Gaussian 09 GINC-KIMIK2152 CBGUSER 000124478 EM64L-G09RevD.01 27-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 268.1827999999999 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,21,9,11,7,12,10,13,8,6,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,16.3,20.1/rA:35OOO1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s13;s15;s16s18;s17;s1s20;s6;s9;s9;s10;s4;s5;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9942.inp" -scrdir="/scratch/" chk=000124478.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124478 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 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 2 2 0 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 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 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 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 13 21 14 35 14 6 10 26 8 12 27 8 13 22 8 9 11 10 23 24 14 25 12 15 16 17 18 28 19 29 20 30 19 31 32 21 33 34 1.3532 1.3589 1.3554 0.981 1.2221 1.4876 1.4736 1.0218 1.3667 1.3792 1.0108 1.5003 1.5195 1.0983 1.3786 1.4883 1.4207 1.5455 1.0966 1.0977 1.496 1.0976 1.3994 1.4093 1.3996 1.3668 1.3995 1.0862 1.3975 1.0849 1.4153 1.0806 1.3932 1.0868 1.087 1.3754 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 13 14 6 6 10 8 8 12 4 4 4 8 8 13 8 8 9 5 5 6 7 7 7 10 10 23 4 4 4 9 9 14 7 7 12 5 5 11 1 1 6 2 2 3 11 11 18 12 12 19 13 13 20 15 15 19 16 16 18 17 17 21 1 1 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 35 10 26 26 12 27 27 8 13 22 13 22 22 9 11 11 6 7 7 10 23 24 23 24 24 9 14 25 14 25 25 12 15 15 11 16 16 6 17 17 3 10 10 18 28 28 19 29 29 20 30 30 19 31 31 18 32 32 21 33 33 20 34 34 106.1402 111.9356 112.7375 108.6232 108.0941 109.6772 125.4369 124.884 110.4142 109.8311 107.4684 112.7627 107.8437 108.3391 121.0007 107.71 131.2874 126.3162 108.2924 125.3306 110.2586 109.8284 108.9727 109.8738 110.7117 107.1378 112.4151 106.3566 108.8225 109.6374 111.3225 108.079 106.8053 134.4635 118.731 107.491 129.958 122.5506 115.8185 111.4307 132.7508 124.2677 110.6851 125.0471 119.2441 120.8045 119.9514 117.6355 121.422 120.9424 105.7412 126.8319 127.4269 120.7929 119.5116 119.6955 121.0458 119.4017 119.5525 106.1191 127.6002 126.2808 110.5689 115.6277 133.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 13 13 35 35 10 10 10 26 26 26 6 6 6 26 26 26 12 12 27 27 8 8 27 27 4 4 13 13 22 22 4 4 8 8 22 22 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 23 23 23 24 24 24 4 4 9 9 25 25 7 7 15 15 7 7 12 12 5 5 11 11 1 1 6 6 11 11 28 28 12 12 29 29 13 13 30 30 15 15 31 31 17 17 33 33 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 13 13 21 21 14 14 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 6 17 20 34 3 10 8 13 22 8 13 22 9 14 25 9 14 25 6 7 6 7 11 16 11 16 5 7 5 7 5 7 1 17 1 17 1 17 5 6 5 6 10 23 24 10 23 24 12 15 12 15 4 14 25 4 14 25 4 14 25 2 3 2 3 2 3 5 16 5 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 18 32 18 32 21 33 21 33 16 32 16 32 1 34 1 34 -179.9889 -0.0088 0.009 179.9967 -0.0018 179.8679 -43.3154 -168.2815 74.0642 76.4585 -48.5076 -166.1619 62.6435 -177.3614 -61.147 -57.4354 62.5597 178.7741 -178.8598 -1.5862 1.6265 178.9 1.0326 -179.2004 -179.4504 0.3166 -169.4148 13.7587 -46.1354 137.0381 73.4374 -103.3891 -117.1416 62.8836 119.2556 -60.7193 -0.0304 179.9948 -178.9534 -1.6461 1.4949 178.8021 17.4791 138.6968 -104.2251 -163.0892 -41.8715 75.2066 -0.8576 179.3099 179.6538 -0.1788 -47.1033 -165.1781 75.2852 -168.294 73.6313 -45.9054 73.5641 -44.5106 -164.0473 177.7561 -2.3754 -60.4637 119.4048 61.0433 -119.0882 -0.0946 -179.8827 179.7691 -0.019 179.8941 -0.1296 0.0769 -179.9468 -179.7935 0.1933 -0.0572 179.9296 0.0053 -179.9685 179.9809 0.0072 -0.0588 179.9715 179.9646 -0.0051 0.0762 -179.9839 -179.9106 0.0293 0.0003 -179.9853 179.9739 -0.0117 -0.0195 -179.9593 179.9501 0.0103 -0.0058 -179.9905 179.98 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10538 LenP2D= 34263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.79D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00284 0.00595 0.00729 0.01198 0.01422 0.01484 0.01931 0.01973 0.02018 0.02027 0.02037 0.02062 0.02082 0.02106 0.02128 0.02138 0.02154 0.02202 0.02243 0.02271 0.02324 0.02373 0.02838 0.03705 0.04106 0.04386 0.04864 0.05110 0.05400 0.05950 0.06056 0.06612 0.07001 0.08789 0.09106 0.10324 0.15147 0.15368 0.15923 0.15974 0.16000 0.16000 0.16002 0.16006 0.16014 0.16066 0.16177 0.18804 0.20016 0.21999 0.22329 0.22607 0.23222 0.23494 0.23954 0.24560 0.24910 0.24954 0.25035 0.26857 0.28909 0.30578 0.31352 0.31500 0.32753 0.33242 0.33732 0.33890 0.33970 0.34123 0.34188 0.35171 0.35208 0.35287 0.35454 0.35935 0.35980 0.36041 0.38493 0.39216 0.39803 0.41466 0.43469 0.44133 0.44399 0.44948 0.45224 0.45757 0.45843 0.46262 0.47151 0.49370 0.50487 0.51193 0.52452 0.53080 0.53910 0.95136 RFO step: Lambda=-2.66185094D-07. 1 2 3 0.00168643 0.00000284 0.00000000 0.00000207 0.00000043 0.00000043 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 R36 R37 R38 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 A59 A60 A61 A62 A63 A64 A65 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.67149 2.65506 2.64286 1.88254 2.36218 2.82171 2.78993 1.94493 2.65325 2.64923 1.92433 2.87055 2.84412 2.10185 2.63342 2.85030 2.74166 2.98138 2.09148 2.09716 2.87251 2.08876 2.72699 2.68297 2.66699 2.62340 2.66228 2.07117 2.66581 2.07086 2.73777 2.05708 2.69557 2.07059 2.07066 2.61560 2.05622 2.05267 1.86283 1.91002 1.99653 1.97371 1.96211 1.90292 2.17771 2.19988 1.92460 1.93403 1.87136 1.95996 1.90165 1.86898 2.14264 1.86987 2.27065 2.18728 1.91146 2.18233 1.89180 1.94669 1.93724 1.90687 1.91265 1.86837 1.99768 1.89146 1.89615 1.89852 1.87955 1.89858 1.86819 2.33806 2.07694 1.87222 2.27722 2.13375 2.03695 1.90546 2.34037 2.13964 1.94431 2.19807 2.07597 2.10546 2.10175 2.05070 2.12338 2.10910 1.87315 2.19291 2.21711 2.11370 2.09029 2.07919 2.11529 2.08480 2.08309 1.86378 2.21609 2.20331 1.91955 2.01888 2.34476 3.11197 -0.00345 0.00211 -3.14159 -0.00864 3.08385 -0.72054 -2.90161 1.34754 1.55591 -0.62516 -2.65921 1.04764 -3.11358 -1.05342 -1.23448 0.88749 2.94764 -3.08999 -0.01542 0.12624 -3.08237 0.01062 -3.12848 3.07639 -0.06272 -2.98152 0.23724 -0.81533 2.40343 1.25224 -1.81219 -1.51929 1.58788 2.60295 -0.57306 0.51622 -2.65979 -3.12013 -0.04532 0.01368 3.08849 0.29023 2.39023 -1.81111 -2.84164 -0.74164 1.34020 -0.00698 3.13633 3.12606 -0.01382 -0.77304 -2.89113 1.33722 -2.89765 1.26744 -0.78740 1.34354 -0.77455 -2.82939 2.63380 -0.55889 -1.46755 1.62295 0.57519 -2.61750 -0.00221 3.13714 3.13797 -0.00586 -3.14010 -0.00044 0.00336 -3.14016 -3.14021 -0.00118 0.00420 -3.13997 0.00343 3.14024 -3.10560 0.03120 0.00048 -3.14150 -3.13919 0.00201 -0.00019 3.13952 -3.13924 0.00048 -0.00209 3.13824 -3.13881 0.00152 -0.00214 3.14132 3.13983 0.00012 -0.00004 -3.13898 -3.14038 0.00386 -0.00003 -0.00010 0.00012 -0.00004 -0.00027 -0.00002 0.00003 -0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00003 -0.00005 0.00005 0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00004 -0.00006 0.00002 0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00018 0.00014 0.00037 -0.00005 -0.00017 0.00019 0.00026 0.00000 -0.00004 -0.00007 0.00000 -0.00008 0.00002 -0.00010 0.00003 0.00001 -0.00004 -0.00016 0.00003 -0.00006 -0.00003 -0.00004 -0.00008 0.00001 0.00001 -0.00014 0.00000 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00002 -0.00001 -0.00006 -0.00001 0.00001 0.00002 -0.00021 -0.00026 -0.00020 -0.00005 0.00003 -0.00005 -0.00001 -0.00014 -0.00011 -0.00016 0.00001 0.00017 0.00023 -0.00011 0.00000 0.00012 -0.00002 -0.00005 0.00007 0.00011 -0.00008 -0.00012 0.00008 0.00008 -0.00006 -0.00020 -0.00012 -0.00008 0.00034 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0.00005 -0.00007 0.00000 0.00008 0.00006 -0.00002 -0.00004 -0.00064 -0.00056 0.00044 0.00013 -0.00016 -0.00003 -0.00040 -0.00033 -0.00023 -0.00161 -0.00154 -0.00143 0.00027 -0.00005 -0.00004 0.00139 0.00107 0.00108 -0.00074 0.00031 -0.00065 0.00039 -0.00016 -0.00031 -0.00024 -0.00039 0.00129 0.00008 0.00121 0.00001 0.00125 0.00005 -0.00036 -0.00047 -0.00031 -0.00042 -0.00048 -0.00059 -0.00057 0.00048 -0.00032 0.00073 -0.00053 -0.00047 -0.00063 -0.00084 -0.00077 -0.00093 0.00022 0.00026 0.00049 0.00053 0.00016 0.00048 0.00029 0.00021 0.00053 0.00034 0.00017 0.00049 0.00030 -0.00257 -0.00243 -0.00282 -0.00268 -0.00250 -0.00236 -0.00003 0.00009 -0.00007 0.00006 0.00005 -0.00002 0.00009 0.00003 0.00000 0.00006 -0.00016 -0.00010 0.00047 0.00032 0.00057 0.00042 -0.00015 -0.00012 -0.00008 -0.00006 0.00010 0.00012 0.00005 0.00007 -0.00020 -0.00025 -0.00005 -0.00010 0.00005 0.00003 0.00002 0.00001 -0.00015 0.00024 -0.00010 0.00029 0.00009 -0.00001 0.00045 -0.00006 -0.00034 0.00026 0.00049 0.00004 -0.00008 -0.00013 0.00000 -0.00001 0.00004 -0.00020 0.00010 0.00006 -0.00011 -0.00032 0.00007 -0.00006 0.00001 -0.00015 -0.00014 0.00004 0.00003 -0.00013 0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00001 -0.00008 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00005 -0.00045 -0.00053 -0.00054 0.00004 -0.00002 -0.00005 -0.00013 -0.00015 -0.00022 -0.00002 0.00034 0.00019 -0.00014 -0.00002 0.00017 0.00012 -0.00007 0.00002 0.00024 -0.00022 -0.00020 0.00013 0.00013 -0.00007 -0.00025 -0.00025 -0.00012 0.00019 0.00048 -0.00004 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00007 -0.00005 0.00011 0.00002 -0.00020 0.00020 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00006 0.00016 -0.00021 0.00000 -0.00009 0.00009 0.00001 -0.00007 0.00006 -0.00001 -0.00007 0.00008 -0.00003 -0.00015 0.00017 -0.00092 -0.00037 0.00055 0.00002 -0.00023 0.00033 -0.00106 -0.00083 -0.00085 -0.00278 -0.00255 -0.00257 0.00084 0.00073 0.00048 0.00254 0.00243 0.00218 -0.00143 -0.00027 -0.00100 0.00016 0.00018 0.00000 -0.00026 -0.00043 0.00179 0.00047 0.00148 0.00015 0.00193 0.00060 -0.00304 -0.00376 -0.00274 -0.00346 -0.00327 -0.00399 -0.00057 0.00059 0.00026 0.00141 -0.00070 -0.00052 -0.00089 -0.00173 -0.00155 -0.00192 -0.00015 -0.00005 0.00076 0.00085 -0.00001 0.00035 0.00003 0.00003 0.00039 0.00006 -0.00003 0.00032 0.00000 -0.00324 -0.00266 -0.00359 -0.00302 -0.00293 -0.00236 -0.00002 0.00014 -0.00009 0.00006 -0.00003 0.00002 0.00007 0.00012 0.00005 0.00001 -0.00015 -0.00019 0.00007 0.00058 0.00075 0.00127 -0.00012 -0.00006 -0.00017 -0.00011 0.00010 0.00005 0.00014 0.00009 0.00027 -0.00007 -0.00026 -0.00059 0.00004 0.00008 -0.00003 0.00002 -0.00051 0.00016 -0.00018 0.00049 2.67157 2.65504 2.64331 1.88249 2.36184 2.82197 2.79041 1.94497 2.65317 2.64910 1.92433 2.87054 2.84416 2.10165 2.63352 2.85036 2.74156 2.98106 2.09154 2.09710 2.87252 2.08861 2.72685 2.68300 2.66703 2.62327 2.66228 2.07114 2.66578 2.07083 2.73780 2.05708 2.69549 2.07057 2.07065 2.61556 2.05620 2.05267 1.86285 1.90997 1.99608 1.97318 1.96157 1.90296 2.17769 2.19983 1.92447 1.93388 1.87114 1.95994 1.90199 1.86917 2.14249 1.86984 2.27082 2.18740 1.91140 2.18235 1.89204 1.94647 1.93703 1.90700 1.91278 1.86830 1.99743 1.89120 1.89604 1.89872 1.88003 1.89854 1.86821 2.33802 2.07696 1.87224 2.27719 2.13375 2.03688 1.90541 2.34048 2.13966 1.94411 2.19827 2.07595 2.10550 2.10174 2.05070 2.12337 2.10912 1.87321 2.19307 2.21690 2.11370 2.09020 2.07929 2.11530 2.08473 2.08315 1.86377 2.21602 2.20339 1.91952 2.01873 2.34493 3.11105 -0.00382 0.00266 -3.14157 -0.00887 3.08418 -0.72160 -2.90244 1.34669 1.55313 -0.62771 -2.66177 1.04848 -3.11284 -1.05294 -1.23194 0.88993 2.94982 -3.09142 -0.01569 0.12524 -3.08222 0.01080 -3.12848 3.07613 -0.06315 -2.97972 0.23771 -0.81385 2.40358 1.25416 -1.81159 -1.52233 1.58412 2.60022 -0.57652 0.51295 -2.66379 -3.12070 -0.04473 0.01394 3.08991 0.28953 2.38972 -1.81200 -2.84337 -0.74319 1.33828 -0.00713 3.13627 3.12682 -0.01297 -0.77304 -2.89078 1.33725 -2.89762 1.26783 -0.78733 1.34351 -0.77422 -2.82938 2.63057 -0.56155 -1.47114 1.61993 0.57226 -2.61986 -0.00223 3.13728 3.13788 -0.00580 -3.14013 -0.00041 0.00344 -3.14003 -3.14016 -0.00117 0.00405 -3.14015 0.00350 3.14082 -3.10485 0.03247 0.00035 -3.14156 -3.13936 0.00190 -0.00010 3.13957 -3.13910 0.00057 -0.00183 3.13817 -3.13907 0.00093 -0.00211 3.14141 3.13980 0.00013 -0.00054 -3.13882 -3.14056 0.00435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000027 0.007468 