.06630 0.20367 1.17432 0.81394 0.75880 0.30861 0.88675 0.87810 0.83143 -0.07179 0.00307 0.20375 1.17436 0.81404 0.74846 0.55286 0.91372 0.93091 0.77130 0.08070 0.17946 0.25430 1.17433 0.81416 0.74519 0.52739 0.90199 0.93225 0.79675 0.04361 0.16203 0.26565 1.17440 0.81416 0.75116 0.52411 0.91676 0.91466 0.77600 0.06733 0.05918 0.26008 1.17441 0.81419 0.75270 0.52807 0.92704 0.90298 0.77297 0.12235 -0.02864 0.25845 0.51351 0.29284 0.50939 0.26730 0.50746 0.25213 0.51264 0.30300 0.51142 0.29454 0.51716 0.27829 0.51689 0.27555 0.51121 0.29302 0.49480 0.21077 0.50826 0.22817 0.51665 0.25824 0.51554 0.25903 0.51669 0.26705 0.51647 0.26595 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.497198 -0.286698 0.176145 0.229539 -0.474231 -0.466237 0.133576 -0.429559 -0.418555 0.213027 -0.420119 -0.363351 -0.257856 -0.224516 0.193654 0.223310 0.240415 0.184357 0.194044 0.204547 0.207558 0.195769 0.294435 0.263567 0.225108 0.225428 0.216262 0.217578 0.00000 -8.84569514e-01 -6.78060725e-01 3.50247132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2484 -1.7235 0.8902 2.9695 -74.9312 -69.4411 -88.7594 -1.0308 -2.7057 -0.1424 2.7794 8.2695 -11.0488 -1.0308 -2.7057 -0.1424 -6.9654 -19.4461 -6.9870 6.6662 0.1879 16.3603 -3.1631 -1.5735 -1.1300 -3.4491 -2715.1110 -772.9125 -166.1034 -16.9554 -22.8981 -9.3748 -4.7797 17.9493 1.4402 -595.9633 -589.5759 -187.3678 6.1692 7.5258 0.8216 0 -574.4049423 5.684E-9 4.22E-5 2.0663863,6.148141,-8.2145273,-0.7663707,-2.0116079,-0.1059076 C01 [X(C12H14N2)] -0.8845695 -0.6780607 0.3502471 @ 0.000096519 -0.000021522 -0.000041012 -0.000012052 -0.000016984 -0.000133429 -0.000023448 -0.000069963 -0.000026105 -0.000106393 0.000103093 0.000055332 0.000065334 -0.000010145 -0.000051127 0.000089566 -0.000053580 -0.000037658 0.000001720 0.000051079 0.000015572 0.000045959 0.000106877 0.000117143 -0.000042027 -0.000068415 0.000135595 -0.000008368 -0.000048152 -0.000007373 0.000008739 -0.000028022 0.000017061 -0.000020297 0.000015056 -0.000002539 -0.000016558 0.000015948 -0.000013162 -0.000000302 -0.000019194 -0.000000345 0.000002330 -0.000005992 0.000001879 -0.000009925 0.000005568 -0.000000097 -0.000023233 0.000015374 0.000018065 0.000000173 0.000008461 0.000000098 -0.000007255 -0.000008496 -0.000026082 -0.000000401 -0.000020255 -0.000022887 0.000005040 0.000026590 -0.000004942 -0.000000451 0.000024501 -0.000023641 -0.000027910 0.000003153 0.000028314 -0.000026873 0.000019701 0.000025786 -0.000002681 -0.000005529 -0.000013863 0.000001560 -0.000001687 0.000003162 0.000012049 -0.000018582 -0.000009603 -0.000000814 0.000001117 -0.000004139 172.1418 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000027557 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32279.inp" -scrdir="/scratch/" chk=000027557-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 000027557 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 (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| 0.000146 0.000044 0.002629 0.000814 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.297246e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.6573291790 168 392 168 50 50 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 28 28 28 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.508222 0.000000 2.285374 3.159176 0.000000 1.410360 3.123999 1.399843 0.000000 3.753276 2.530085 1.511985 2.599878 0.000000 2.540009 2.521613 2.636432 1.507125 3.269789 0.000000 2.279575 4.592560 1.453078 2.293002 2.648971 3.778200 0.000000 4.466308 1.482025 2.576054 3.160935 1.548087 3.258907 3.849634 0.000000 3.751730 1.477366 3.201062 2.559224 3.264432 1.550249 4.519192 2.519615 0.000000 1.398318 5.244102 2.336443 2.298328 3.806167 3.725427 1.441784 4.814009 4.765899 0.000000 3.614839 5.637353 2.642741 3.698915 3.341879 5.161167 1.420756 4.627949 5.774640 2.461959 0.000000 2.553747 6.647277 3.688509 3.683619 5.096497 5.051057 2.502219 6.152918 6.124152 1.411534 2.882885 0.000000 4.173857 6.943560 3.857679 4.662842 4.731426 6.168825 2.439923 