Gaussian 09 GINC-KIMIK2025 CBGUSER 000155730 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.17269999999985 -1 1 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18795.inp" -scrdir="/scratch/" chk=000155730.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 000155730 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 12 3 10 12 18 19 8 9 12 9 11 14 8 11 15 22 23 13 20 21 24 16 17 25 26 27 28 29 30 18 31 19 32 33 34 1.2394 1.384 1.4544 1.3923 1.352 1.3519 1.3947 1.395 1.4547 1.3949 1.3948 1.4913 1.3949 1.3949 1.4915 1.0879 1.0877 1.5014 1.0982 1.0993 1.0876 1.3851 1.3853 1.0945 1.0953 1.0954 1.0953 1.0954 1.0944 1.3856 1.0843 1.3856 1.0841 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 10 18 8 8 9 9 9 11 8 8 11 5 5 7 5 5 6 3 3 3 13 13 20 6 6 7 1 1 3 10 10 16 6 6 6 25 25 26 7 7 7 28 28 29 13 13 18 13 13 19 4 4 16 4 4 17 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 12 19 9 12 12 11 14 14 11 15 15 7 22 22 6 23 23 13 20 21 20 21 21 7 24 24 3 5 5 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 16 33 33 17 34 34 112.4854 123.76 123.7546 116.3618 119.996 119.9916 120.0124 119.9926 120.0105 119.9969 119.9939 120.0075 119.9986 120.0059 119.9499 120.044 120.0034 119.9301 120.0663 111.9687 108.2126 110.9359 109.093 110.9629 105.4012 120.0082 119.9995 119.9919 125.0116 117.2627 117.7257 119.7561 119.744 120.4998 110.0634 111.1632 111.1484 108.6823 108.7063 106.9757 111.1473 111.1589 110.0625 106.9683 108.709 108.6936 117.529 122.1103 120.3601 117.5203 122.1145 120.3651 124.0411 115.1744 120.7845 124.0479 115.1734 120.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 12 12 12 2 2 10 10 19 19 18 18 9 9 12 12 8 8 12 12 8 8 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 11 11 15 15 8 8 15 15 8 8 8 11 11 11 3 3 20 20 21 21 10 10 17 17 10 10 16 16 13 13 31 31 13 13 32 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 12 12 12 12 18 18 19 19 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 20 21 13 20 21 1 5 1 5 16 33 17 34 7 22 7 22 6 23 6 23 1 3 1 3 5 23 5 23 7 24 7 24 25 26 27 25 26 27 5 22 5 22 6 24 6 24 28 29 30 28 29 30 16 17 16 17 16 17 18 31 18 31 19 32 19 32 4 33 4 33 4 34 4 34 -89.9913 149.7409 34.576 90.0111 -30.2567 -145.4216 179.9924 -0.0358 -0.0103 179.9616 -0.0012 179.9151 -0.0015 -179.9608 0.0047 179.8391 -179.9843 -0.1498 0.0006 -179.8485 179.9896 0.1405 89.9765 -89.9975 -90.0124 90.0135 -0.0093 179.8396 179.9948 -0.1563 0.0126 -179.7669 -179.9915 0.229 90.2933 -30.1755 -149.2174 -89.7026 149.8285 30.7867 -0.0014 -179.8356 -179.9915 0.1742 -0.0073 179.7722 179.9829 -0.2376 149.3284 30.2993 -90.1803 -30.6618 -149.6908 89.8296 90.0015 -90.0802 -150.2453 29.673 -34.5508 145.3675 179.9242 0.2044 0.0065 -179.7133 -179.9266 -0.0597 -0.0088 179.858 -0.0013 -179.9131 179.7236 -0.1883 0.0064 179.9636 -179.8629 0.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9096 LenP2D= 29344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00625 0.00747 0.00771 0.00885 0.01330 0.01624 0.01656 0.01674 0.01827 0.01975 0.02148 0.02156 0.02169 0.02170 0.02185 0.02275 0.02284 0.02293 0.02299 0.02324 0.02328 0.02581 0.02675 0.03478 0.05907 0.06239 0.07182 0.07215 0.07272 0.07315 0.09289 0.12922 0.14995 0.15529 0.15934 0.15983 0.15994 0.16001 0.16001 0.16001 0.16017 0.16033 0.16078 0.16088 0.16192 0.18060 0.20572 0.22249 0.23001 0.23366 0.23520 0.23605 0.24031 0.24333 0.24949 0.25009 0.25075 0.25698 0.28496 0.31316 0.33308 0.33639 0.33902 0.34184 0.34198 0.34202 0.34219 0.34308 0.34402 0.34558 0.34934 0.35073 0.35110 0.35377 0.35472 0.35498 0.35751 0.36523 0.38870 0.42043 0.42521 0.44062 0.45758 0.46110 0.46437 0.46537 0.47156 0.47432 0.48150 0.49612 0.51272 0.53882 0.55265 0.73054 0.84780 RFO step: Lambda=-4.19988438D-08. 