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.436504e-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 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 18 19 20 20 21 13 21 14 35 14 6 10 26 8 12 27 8 13 22 8 9 11 10 23 24 14 25 12 15 16 17 18 28 19 29 20 30 19 31 32 21 33 34 1.4137 1.405 1.3985 0.9962 1.25 1.4932 1.4764 1.0292 1.404 1.4019 1.0183 1.519 1.505 1.1122 1.3935 1.5083 1.4508 1.5777 1.1068 1.1098 1.5201 1.1053 1.4431 1.4198 1.4113 1.3882 1.4088 1.096 1.4107 1.0959 1.4488 1.0886 1.4264 1.0957 1.0957 1.3841 1.0881 1.0862 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A59 A60 A61 A62 A63 A64 A65 13 14 6 6 10 8 8 12 4 4 4 8 8 13 8 8 9 5 5 6 7 7 7 10 10 23 4 4 4 9 9 14 7 7 12 5 5 11 1 1 6 2 2 3 11 11 18 12 12 19 13 13 20 15 15 19 16 16 18 17 17 21 1 1 20 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 35 10 26 26 12 27 27 8 13 22 13 22 22 9 11 11 6 7 7 10 23 24 23 24 24 9 14 25 14 25 25 12 15 15 11 16 16 6 17 17 3 10 10 18 28 28 19 29 29 20 30 30 19 31 31 18 32 32 21 33 33 20 34 34 106.7321 109.4361 114.3927 113.0853 112.4209 109.0293 124.7736 126.0437 110.2716 110.8119 107.221 112.2976 108.9565 107.0846 122.7642 107.1354 130.0986 125.3218 109.5189 125.0385 108.3922 111.5371 110.9956 109.2557 109.5866 107.0498 114.4588 108.3725 108.6416 108.7774 107.6905 108.7805 107.0393 133.9608 118.9998 107.27 130.4748 122.255 116.7086 109.175 134.0934 122.5925 111.4007 125.9399 118.9442 120.6341 120.4216 117.4967 121.6606 120.8426 107.3238 125.6444 127.0311 121.1064 119.7647 119.1289 121.1971 119.4502 119.3525 106.7868 126.9726 126.2405 109.9819 115.6732 134.3448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 13 13 35 35 10 10 10 26 26 26 6 6 6 26 26 26 12 12 27 27 8 8 27 27 4 4 13 13 22 22 4 4 8 8 22 22 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 23 23 23 24 24 24 4 4 9 9 25 25 7 7 15 15 7 7 12 12 5 5 11 11 1 1 6 6 11 11 28 28 12 12 29 29 13 13 30 30 15 15 31 31 17 17 33 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 13 13 21 21 14 14 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 6 17 20 34 3 10 8 13 22 8 13 22 9 14 25 9 14 25 6 7 6 7 11 16 11 16 5 7 5 7 5 7 1 17 1 17 1 17 5 6 5 6 10 23 24 10 23 24 12 15 12 15 4 14 25 4 14 25 4 14 25 2 3 2 3 2 3 5 16 5 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 18 32 18 32 21 33 21 33 16 32 16 32 1 34 1 178.3028 -0.1976 0.121 -179.9996 -0.495 176.6915 -41.2837 -166.2499 77.2081 89.1469 -35.8193 -152.3613 60.0252 -178.3948 -60.3567 -70.7306 50.8495 168.8875 -177.0436 -0.8834 7.2328 -176.6071 0.6085 -179.2489 176.2641 -3.5934 -170.8285 13.5929 -46.715 137.7063 71.7478 -103.8308 -87.0489 90.9789 149.1382 -32.834 29.5773 -152.3949 -178.77 -2.5965 0.7841 176.9576 16.6291 136.9503 -103.7691 -162.8138 -42.4926 76.788 -0.3999 179.6982 179.1098 -0.792 -44.2916 -165.6494 76.6171 -166.0233 72.619 -45.1146 76.9793 -44.3784 -162.112 150.9058 -32.0221 -84.0842 92.9879 32.9562 -149.9717 -0.1268 179.745 179.7924 -0.3358 -179.9146 -0.0251 0.1927 -179.9178 -179.9205 -0.0679 0.2404 -179.9069 0.1968 179.9223 -177.938 1.7875 0.0272 -179.9949 -179.8625 0.1154 -0.0112 179.8812 -179.8651 0.0273 -0.1199 179.8079 -179.8406 0.0872 -0.1229 179.9847 179.8991 0.0066 -0.0022 -179.8502 -179.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13230 0.85931 0.95804 0.86417 1.15192 1.08446 1.23017 0.34280 0.22284 0.33684 1.13228 0.85944 0.95084 0.86949 1.22553 1.00324 1.25222 0.43760 0.18610 0.48289 1.13249 0.85918 0.97700 0.83792 1.05286 1.31315 1.02954 0.22818 0.44576 0.32121 1.15944 0.83075 0.84398 0.79997 1.15666 0.87871 0.99338 0.39204 0.08434 0.12619 1.15905 0.83111 0.82420 0.72507 0.99061 1.01572 1.14955 0.12911 0.18444 0.42938 1.17424 0.81397 0.72333 0.65842 0.87003 0.82854 0.94472 0.07658 0.01690 0.21829 1.17418 0.81384 0.73777 0.38553 0.90348 0.90155 0.85585 -0.11461 -0.00760 0.21240 1.17426 0.81382 0.75052 0.34292 0.90408 0.86082 0.84864 -0.07270 0.05148 0.19277 1.17419 0.81411 0.72191 0.64613 0.87092 0.91633 0.91940 0.13143 0.17134 0.18112 1.17426 0.81404 0.73335 0.57678 0.86877 0.82637 0.94304 0.05079 0.02054 0.22670 1.17422 0.81376 0.75074 0.41437 0.93177 0.90836 0.82961 -0.06593 -0.12287 0.19034 1.17424 0.81385 0.76028 0.27168 0.85768 0.93586 0.83944 -0.02459 -0.00151 0.18039 1.17433 0.81390 0.76534 0.33830 0.84829 0.86002 0.85888 0.11151 -0.02568 -0.07060 1.17456 0.81382 0.80747 0.20155 0.84376 0.86128 0.76870 0.12208 0.12270 0.16543 1.17434 0.81401 0.74892 0.54661 0.91353 0.93366 0.78342 0.06240 0.20962 0.24493 1.17429 0.81412 0.74508 0.52587 0.91194 0.93000 0.80789 0.03399 0.19477 0.25070 1.17425 0.81414 0.74569 0.52183 0.85358 0.88180 0.93913 0.19936 0.12003 0.16261 1.17435 0.81413 0.75197 0.51118 0.92996 0.91239 0.79025 0.12196 0.00900 0.24314 1.17436 0.81414 0.75369 0.51373 0.92743 0.91694 0.78524 0.09418 0.01840 0.22644 1.17432 0.81421 0.75400 0.47156 0.83749 0.88756 0.92636 0.18999 0.12957 0.09122 1.17436 0.81414 0.77095 0.44304 0.86700 0.82398 0.89251 0.20033 0.13568 0.09271 0.51528 0.22063 0.51360 0.23845 0.51686 0.25193 0.51468 0.19762 0.50898 0.22372 0.49591 0.19134 0.52095 0.24286 0.52044 0.24413 0.51390 0.21690 0.52038 0.25347 0.52022 0.25268 0.51374 0.22559 0.51433 0.22279 0.47754 0.13844 1.0352 1.2408 0.1618 1.6240 -132.3113 -96.3580 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3.741400 5.160101 4.886050 2.471593 1.404041 1.519028 1.393546 0.000000 5.483292 3.157262 3.322552 2.568563 3.727307 3.082556 1.508313 2.547941 0.000000 4.630543 2.412038 2.470544 1.476367 4.186993 2.496020 2.503143 2.805635 1.577680 0.000000 6.006199 5.741832 5.893059 4.286568 2.291061 3.763740 1.450826 2.288718 2.683075 3.910819 0.000000 5.599900 6.816390 6.803711 4.714182 1.401913 3.752012 2.326864 2.284788 3.809627 4.721774 1.443059 0.000000 1.413689 6.074926 5.068086 2.468137 3.079714 1.505044 3.734216 2.511465 4.345642 3.797250 4.714484 4.386345 0.000000 5.568972 1.398542 1.250010 2.430010 5.649241 3.803723 3.817989 4.256445 2.518646 1.520064 5.162628 6.119244 4.885225 0.000000 7.416078 6.282493 6.645361 5.483896 3.626135 5.135603 2.642036 3.693892 3.410471 4.861320 1.419764 2.466717 6.107204 5.908531 0.000000 6.715939 8.132923 