Gaussian 09 GINC-KIMIK2026 CBGUSER 000260722 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21493.inp" -scrdir="/scratch/" chk=000260722.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000260722 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 3 3 4 5 7 10 8 9 13 7 8 11 14 15 16 17 18 11 19 12 20 21 22 23 24 25 1.22 1.2197 1.5431 1.5775 1.5632 1.5348 1.5641 1.5312 1.0954 1.56 1.5643 1.533 1.0927 1.1 1.1049 1.0953 1.0972 1.3461 1.0708 1.5236 1.111 1.112 1.0706 1.0999 1.0968 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 3 5 5 7 4 4 4 8 8 9 7 7 7 8 8 11 4 4 4 6 6 15 5 5 5 6 6 17 5 5 11 4 4 4 12 12 20 6 6 9 10 10 10 23 23 24 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 2 4 4 5 7 10 7 10 10 8 9 13 9 13 13 8 11 14 11 14 14 6 15 16 15 16 16 6 17 18 17 18 18 11 19 19 12 20 21 20 21 21 9 22 22 23 24 25 24 25 25 124.4726 117.762 117.7525 108.8061 110.0316 106.8143 102.8002 115.1269 113.1849 100.6482 105.7908 114.3856 99.8519 117.0805 116.8322 101.0374 106.0958 114.6666 99.7676 116.8189 116.3051 103.3409 112.098 112.2939 111.8792 111.4688 105.9241 93.1845 114.9046 113.229 114.6366 113.6312 107.077 107.6661 122.1112 130.222 113.8608 109.601 108.3033 110.0396 109.3302 105.3419 107.5361 122.4316 130.0294 112.3666 111.823 111.0406 106.8009 107.1038 107.4167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 1 2 2 2 3 3 3 7 7 7 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 7 7 7 4 4 4 9 9 9 13 13 13 4 4 8 8 13 13 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 5 5 19 19 4 4 4 20 20 20 21 21 21 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 10 5 7 10 8 9 13 8 9 13 8 9 13 6 15 16 6 15 16 6 15 16 12 20 21 12 20 21 12 20 21 6 17 18 6 17 18 6 17 18 11 19 11 19 11 19 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 9 22 9 22 9 22 6 22 6 22 23 24 25 23 24 25 23 24 25 -143.9073 -31.9893 91.2367 37.337 149.255 -87.519 80.1652 -176.2963 -46.2634 -36.479 67.0595 -162.9077 -160.017 -56.4784 73.5544 -115.7656 123.5949 4.4836 0.0009 -120.6386 120.2501 124.8215 4.1821 -114.9292 66.7339 -56.9944 -171.4263 -54.1763 -177.9045 67.6635 -172.0211 64.2506 -50.1813 57.3348 -61.7525 174.7711 -50.9469 -170.0342 66.4893 -178.0564 62.8563 -60.6202 -70.2274 109.5075 33.896 -146.3691 161.1718 -19.0932 36.527 157.3152 -84.2841 -67.1346 53.6536 172.0542 163.0689 -76.1429 42.2578 -57.6291 61.6795 -174.7272 51.0462 170.3548 -66.0519 177.2669 -63.4245 60.1688 70.3386 -109.1001 -34.2494 146.3119 -160.8186 19.7428 0.224 179.6052 -179.482 -0.1008 -53.6275 66.4694 -173.5639 69.8629 -170.0401 -50.0735 -174.8975 -54.8006 65.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4718 LenP2D= 16957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00371 0.00391 0.00570 0.00981 0.01570 0.01604 0.02249 0.02564 0.03281 0.03393 0.04206 0.04294 0.04453 0.04678 0.04825 0.05184 0.05275 0.05348 0.05439 0.05637 0.05671 0.05923 0.06549 0.06702 0.06783 0.07523 0.08080 0.08737 0.09341 0.11006 0.11642 0.12484 0.12766 0.14065 0.15858 0.15916 0.15985 0.16025 0.16819 0.21879 0.22574 0.22905 0.23509 0.24220 0.25034 0.25609 0.26119 0.26646 0.28629 0.28897 0.29742 0.32122 0.32364 0.32636 0.33220 0.33699 0.33887 0.34016 0.34050 0.34189 0.34209 0.34417 0.34693 0.37017 0.37146 0.49450 0.65829 0.90776 RFO step: Lambda=-1.67344090D-07. 1 2 0.00069296 0.00000025 0.00000024 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.43288 2.43108 2.95896 2.98817 2.97021 2.93266 2.95407 2.90338 2.07212 2.97946 2.95108 2.90374 2.07855 2.08376 2.08406 2.08778 2.08219 2.57867 2.06540 2.91456 2.09161 2.09004 2.06603 2.08710 2.08772 2.08751 2.16270 2.04364 2.07517 1.90381 1.90595 1.83705 1.79752 2.03111 1.98674 1.74822 1.84911 1.98601 1.74874 2.05156 2.04128 1.75208 1.85951 1.98825 1.74775 2.04731 2.03235 1.79714 1.93905 1.93301 1.96370 1.94905 1.88222 1.63655 1.98585 1.95824 1.98702 1.96985 1.91440 1.87663 2.17539 2.22899 2.01296 1.88610 1.84865 1.92370 1.91973 1.86590 1.87060 2.18317 2.22613 1.95481 1.94712 1.91927 1.88028 1.87866 1.88076 -2.77871 -0.82638 1.31304 0.42278 2.37512 -1.76865 1.38539 -3.08643 -0.81958 -0.63764 1.17373 -2.84260 -2.82376 -1.01239 1.25446 -2.02152 2.15570 0.06426 -0.00003 -2.10599 2.08575 2.21463 0.10867 -1.98277 1.07343 -1.08772 -3.08224 -1.03654 3.08550 1.09098 -3.12322 0.99881 -0.99571 1.01365 -1.04847 3.04834 -0.87849 -2.94061 1.15620 -3.10949 1.11157 -1.07480 -1.23670 1.83877 0.57430 -2.63342 2.81207 -0.39564 0.63896 2.72796 -1.43568 -1.17537 0.91363 3.03317 2.84259 -1.35160 0.76794 -1.01636 1.04480 -3.04130 0.88739 2.94855 -1.13755 3.10347 -1.11856 1.07853 1.21930 -1.84062 -0.59817 2.62510 -2.82422 0.39905 0.01414 3.07143 -3.05868 -0.00139 -1.08735 1.02197 3.10774 1.05389 -3.11997 -1.03420 3.10699 -1.06687 1.01890 0.00022 -0.00006 0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 0.00000 -0.00008 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00016 0.00005 0.00009 -0.00007 0.00008 -0.00002 0.00000 -0.00002 0.00009 0.00000 -0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00006 -0.00008 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00004 -0.00009 -0.00004 -0.00007 0.00006 0.00006 0.00007 0.00004 -0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00004 0.00009 -0.00006 -0.00002 -0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00005 0.00003 0.00010 -0.00012 0.00010 0.00000 -0.00008 0.00007 -0.00006 -0.00004 -0.00003 0.00009 -0.00009 0.00006 -0.00004 -0.00003 -0.00002 0.00003 0.00000 0.00015 0.00013 0.00017 0.00045 0.00043 0.00048 -0.00034 -0.00031 -0.00031 -0.00033 -0.00030 -0.00030 -0.00035 -0.00032 -0.00031 0.00039 0.00036 0.00032 0.00040 0.00036 0.00033 0.00037 0.00033 0.00030 0.00015 -0.00001 0.00007 0.00014 -0.00002 0.00007 0.00016 0.00000 0.00008 0.00013 0.00018 0.00012 0.00018 0.00023 0.00017 0.00000 0.00006 -0.00001 -0.00033 -0.00011 -0.00041 -0.00020 -0.00025 -0.00003 -0.00034 -0.00022 -0.00026 -0.00030 -0.00019 -0.00023 -0.00032 -0.00021 -0.00025 0.00011 0.00010 0.00010 0.00009 0.00007 0.00007 0.00008 0.00007 0.00007 -0.00033 0.00005 -0.00035 0.00003 -0.00032 0.00006 0.00047 0.00009 0.00023 -0.00014 0.00048 0.00046 0.00042 0.00060 0.00058 0.00054 0.00056 0.00054 0.00050 0.00013 -0.00030 0.00003 -0.00025 0.00024 -0.00023 0.00001 0.00016 0.00002 -0.00017 0.00005 0.00010 0.00000 -0.00004 -0.00005 0.00002 -0.00004 -0.00005 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00031 -0.00008 -0.00027 -0.00018 0.00030 -0.00038 0.00005 0.00005 0.00018 -0.00008 0.00003 0.00008 0.00006 0.00004 -0.00013 0.00005 0.00008 -0.00001 0.00001 0.00005 -0.00015 -0.00011 0.00010 -0.00014 0.00015 -0.00006 0.00006 -0.00003 -0.00001 -0.00005 -0.00007 0.00005 0.00009 0.00000 -0.00017 0.00017 -0.00024 -0.00002 -0.00006 0.00007 0.00017 0.00009 -0.00002 -0.00015 0.00016 -0.00010 0.00004 -0.00004 0.00001 0.00008 0.00002 -0.00110 -0.00098 -0.00082 -0.00047 -0.00035 -0.00019 0.00007 0.00012 0.00003 -0.00021 -0.00017 -0.00026 -0.00052 -0.00047 -0.00057 0.00026 0.00010 0.00006 0.00020 0.00004 0.00000 0.00042 0.00026 0.00022 -0.00076 -0.00067 -0.00073 -0.00027 -0.00019 -0.00025 -0.00054 -0.00045 -0.00051 0.00012 0.00022 0.00014 0.00009 0.00020 0.00012 0.00019 0.00029 0.00021 -0.00014 -0.00002 -0.00020 -0.00008 -0.00018 -0.00006 -0.00012 0.00000 0.00014 -0.00017 -0.00005 0.00009 -0.00003 0.00009 0.00023 -0.00005 -0.00010 0.00000 0.00005 0.00000 0.00010 -0.00011 -0.00016 -0.00006 -0.00011 0.00001 -0.00019 -0.00007 -0.00017 -0.00005 0.00025 0.00011 0.00014 -0.00001 0.00030 0.00027 0.00029 0.00015 0.00013 0.00014 0.00041 0.00038 0.00040 0.00017 -0.00013 0.00008 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-0.00013 -0.00061 -0.00027 -0.00043 -0.00009 -0.00046 -0.00022 -0.00013 -0.00047 -0.00023 -0.00014 -0.00035 -0.00011 -0.00002 0.00006 -0.00001 0.00010 0.00013 0.00006 0.00017 -0.00003 -0.00010 0.00001 -0.00044 0.00005 -0.00054 -0.00005 -0.00049 0.00001 0.00072 0.00020 0.00037 -0.00015 0.00078 0.00073 0.00071 0.00075 0.00071 0.00069 0.00097 0.00092 0.00090 2.43305 2.43095 2.95904 2.98800 2.97038 2.93251 2.95406 2.90354 2.07213 2.97939 2.95113 2.90378 2.07854 2.08370 2.08400 2.08779 2.08213 2.57864 2.06538 2.91462 2.09163 2.09006 2.06600 2.08705 2.08769 2.08749 2.16300 2.04362 2.07483 1.90365 1.90624 1.83667 1.79756 2.03113 1.98696 1.74805 1.84910 1.98602 1.74887 2.05166 2.04121 1.75217 1.85956 1.98826 1.74772 2.04734 2.03223 1.79707 1.93923 1.93282 1.96382 1.94893 1.88229 1.63654 1.98582 1.95820 1.98689 1.96987 1.91455 1.87666 2.17533 