5.986054 6.921620 2.798030 1.409145 2.469961 0.000000 3.767204 7.373664 4.262400 4.658159 5.452031 6.124911 2.838763 6.631991 7.070052 2.412756 2.469963 1.410808 1.426585 0.000000 4.405051 3.452462 2.144185 3.459902 1.107830 4.318691 2.752882 2.164558 4.257724 4.122332 2.949602 5.243186 4.349012 5.312398 0.000000 4.216143 2.722673 2.167721 3.039228 1.109023 3.482949 3.263559 2.157972 3.618664 4.348208 3.913291 5.626322 5.271661 5.990780 1.780213 0.000000 3.162573 2.707632 3.071240 2.157816 3.476761 1.108468 4.246575 3.604343 2.159028 4.276771 5.572961 5.585635 6.614139 6.620757 4.569421 3.327461 0.000000 2.625681 3.450060 3.487292 2.150525 4.317647 1.109320 4.396357 4.256812 2.172625 3.988360 5.814575 5.158008 6.656402 6.384359 5.326861 4.574707 1.785731 0.000000 4.458549 2.161958 2.797334 3.331773 2.178267 3.567294 3.851197 1.118208 2.719336 4.733994 4.577103 5.989451 5.843527 6.445602 2.516787 3.079766 4.191766 4.401254 0.000000 5.527800 2.097032 3.499274 4.220195 2.167901 4.264258 4.681492 1.106934 3.410325 5.780591 5.244540 7.085830 6.634277 7.433981 2.418145 2.489949 4.458894 5.279468 1.795285 0.000000 4.569112 2.097620 4.260458 3.484187 4.272685 2.165948 5.574377 3.415106 1.106753 5.710155 6.858283 7.039592 7.985357 8.064418 5.282761 4.477881 2.491522 2.422314 3.650004 4.136166 0.000000 3.760022 2.162858 3.360771 2.781180 3.569054 2.179032 4.495831 2.722671 1.118335 4.679957 5.696640 5.953881 6.765430 6.875459 4.398595 4.201371 3.079794 2.523137 2.442183 3.650816 1.795940 0.000000 1.017845 5.083656 3.260340 2.157127 4.682386 2.801494 3.266093 5.253107 4.093693 2.156170 4.546487 2.921588 4.935754 4.285720 5.393754 5.092307 3.406595 2.466248 5.215800 6.338664 4.727125 4.080221 0.000000 5.493368 1.025590 4.159777 4.126209 3.377176 3.369599 5.580729 2.091193 2.086173 6.253162 6.567590 7.651220 7.893989 8.364247 4.174782 3.490981 3.476829 4.174746 2.653848 2.258728 2.260029 2.656279 6.015523 0.000000 4.472467 5.622699 2.986108 4.266275 3.163236 5.620639 2.192895 4.436073 6.026809 3.465648 1.096280 3.979068 2.177698 3.461913 2.448730 3.684339 5.961385 6.409742 4.447648 4.836489 7.118363 5.988482 5.453640 6.469664 0.000000 2.901820 7.302329 4.528937 4.233519 5.999829 5.431157 3.499802 6.965486 6.596117 2.195315 3.979051 1.096176 3.466223 2.185594 6.246749 6.501078 5.972126 5.317975 6.779055 7.953126 7.412634 6.403842 2.883148 8.296350 5.075208 0.000000 5.268708 7.798736 4.790807 5.704199 5.471074 7.204259 3.434939 6.729416 7.887591 3.893806 2.171914 3.451901 1.095972 2.181587 4.911989 5.978308 7.623139 7.731205 6.574214 7.260179 8.967810 7.716271 6.027420 8.714616 2.503863 4.358004 0.000000 4.699765 8.460246 5.356659 5.695787 6.539852 7.136363 3.934437 7.716098 8.112944 3.411439 3.453366 2.171431 2.184728 1.095879 6.357622 7.064562 7.631231 7.316242 7.493915 8.508385 9.088784 7.882877 5.080634 9.449938 4.353912 2.512555 2.499065 0.000000 C12H14N2 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 0 172.1418 AuxInfo=1/0/N:13,14,11,12,5,6,8,9,7,3,10,4,2,1/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3/rA:28NNC3C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s2s5;s2s6;s1s7;s7;s10;s11;s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s1;s2;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6474396 0.4525646 0.3659768 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= 6328 NPrTT= 32214 LenC2= 5941 LenP2D= 20523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.47D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -574.167949658512 -574.219837205451 -0.051887546939 -574.361479090036 -0.141641884585 -574.374040067546 -0.012560977510 -574.403575825599 -0.029535758053 -574.404689878198 -0.001114052599 -574.404731283102 -0.000041404904 -574.404744527145 -0.000013244043 -574.404745652648 -0.000001125503 -574.404930742530 -0.000185089882 -574.404931138648 -0.000000396118 -574.404931052329 0.000000086319 -574.404931237769 -0.000000185440 -574.404931242753 -0.000000004984 -574.404931243514 -0.000000000760 -574.404931243592 -0.000000000079 -574.404931243595 -0.000000000003 -574.404931243598 -0.000000000003 -574.404931244 18 5.714255361466e+02 -3.040324412859e+03 1.041836616290e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.78D-15 1.15D-09 XBig12= 3.89D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.78D-15 1.15D-09 XBig12= 8.68D+01 1.59D+00. 