8.177169 6.117564 2.554555 5.090467 3.678514 3.670027 5.111878 6.112730 2.499609 1.411311 5.565275 7.493440 2.884982 0.000000 2.283627 7.018116 5.726531 3.463976 3.378332 2.664596 4.254305 3.146584 4.985065 4.740261 4.995926 4.536988 1.388245 5.735450 6.308014 5.541398 0.000000 8.278442 7.672044 8.029053 6.710297 4.181641 6.162509 3.853495 4.653930 4.794428 6.200016 2.436495 2.801333 6.986707 7.303615 1.408816 2.471714 7.050515 0.000000 7.977344 8.488244 8.699893 6.975720 3.769410 6.143816 4.252711 4.644300 5.491190 6.725280 2.832938 2.412515 6.758880 7.990220 2.468987 1.410684 6.723911 1.426435 0.000000 2.284483 8.093929 6.663854 4.515446 4.616350 3.779998 5.670862 4.493897 6.348509 5.914410 6.408657 5.831155 2.285593 6.794460 7.728918 6.720359 1.448768 8.408721 7.968264 0.000000 1.404995 7.891453 6.618873 4.378161 4.989533 3.668451 5.988560 4.727005 6.556343 5.824871 6.880608 6.336019 2.261899 6.675992 8.270352 7.313781 2.274421 9.030514 8.612462 1.384115 0.000000 2.544959 5.001127 4.836472 2.109522 2.985219 1.112249 3.188554 2.154586 3.660233 2.866983 4.274921 4.163819 2.117978 4.176621 5.627290 5.430565 3.439586 6.601862 6.519966 4.322572 3.892753 0.000000 6.428105 2.986527 3.830947 3.485037 4.393863 3.987380 2.173838 3.364308 1.106762 2.205828 2.953626 4.236183 5.347105 2.859891 3.303452 5.411693 6.047445 4.688212 5.573401 7.412898 7.567143 4.366811 0.000000 5.887718 3.423755 3.062662 2.970633 4.299633 3.669074 2.169350 3.178172 1.109768 2.212361 3.138074 4.304481 4.687399 2.638591 3.669587 5.539860 5.083441 5.036367 5.820306 6.440089 6.808729 4.442051 1.782346 0.000000 4.832263 2.489570 3.280729 2.108232 4.323735 2.742622 2.858193 3.063460 2.184179 1.105324 4.138947 4.864851 4.175565 2.148062 5.074359 6.210165 5.299319 6.354644 6.835246 6.415438 6.150148 2.675580 2.416508 3.085712 0.000000 3.408040 3.961620 2.535092 1.029210 4.234453 2.119915 3.272801 2.959360 2.902916 2.097146 4.638424 5.088960 2.574412 2.601230 5.778140 6.463327 3.216053 7.001551 7.291375 4.229717 4.288602 2.960145 3.914894 2.915991 2.982602 0.000000 3.889882 7.266911 6.920506 4.292172 1.018312 2.894142 3.259276 2.153872 4.645426 4.905219 3.277758 2.163865 2.948139 6.362605 4.558971 2.928496 3.130694 4.946318 4.292664 4.145402 4.491511 3.142934 5.356498 5.198398 5.001418 4.683690 0.000000 7.955604 5.817173 6.328801 5.637783 4.482575 5.571332 2.987074 4.261712 3.251136 4.785660 2.191529 3.468963 6.648565 5.598795 1.096016 3.980943 6.908796 2.179389 3.462287 8.353849 8.865847 6.082219 2.892767 3.371274 5.036923 5.891237 5.464285 0.000000 6.767730 8.983858 8.940902 6.682512 2.899593 5.492535 4.518702 4.220403 6.003857 6.856318 3.497869 2.194598 5.745459 8.286001 3.980818 1.095852 5.629853 3.467222 2.185413 6.639390 7.231406 5.752996 6.376814 6.453017 6.918055 7.028828 2.888084 5.076755 0.000000 3.333574 7.121564 5.812263 3.779580 3.186654 3.076284 3.952694 3.077342 4.760366 4.850276 4.499749 4.085838 2.207599 5.839044 5.698352 5.010736 1.088562 6.378059 6.085194 2.276725 3.329380 4.007275 5.816442 4.706894 5.521236 3.424195 3.101414 6.303474 5.170883 0.000000 9.351120 8.266497 8.729073 7.643658 5.276395 7.191789 4.788861 5.696314 5.547567 7.018756 3.432306 3.896799 8.046750 8.009402 2.172096 3.452673 8.089633 1.095709 2.181035 9.454483 10.103892 7.631463 5.295935 5.704194 7.170524 7.909536 6.037444 2.507755 4.357657 7.375199 0.000000 8.879680 9.560439 9.788604 8.047494 4.700313 7.162362 5.346735 5.681355 6.580846 7.818438 3.928472 3.410565 7.697177 9.083488 3.451787 2.170410 7.585985 2.183505 1.095746 8.759934 9.441907 7.505791 6.628447 6.886476 7.905266 8.354006 5.086089 4.354152 2.511284 6.927337 2.496915 0.000000 3.334489 9.037880 7.477106 5.501313 5.384652 4.811479 6.511045 5.391529 7.217180 6.881172 7.135969 6.498952 3.339058 7.705153 8.393142 7.254164 2.275767 8.980667 8.475273 1.088105 2.209173 5.395136 8.296437 7.206039 7.442049 5.108923 4.865078 9.040348 7.092931 2.758776 9.998998 9.193103 0.000000 2.115716 8.596308 7.337182 5.209671 5.959929 4.571548 6.990811 5.714266 7.509475 6.653869 7.903811 7.328762 3.263783 7.425514 9.304801 8.274202 3.353343 10.056948 9.601063 2.279785 1.086224 4.624031 8.495067 7.791321 6.900552 5.152523 5.400259 9.900873 8.127580 4.392351 11.137144 10.407529 2.788444 0.000000 7.389148 0.996200 2.406069 4.351380 7.408437 5.681276 5.413272 6.053393 3.971054 3.280230 6.599918 7.716736 6.816005 1.968639 7.065148 9.029572 7.700212 8.461867 9.340037 8.722489 8.524225 5.882620 3.794613 4.029584 3.459507 4.535251 8.175983 6.513008 9.898604 7.792753 8.999844 10.408601 9.628450 9.193248 0.000000 0.3410661 0.2506660 0.1532151 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10482 LenP2D= 33928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.667497788250 -951.651768746600 0.015729041651 -951.926658042942 -0.274889296343 -951.761984274285 0.164673768657 -952.008638167748 -0.246653893463 -952.026575270556 -0.017937102808 -952.028287868403 -0.001712597847 -952.028414990734 -0.000127122331 -952.028425782454 -0.000010791720 -952.028322345112 0.000103437342 -952.028321782172 0.000000562940 -952.028322844463 -0.000001062292 -952.028322910654 -0.000000066190 -952.028322948218 -0.000000037564 -952.028322953154 -0.000000004936 -952.028322953371 -0.000000000217 -952.028322953377 -0.000000000006 -952.028322953397 -0.000000000020 -952.028322953 18 9.490186494938e+02 -5.434809853339e+03 1.927221378105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478137. IVT= 192836 IEndB= 192836 NGot= 2818572288 MDV= 2413919992 LenX= 2413919992 LenY= 2413862907 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.07268957e-01 4.88158557e-01 6.36566614e-02 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 8 8 8 7 7 6 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 -0.004468742 0.000759270 -0.031358881 0.020475310 -0.022462359 -0.010882151 -0.034765668 -0.004735807 0.024151905 0.001268014 0.007746786 -0.006644035 0.000107695 0.030617352 -0.007440776 -0.005943838 0.005941215 0.004308886 -0.015448228 -0.012761647 0.000792081 -0.008794676 -0.009089474 0.000638159 0.012760836 -0.006552346 -0.003436308 -0.000932075 