1 2 3 0.00137852 0.00000117 0.00000000 0.00000101 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.48144 2.60635 2.83469 2.62574 2.58882 2.59436 2.69533 2.69320 2.82420 2.67738 2.67857 2.87859 2.66510 2.68600 2.87838 2.07219 2.07117 2.85893 2.08509 2.08567 2.07895 2.68560 2.68476 2.09516 2.08823 2.09078 2.09108 2.08828 2.09567 2.66789 2.06901 2.66608 2.06887 2.07480 2.07391 2.00094 2.24704 2.03439 2.02601 2.07027 2.02688 2.18603 2.08690 2.09394 2.10226 2.07348 2.10689 2.10269 2.12108 2.03860 2.12350 2.10431 2.04320 2.13567 1.92315 1.88517 1.83179 1.92979 1.94480 1.94588 2.11028 2.08728 2.08563 2.08928 2.10484 2.08879 2.11247 2.12334 2.04603 1.94004 1.93797 1.94885 1.86700 1.87577 1.89092 1.94680 1.94018 1.94259 1.88796 1.87203 1.87090 2.08387 2.09113 2.10803 2.08276 2.07951 2.12030 2.16318 2.01533 2.10467 2.16400 2.01459 2.10459 -1.52025 2.65326 0.57544 1.58173 -0.52795 -2.60577 3.08291 -0.08349 -0.01251 3.10428 0.02063 -3.12298 -0.01401 3.12483 0.00094 -3.13796 3.13788 -0.00102 -0.00027 3.14133 -3.13675 0.00485 0.00230 -3.11426 3.13890 0.02233 0.00481 -3.13680 -3.12200 0.01958 -0.01011 3.13110 3.11662 -0.02535 1.45038 -0.62584 -2.73826 -1.67629 2.53067 0.41825 -0.00607 3.13271 3.11851 -0.02591 0.01068 -3.13053 -3.11393 0.02804 2.61724 0.50848 -1.57580 -0.54166 -2.65042 1.54849 1.43987 -1.64452 -2.76058 0.43822 -0.58616 2.61264 -3.11164 0.01195 -0.02480 3.09878 3.11731 0.01248 0.03084 -3.07399 -0.00121 -3.14069 -3.12462 0.01909 -0.01186 3.13262 3.09208 -0.04663 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00008 0.00023 -0.00006 0.00004 -0.00011 -0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00011 -0.00009 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00011 0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00040 -0.00037 -0.00030 -0.00006 -0.00004 0.00004 0.00006 -0.00001 -0.00033 -0.00041 0.00003 0.00009 -0.00002 0.00004 0.00000 0.00004 0.00002 0.00005 -0.00002 -0.00006 -0.00004 -0.00008 0.00027 0.00034 0.00029 0.00036 0.00002 0.00006 -0.00004 0.00000 0.00000 -0.00003 0.00006 0.00003 -0.00057 -0.00058 -0.00054 -0.00063 -0.00064 -0.00061 0.00002 -0.00002 -0.00003 -0.00006 -0.00002 0.00002 0.00002 0.00006 -0.00066 -0.00067 -0.00068 -0.00071 -0.00071 -0.00072 0.00101 0.00095 0.00102 0.00096 0.00084 0.00078 -0.00007 -0.00010 -0.00001 -0.00004 0.00008 0.00014 0.00002 0.00008 -0.00001 -0.00008 0.00002 -0.00005 0.00000 -0.00007 -0.00007 -0.00013 0.00010 0.00002 0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00009 0.00001 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00005 -0.00001 0.00006 -0.00003 -0.00013 0.00014 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00038 0.00036 0.00036 0.00009 0.00008 0.00007 -0.00019 -0.00028 0.00015 0.00005 -0.00013 -0.00001 -0.00003 0.00005 -0.00011 -0.00013 -0.00014 -0.00015 0.00008 0.00002 0.00011 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0.00000 -0.00008 0.00007 0.00011 -0.00014 0.00004 -0.00001 0.00003 -0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00002 0.00005 -0.00003 -0.00024 0.00026 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00004 0.00011 -0.00013 -0.00030 -0.00018 -0.00035 -0.00010 0.00007 -0.00005 0.00010 -0.00011 -0.00009 -0.00012 -0.00010 0.00006 -0.00004 0.00008 -0.00002 0.00029 0.00046 0.00028 0.00045 -0.00001 0.00010 -0.00003 0.00008 0.00000 0.00001 0.00002 0.00003 -0.00249 -0.00244 -0.00245 -0.00251 -0.00246 -0.00247 0.00010 0.00008 0.00009 0.00007 -0.00004 -0.00005 -0.00004 -0.00005 -0.00228 -0.00228 -0.00231 -0.00228 -0.00228 -0.00232 0.00127 0.00117 0.00129 0.00119 0.00120 0.00110 -0.00014 -0.00008 -0.00004 0.00001 0.00001 0.00035 -0.00009 0.00025 0.00015 -0.00004 0.00009 -0.00009 0.00015 0.00000 -0.00021 -0.00036 2.48160 2.60639 2.83468 2.62566 2.58880 2.59437 2.69534 2.69313 2.82421 2.67743 2.67854 2.87857 2.66508 2.68603 2.87837 2.07219 2.07116 2.85899 2.08510 2.08567 2.07895 2.68558 2.68481 2.09515 2.08825 2.09077 2.09109 2.08826 2.09568 2.66789 2.06901 2.66607 2.06887 2.07480 2.07391 2.00092 2.24701 2.03444 2.02603 2.07030 2.02686 2.18602 2.08689 2.09390 2.10230 2.07347 2.10693 2.10265 2.12107 2.03862 2.12349 2.10431 2.04328 2.13559 1.92336 1.88513 1.83174 1.92969 1.94481 1.94586 2.11029 2.08728 2.08562 2.08928 2.10477 2.08887 2.11259 2.12319 2.04607 1.94003 1.93801 1.94885 1.86695 1.87581 1.89091 1.94681 1.94017 1.94261 1.88796 1.87199 1.87093 2.08385 2.09111 2.10808 2.08273 2.07928 2.12056 2.16319 2.01531 2.10468 2.16400 2.01459 2.10460 -1.52027 2.65325 0.57550 1.58175 -0.52791 -2.60566 3.08278 -0.08378 -0.01269 3.10393 0.02053 -3.12291 -0.01406 3.12493 0.00083 -3.13805 3.13776 -0.00112 -0.00021 3.14129 -3.13667 0.00483 0.00260 -3.11380 3.13917 0.02278 0.00479 -3.13670 -3.12203 0.01966 -0.01011 3.13111 3.11664 -0.02532 1.44789 -0.62829 -2.74072 -1.67880 2.52821 0.41578 -0.00597 3.13278 3.11860 -0.02583 0.01064 -3.13059 -3.11397 0.02799 2.61497 0.50620 -1.57812 -0.54394 -2.65270 1.54617 1.44114 -1.64335 -2.75928 0.43941 -0.58496 2.61374 -3.11177 0.01187 -0.02485 3.09879 3.11731 0.01283 0.03074 -3.07374 -0.00107 -3.14073 -3.12453 0.01900 -0.01171 3.13262 3.09186 -0.04699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.005842 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.582798e-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 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 13 13 14 14 14 15 15 15 16 16 17 17 18 19 12 3 10 12 18 19 8 9 12 9 11 14 8 11 15 22 23 13 20 21 24 16 17 25 26 27 28 29 30 18 31 19 32 33 34 1.3131 1.3792 1.5001 1.3895 1.3699 1.3729 1.4263 1.4252 1.4945 1.4168 1.4174 1.5233 1.4103 1.4214 1.5232 1.0966 1.096 1.5129 1.1034 1.1037 1.1001 1.4212 1.4207 1.1087 1.105 1.1064 1.1066 1.1051 1.109 1.4118 1.0949 1.4108 1.0948 1.0979 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 10 18 8 8 9 9 9 11 8 8 11 5 5 7 5 5 6 3 3 3 13 13 20 6 6 7 1 1 3 10 10 16 6 6 6 25 25 26 7 7 7 28 28 29 13 13 18 13 13 19 4 4 16 4 4 17 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 12 12 19 9 12 12 11 14 14 11 15 15 7 22 22 6 23 23 13 20 21 20 21 21 7 24 24 3 5 5 16 17 17 25 26 27 26 27 27 28 29 30 29 30 30 18 31 31 19 32 32 16 33 33 17 34 34 114.6455 128.7459 116.5618 116.0817 118.618 116.1314 125.2501 119.5704 119.9737 120.4504 118.8017 120.716 120.475 121.5287 116.8034 121.6677 120.5683 117.0668 122.3649 110.1883 108.0122 104.954 110.5687 111.4291 111.4906 120.9102 119.5921 119.4977 119.7069 120.5985 119.6791 121.0357 121.6584 117.229 111.156 111.0377 111.6612 106.9712 107.4735 108.3415 111.5435 111.1642 111.3022 108.1721 107.2592 107.1948 119.3972 119.8132 120.7814 119.3336 119.1474 121.4844 123.9413 115.47 120.5886 123.9879 115.4277 120.5842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 12 12 12 2 2 10 10 19 19 18 18 9 9 12 12 8 8 12 12 8 8 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 11 11 15 15 8 8 15 15 8 8 8 11 11 11 3 3 20 20 21 21 10 10 17 17 10 10 16 16 13 13 31 31 13 13 32 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 10 10 10 10 10 10 12 12 12 12 18 18 19 19 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 20 21 13 20 21 1 5 1 5 16 33 17 34 7 22 7 22 6 23 6 23 1 3 1 3 5 23 5 23 7 24 7 24 25 26 27 25 26 27 5 22 5 22 6 24 6 24 28 29 30 28 29 30 16 17 16 17 16 17 18 31 18 31 19 32 19 32 4 33 4 33 4 34 4 -87.1037 152.0206 32.9703 90.6264 -30.2493 -149.2996 176.6378 -4.7834 -0.7167 177.8622 1.1821 -178.9336 -0.8027 179.0396 0.054 -179.792 179.7875 -0.0585 -0.0155 179.9851 -179.7226 0.2781 0.1319 -178.4341 179.8455 1.2795 0.2754 -179.7253 -178.8772 1.1221 -0.5794 179.3989 178.569 -1.4527 83.1007 -35.8581 -156.8909 -96.0443 144.9969 23.9641 -0.3476 179.4908 178.6772 -1.4843 0.612 -179.3663 -178.4153 1.6064 149.9569 29.1336 -90.2868 -31.0345 -151.8579 88.7217 82.4983 -94.2239 -158.1695 25.1083 -33.5843 149.6935 -178.2836 0.6848 -1.4212 177.5472 178.6084 0.7151 1.7669 -176.1264 -0.0696 -179.9482 -179.0277 1.0936 -0.6796 179.4858 177.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597447 0.000000 2.335534 1.383991 0.000000 5.709865 5.505814 5.015889 0.000000 2.303047 2.841486 2.437041 6.685649 0.000000 4.427864 4.466139 4.536203 7.905140 2.416105 0.000000 4.427314 4.466143 4.535807 9.037541 2.415942 2.416027 0.000000 3.173041 3.468589 3.288748 7.963555 1.394721 2.789750 1.394886 0.000000 3.173776 3.468663 3.289343 6.650856 1.394974 1.394856 2.789691 2.415898 0.000000 2.917983 2.360172 1.454416 4.286137 3.809573 5.933489 5.932720 4.626482 4.627516 0.000000 4.936465 4.889115 5.045118 9.011755 2.789668 1.394817 1.394855 2.415912 2.415838 6.488211 0.000000 1.239405 2.448581 1.392292 5.642211 1.454695 3.747253 3.746940 2.467745 2.468221 2.510797 4.244363 0.000000 3.573272 3.170583 2.450193 2.784711 