Gaussian 09 GINC-KIMIK2025 CBGUSER 000273443 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.13879999999983 0 1 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7768.inp" -scrdir="/scratch/" chk=000273443.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273443 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 16 17 17 17 19 19 19 8 11 8 12 13 15 19 15 13 14 28 18 9 10 13 20 21 15 22 23 12 24 25 26 27 16 17 18 29 30 31 32 33 34 35 36 37 1.4323 1.4557 1.4441 1.455 1.2185 1.3758 1.4537 1.209 1.3941 1.4965 1.0295 1.1533 1.5266 1.5428 1.523 1.1178 1.1118 1.5013 1.1163 1.1152 1.5334 1.1047 1.1013 1.0999 1.1078 1.5336 1.5331 1.4892 1.0953 1.0954 1.1055 1.0962 1.0956 1.1041 1.0951 1.0953 1.0943 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 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 A66 8 8 15 13 13 14 1 1 1 2 2 9 8 8 8 13 13 20 8 8 8 15 15 22 1 1 1 12 12 24 2 2 2 11 11 26 3 3 6 6 6 6 16 16 17 4 4 5 14 14 14 29 29 30 14 14 14 32 32 33 4 4 4 35 35 36 1 2 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 11 12 19 14 28 28 2 9 10 9 10 10 13 20 21 20 21 21 15 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 6 9 9 16 17 18 17 18 18 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.07 108.7826 117.0433 122.0618 119.4048 118.2582 105.9324 109.4736 111.3472 108.8998 109.2423 111.7515 116.1103 109.0652 109.9477 106.5048 108.7433 105.9509 114.5622 108.357 110.2891 108.279 109.2294 105.7294 105.3053 105.9409 105.1058 113.5208 114.7243 111.2756 104.4086 104.9849 107.0337 115.3311 112.9392 111.2204 122.6398 121.7503 115.4972 110.762 110.0323 106.4741 111.6655 108.6366 109.11 121.9328 107.6072 130.3975 112.4521 111.8465 110.1943 107.9928 106.8303 107.2615 112.2774 111.8401 110.1553 107.8797 107.0724 107.3753 110.4474 102.6827 108.5251 112.0372 110.941 111.8649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 7 7 18 18 14 14 2 2 -1 -2 180.6942 estimate D2E/DX2|estimate D2E/DX2 179.524 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 11 11 11 8 8 8 12 12 12 8 8 8 19 19 15 15 15 14 14 28 28 13 13 13 28 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 8 8 20 20 21 21 8 8 22 22 23 23 1 1 1 24 24 24 25 25 25 6 6 6 17 17 17 18 18 18 6 6 6 16 16 16 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 8 8 8 12 12 12 15 15 19 19 19 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 9 10 12 24 25 1 9 10 11 26 27 5 10 35 36 37 3 9 3 9 16 17 18 16 17 18 13 20 21 13 20 21 13 20 21 15 22 23 15 22 23 15 22 23 3 6 3 6 3 6 4 5 4 5 4 5 2 26 27 2 26 27 2 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -16.5388 -133.812 102.117 3.1659 -117.3961 124.7012 24.1413 141.7987 -95.8989 -21.8091 -143.5489 98.1637 2.2161 179.6198 -46.0446 -165.672 75.773 4.1969 -179.6028 178.0632 -5.7365 57.5054 -66.4452 175.4422 -116.4284 119.621 1.5084 52.1232 -68.1505 176.08 -63.2691 176.4573 60.6877 175.957 55.6834 -60.0861 -32.2891 -153.2861 91.4242 84.3641 -36.6329 -151.9226 -155.0617 83.9413 -31.3484 -132.6438 51.119 -11.0009 172.7619 102.7787 -73.4585 129.8407 -53.0528 -109.1194 67.9872 5.5629 -177.3305 11.2364 125.8802 -104.686 126.6823 -118.6739 10.7599 -103.8172 10.8266 140.2604 56.6214 178.3411 -62.4435 179.6315 -58.6488 60.5666 -59.9884 61.7313 -179.0533 -56.5313 -177.9728 62.699 -179.9557 58.6027 -60.7255 59.9418 -61.4998 179.