0.009359792 0.004702084 0.011209821 -0.022571199 0.007773656 0.010641865 0.024509321 -0.005652712 0.033594938 -0.051200397 -0.005623649 0.008591812 0.012198630 -0.011895364 0.001937894 -0.006947611 0.002034208 -0.000318476 0.005998318 -0.001672848 0.008121226 -0.008728907 0.014932768 0.000984878 -0.020507360 0.005297222 0.005743895 0.019858887 -0.004060425 -0.011245060 0.017632066 0.006956761 -0.022565821 0.035413246 0.002830097 -0.005049606 0.002889215 -0.006823787 0.001951336 -0.006915056 -0.000538985 -0.003263270 -0.005411557 0.007273668 0.004363475 0.000812712 -0.005261639 -0.008442077 0.000391066 0.008428732 -0.002532694 0.006299441 -0.000768069 -0.000367638 -0.006589578 0.001630479 0.000372213 0.007312928 -0.001757539 0.002724523 -0.002005546 0.003532852 0.005134598 -0.002747369 0.001524496 0.005012950 0.003434756 -0.000025980 -0.001857779 0.003031281 0.003371905 -0.002580049 0.003761585 -0.000562217 -0.006421581 -0.008741656 0.004225408 0.051200397 0.012336283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.051929847566 -952.051994105042 -0.000064257476 -952.051992260760 0.000001844282 -952.051994734201 -0.000002473441 -952.051994763417 -0.000000029217 -952.051994807714 -0.000000044297 -952.051994809838 -0.000000002124 -952.051994810066 -0.000000000228 -952.051994810084 -0.000000000018 -952.051994810068 0.000000000017 -952.051994810 10 9.475413449343e+02 -5.382547004641e+03 1.902023621062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478137. IVT= 192836 IEndB= 192836 NGot= 2818572288 MDV= 2413919992 LenX= 2413919992 LenY= 2413862907 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V -18.835636 -18.818559 -18.774042 -14.043181 -13.992550 -10.043020 -9.968615 -9.964015 -9.961054 -9.954621 -9.938971 -9.938260 -9.918398 -9.918169 -9.912234 -9.905589 -9.903964 -9.902343 -9.900479 -9.900211 -9.896303 -1.024160 -1.023729 -0.944385 -0.900892 -0.847167 -0.763824 -0.741695 -0.733008 -0.723414 -0.683566 -0.668259 -0.662816 -0.618787 -0.611252 -0.560510 -0.550030 -0.547755 -0.532411 -0.514154 -0.504642 -0.489559 -0.481150 -0.460054 -0.442981 -0.433562 -0.422642 -0.414739 -0.413932 -0.399867 -0.398582 -0.385805 -0.384864 -0.382306 -0.381665 -0.369815 -0.360747 -0.355728 -0.350690 -0.339411 -0.335079 -0.327414 -0.325248 -0.310424 -0.295519 -0.291749 -0.282299 -0.258501 -0.242997 -0.240966 -0.216862 -0.198367 -0.184358 -0.176949 -0.057764 -0.046586 -0.043705 -0.012084 0.010028 0.021417 0.031178 0.055915 0.068332 0.081017 0.092938 0.102401 0.107631 0.109601 0.115237 0.116793 0.122088 0.129770 0.131797 0.133638 0.139364 0.143086 0.149841 0.154520 0.163492 0.175547 0.189723 0.191664 0.196880 0.202599 0.208348 0.211085 0.221977 0.228651 0.239998 0.258635 0.262037 0.266858 0.273699 0.279859 0.280740 0.285626 0.286985 0.293096 0.303601 0.309737 0.316583 0.320995 0.324448 0.331268 0.343799 0.346305 0.349296 0.356375 0.357019 0.360542 0.363427 0.373725 0.379587 0.386729 0.391130 0.396018 0.398706 0.406931 0.409958 0.412918 0.421833 0.428217 0.443098 0.447738 0.457323 0.457562 0.467415 0.475929 0.487101 0.490552 0.509525 0.513241 0.535468 0.551034 0.556598 0.572003 0.579851 0.591688 0.600324 0.602090 0.615662 0.621068 0.630325 0.635062 0.659058 0.670048 0.686554 0.696571 0.706664 0.715190 0.729948 0.743531 0.769920 0.779483 0.787408 0.804032 0.811008 0.828460 0.845500 0.846336 0.862976 0.874240 0.891829 0.902397 0.913214 0.930154 0.942086 0.949263 0.976535 0.989803 0.993047 1.020953 1.028718 1.054929 1.070544 1.083157 1.100563 1.124072 1.131212 1.148371 1.157443 1.168635 1.186926 1.194855 1.237942 1.261697 1.269650 1.306874 1.364336 1.391940 1.460972 1.462581 1.520337 1.607867 1.612516 1.714801 1.766584 22.307671 22.403539 22.430965 22.470944 22.518963 22.570073 22.582232 22.589555 22.606844 22.644824 22.671057 22.683207 22.697926 22.710945 22.767666 22.821875 31.530616 31.538960 41.456280 41.506859 41.524052 29.115662 29.115963 29.117160 22.044773 22.047757 15.956228 15.955274 15.957720 15.956436 15.957765 15.953611 15.953932 15.955337 15.955004 15.956443 15.955221 15.952592 15.952957 15.955075 15.956641 15.956358 2.509447 2.489492 2.847415 1.794441 1.737496 1.548714 1.744159 1.599645 1.709148 1.717700 1.704800 1.670772 1.705649 1.573150 1.565808 1.701265 1.633484 1.613464 1.469163 1.515640 1.273062 1.388750 1.476907 1.416757 1.601641 1.608472 1.420385 1.860684 1.482614 1.400167 1.322034 1.612973 1.427518 1.376429 1.385617 1.472352 1.802662 1.397185 1.543215 1.683726 1.599153 2.178236 1.513837 1.481157 1.155477 2.390307 1.580834 1.273932 2.301612 1.298045 1.323888 1.606934 1.535348 2.331905 1.860149 1.507366 1.553866 1.516056 1.578496 1.547977 1.375685 1.846187 1.598277 1.244777 1.444784 1.290899 1.219431 1.297625 1.747761 1.821382 1.154043 1.350042 1.255122 1.428438 1.862253 1.385342 1.620784 1.627511 1.729839 1.742473 1.577909 1.775845 1.520820 1.409205 1.768383 1.774524 1.169713 1.598540 1.584995 1.646654 1.480925 1.373412 1.579672 1.406663 1.643240 1.653309 1.792050 1.640533 1.905742 1.638985 1.698772 1.545911 1.797500 1.747748 1.649513 1.613897 1.553370 1.920841 1.727205 1.925638 1.760912 1.859211 1.739983 1.712464 1.821010 1.775141 1.819039 1.767034 1.883466 1.807944 2.049705 2.426501 2.184370 2.034726 2.050828 2.467934 2.086363 2.469162 2.166463 2.601572 1.739457 1.734375 2.168023 2.430588 2.389071 2.204732 2.298254 2.284768 2.373191 2.189941 2.636606 2.847863 2.637515 2.272407 2.376489 2.320908 2.825528 2.457307 2.553733 2.623395 2.574622 2.756239 2.584082 2.578859 2.528723 2.609828 2.556025 2.595348 2.723497 2.790735 2.736973 2.806442 2.890326 2.891294 2.759875 2.942193 2.772592 2.951880 2.941193 2.935441 2.880170 2.868336 2.833455 2.802298 2.863672 2.897943 2.641750 2.876860 2.624681 2.927894 2.735288 2.774515 2.660091 2.813380 3.066173 3.001033 2.851735 3.018128 3.032524 2.881058 3.171748 3.923948 3.998439 4.726566 5.077043 5.196343 57.408476 57.402504 57.403286 57.406017 57.410602 57.408666 57.405796 57.403977 57.400651 57.397345 57.396760 57.393066 57.398110 57.383851 57.389243 57.388157 80.071980 80.072084 105.853617 105.843678 105.842144 9.475413449343D+02 PT5183.600S 2017-08-27T00:33:12.000+02:00 