4.571442 6.369474 6.876562 5.650906 5.021621 1.501426 7.183616 3.325942 0.000000 5.575860 5.528323 5.672774 8.269363 3.781942 1.491312 3.781724 4.281062 2.500091 6.997852 2.499888 4.967706 7.181465 0.000000 5.575135 5.528377 5.672215 10.396235 3.781893 3.781905 1.491496 2.500240 4.281186 6.996591 2.500103 4.967366 8.091528 4.999049 0.000000 4.819604 3.461228 3.276315 2.417677 5.402659 6.918490 7.593582 6.476468 5.670003 2.497387 7.785983 4.356004 1.385072 7.577362 8.814103 0.000000 3.479676 4.258801 3.276974 2.417689 4.936203 6.641291 7.341576 6.121572 5.261408 2.497393 7.563959 3.662365 1.385259 7.351122 8.619838 2.405196 0.000000 5.716663 4.693602 4.482958 1.351999 6.383778 7.649768 8.632235 7.572167 6.429839 3.753473 8.666284 5.386752 2.369052 8.095467 9.931578 1.385609 2.728792 0.000000 4.696461 5.283096 4.483356 1.351945 6.012068 7.411297 8.421346 7.284632 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3.421111 1.094800 3.858272 2.191435 2.485191 3.758130 4.703273 5.838771 8.445844 8.453840 8.390234 9.222934 8.436129 7.133726 7.520863 4.337153 0.000000 6.550277 5.238038 5.310066 2.091854 7.192940 8.599146 9.365867 8.271924 7.396150 4.736194 9.504248 6.223933 3.447543 9.130697 10.575817 2.185440 3.862042 1.097936 3.305824 5.568287 4.848352 8.362348 6.773807 10.471877 8.826408 8.950478 10.232484 11.502702 10.764157 10.576062 2.530876 4.955317 0.000000 4.973885 6.297640 5.433042 2.093582 6.620648 8.697286 8.294773 7.076475 7.538148 4.741767 9.029314 5.500709 3.445333 9.790566 9.038839 3.859597 2.184142 3.304540 1.097468 4.811240 5.553614 6.635223 7.477129 10.026207 9.682012 9.956320 10.765952 10.123761 8.893621 8.892936 4.953425 2.541404 4.176602 0.000000 0.7278662 0.1807509 0.1639491 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9072 LenP2D= 29130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.991910135667 -838.920344567142 0.071565568524 -838.833808693340 0.086535873802 -836.728788726754 2.105019966586 -836.728808735801 -0.000020009047 -835.440778939480 1.288029796321 -834.833396417794 0.607382521686 -819.329365299308 15.504031118486 -838.979342985916 -19.649977686608 -838.596258507237 0.383084478679 -839.316498265739 -0.720239758502 -839.343025211079 -0.026526945341 -839.426982746838 -0.083957535759 -839.431579922516 -0.004597175678 -839.433115650085 -0.001535727569 -839.433186172831 -0.000070522746 -839.433241025368 -0.000054852537 -839.433243283899 -0.000002258531 -839.433244112008 -0.000000828109 -839.433244249808 -0.000000137800 -839.433244276208 -0.000000026400 -839.433244277230 -0.000000001022 -839.433244277394 -0.000000000165 -839.433244277434 -0.000000000040 -839.433244277459 -0.000000000024 -839.433244277 25 8.367309409736e+02 -4.630213373812e+03 1.627181642747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45151920e+00 2.30555485e-01 1.49882290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029141956 -0.015295069 0.083287790 0.007475201 0.005738350 -0.010236145 0.017231211 0.003808604 -0.008254235 -0.013987603 0.012876202 -0.002886623 0.003889099 0.001315960 -0.019862891 -0.001337736 0.009287690 -0.000048986 0.005878795 -0.007462201 -0.000500758 0.002392415 -0.003605145 0.001892593 -0.001571638 0.004034215 0.002179111 -0.007602870 -0.013969974 0.020492672 0.003851249 0.001433234 -0.001035273 -0.019947931 -0.004331848 -0.062852316 0.027430248 -0.031875917 -0.000017380 0.000135503 0.008235278 -0.003953209 0.005816638 -0.005324612 -0.004214413 -0.003994612 0.003418661 -0.017377908 -0.002950922 0.004296143 0.014645449 -0.010888622 0.011514772 -0.009042371 -0.006700702 0.009749057 0.015109465 -0.000411706 -0.001463854 0.009811108 0.007188641 0.002240590 -0.008240023 -0.002039457 -0.005463082 -0.001430873 -0.005436017 0.002252438 -0.001352773 0.006490774 0.002808154 -0.002916191 0.002088134 0.007241683 0.006157232 -0.005329038 0.003837395 0.000194145 0.006277348 0.002931382 -0.002636798 0.006498395 0.002538540 -0.002667560 -0.000955665 -0.006595921 -0.000156229 0.006827578 -0.003857706 0.005953386 0.003924050 -0.003536701 -0.004274112 0.005818672 -0.003254044 0.003753731 -0.004382109 0.003271746 -0.007792938 -0.002535370 0.003205978 0.008273321 0.083287790 0.013607134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.474292401740 -839.474442722923 -0.000150321183 -839.474413838109 0.000028884814 -839.474443419124 -0.000029581015 -839.474530938321 -0.000087519198 -839.474529980952 0.000000957369 -839.474531008061 -0.000001027109 -839.474531200311 -0.000000192250 -839.474531310459 -0.000000110148 -839.474531310837 -0.000000000377 -839.474531311321 -0.000000000484 -839.474531311333 -0.000000000012 -839.474531311331 0.000000000002 -839.474531311 13 8.353633642505e+02 -4.592395551424e+03 1.609082224965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.566167 -18.560637 -13.921138 -13.883686 -9.826949 -9.822308 -9.820434 -9.808535 -9.798924 -9.795470 -9.793221 -9.793141 -9.791658 -9.790956 -9.787001 -9.779355 -9.778681 -9.766818 -9.759820 -0.799534 -0.744938 -0.740485 -0.652974 -0.629593 -0.589735 -0.579767 -0.574170 -0.568881 -0.517592 -0.504912 -0.490805 -0.453008 -0.439488 -0.417068 -0.391853 -0.353232 -0.330021 -0.324278 -0.311280 -0.303409 -0.301434 -0.283756 -0.269679 -0.266917 -0.261374 -0.258135 -0.254246 -0.245320 -0.238326 -0.233887 -0.231431 -0.221186 -0.214658 -0.201556 -0.200049 -0.185625 -0.170228 -0.168054 -0.162996 -0.133019 -0.124307 -0.114874 -0.092405 -0.087012 -0.082367 -0.053154 -0.021733 0.014407 0.055015 0.067663 0.075037 0.093980 0.160092 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-0.22347 0.12660 0.22721 -0.07562 -0.07925 0.05917 -0.00921 0.07169 0.00162 -0.00076 0.00072 -0.03843 0.06947 -0.01797 0.00211 0.00398 -0.00230 -0.00072 -0.12376 -0.03427 0.00457 0.00848 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13248 0.85930 0.95816 0.87623 1.26490 1.03507 1.08190 0.47941 0.33763 0.39702 1.13270 0.85907 0.96797 0.95409 1.28565 0.94400 1.06361 0.50035 0.33326 0.42208 1.15943 0.83077 0.84810 0.69858 0.96295 0.98037 1.03783 0.14493 0.16818 0.23363 1.15979 0.83036 0.89042 0.73854 0.95478 0.93466 1.02325 0.27778 0.10372 0.12707 1.17440 0.81384 0.75662 0.45118 0.88929 0.86341 0.83727 -0.03230 -0.03474 0.03152 1.17441 0.81401 0.75457 0.37753 0.91297 0.83928 0.82233 -0.22906 0.01041 0.03449 1.17440 0.81404 0.75433 0.37246 0.89984 0.85531 0.82373 -0.17100 -0.06574 0.05610 1.17437 0.81393 0.74720 0.59407 0.89848 0.87839 0.83805 0.12426 0.26256 0.25193 1.17438 0.81387 0.74798 0.61716 0.91838 0.85185 0.84236 0.13982 0.19546 0.26344 1.17429 0.81410 0.73228 0.70211 0.79964 0.92569 0.92853 0.08931 0.19220 0.19549 1.17437 0.81401 0.74555 0.55980 0.90383 0.86593 0.84832 0.27146 0.20933 0.21932 1.17441 0.81405 0.77278 0.27087 0.87411 0.83211 0.81180 0.05186 0.11624 0.12138 1.17447 0.81397 0.76621 0.35766 0.79692 0.85941 0.90406 0.07855 -0.06649 -0.16765 1.17422 0.81430 0.72408 0.72780 0.91454 0.89670 0.90850 0.23995 0.20463 0.23192 1.17423 0.81430 0.72431 0.72566 0.90080 0.91387 0.90426 0.21753 0.24263 0.21543 1.17439 0.81405 0.75408 0.53796 0.82130 0.86760 0.92542 0.13890 0.09253 0.20868 1.17440 0.81402 0.75556 0.54932 0.83022 0.88303 0.89924 0.16025 0.24999 0.00842 1.17443 0.81420 0.76518 0.48668 0.83879 0.88142 0.85898 0.22219 0.18607 0.12304 1.17443 0.81419 0.76423 0.49309 0.81612 0.82994 0.93390 0.20906 0.14253 0.18066 0.50601 0.27201 0.51212 0.27859 0.50959 0.21618 0.49862 0.17560 0.51899 0.26785 0.50918 0.27153 0.51072 0.26231 0.51272 0.28916 0.51211 0.28538 0.51137 0.26732 0.50932 0.27306 0.51281 0.23932 0.50905 0.21821 0.51937 0.27063 0.51925 0.26836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.422087 -0.462777 -0.064791 -0.040380 0.249523 0.489054 0.486530 -0.583243 -0.564700 -0.553622 -0.611911 0.160382 0.482887 -0.836639 -0.833012 -0.334914 -0.324437 -0.350968 -0.358144 0.221980 0.209282 0.274235 0.325778 0.213159 0.219283 0.226971 0.198125 0.202505 0.221311 0.217617 0.247871 0.272743 0.210001 0.212387 -1.00000 1.17825669e+00 1.20523277e-01 8.77174460e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9948 0.3063 0.2230 3.0187 -150.9297 -122.5039 -126.7305 5.9488 13.2414 -0.6887 -17.5416 10.8841 6.6575 5.9488 13.2414 -0.6887 113.9593 9.4193 27.6414 -9.0908 -18.4653 -59.1843 16.6825 -19.9006 0.4120 13.4217 -8222.2742 -1095.8252 -1218.5005 -27.2747 715.4333 -135.6258 222.1088 356.5522 198.9782 -1395.7864 -1571.2342 -384.4805 -35.8411 123.8752 23.1357 0 -839.4745313 4.152E-9 1.566E-5 -13.0417858,8.0920641,4.9497217,4.42279,9.8446623,-0.5120529 C01 [X(C15H15N2O2)] 1.2526765 0.1347962 -0.0394188 @ -0.000005879 -0.000035394 0.000018979 -0.000010018 0.000021242 -0.000011925 0.000014716 -0.000035706 0.000014856 0.000004123 0.000010234 -0.000011243 -0.000005956 0.000014463 -0.000012195 0.000032918 -0.000000411 0.000007751 -0.000016067 -0.000014620 0.000005452 0.000026484 -0.000015427 -0.000001089 -0.000013475 0.000006411 0.000020210 -0.000003940 -0.000021134 -0.000023406 -0.000004599 0.000009436 -0.000015924 0.000027810 0.000049651 -0.000029566 -0.000020361 0.000034111 0.000024068 0.000002650 -0.000007018 0.000006890 -0.000002528 -0.000006169 -0.000008702 0.000006283 0.000018532 -0.000027346 -0.000036309 -0.000030403 0.000045751 -0.000011133 -0.000021846 0.000019091 0.000021928 0.000003783 -0.000013508 -0.000006384 0.000009058 -0.000003722 0.000007900 -0.000002106 0.000005493 -0.000001819 0.000004698 0.000003323 -0.000010343 0.000002539 -0.000002910 -0.000002475 0.000002206 0.000001684 -0.000015948 -0.000005772 -0.000007179 0.000006987 0.000000851 -0.000006265 -0.000002710 0.000007143 0.000011637 -0.000002085 -0.000008893 -0.000004927 -0.000005845 0.000006864 0.000003664 0.000011425 0.000006020 -0.000003415 0.000005148 -0.000009204 0.000010745 0.000011057 0.000009101 -0.000015658 0.000003106 0.000000299 0.000002443 -0.000004661 -0.000002538 -0.000003057 240.17269999999985 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000155730 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 -1 1 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31348.inp" -scrdir="/scratch/" chk=000155730-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000155730 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000041 0.104501 0.029722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.4754063132 220 516 220 68 68 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.652034 0.000000 2.337372 1.379222 0.000000 5.551119 5.530204 5.083752 0.000000 2.440425 3.002579 2.494112 6.712499 0.000000 4.907542 4.170296 4.419998 8.506335 2.468255 0.000000 4.204675 5.385293 4.962737 8.706792 2.475294 2.469676 0.000000 2.795136 4.419767 3.753332 7.524037 1.426306 2.829055 1.410308 0.000000 3.765090 2.830826 3.005457 7.289684 1.425179 1.416810 2.846827 2.452084 0.000000 2.718484 2.424439 1.500056 4.388616 3.848300 5.915023 6.250499 4.934166 4.502850 0.000000 5.073203 5.270264 5.217534 9.142155 2.841113 1.417437 1.421369 2.437372 2.449200 6.651856 0.000000 1.313120 2.496346 1.389482 5.618983 1.494501 3.873637 3.799338 2.479020 2.592920 2.458631 4.332165 0.000000 3.341372 3.186497 2.470899 2.876073 4.587969 6.618027 6.901286 5.594454 5.240971 1.512878 7.331380 3.253832 0.000000 6.283412 4.783204 5.395672 9.342353 3.861378 1.523287 3.864888 4.352201 2.546419 6.882337 2.553041 5.139295 7.556966 0.000000 5.122912 6.848279 6.297224 9.716274 3.871093 3.864200 1.523176 2.550198 4.369811 7.471387 2.556631 5.024009 8.064359 5.107743 0.000000 4.620015 3.421048 3.263895 2.455528 5.415275 7.099949 7.754231 6.551824 5.765747 2.554506 7.982556 4.276073 1.421160 7.809198 9.004766 0.000000 3.282082 4.333411 3.376805 2.457793 4.967745 7.162733 7.003641 5.674715 5.865866 2.561921 7.648979 3.650914 1.420715 8.254219 7.966987 2.426059 0.000000 5.538216 4.666489 4.500765 1.369942 6.396267 8.021405 8.580768 7.418126 6.765090 3.841468 8.840384 5.327543 2.445922 8.708433 9.748712 1.411784 2.764570 0.000000 4.532293 5.345786 4.580938 1.372877 6.041011 8.078940 7.941716 6.692532 6.850710 3.844754 8.557273 4.862950 2.443920 9.097903 8.844164 2.762595 1.410829 2.327078 0.000000 2.310841 3.291611 2.119249 4.896238 4.004976 6.275054 6.227620 4.852076 4.910351 1.103382 6.824169 2.541026 2.163145 7.387626 7.305415 3.437943 2.696205 4.593039 4.088250 0.000000 3.701129 2.456664 2.079119 4.905573 4.523438 6.337679 6.966527 5.717344 4.935477 1.103692 7.217969 3.278774 2.174172 7.132572 8.258086 2.733160 3.427578 4.117006 