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10019 LenP2D= 32254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.95D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00116 0.00151 0.00235 0.00322 0.00331 0.00453 0.00608 0.00954 0.01080 0.01553 0.02035 0.03296 0.03749 0.04062 0.04239 0.04381 0.04605 0.04946 0.05074 0.05181 0.05380 0.05537 0.05596 0.05625 0.05659 0.05828 0.05840 0.06060 0.06191 0.07119 0.08124 0.09093 0.09218 0.09477 0.09977 0.10053 0.10182 0.10450 0.10573 0.11021 0.11141 0.12098 0.13326 0.13824 0.14773 0.15748 0.15969 0.15983 0.16005 0.16015 0.16026 0.16060 0.16113 0.16259 0.16376 0.19759 0.20080 0.20731 0.22142 0.22890 0.23531 0.23995 0.24756 0.25170 0.26489 0.27649 0.27950 0.28743 0.29235 0.29477 0.29982 0.31640 0.31860 0.31986 0.32361 0.32474 0.32703 0.32853 0.33184 0.33231 0.33309 0.33515 0.33671 0.33831 0.34119 0.34188 0.34201 0.34216 0.34261 0.34269 0.34632 0.34972 0.35710 0.36139 0.37655 0.38289 0.42635 0.43209 0.46175 0.48388 0.58734 0.84281 0.99784 1.27402 RFO step: Lambda=-1.85077866D-08. 1 2 3 0.00115108 0.00000224 0.00000000 0.00000230 0.00000078 0.00000078 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 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 A66 A67 A68 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 2.79461 2.81545 2.80026 2.81784 2.39981 2.62758 2.80612 2.36979 2.60653 2.81760 1.95148 2.25449 2.90800 2.96526 2.91354 2.08356 2.09326 2.87183 2.08660 2.08131 2.91990 2.08188 2.08755 2.07933 2.08394 2.94664 2.94455 2.81392 2.08486 2.08510 2.08096 2.08402 2.08521 2.08198 2.08378 2.07580 2.08365 1.89724 1.84348 2.02104 2.16281 2.01904 2.10077 1.83971 1.91607 1.93485 1.91400 1.92976 1.92758 2.06471 1.88497 1.89326 1.84643 1.89455 1.87121 1.97889 1.87877 1.91606 1.90214 1.89149 1.89495 1.82858 1.88998 1.88328 1.95776 1.96404 1.93421 1.79691 1.86285 1.91064 1.99385 1.94678 1.94367 2.16772 2.10500 2.00916 1.94118 1.93501 1.85487 1.93259 1.89371 1.90409 2.14711 1.92915 2.20687 1.93263 1.92139 1.89475 1.90049 1.90347 1.91095 1.93205 1.92476 1.89090 1.90080 1.90693 1.90822 1.92438 1.82789 1.91725 1.94406 1.90876 1.94037 3.15753 3.13085 -0.24437 -2.30453 1.84423 -0.13937 -2.23165 1.95691 0.54779 2.60934 -1.54418 -0.62444 -2.72934 1.44812 0.03632 -3.11649 -1.01071 -3.10389 1.09411 0.03490 3.12192 3.14026 -0.05590 1.03076 -1.12766 3.08858 -2.07299 2.05178 -0.01517 0.99226 -1.10208 -3.12472 -1.02122 -3.11557 1.14498 3.13099 1.03665 -0.98599 -0.27781 -2.38315 1.84039 1.75600 -0.34934 -2.40898 -2.40551 1.77233 -0.28731 -2.47682 0.71721 -0.36265 2.83138 1.64080 -1.44836 1.96853 -1.18476 -2.22258 0.90732 -0.16340 2.96649 0.46407 2.47669 -1.58309 2.51046 -1.76011 0.46330 -1.57750 0.43511 2.65852 1.00612 3.10863 -1.08301 -3.11727 -1.01476 1.07679 -1.02805 1.07445 -3.11719 -1.00690 -3.11163 1.08371 3.11295 1.00822 -1.07963 1.02997 -1.07476 3.12058 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 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0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00012 -0.00003 0.00016 -0.00011 -0.00001 0.00012 -0.00002 -0.00002 -0.00089 -0.00085 -0.00084 0.00092 0.00090 0.00093 0.00050 0.00040 0.00039 0.00008 0.00001 0.00001 -0.00004 -0.00007 -0.00468 -0.00447 -0.00467 0.00009 0.00008 -0.00017 -0.00019 -0.00005 -0.00009 -0.00004 0.00023 