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 35 O O O N N C 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 -0.182851 -0.399629 -0.197294 -0.265453 -0.438223 -0.325007 0.137616 0.133384 -0.546888 -0.234633 0.175627 0.192680 0.325710 0.118661 -0.431435 -0.388641 -0.412424 -0.258320 -0.224535 -0.276290 -0.214690 0.264095 0.247951 0.231210 0.287708 0.267297 0.312747 0.236185 0.235429 0.269196 0.226155 0.227098 0.260670 0.262876 0.384020 0.00000 -10.04302 -9.96861 -9.96401 -9.96105 -9.95462 -9.93897 -9.93826 -9.91840 -9.91817 -9.91223 -9.90559 -9.90396 -9.90234 -9.90048 -9.90021 -9.89630 -1.02416 -1.02373 -0.94438 -0.90089 -0.84717 -0.76382 -0.74169 -0.73301 -0.72341 -0.68357 -0.66826 -0.66282 -0.61879 -0.61125 -0.56051 -0.55003 -0.54776 -0.53241 -0.51415 -0.50464 -0.48956 -0.48115 -0.46005 -0.44298 -0.43356 -0.42264 -0.41474 -0.41393 -0.39987 -0.39858 -0.38581 -0.38486 -0.38231 -0.38167 -0.36982 -0.36075 -0.35573 -0.35069 -0.33941 -0.33508 -0.32741 -0.32525 -0.31042 -0.29552 -0.29175 -0.28230 -0.25850 -0.24300 -0.24097 -0.21686 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13241 0.85924 0.96037 0.89282 1.09776 1.10809 1.20886 0.28573 0.29332 0.37791 1.13238 0.85935 0.95558 0.88879 1.22903 0.99827 1.21553 0.47112 0.21346 0.45021 1.13255 0.85915 0.97832 0.85100 1.03923 1.29312 1.04121 0.30032 0.45452 0.27845 1.15934 0.83093 0.83072 0.78361 1.12189 0.87485 1.05007 0.37777 0.09571 0.20139 1.15911 0.83112 0.82028 0.75815 0.97455 1.00048 1.14968 0.15076 0.19314 0.44201 1.17427 0.81400 0.72402 0.65336 0.86425 0.82168 0.94382 0.05928 0.01219 0.17704 1.17424 0.81389 0.73710 0.42915 0.89253 0.89180 0.84443 -0.11779 -0.02495 0.20471 1.17432 0.81387 0.74798 0.38461 0.88619 0.84752 0.84527 -0.07229 0.02934 0.19700 1.17425 0.81412 0.72050 0.67686 0.85822 0.90012 0.91783 0.12639 0.17077 0.17795 1.17432 0.81408 0.73164 0.59520 0.85334 0.81233 0.94338 0.04118 0.01136 0.21279 1.17430 0.81382 0.74803 0.46556 0.91786 0.89002 0.81965 -0.06956 -0.11925 0.19977 1.17432 0.81393 0.75878 0.31055 0.84664 0.91841 0.82890 -0.02963 -0.00460 0.18583 1.17443 0.81394 0.76424 0.37909 0.77083 0.89747 0.85751 0.03113 0.02039 0.01955 1.17469 0.81378 0.80932 0.26073 0.78356 0.84690 0.78661 0.14881 0.11996 0.11771 1.17436 0.81404 0.74885 0.55740 0.90735 0.92828 0.78052 0.06335 0.19737 0.24548 1.17433 0.81415 0.74499 0.53602 0.90245 0.92430 0.80528 0.03388 0.18188 0.25252 1.17433 0.81414 0.74668 0.55215 0.89068 0.85354 0.89211 0.19233 0.11766 0.18161 1.17440 0.81416 0.75164 0.52633 0.92323 0.89947 0.78472 0.11787 0.01445 0.24782 1.17441 0.81418 0.75358 0.53069 0.92031 0.90367 0.77793 0.09482 0.01993 0.23102 1.17437 0.81425 0.75380 0.48419 0.85167 0.88180 0.89389 0.07884 0.19176 0.13972 1.17446 0.81415 0.77354 0.46076 0.90989 0.77124 0.86041 0.16839 0.12576 0.11769 0.50874 0.24037 0.51022 0.25265 0.51075 0.25706 0.51185 0.21516 0.49520 0.21118 0.49059 0.19453 0.51605 0.25113 0.51515 0.25318 0.51008 0.21199 0.51626 0.26349 0.51608 0.26268 0.51011 0.23454 0.51011 0.22761 0.47233 0.14657 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 35 O O O N N C 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 -0.216513 -0.413718 -0.227856 -0.326291 -0.479267 -0.243935 0.154894 0.146189 -0.537022 -0.189625 0.159813 0.196871 0.271402 0.137928 -0.416991 -0.369788 -0.415223 -0.254094 -0.220541 -0.264278 -0.176297 0.250892 0.237125 0.232193 0.272986 0.293615 0.314880 0.232822 0.231672 0.277938 0.220249 0.221240 0.255342 0.262284 0.381103 0.00000 2.72929059e-01 6.99387968e-01 -2.38302482e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6937 1.7777 -0.0006 1.9082 -125.7683 -97.2869 -124.7205 -5.7681 1.9174 1.1190 -9.8431 18.6384 -8.7953 -5.7681 1.9174 1.1190 30.4040 -35.6771 -8.9672 -34.0042 45.1106 -1.4783 -8.5281 16.0471 -0.1980 -24.4642 -4854.0107 -2809.5979 -387.4335 -161.9916 57.6518 109.1852 -8.2686 -56.6580 -9.7987 -1202.4353 -1003.8357 -676.4153 5.1346 3.5455 -42.1855 0 -952.0519948 4.002E-9 6.499E-5 -7.3181002,13.8571636,-6.5390634,-4.2884287,1.4255737,0.8319558 C01 [X(C16H14N2O3)] 0.2729291 0.699388 -0.0002383 @ 0.000014999 0.000099478 0.000070053 -0.000003989 -0.000111850 -0.000062682 0.000168435 0.000001397 -0.000211259 -0.000036846 0.000057932 0.000017886 0.000031087 -0.000059628 0.000049680 -0.000035886 -0.000036386 -0.000030700 0.000127064 -0.000050640 -0.000003676 0.000005773 0.000078610 -0.000114765 -0.000140233 0.000009339 0.000058227 0.000071462 -0.000048312 -0.000111323 -0.000061537 0.000096804 0.000018168 -0.000073516 -0.000050510 0.000035177 0.000012856 0.000061897 0.000017539 -0.000190130 0.000096808 0.000351569 0.000006829 -0.000034635 -0.000004785 0.000025642 0.000022058 -0.000015446 -0.000034510 -0.000083233 -0.000016960 0.000018642 0.000058130 -0.000017049 -0.000008498 -0.000046301 0.000002360 0.000016367 0.000052081 -0.000010199 -0.000009310 -0.000112214 -0.000021108 -0.000005130 -0.000024246 0.000048320 0.000016451 0.000001578 -0.000019552 0.000038782 0.000011314 -0.000012546 -0.000017305 -0.000007432 0.000045866 0.000039310 -0.000014377 -0.000001472 0.000005221 -0.000001386 -0.000007721 0.000007304 0.000010147 -0.000009066 -0.000003019 -0.000010145 -0.000008551 0.000000945 0.000021609 -0.000006440 -0.000013233 -0.000008417 -0.000003752 -0.000008954 0.000009923 -0.000010737 0.000004688 -0.000011678 0.000001891 0.000003279 -0.000000216 -0.000004690 0.000026960 0.000022504 -0.000012256 268.1827999999999 AuxInfo=1/0/N:18,19,20,15,16,17,21,9,11,7,12,10,13,8,6,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,16.3,20.1/rA:35OOO1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s13;s15;s16s18;s17;s1s20;s6;s9;s9;s10;s4;s5;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000124478 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:18,19,20,15,16,17,21,9,11,7,12,10,13,8,6,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,16.3,20.1/rA:35OOO1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s13;s15;s16s18;s17;s1s20;s6;s9;s9;s10;s4;s5;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11812.inp" -scrdir="/scratch/" chk=000124478-Freq.chk nprocshared=12 