2.22904 2.01282 1.88608 1.84851 1.92384 1.91984 1.86595 1.87055 2.18311 2.22620 1.95478 1.94711 1.91920 1.88026 1.87877 1.88078 -2.77967 -0.82723 1.31239 0.42276 2.37520 -1.76837 1.38512 -3.08662 -0.81986 -0.63818 1.17327 -2.84316 -2.82463 -1.01318 1.25358 -2.02087 2.15615 0.06464 0.00057 -2.10559 2.08608 2.21542 0.10926 -1.98225 1.07282 -1.08840 -3.08290 -1.03667 3.08530 1.09080 -3.12360 0.99836 -0.99614 1.01390 -1.04806 3.04860 -0.87822 -2.94018 1.15648 -3.10930 1.11192 -1.07460 -1.23717 1.83864 0.57368 -2.63369 2.81164 -0.39573 0.63850 2.72774 -1.43581 -1.17584 0.91340 3.03303 2.84224 -1.35171 0.76792 -1.01629 1.04479 -3.04120 0.88753 2.94861 -1.13738 3.10345 -1.11865 1.07854 1.21885 -1.84056 -0.59871 2.62505 -2.82471 0.39906 0.01487 3.07163 -3.05831 -0.00154 -1.08658 1.02271 3.10845 1.05465 -3.11926 -1.03351 3.10796 -1.06594 1.01980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000024 0.003101 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450051e-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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 3 3 4 5 7 10 8 9 13 7 8 11 14 15 16 17 18 11 19 12 20 21 22 23 24 25 1.2874 1.2865 1.5658 1.5813 1.5718 1.5519 1.5632 1.5364 1.0965 1.5767 1.5616 1.5366 1.0999 1.1027 1.1028 1.1048 1.1018 1.3646 1.093 1.5423 1.1068 1.106 1.0933 1.1044 1.1048 1.1047 -DE/DX = 0.0002|-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 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 1 1 2 3 3 3 5 5 7 4 4 4 8 8 9 7 7 7 8 8 11 4 4 4 6 6 15 5 5 5 6 6 17 5 5 11 4 4 4 12 12 20 6 6 9 10 10 10 23 23 24 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 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 2 4 4 5 7 10 7 10 10 8 9 13 9 13 13 8 11 14 11 14 14 6 15 16 15 16 16 6 17 18 17 18 18 11 19 19 12 20 21 20 21 21 9 22 22 23 24 25 24 25 25 123.9134 117.0918 118.8983 109.0803 109.2028 105.2551 102.9906 116.374 113.8316 100.1659 105.9461 113.7897 100.1955 117.5456 116.9565 100.387 106.5422 113.9186 100.1386 117.3021 116.4451 102.9688 111.0992 110.7535 112.5116 111.6721 107.8433 93.7675 113.7806 112.1987 113.848 112.8641 109.6873 107.5228 124.6409 127.7119 115.3341 108.0656 105.9198 110.22 109.9926 106.9082 107.1772 125.0864 127.5478 112.0025 111.5616 109.966 107.7318 107.6394 107.7598 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 1 1 1 2 2 2 3 3 3 7 7 7 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 5 5 5 7 7 7 4 4 4 9 9 9 13 13 13 4 4 8 8 13 13 8 8 8 11 11 11 14 14 14 7 7 7 11 11 11 14 14 14 7 7 8 8 14 14 5 5 19 19 4 4 4 20 20 20 21 21 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 10 5 7 10 8 9 13 8 9 13 8 9 13 6 15 16 6 15 16 6 15 16 12 20 21 12 20 21 12 20 21 6 17 18 6 17 18 6 17 18 11 19 11 19 11 19 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 9 22 9 22 9 22 6 22 6 22 23 24 25 23 24 25 23 24 -159.2083 -47.348 75.2317 24.2238 136.0841 -101.3363 79.3768 -176.8392 -46.9583 -36.534 67.25 -162.8691 -161.7896 -58.0056 71.8753 -115.8248 123.5124 3.6818 -0.0017 -120.6645 119.5049 126.889 6.2262 -113.6044 61.5032 -62.3216 -176.5993 -59.3892 176.7861 62.5084 -178.9476 57.2276 -57.0501 58.0781 -60.073 174.6571 -50.3336 -168.4847 66.2454 -178.1605 63.6884 -61.5815 -70.8575 105.354 32.9049 -150.8836 161.1198 -22.6687 36.6096 156.3007 -82.2587 -67.3438 52.3472 173.7879 162.8683 -77.4407 44.0 -58.233 59.8624 -174.2535 50.8438 168.9392 -65.1767 177.816 -64.0886 61.7955 69.8606 -105.4596 -34.2726 150.4072 -161.8157 22.8641 0.8104 175.9801 -175.2493 -0.0796 -62.3007 58.5548 178.0606 60.3836 -178.7609 -59.2551 178.0175 -61.127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.158812 0.000000 1.220025 1.219652 0.000000 2.371364 2.370943 1.543076 0.000000 3.586721 2.773783 2.537504 1.577480 0.000000 3.961546 4.294959 3.511361 2.449997 2.272753 0.000000 2.763798 3.612551 2.545042 1.563216 2.454538 1.559960 0.000000 3.776938 3.429913 3.052490 2.418001 1.564114 1.564325 2.411425 0.000000 4.790696 4.220032 3.848147 2.479457 1.531221 2.325073 2.867356 2.368687 0.000000 3.149970 3.116769 2.471224 1.534821 2.626838 3.623262 2.586212 3.827551 2.973423 0.000000 4.965297 4.918898 4.279959 2.871288 2.325469 1.533047 2.471794 2.368767 1.346147 3.542680 0.000000 3.932161 