84 vectors produced by pass 2 Test12= 6.78D-15 1.15D-09 XBig12= 4.52D-01 8.11D-02. 84 vectors produced by pass 3 Test12= 6.78D-15 1.15D-09 XBig12= 1.18D-04 9.58D-04. 48 vectors produced by pass 4 Test12= 6.78D-15 1.15D-09 XBig12= 1.75D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.15D-09 XBig12= 1.05D-12 7.38D-08. 2 vectors produced by pass 6 Test12= 6.78D-15 1.15D-09 XBig12= 7.48D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.893 8.721 144.882 7.070 -1.930 76.933 350.291 30.386 300.069 23.579 -6.343 125.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1393.200S 2017-04-30T03:13:57.000+02:00 -14.03097 -13.97705 -9.92670 -9.92520 -9.92281 -9.91506 -9.90357 -9.89518 -9.89029 -9.88930 -9.88897 -9.88761 -9.88569 -9.88440 -0.88624 -0.81811 -0.75115 -0.71612 -0.69936 -0.66351 -0.65355 -0.61530 -0.58169 -0.55187 -0.52143 -0.51074 -0.48582 -0.47174 -0.45021 -0.41629 -0.41215 -0.40617 -0.39531 -0.37613 -0.37302 -0.36911 -0.36408 -0.33154 -0.33107 -0.31885 -0.31578 -0.30955 -0.29623 -0.29208 -0.27864 -0.27663 -0.23000 -0.18660 -0.16995 -0.15975 -0.03160 0.00056 0.03459 0.06006 0.06198 0.09885 0.10760 0.11531 0.11961 0.12754 0.13170 0.13375 0.14113 0.14497 0.14914 0.15451 0.16847 0.17861 0.19140 0.19513 0.19647 0.19919 0.21234 0.21394 0.22810 0.23631 0.24021 0.25818 0.26898 0.27973 0.28414 0.29659 0.29810 0.30118 0.31046 0.33306 0.33893 0.34283 0.35975 0.36255 0.36558 0.37657 0.37986 0.38533 0.39505 0.40006 0.40402 0.40589 0.40891 0.42610 0.43200 0.43509 0.45871 0.47121 0.48232 0.49743 0.51035 0.52576 0.54165 0.55677 0.57918 0.58890 0.60066 0.60644 0.62351 0.63179 0.63488 0.64536 0.66041 0.71676 0.74464 0.76001 0.81737 0.82806 0.83166 0.86945 0.89193 0.91896 0.92554 0.93766 0.95032 0.96546 0.98771 1.00248 1.00599 1.05429 1.07215 1.08846 1.10676 1.11749 1.12253 1.14914 1.15097 1.17636 1.19818 1.23972 1.25783 1.29607 1.32364 1.37268 1.42770 1.44207 1.46540 1.49433 22.32760 22.50286 22.55571 22.58096 22.58754 22.59662 22.66642 22.67955 22.69127 22.70069 22.77492 22.82787 31.49716 31.52509 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 N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.497195 -0.286696 0.176160 0.229539 -0.474242 -0.466244 0.133607 -0.429552 -0.418555 0.213027 -0.420133 -0.363365 -0.257857 -0.224512 0.193654 0.223310 0.240413 0.184357 0.194036 0.204544 0.207560 0.195766 0.294434 0.263565 0.225109 0.225432 0.216260 0.217575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.202761 -0.023130 0.176160 0.229539 -0.057278 -0.041474 0.133607 -0.030972 -0.015228 0.213027 -0.195024 -0.137933 -0.041597 -0.006937 0.00000 -8.84077426e-01 -6.85279956e-01 3.37255259e-01 2.00893212e+02 8.72099259e+00 1.44881555e+02 7.06966660e+00 -1.92990313e+00 7.69325392e+01 -5.9103 -2.4293 -0.0004 -0.0002 0.0002 14.5684 57.9335 110.1354 159.2257 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9132 110.1276 159.2159 182.2104 219.0180 246.8596 312.3522 346.0149 382.8684 389.4879 432.8380 450.0590 488.1935 505.0662 523.5886 567.7164 580.1774 606.0547 631.6250 678.7123 706.4195 745.9993 761.7929 788.7138 846.3022 847.3131 861.7929 914.6816 924.8287 933.6219 961.5253 965.1283 1011.3987 1031.2769 1059.9341 1066.4407 1108.6068 1145.4067 1159.0892 1170.3643 1185.9892 1201.6010 1225.4885 1241.8531 1262.5276 1285.2502 1308.4884 1319.1670 1328.0782 1348.6501 1357.3161 1387.3188 1410.8157 1431.8671 1446.2819 1450.8374 1452.5976 1459.0132 1460.7414 1470.8086 1481.1770 1577.5116 1590.9723 1631.5089 2871.6617 2876.4710 2965.2210 2968.0937 3022.0916 3023.7229 3026.6706 3028.1467 3118.8284 3126.1868 3140.5578 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