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 000124478 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 16 16 16 14 14 12 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 15.9949146 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 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 0 0 0 2 2 0 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 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 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 0.000079 0.031839 0.012267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.813590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.9300441199 238 560 238 74 74 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 35 35 35 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 0 268.1827999999999 AuxInfo=1/0/N:18,19,20,15,16,17,21,9,11,7,12,10,13,8,6,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,16.3,20.1/rA:35OOO1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s13;s15;s16s18;s17;s1s20;s6;s9;s9;s10;s4;s5;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.695772 0.000000 5.697699 2.324179 0.000000 3.239672 3.616025 2.824231 0.000000 4.223414 6.496612 6.271301 3.815028 0.000000 2.485205 4.843818 4.299964 1.493186 2.597110 0.000000 4.991842 4.540460 4.550530 2.863982 2.284899 2.584585 0.000000 3.741399 5.160101 4.886050 2.471593 1.404040 1.519028 1.393546 0.000000 5.483292 3.157261 3.322551 2.568563 3.727307 3.082556 1.508313 2.547942 0.000000 4.630542 2.412038 2.470544 1.476366 4.186992 2.496020 2.503142 2.805635 1.577680 0.000000 6.006200 5.741833 5.893059 4.286569 2.291061 3.763740 1.450827 2.288719 2.683076 3.910819 0.000000 5.599900 6.816390 6.803711 4.714182 1.401913 3.752012 2.326864 2.284788 3.809628 4.721775 1.443058 0.000000 1.413689 6.074926 5.068086 2.468137 3.079714 1.505044 3.734216 2.511465 4.345643 3.797250 4.714485 4.386345 0.000000 5.568972 1.398543 1.250009 2.430010 5.649240 3.803723 3.817989 4.256445 2.518646 1.520065 5.162629 6.119245 4.885225 0.000000 7.416078 6.282493 6.645360 5.483896 3.626136 5.135602 2.642036 3.693892 3.410472 4.861320 1.419764 2.466718 6.107205 5.908531 0.000000 6.715939 8.132922 8.177169 6.117564 2.554555 5.090467 3.678514 3.670027 5.111879 6.112730 2.499608 1.411311 5.565276 7.493440 2.884982 0.000000 2.283627 7.018116 5.726531 3.463976 3.378332 2.664596 4.254305 3.146584 4.985065 4.740261 4.995926 4.536988 1.388245 5.735450 6.308014 5.541398 0.000000 8.278442 7.672043 8.029053 6.710298 4.181641 6.162508 3.853495 4.653930 4.794428 6.200016 2.436494 2.801333 6.986707 7.303614 1.408816 2.471714 7.050514 0.000000 7.977345 8.488244 8.699893 6.975720 3.769411 6.143816 4.252712 4.644300 5.491191 6.725280 2.832938 2.412515 6.758881 7.990220 2.468987 1.410684 6.723912 1.426435 0.000000 2.284483 8.093929 6.663853 4.515446 4.616350 3.779998 5.670862 4.493896 6.348509 5.914410 6.408657 5.831155 2.285593 6.794459 7.728918 6.720359 1.448768 8.408720 7.968264 0.000000 1.404995 7.891453 6.618872 4.378161 4.989532 3.668451 5.988560 4.727005 6.556343 5.824870 6.880608 6.336019 2.261898 6.675991 8.270352 7.313781 2.274421 9.030513 8.612463 1.384115 0.000000 2.544959 5.001127 4.836472 2.109522 2.985218 1.112249 3.188554 2.154586 3.660233 2.866982 4.274922 4.163819 2.117979 4.176621 5.627290 5.430566 3.439586 6.601862 6.519966 4.322572 3.892753 0.000000 6.428105 2.986527 3.830947 3.485037 4.393862 3.987380 2.173837 3.364308 1.106761 2.205828 2.953626 4.236183 5.347105 2.859891 3.303451 5.411692 6.047444 4.688211 5.573401 7.412897 7.567142 4.366810 0.000000 5.887718 3.423755 3.062662 2.970634 4.299632 3.669075 2.169350 3.178172 1.109768 2.212362 3.138075 4.304481 4.687399 2.638591 3.669587 5.539860 5.083441 5.036367 5.820306 6.440089 6.808729 4.442052 1.782346 0.000000 4.832263 2.489570 3.280729 2.108232 4.323735 2.742622 2.858193 3.063460 2.184178 1.105323 4.138948 4.864851 4.175565 2.148061 5.074359 6.210165 5.299318 6.354644 6.835246 6.415437 6.150148 2.675580 2.416508 3.085711 0.000000 3.408040 3.961620 2.535092 1.029211 4.234453 2.119916 3.272801 2.959360 2.902916 2.097146 4.638424 5.088960 2.574413 2.601229 5.778140 6.463327 3.216053 7.001550 7.291376 4.229717 4.288602 2.960145 3.914893 2.915991 2.982601 0.000000 3.889882 7.266911 6.920505 4.292172 1.018312 2.894141 3.259276 2.153872 4.645426 4.905219 3.277758 2.163865 2.948139 6.362605 4.558971 2.928496 3.130694 4.946318 4.292665 4.145401 4.491510 3.142934 5.356497 5.198398 5.001417 4.683690 0.000000 7.955604 5.817172 6.328801 5.637782 4.482575 5.571331 2.987074 4.261712 3.251136 4.785660 2.191528 3.468962 6.648564 5.598795 1.096015 3.980942 6.908795 2.179389 3.462286 8.353848 8.865846 6.082218 2.892766 3.371274 5.036922 5.891236 5.464284 0.000000 6.767730 8.983858 8.940903 6.682512 2.899593 5.492535 4.518702 4.220403 6.003858 6.856318 3.497869 2.194597 5.745460 8.286002 3.980819 1.095853 5.629854 3.467222 2.185413 6.639390 7.231406 5.752996 6.376814 6.453017 6.918056 7.028829 2.888084 5.076755 0.000000 3.333574 7.121564 5.812262 3.779580 3.186654 3.076284 3.952694 3.077342 4.760366 4.850276 4.499749 4.085839 2.207599 5.839043 5.698353 5.010737 1.088562 6.378059 6.085195 2.276725 3.329380 4.007276 5.816442 4.706894 5.521235 3.424195 3.101415 6.303473 5.170884 0.000000 9.351120 8.266496 8.729073 7.643658 5.276395 7.191788 4.788861 5.696314 5.547567 7.018756 3.432305 3.896799 8.046750 8.009402 2.172096 3.452672 8.089632 1.095709 2.181035 9.454483 10.103892 7.631462 5.295934 5.704194 7.170523 7.909535 6.037444 2.507754 4.357657 7.375199 0.000000 8.879680 9.560439 9.788603 8.047494 4.700313 7.162361 5.346735 5.681354 6.580846 7.818437 3.928471 3.410564 7.697177 9.083487 3.451787 2.170409 7.585984 2.183504 1.095745 8.759933 9.441906 7.505790 6.628446 6.886475 7.905265 8.354005 5.086089 4.354151 2.511284 6.927337 2.496915 0.000000 3.334489 9.037880 7.477106 5.501313 5.384652 4.811479 6.511045 5.391528 7.217180 6.881171 7.135969 6.498952 3.339058 7.705153 8.393142 7.254164 2.275767 8.980667 8.475273 1.088106 2.209173 5.395136 8.296436 7.206039 7.442049 5.108923 4.865077 9.040347 7.092931 2.758776 9.998997 9.193103 0.000000 2.115716 8.596309 7.337182 5.209671 