3.102439 3.040479 2.563007 3.099960 4.765706 3.953001 4.569889 3.529508 1.523620 4.498600 0.000000 3.924503 2.473735 2.738733 2.261689 1.095406 3.325193 3.445598 2.281739 2.249168 3.054768 3.301400 2.989474 0.000000 4.568852 5.163506 4.333790 3.440684 3.321164 1.092743 2.247305 2.276768 3.294358 4.608666 2.242561 5.826231 4.332440 0.000000 3.413019 4.437247 3.324657 2.224244 3.227309 2.218612 1.099959 3.382487 3.224901 2.612288 2.676722 4.115371 4.227097 2.725341 0.000000 2.298021 3.689403 2.548818 2.230416 3.230054 2.217159 1.104858 2.867934 3.896691 3.307866 3.454811 4.639515 4.106447 2.527870 1.759968 0.000000 3.289058 3.078197 2.758216 2.701897 2.255862 2.252822 2.696201 1.095274 3.383346 4.225451 3.382661 4.946232 2.724835 2.719056 3.780446 2.733454 0.000000 4.822090 4.238143 4.055518 3.430757 2.237002 2.242126 3.423875 1.097246 2.679836 4.743729 2.680844 5.333925 2.689006 2.687390 4.313124 3.890439 1.763349 0.000000 5.578705 4.763812 4.554701 3.231963 2.287872 3.382784 3.830943 3.336551 1.070791 3.320539 2.195525 3.503223 2.614538 4.314605 4.049938 4.885912 4.331557 3.486488 0.000000 2.929345 3.476770 2.670926 2.175800 3.572901 4.209127 2.866866 4.570152 3.986889 1.111012 4.342415 2.171608 4.022894 5.068296 2.685096 3.308586 4.799649 5.573926 4.389426 0.000000 4.066793 4.123666 3.436728 2.159657 2.920703 3.545708 2.735668 4.066434 2.664867 1.111975 3.084301 2.163221 3.515866 4.481686 2.429967 3.652543 4.683255 4.877507 2.883621 1.767644 0.000000 5.880483 5.969760 5.278263 3.833045 3.382336 2.292816 3.224837 3.337807 2.193710 4.304872 1.070647 5.293571 4.320654 2.612582 3.137785 4.159073 4.331914 3.489369 2.726232 5.025680 3.631542 0.000000 3.578461 2.427198 2.694549 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0.65263 0.30178 0.40341 0.09292 0.29519 -0.39468 -0.35372 0.14118 -0.50384 -0.47126 0.33007 0.20537 -0.44827 0.10902 0.16222 -0.39355 -0.84200 0.49589 1.04164 -0.37976 -0.70147 0.53753 0.00678 -0.42915 -0.18929 0.09833 0.26900 -0.20612 0.03297 0.78205 0.26887 -0.84025 0.39170 0.45214 -0.05401 -0.23993 -0.54835 0.80009 -1.58444 -0.77412 -1.73677 0.49953 -0.27654 0.52668 -0.53591 0.04963 -1.02045 -0.12811 0.46940 -0.13137 0.18529 -0.01949 0.17811 -0.07231 -0.04912 -0.06835 0.00362 0.04887 -0.08514 -0.00409 0.00981 0.09004 -0.02292 -0.00517 0.01492 -0.00607 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13260 0.85892 0.98270 0.90279 1.19323 1.03492 1.12086 0.36521 0.29426 0.29794 1.13260 0.85892 0.98113 0.90997 1.19902 1.18915 0.96274 0.36752 0.38931 0.19605 1.15957 0.83049 0.90481 0.56963 1.01694 0.98382 0.95868 0.22480 0.22730 0.06985 1.17451 0.81378 0.74287 0.51438 0.78411 0.84424 0.89036 -0.01817 -0.03481 -0.07630 1.17435 0.81405 0.72457 0.64991 0.86727 0.85556 0.89513 0.09303 0.03573 0.21335 1.17436 0.81412 0.72754 0.59404 0.87449 0.88062 0.85827 0.09078 0.12219 0.07068 1.17428 0.81416 0.72025 0.67656 0.85202 0.92838 0.88571 0.10572 0.25693 0.15141 1.17436 0.81408 0.72772 0.65914 0.89775 0.88209 0.86374 0.24877 0.14285 0.13279 1.17442 0.81407 0.75280 0.51537 0.83631 0.91721 0.84616 0.08638 0.16408 0.13608 1.17426 0.81418 0.72384 0.64961 0.92086 0.85514 0.89751 0.16381 0.09336 0.15811 1.17445 0.81407 0.75624 0.51008 0.87497 0.87210 0.84349 0.17768 0.06187 0.15071 1.17419 0.81434 0.72281 0.69327 0.91915 0.91403 0.89758 0.21406 0.21095 0.16463 0.51613 0.17494 0.52119 0.22817 0.51631 0.24999 0.50818 0.22099 0.51974 0.24366 0.51570 0.22687 0.52287 0.21585 0.51093 0.25212 0.50792 0.26011 0.52307 0.22014 0.51041 0.24264 0.51575 0.25571 0.51346 0.26351 -3.0561 -2.0855 -0.9635 3.8232 -76.9081 -70.6722 -72.4185 -6.3726 -0.0802 0.3318 -3.5752 2.6607 0.9145 -6.3726 -0.0802 0.3318 -18.8872 5.3843 -0.8367 -9.2079 -10.5775 -9.2163 -7.9740 -0.1791 3.8536 2.3412 -1178.6834 -688.7736 -390.9948 -11.6852 1.3924 7.3594 18.2240 -21.0860 16.2481 -318.0696 -269.6492 -180.1535 12.9591 -5.1397 -2.7190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271703 0.000000 1.287425 1.286473 0.000000 2.438310 2.460429 1.565814 0.000000 3.724679 2.783123 2.563385 1.581270 0.000000 4.160522 4.253388 3.533160 2.463455 2.281060 0.000000 2.887148 3.632417 2.557576 1.571766 2.467437 1.576664 0.000000 3.993842 3.309895 3.054528 2.411776 