4.586216 1.824242 0.000000 2.364058 4.927979 3.990918 7.365794 2.155762 3.924874 2.194351 1.096554 3.427779 4.905396 3.446768 2.604422 5.500929 5.447955 2.789635 6.614859 5.352977 7.424399 6.377744 4.612360 5.792552 0.000000 4.097567 2.023521 2.662807 6.942670 2.157291 2.207057 3.942065 3.429408 1.096013 4.119340 3.459143 2.797154 4.856367 2.792547 5.464986 5.177505 5.707058 6.237473 6.669051 4.725263 4.358021 4.303860 0.000000 6.143077 6.274346 6.299706 10.143465 3.941226 2.181634 2.184142 3.434188 3.444737 7.744487 1.100134 5.431937 8.412129 2.756004 2.758706 9.022170 8.716289 9.846459 9.583256 7.919409 8.286670 4.361697 4.373201 0.000000 6.685007 5.015863 5.710927 9.124690 4.325206 2.183739 4.393602 4.853492 3.032187 7.170245 3.131659 5.530962 7.642139 1.108713 5.592646 7.741296 8.307460 8.497865 9.000899 7.777925 7.448467 5.927074 3.145988 3.271511 0.000000 6.433456 4.402275 5.212096 9.346775 4.121197 2.179464 4.602674 4.865948 2.724638 6.641488 3.403269 5.205889 7.414671 1.105042 5.933903 7.585623 8.276253 8.576649 9.172454 7.207629 6.723557 5.935119 2.586405 3.715599 1.779212 0.000000 7.070215 5.816739 6.367193 10.402061 4.635685 2.188307 4.106134 4.873804 3.442697 7.857787 2.697540 6.000688 8.589538 1.106391 5.117158 8.894005 9.246198 9.799300 10.111533 8.289301 8.110422 5.957043 3.817347 2.468724 1.786057 1.792953 0.000000 6.074930 7.525051 7.093099 10.737101 4.627918 4.121563 2.186861 3.422241 4.890095 8.327791 2.724660 5.881419 9.007442 5.144972 1.106552 9.914825 8.992624 10.705303 9.897665 8.178291 9.041939 3.779364 5.972940 2.518446 5.699572 5.990197 4.916333 0.000000 4.868100 7.105089 6.371132 9.754289 4.116213 4.620992 2.180977 2.707790 4.886053 7.392816 3.431401 5.026768 8.029743 5.962112 1.105069 9.099590 7.832972 9.864671 8.763811 7.066295 8.211903 2.536156 5.954615 3.756884 6.516919 6.688488 6.021495 1.791189 0.000000 5.514510 7.299549 6.743467 9.637349 4.373399 4.357215 2.185683 3.090895 4.871467 7.888724 3.085106 5.470646 8.290499 5.534241 1.108980 9.175424 8.064910 9.774694 8.790132 7.768983 8.746198 3.237721 5.944859 3.187507 5.820354 6.456930 5.574625 1.783949 1.782017 0.000000 5.107930 3.051354 3.303554 3.435900 5.550990 6.982242 7.954824 6.822090 5.664538 2.767290 8.013169 4.531165 2.183034 7.517503 9.303933 1.094873 3.425981 2.184942 3.856824 3.789923 2.553986 7.026941 4.904570 9.027280 7.459107 7.155375 8.608482 10.138636 9.465802 9.549779 0.000000 2.653941 4.668445 3.480344 3.442858 4.717020 7.069880 6.566007 5.203663 5.820023 2.767952 7.381486 3.390150 2.175352 8.299463 7.394305 3.421110 1.094800 3.858272 2.191435 2.485191 3.758131 4.703273 5.838770 8.445843 8.453840 8.390234 9.222934 8.436128 7.133726 7.520863 4.337153 0.000000 6.550278 5.238038 5.310066 2.091854 7.192940 8.599146 9.365867 8.271924 7.396150 4.736194 9.504248 6.223934 3.447544 9.130698 10.575817 2.185440 3.862043 1.097937 3.305825 5.568287 4.848353 8.362348 6.773807 10.471877 8.826408 8.950478 10.232484 11.502702 10.764158 10.576061 2.530876 4.955317 0.000000 4.973885 6.297640 5.433042 2.093582 6.620647 8.697286 8.294773 7.076474 7.538147 4.741766 9.029314 5.500709 3.445333 9.790566 9.038839 3.859596 2.184141 3.304540 1.097467 4.811240 5.553614 6.635223 7.477128 10.026207 9.682012 9.956320 10.765952 10.123761 8.893621 8.892935 4.953425 2.541404 4.176602 0.000000 C15H15N2O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:14,15,16,17,18,19,11,9,8,10,6,7,13,5,12,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1,19.1/rA:34O1O1NN2C3C3C3C3C3CC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;;;;;s5s7;s5s6;s3;s6s7;s1s3s5;s10;s6;s7;s13;s13;s4s16;s4s17;s10;s10;s8;s9;s11;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7278661 0.1807509 0.1639491 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= 10440 NPrTT= 53745 LenC2= 9072 LenP2D= 29130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -839.067691666300 -839.001880165943 0.065811500358 -837.086672146478 1.915208019464 -839.156976472988 -2.070304326509 -838.290812166854 0.866164306134 -839.430722802406 -1.139910635552 -839.450377966894 -0.019655164489 -839.467044865122 -0.016666898227 -839.473703431503 -0.006658566381 -839.474198414771 -0.000494983268 -839.474253710733 -0.000055295961 -839.474257893667 -0.000004182934 -839.474261500164 -0.000003606497 -839.474264342802 -0.000002842638 -839.474266179804 -0.000001837002 -839.474484113873 -0.000217934069 -839.474483640160 0.000000473713 -839.474483929704 -0.000000289544 -839.474484320308 -0.000000390604 -839.474484537168 -0.000000216860 -839.474484541437 -0.000000004269 -839.474484541628 -0.000000000191 -839.474484541666 -0.000000000038 -839.474484541663 0.000000000003 -839.474484542 24 8.353636889765e+02 -4.592396134881e+03 1.609082555050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064287. IVT= 167262 IEndB= 167262 NGot= 2818572288 MDV= 2522904822 LenX= 2522904822 LenY= 2522855981 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.68D+03 2.94D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.43D+02 4.61D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D+00 1.07D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.37D-03 5.60D-03. 84 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.48D-07 6.36D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.36D-11 2.39D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.10D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.240 12.421 205.491 -4.473 0.573 127.544 603.392 89.492 542.246 -11.506 17.944 242.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1850.800S 2017-08-31T17:33:10.000+02:00 -18.56617 -18.56063 -13.92113 -13.88368 -9.82694 -9.82231 -9.82043 -9.80853 -9.79892 -9.79547 -9.79322 -9.79313 -9.79166 -9.79095 -9.78699 -9.77935 -9.77867 -9.76681 -9.75981 -0.79953 -0.74493 -0.74048 -0.65297 -0.62959 -0.58973 -0.57977 -0.57417 -0.56888 -0.51759 -0.50491 -0.49080 -0.45301 -0.43949 -0.41707 -0.39185 -0.35323 -0.33002 -0.32428 -0.31127 -0.30341 -0.30143 -0.28375 -0.26968 -0.26692 -0.26137 -0.25813 -0.25424 -0.24532 -0.23832 -0.23389 -0.23143 -0.22118 -0.21466 -0.20155 -0.20005 -0.18562 -0.17022 -0.16805 -0.16299 -0.13302 -0.12431 -0.11488 -0.09240 -0.08701 -0.08237 -0.05315 -0.02173 0.01441 0.05501 0.06766 0.07504 0.09398 0.16009 0.19006 0.19200 0.20290 0.20466 0.21624 0.22989 0.23723 0.24296 0.24657 0.24890 0.25222 0.25753 0.26114 0.26553 0.26739 0.27296 0.27661 0.27837 0.28232 0.28909 0.29907 0.31350 0.31936 0.32590 0.33966 0.35104 0.35459 0.36039 0.36244 0.37405 0.37952 0.38342 0.39222 0.39811 0.39937 0.40780 0.42028 0.42291 0.42929 0.43846 0.44153 0.44542 0.45135 0.45482 0.45930 0.46861 0.47218 0.48561 0.49413 0.50174 0.50462 0.50785 0.51492 0.51829 0.52925 0.53652 0.54152 0.54567 0.55490 0.56328 0.56514 0.57812 0.58081 0.59100 0.59862 0.61499 0.62502 0.63030 0.63836 0.67433 0.69301 0.70103 0.71407 0.72224 0.72823 0.73990 0.75869 0.76472 0.77011 0.77922 0.78172 0.79648 0.80731 0.84111 0.85132 0.86580 0.89359 0.91685 0.92171 0.94273 0.95596 0.97354 0.98718 0.99264 0.99922 1.02838 1.04870 1.05858 1.07188 1.09525 1.09976 1.10966 1.11495 1.13078 1.15674 1.16482 1.17503 1.18168 1.19800 1.21474 1.22851 1.23544 1.26829 1.29401 1.30100 1.32353 1.35136 1.37616 1.39332 1.41757 1.43299 1.46563 1.51079 1.56957 1.60465 1.66573 1.86514 1.89664 22.42196 22.46832 22.62181 22.66209 22.67006 22.67556 22.73191 22.75277 22.76212 22.77490 22.79295 22.83685 22.84193 22.85659 22.93335 31.62254 31.63765 41.71820 41.75107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.422117 -0.462744 -0.064867 -0.040423 0.249563 0.489218 0.486531 -0.583160 -0.564953 -0.553627 -0.611983 0.160534 0.482923 -0.836628 -0.833026 -0.334821 -0.324654 -0.350922 -0.358096 0.221993 0.209267 0.274191 0.325876 0.213201 0.219248 0.226946 0.198103 0.202512 0.221310 0.217616 0.247838 0.272764 0.210001 0.212387 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.422117 -0.462744 -0.064867 -0.040423 0.249563 0.489218 0.486531 -0.308969 -0.239077 -0.122367 -0.398783 0.160534 0.482923 -0.192332 -0.191588 -0.086983 -0.051889 -0.140921 -0.145709 -1.00000 -1.25475489e+00 -1.08714600e-02 -1.17433619e-01 3.36240308e+02 1.24208720e+01 2.05490506e+02 -4.47298406e+00 5.73126101e-01 1.27544152e+02 -13.4283 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