5.959929 4.571549 6.990810 5.714265 7.509475 6.653869 7.903811 7.328762 3.263783 7.425514 9.304801 8.274202 3.353343 10.056948 9.601063 2.279784 1.086224 4.624031 8.495066 7.791321 6.900552 5.152523 5.400258 9.900872 8.127580 4.392351 11.137144 10.407528 2.788444 0.000000 7.389147 0.996200 2.406069 4.351380 7.408437 5.681276 5.413272 6.053393 3.971054 3.280230 6.599919 7.716736 6.816004 1.968639 7.065148 9.029572 7.700211 8.461867 9.340038 8.722489 8.524224 5.882619 3.794613 4.029585 3.459506 4.535251 8.175982 6.513008 9.898604 7.792752 8.999843 10.408601 9.628450 9.193248 0.000000 C16H14N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:18,19,20,15,16,17,21,9,11,7,12,10,13,8,6,14,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,16.3,20.1/rA:35OOO1NNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s13;s15;s16s18;s17;s1s20;s6;s9;s9;s10;s4;s5;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3410661 0.2506660 0.1532151 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= 11935 NPrTT= 61908 LenC2= 10482 LenP2D= 33928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -951.715116898602 -951.669978938799 0.045137959803 -951.942731693192 -0.272752754393 -951.763228319822 0.179503373370 -952.024199777103 -0.260971457281 -952.049515796268 -0.025316019165 -952.051929135984 -0.002413339716 -952.052093412527 -0.000164276543 -952.052107232852 -0.000013820325 -952.051994390444 0.000112842409 -952.051993769012 0.000000621432 -952.051994939297 -0.000001170285 -952.051995001919 -0.000000062622 -952.051995065669 -0.000000063750 -952.051995073044 -0.000000007375 -952.051995073255 -0.000000000211 -952.051995073321 -0.000000000066 -952.051995073299 0.000000000022 -952.051995073 18 9.475413061986e+02 -5.382546789286e+03 1.902023443894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411478529. IVT= 193228 IEndB= 193228 NGot= 2818572288 MDV= 2413919600 LenX= 2413919600 LenY= 2413862515 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295768. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.71D+02 1.01D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.34D+02 2.90D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.95D-01 7.28D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.79D-04 1.40D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.78D-08 2.57D-05. 12 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.75D-12 2.92D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.37D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.876 -10.582 209.036 -9.555 2.795 117.854 434.669 -33.461 378.646 -32.628 9.569 240.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2639.400S 2017-08-27T00:37:01.000+02:00 -18.83564 -18.81856 -18.77404 -14.04318 -13.99255 -10.04301 -9.96861 -9.96402 -9.96106 -9.95462 -9.93897 -9.93827 -9.91840 -9.91817 -9.91223 -9.90560 -9.90397 -9.90234 -9.90049 -9.90022 -9.89631 -1.02416 -1.02373 -0.94438 -0.90089 -0.84716 -0.76383 -0.74170 -0.73301 -0.72342 -0.68357 -0.66826 -0.66282 -0.61879 -0.61125 -0.56051 -0.55003 -0.54776 -0.53241 -0.51415 -0.50464 -0.48956 -0.48115 -0.46005 -0.44298 -0.43356 -0.42264 -0.41474 -0.41393 -0.39987 -0.39858 -0.38581 -0.38486 -0.38231 -0.38167 -0.36982 -0.36075 -0.35573 -0.35069 -0.33941 -0.33508 -0.32741 -0.32525 -0.31043 -0.29552 -0.29176 -0.28230 -0.25850 -0.24300 -0.24096 -0.21687 -0.19837 -0.18436 -0.17695 -0.05776 -0.04659 -0.04371 -0.01209 0.01002 0.02142 0.03118 0.05591 0.06833 0.08102 0.09294 0.10240 0.10763 0.10961 0.11524 0.11679 0.12209 0.12977 0.13179 0.13364 0.13936 0.14308 0.14984 0.15452 0.16350 0.17554 0.18972 0.19167 0.19688 0.20260 0.20835 0.21108 0.22197 0.22865 0.24000 0.25862 0.26204 0.26686 0.27369 0.27982 0.28073 0.28562 0.28698 0.29308 0.30359 0.30974 0.31658 0.32101 0.32443 0.33128 0.34379 0.34630 0.34929 0.35639 0.35701 0.36055 0.36343 0.37372 0.37959 0.38670 0.39114 0.39602 0.39868 0.40693 0.40994 0.41292 0.42183 0.42822 0.44311 0.44775 0.45733 0.45756 0.46742 0.47592 0.48710 0.49057 0.50953 0.51321 0.53548 0.55105 0.55660 0.57200 0.57985 0.59169 0.60035 0.60210 0.61568 0.62108 0.63032 0.63507 0.65906 0.67004 0.68655 0.69657 0.70666 0.71519 0.72995 0.74354 0.76992 0.77949 0.78741 0.80403 0.81102 0.82847 0.84550 0.84633 0.86298 0.87424 0.89183 0.90239 0.91321 0.93015 0.94208 0.94923 0.97653 0.98981 0.99305 1.02095 1.02872 1.05493 1.07054 1.08315 1.10057 1.12406 1.13121 1.14836 1.15744 1.16863 1.18691 1.19485 1.23793 1.26170 1.26966 1.30686 1.36434 1.39195 1.46098 1.46261 1.52033 1.60788 1.61250 1.71480 1.76659 22.30767 22.40354 22.43097 22.47095 22.51896 22.57007 22.58223 22.58955 22.60685 22.64482 22.67105 22.68320 22.69792 22.71095 22.76766 22.82187 31.53061 31.53896 41.45628 41.50686 41.52406 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 35 O O O N N C 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 -0.216499 -0.413715 -0.227865 -0.326284 -0.479305 -0.244090 0.154850 0.146437 -0.537050 -0.189536 0.159791 0.196730 0.271419 0.137941 -0.416945 -0.369719 -0.415203 -0.254083 -0.220537 -0.264301 -0.176325 0.250906 0.237104 0.232178 0.272964 0.293624 0.314873 0.232826 0.231673 0.277908 0.220242 0.221250 0.255369 0.262278 0.381095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.216499 -0.032621 -0.227865 -0.032660 -0.164432 0.006816 0.154850 0.146437 -0.067768 0.083428 0.159791 0.196730 0.271419 0.137941 -0.184119 -0.138046 -0.137295 -0.033841 0.000713 -0.008932 0.085953 0.00000 -3.07519269e-01 -6.84767236e-01 -1.51223689e-02 2.48875615e+02 -1.05816229e+01 2.09035836e+02 -9.55465269e+00 2.79469223e+00 1.17854225e+02 -7.9668 -0.0008 0.0004 0.0004 2.2610 8.0752 32.8537 43.5099 49.6397 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8419 43.4878 49.6171 51.8210 58.7141 104.6740 120.5423 161.9089 180.9603 216.4320 259.0497 277.0788 284.9717 297.9417 322.2741 335.8749 425.4337 437.7886 505.0702 516.4841 522.8238 561.4681 573.6771 577.5011 581.5799 595.9748 609.3823 615.0218 647.8977 665.7330 706.8296 735.5081 743.3226 749.9226 756.3639 760.3643 765.7543 828.4295 836.8863 851.8968 872.6870 873.4284 883.4371 903.9628 930.1177 933.0386 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