1.563227 1.561645 2.410903 0.000000 4.904138 4.270767 3.881236 2.489150 1.536405 2.337022 2.886535 2.377914 0.000000 3.039147 3.303253 2.477679 1.551895 2.662524 3.675643 2.617242 3.853579 3.031492 0.000000 5.117469 4.946502 4.319481 2.894793 2.342025 1.536595 2.495312 2.375852 1.364574 3.620523 0.000000 3.726976 3.308271 3.016681 2.614475 3.229876 4.887352 4.015351 4.669898 3.718963 1.542320 4.685761 0.000000 4.035265 2.480274 2.756477 2.258675 1.096520 3.335186 3.455284 2.287233 2.256168 3.071180 3.321155 3.101288 0.000000 4.785131 5.091113 4.349536 3.455818 3.337572 1.099920 2.258743 2.285673 3.318324 4.661529 2.253068 5.944001 4.351202 0.000000 3.454255 4.496811 3.330696 2.221296 3.232797 2.243445 1.102676 3.385685 3.237820 2.628292 2.703695 4.161278 4.227474 2.753217 0.000000 2.437159 3.633325 2.518896 2.217016 3.221168 2.233022 1.102839 2.849245 3.905461 3.310161 3.476353 4.638640 4.089371 2.546204 1.782525 0.000000 3.505835 2.860862 2.712535 2.666206 2.248798 2.248212 2.666185 1.104804 3.392082 4.209608 3.391482 4.976811 2.724940 2.725361 3.756523 2.674306 0.000000 5.051459 4.097159 4.060705 3.424405 2.226947 2.233818 3.426407 1.101848 2.674639 4.771379 2.671710 5.451664 2.687973 2.696203 4.319420 3.880557 1.804124 0.000000 5.669701 4.888586 4.612047 3.250122 2.337554 3.408453 3.847232 3.393997 1.092961 3.358521 2.209346 3.712429 2.681340 4.350881 4.036113 4.897626 4.389810 3.542366 0.000000 2.748019 3.714240 2.689863 2.167669 3.583074 4.184069 2.817525 4.547623 3.995505 1.106834 4.342588 2.187203 4.044871 5.032838 2.603341 3.244069 4.740213 5.555647 4.387802 0.000000 4.000754 4.248776 3.429492 2.138506 2.879056 3.585921 2.781485 4.050478 2.645990 1.106002 3.131725 2.183671 3.443211 4.540584 2.495396 3.692577 4.642283 4.852492 2.804651 1.777747 0.000000 6.031872 6.019229 5.328093 3.858217 3.413047 2.342590 3.261636 3.392425 2.208106 4.361951 1.093295 5.463702 4.352598 2.682337 3.163810 4.210301 4.390405 3.539420 2.699410 4.997306 3.661889 0.000000 3.317383 2.772735 2.713319 2.923333 3.628264 5.350495 4.384125 4.934187 4.464460 2.207918 5.409637 1.104445 3.329235 6.374571 4.682808 4.782948 5.007066 5.752915 4.585415 2.558396 3.115258 6.283937 0.000000 4.404889 3.446110 3.438126 2.888588 2.916527 4.880291 4.347984 4.461749 3.294767 2.202650 4.479719 1.104776 2.546407 5.977007 4.613300 5.085697 4.897262 5.057969 3.089984 3.114677 2.552857 5.269544 1.784254 0.000000 4.526862 4.355127 4.005473 3.554045 4.223183 5.733896 4.797584 5.677953 4.457524 2.182330 5.381918 1.104664 4.131040 6.768920 4.726249 5.441658 6.035602 6.448048 4.271460 2.520657 2.511162 6.019058 1.783112 1.784749 0.000000 1.4464687 0.8774961 0.7467946 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= 145 146 146 146 146 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4713 LenP2D= 16869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.68D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.755250633271 -554.753764732455 0.001485900816 -555.086867784586 -0.333103052131 -555.106713902712 -0.019846118126 -555.099566006814 0.007147895897 -555.108571459641 -0.009005452827 -555.111959404402 -0.003387944761 -555.111980566233 -0.000021161832 -555.111985597224 -0.000005030991 -555.112302886159 -0.000317288935 -555.112303219101 -0.000000332942 -555.112303255956 -0.000000036854 -555.112303359628 -0.000000103673 -555.112303445584 -0.000000085955 -555.112303450438 -0.000000004854 -555.112303450518 -0.000000000080 -555.112303450560 -0.000000000042 -555.112303450570 -0.000000000010 -555.112303451 18 5.531677613595e+02 -2.828612122680e+03 9.534382225646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20235448e+00 -8.20495517e-01 -3.79054080e-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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035713960 0.052934805 -0.067934800 0.032658081 -0.008026773 0.088252400 -0.055513453 -0.034214444 -0.017204806 -0.014370558 -0.001986412 -0.005569748 -0.002825904 0.004462192 0.002438487 -0.000849172 0.000092184 0.006717297 0.001236693 0.006205109 -0.006551654 0.000087428 -0.002414786 -0.002594315 0.009841626 0.003773589 0.010069001 0.002747848 -0.006692930 -0.008667834 -0.003649796 0.014343708 -0.003560845 0.007039227 -0.004214827 0.005498814 0.001368936 -0.001070992 -0.000055722 -0.002680608 0.002712362 -0.002879027 0.000463058 -0.003293539 -0.000605750 0.001465328 -0.000901336 0.003509700 0.006699248 0.004701316 -0.002439487 -0.003800028 -0.003348518 0.001391149 -0.003226691 -0.015725925 0.002656281 -0.001196687 0.002004457 0.001360247 0.000762237 0.004669501 0.002328997 -0.011677941 -0.009318872 -0.007213902 0.002199811 0.001438343 0.000589895 -0.004020760 -0.001534430 0.003227792 0.001528120 -0.004593784 -0.002762169 0.088252400 0.017904190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.127752681602 -555.127778904747 -0.000026223145 -555.127772271934 0.000006632813 -555.127779216213 -0.000006944279 -555.127779415834 -0.000000199621 -555.127779427229 -0.000000011395 -555.127779427894 -0.000000000666 -555.127779427904 -0.000000000010 -555.127779427910 -0.000000000006 -555.127779428 9 5.524634049025e+02 -2.807134781968e+03 9.432163795366e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 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 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 -18.801459 -18.800622 -14.199364 -9.973260 -9.922219 -9.921099 -9.914460 -9.912498 -9.911804 -9.911306 -9.905251 -9.892991 -1.107162 -0.953071 -0.827441 -0.745517 -0.685691 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13276 0.85882 0.99112 0.92795 1.13600 1.06327 1.08792 0.35240 0.35234 0.30447 1.13276 0.85882 0.99065 0.93197 1.24010 1.13208 0.91583 0.40627 0.39042 0.20106 1.15978 0.83040 0.90362 0.64870 0.99074 0.95340 0.93091 0.21653 0.26684 0.04836 1.17458 0.81376 0.74413 0.52575 0.77352 0.82739 0.88820 -0.03593 -0.03053 -0.07034 1.17436 0.81405 0.72523 0.64937 0.86210 0.85495 0.89658 0.09857 0.03964 0.21255 1.17438 0.81413 0.72707 0.59822 0.86508 0.88045 0.85866 0.08733 0.12811 0.06974 1.17431 0.81415 0.72173 0.67984 0.84845 0.92192 0.88217 0.11124 0.24631 0.14704 1.17437 0.81409 0.72775 0.66026 0.89996 0.87654 0.86170 0.25745 0.13683 0.12949 1.17446 0.81409 0.75170 0.53232 0.82706 0.91122 0.83859 0.08842 0.15925 0.13637 1.17428 0.81418 0.72397 0.66121 0.91646 0.85021 0.89701 0.14683 0.10335 0.16409 1.17449 0.81410 0.75586 0.52246 0.86227 0.86951 0.83654 0.17280 0.05746 0.15281 1.17422 0.81437 0.72256 0.69766 0.90883 0.90894 0.89491 0.20313 0.20805 0.17382 0.51497 0.18016 0.51776 0.23749 0.51459 0.25218 0.51007 0.22734 0.51545 0.24632 0.51367 0.22906 0.51337 0.23743 0.51121 0.24611 0.51041 0.26020 0.51334 0.24098 0.50941 0.25374 0.51155 0.26220 0.50996 0.26821 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.207049 -0.199951 0.050729 0.389475 -0.327402 -0.203170 -0.547167 -0.538450 -0.233470 -0.451587 -0.218290 -0.706489 0.304872 0.244751 0.233237 0.262589 0.238233 0.257266 0.249200 0.242674 0.229395 0.245673 0.236851 0.226251 0.221830 0.00000 -1.25491453e+00 -8.67636116e-01 -4.34635505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1897 -2.2053 -1.1047 4.0321 -77.8558 -69.7679 -73.2029 -6.4001 0.6926 -0.5108 -4.2469 3.8410 0.4060 -6.4001 0.6926 -0.5108 -18.0841 5.7853 -3.8169 -7.7918 -11.9342 -7.7977 -8.1432 -0.9178 0.6574 0.9366 -1250.5646 -671.1979 -405.2223 -6.8196 14.2536 17.6079 6.1780 -19.0073 5.8621 -323.6607 -283.7022 -182.6144 9.8728 -7.0145 -2.0022 0 -555.1277794 6.232E-9 4.783E-5 -3.1574885,2.8556679,0.3018207,-4.7583303,0.5149341,-0.3797937 C01 [X(C9H13N1O2)] -1.2549145 -0.8676361 -0.4346355 @ 0.000126425 0.000035562 -0.000162220 -0.000053982 -0.000074123 -0.000019866 -0.000046077 0.000046981 0.000250105 -0.000039035 -0.000031578 0.000023677 0.000019729 0.000037231 0.000034406 0.000070256 0.000009609 -0.000038709 -0.000045397 -0.000018766 -0.000087574 -0.000018420 0.000013404 0.000024755 -0.000017515 -0.000041051 -0.000070963 0.000048609 0.000023034 0.000008665 -0.000049986 0.000000356 0.000021081 0.000031340 -0.000004415 0.000066505 -0.000022198 -0.000009940 -0.000004175 0.000004969 -0.000007697 -0.000024588 0.000019562 0.000018858 0.000004298 0.000011271 -0.000020122 0.000024676 0.000002022 0.000001612 -0.000028135 -0.000001217 -0.000014451 -0.000034761 -0.000005308 -0.000000776 -0.000024016 0.000007580 0.000006772 0.000004658 -0.000008175 0.000010487 0.000008591 0.000016049 0.000009497 -0.000027946 -0.000032957 -0.000004147 0.000030447 -0.000007222 0.000002430 0.000003660 -0.000010323 0.000011234 0.000017431 154.10179999999997 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000260722 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22132.inp" -scrdir="/scratch/" chk=000260722-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 000260722 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000345 0.000101 0.019528 0.006798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.220270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.3272154590 146 340 146 45 45 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271703 0.000000 1.287425 1.286473 0.000000 2.438311 2.460429 1.565814 0.000000 3.724679 2.783122 2.563385 1.581270 0.000000 4.160522 4.253388 3.533160 2.463455 2.281060 0.000000 2.887149 3.632417 2.557576 1.571765 2.467437 1.576664 0.000000 3.993842 3.309896 3.054528 2.411776 1.563228 1.561646 2.410903 0.000000 4.904138 4.270767 3.881236 2.489149 1.536406 2.337022 2.886536 2.377914 0.000000 3.039147 3.303252 2.477679 1.551895 2.662524 3.675643 2.617242 3.853580 3.031493 0.000000 5.117469 4.946502 4.319481 2.894793 2.342025 1.536594 2.495312 2.375851 1.364574 3.620523 0.000000 3.726976 3.308271 3.016682 2.614476 3.229876 4.887352 4.015351 4.669898 3.718963 1.542320 4.685761 0.000000 4.035266 2.480274 2.756478 2.258675 1.096520 3.335186 3.455285 2.287234 2.256168 3.071181 3.321155 3.101288 0.000000 4.785131 5.091113 4.349536 3.455818 3.337572 1.099919 2.258743 2.285672 3.318324 4.661529 2.253068 5.944001 4.351202 0.000000 3.454255 4.496812 3.330696 2.221296 3.232798 2.243445 1.102676 3.385686 3.237821 2.628292 2.703695 4.161278 4.227474 2.753217 0.000000 2.437159 3.633325 2.518896 2.217015 3.221168 2.233022 1.102839 2.849244 3.905461 3.310160 3.476352 4.638640 4.089370 2.546203 1.782525 0.000000 3.505835 2.860863 2.712535 2.666206 2.248798 2.248212 2.666185 1.104804 3.392081 4.209609 3.391481 4.976811 2.724941 2.725360 3.756524 2.674306 0.000000 5.051459 4.097159 4.060705 3.424405 2.226946 2.233819 3.426407 1.101848 2.674638 4.771378 2.671710 5.451664 2.687973 2.696203 4.319420 3.880557 1.804124 0.000000 5.669701 4.888586 4.612047 3.250122 2.337555 3.408453 3.847232 3.393997 1.092961 3.358521 2.209346 3.712429 2.681339 4.350881 4.036113 4.897625 4.389810 3.542365 0.000000 2.748019 3.714240 2.689863 2.167669 3.583074 4.184069 2.817525 4.547623 3.995505 1.106833 4.342588 2.187204 4.044871 5.032838 2.603341 3.244068 4.740212 5.555646 4.387802 0.000000 4.000753 4.248775 3.429491 2.138505 2.879056 3.585921 2.781484 4.050478 2.645990 1.106001 3.131726 2.183671 3.443211 4.540584 2.495396 3.692577 4.642283 4.852491 2.804651 1.777747 0.000000 6.031872 6.019229 5.328093 3.858217 3.413047 2.342589 3.261635 3.392425 2.208106 4.361951 1.093295 5.463701 4.352597 2.682337 3.163810 4.210301 4.390405 3.539420 2.699409 4.997305 3.661890 0.000000 3.317384 2.772735 2.713319 2.923334 3.628265 5.350495 4.384125 4.934188 4.464460 2.207918 5.409637 1.104445 3.329235 6.374571 4.682808 4.782949 5.007067 5.752915 4.585415 2.558397 3.115257 6.283937 0.000000 4.404889 3.446110 3.438126 2.888588 2.916526 4.880291 4.347983 4.461749 3.294767 2.202650 4.479718 1.104776 2.546407 5.977006 4.613300 5.085696 4.897262 5.057968 3.089984 3.114677 2.552857 5.269543 1.784254 0.000000 4.526862 4.355127 4.005474 3.554046 4.223183 5.733896 4.797584 5.677954 4.457524 2.182331 5.381918 1.104665 4.131040 6.768920 4.726250 5.441659 6.035603 6.448047 4.271460 2.520657 2.511161 6.019058 1.783112 1.784750 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,9,8,7,6,5,4,3,1,2/E:(11,12)/CRV:3.3,4.3,11.1,12.1/rA:25O1O1NCCCCCC3CC3CHHHHHHHHHHHHH/rB:;s1s2;s3;s4;;s4s6;s5s6;s5;s4;s6s9;s10;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4464687 0.8774961 0.7467946 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= 4851 NPrTT= 24601 LenC2= 4713 LenP2D= 16869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.68D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.756993422403 -554.820094445517 -0.063101023114 -552.787276171298 2.032818274219 -554.900647718825 -2.113371547527 -555.079021036707 -0.178373317882 -554.819598310701 0.259422726006 -555.076637996934 -0.257039686233 -555.070019643904 0.006618353030 -555.126003381865 -0.055983737961 -555.127523381923 -0.001520000058 -555.127618626785 -0.000095244862 -555.127640492540 -0.000021865755 -555.127645313217 -0.000004820676 -555.127648389905 -0.000003076688 -555.127729695271 -0.000081305366 -555.127729964086 -0.000000268814 -555.127729700473 0.000000263612 -555.127729979599 -0.000000279126 -555.127730045846 -0.000000066247 -555.127730048685 -0.000000002840 -555.127730048779 -0.000000000093 -555.127730048798 -0.000000000020 -555.127730049 22 5.524636467065e+02 -2.807135238986e+03 9.432166467720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178107. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 2.02D+02 9.70D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.36D+02 2.31D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 4.09D-01 7.96D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.60D-04 1.26D-03. 42 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 2.18D-08 1.48D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 1.27D-12 8.45D-08. 1 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.72D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.109 1.212 97.645 -3.286 4.643 97.670 176.029 8.652 167.283 -10.399 29.074 236.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.900S 2018-02-19T10:08:35.000+01:00 -18.80145 -18.80062 -14.19936 -9.97324 -9.92221 -9.92110 -9.91445 -9.91249 -9.91180 -9.91130 -9.90524 -9.89300 -1.10716 -0.95307 -0.82743 -0.74551 -0.68569 -0.66489 -0.64476 -0.60851 -0.57012 -0.52501 -0.50527 -0.48613 -0.47316 -0.46590 -0.44871 -0.43838 -0.42024 -0.39377 -0.38428 -0.37614 -0.35466 -0.34506 -0.32770 -0.32308 -0.31828 -0.31002 -0.30454 -0.29812 -0.29159 -0.26864 -0.24821 -0.23802 -0.22064 -0.12371 -0.04139 0.04241 0.07648 0.09012 0.09249 0.10006 0.10712 0.11443 0.11901 0.12121 0.13600 0.14114 0.15242 0.15599 0.16251 0.16831 0.17340 0.18075 0.18566 0.19191 0.19525 0.21280 0.22067 0.22465 0.24130 0.25234 0.26720 0.27587 0.28359 0.29374 0.30077 0.31840 0.32808 0.33648 0.34584 0.36000 0.37970 0.38334 0.39935 0.41364 0.42147 0.42526 0.44206 0.46094 0.46727 0.50215 0.51486 0.53452 0.53609 0.54754 0.55901 0.56539 0.60198 0.64197 0.64510 0.65322 0.67420 0.69294 0.71700 0.73044 0.76394 0.79647 0.82551 0.87839 0.89530 0.91187 0.93185 0.98658 0.99509 1.01975 1.05545 1.07415 1.08790 1.09725 1.13093 1.14509 1.17198 1.18489 1.20059 1.22720 1.24576 1.28973 1.32504 1.40123 1.41074 1.46154 1.63479 1.71963 22.40876 22.51282 22.57328 22.59479 22.61280 22.65113 22.66092 22.66253 22.69452 31.31825 41.46986 41.54632 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.207067 -0.199975 0.050617 0.390210 -0.327556 -0.203261 -0.547279 -0.538384 -0.233500 -0.451884 -0.218273 -0.706534 0.304855 0.244759 0.233240 0.262594 0.238218 0.257253 0.249187 0.242681 0.229422 0.245691 0.236876 0.226262 0.221850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.207067 -0.199975 0.050617 0.390210 -0.022701 0.041498 -0.051445 -0.042914 0.015687 0.020218 0.027418 -0.021547 0.00000 1.23395699e+00 8.98496251e-01 -4.31972015e-01 1.08109404e+02 1.21156550e+00 9.76446411e+01 -3.28618142e+00 4.64278695e+00 9.76697272e+01 -26.3735 -17.9603 -0.0007 -0.0005 -0.0003 6.7820 42.4381 86.6493 131.1628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1247 86.5638 131.1316 157.7761 202.8065 217.9251 287.4089 328.4556 354.7310 377.7318 425.7263 485.5793 495.1530 528.9094 659.9489 681.4989 714.9965 728.9483 766.5864 775.7625 811.7296 825.0953 857.5444 904.6464 923.5316 932.5262 944.0230 953.2067 960.2017 997.8000 1008.9123 1041.4935 1069.1843 1088.4650 1099.7209 1121.3944 1133.0002 1170.7309 1180.7615 1211.2725 1224.4035 1236.4383 1261.6952 1268.8951 1277.3161 1292.1777 1320.4695 1329.4358 1389.1647 1404.2936 1460.6943 1472.4302 1480.3218 1482.2696 1482.8838 1582.3111 2988.6987 2996.4105 3021.3527 3029.1802 3049.6315 3082.7288 3088.1759 3089.3786 3093.6315 3100.6838 3125.1580 3157.6139 3190.3016 10.9509 2.5374 3.3469 3.7882 1.4359 2.9450 2.5634 3.6803 3.2610 2.2797 3.5105 2.1740 3.2966 3.3284 4.0999 4.1286 2.8009 1.6769 4.1042 3.2517 2.4935 2.1956 2.1369 2.3571 1.6436 1.8382 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