0.00019 0.00024 -0.00034 -0.00038 -0.00039 -0.00027 -0.00031 -0.00032 -0.00028 -0.00032 -0.00032 0.00038 0.00037 0.00041 0.00041 0.00041 0.00044 0.00042 0.00042 0.00045 0.00004 0.00006 0.00009 0.00011 0.00011 0.00013 0.00017 0.00015 0.00021 0.00019 0.00011 0.00009 -0.00059 -0.00051 -0.00060 -0.00046 -0.00038 -0.00047 -0.00056 -0.00048 -0.00057 0.00000 0.00001 0.00001 0.00004 0.00005 0.00005 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00002 2.79457 2.81544 2.80022 2.81782 2.39979 2.62756 2.80614 2.36983 2.60657 2.81763 1.95146 2.25452 2.90799 2.96528 2.91354 2.08355 2.09326 2.87186 2.08661 2.08131 2.91998 2.08188 2.08755 2.07933 2.08395 2.94661 2.94454 2.81395 2.08486 2.08511 2.08097 2.08403 2.08522 2.08198 2.08380 2.07580 2.08363 1.89720 1.84342 2.02098 2.16279 2.01908 2.10074 1.83969 1.91598 1.93495 1.91401 1.92977 1.92757 2.06464 1.88502 1.89324 1.84647 1.89457 1.87121 1.97899 1.87877 1.91608 1.90209 1.89145 1.89491 1.82864 1.89009 1.88322 1.95771 1.96405 1.93416 1.79696 1.86289 1.91066 1.99387 1.94670 1.94365 2.16771 2.10508 2.00910 1.94119 1.93502 1.85486 1.93261 1.89371 1.90404 2.14709 1.92919 2.20684 1.93263 1.92141 1.89476 1.90049 1.90346 1.91093 1.93204 1.92478 1.89093 1.90079 1.90691 1.90821 1.92426 1.82786 1.91741 1.94395 1.90874 1.94049 3.15751 3.13083 -0.24526 -2.30538 1.84339 -0.13845 -2.23076 1.95783 0.54829 2.60974 -1.54379 -0.62437 -2.72932 1.44813 0.03628 -3.11656 -1.01539 -3.10836 1.08944 0.03499 3.12200 3.14009 -0.05609 1.03071 -1.12775 3.08854 -2.07276 2.05196 -0.01493 0.99192 -1.10246 -3.12511 -1.02149 -3.11588 1.14466 3.13072 1.03634 -0.98631 -0.27744 -2.38278 1.84080 1.75642 -0.34893 -2.40854 -2.40509 1.77275 -0.28686 -2.47678 0.71727 -0.36256 2.83148 1.64091 -1.44823 1.96871 -1.18460 -2.22237 0.90751 -0.16329 2.96658 0.46348 2.47618 -1.58369 2.51000 -1.76048 0.46283 -1.57806 0.43464 2.65795 1.00612 3.10864 -1.08300 -3.11723 -1.01471 1.07684 -1.02805 1.07446 -3.11718 -1.00688 -3.11160 1.08371 3.11293 1.00821 -1.07966 1.02997 -1.07475 3.12056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.007334 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.377322e-08 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 1 1 2 2 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 16 16 16 17 17 17 19 19 19 8 11 8 12 13 15 19 15 13 14 28 18 9 10 13 20 21 15 22 23 12 24 25 26 27 16 17 18 29 30 31 32 33 34 35 36 37 1.4788 1.4899 1.4818 1.4911 1.2699 1.3905 1.4849 1.254 1.3793 1.491 1.0327 1.193 1.5388 1.5691 1.5418 1.1026 1.1077 1.5197 1.1042 1.1014 1.5451 1.1017 1.1047 1.1003 1.1028 1.5593 1.5582 1.4891 1.1033 1.1034 1.1012 1.1028 1.1034 1.1017 1.1027 1.0985 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 8 8 15 13 13 14 1 1 1 2 2 9 8 8 8 13 13 20 8 8 8 15 15 22 1 1 1 12 12 24 2 2 2 11 11 26 3 3 6 6 6 6 16 16 17 4 4 5 14 14 14 29 29 30 14 14 14 32 32 33 4 4 4 35 35 36 1 2 4 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 11 12 19 14 28 28 2 9 10 9 10 10 13 20 21 20 21 21 15 22 23 22 23 23 12 24 25 24 25 25 11 26 27 26 27 27 6 9 9 16 17 18 17 18 18 5 10 10 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 108.7036 105.6235 115.7968 123.9198 115.6825 120.3651 105.4079 109.7826 110.8588 109.6641 110.5672 110.4423 118.299 108.0007 108.476 105.7924 108.5497 107.2125 113.3823 107.6456 109.7823 108.9843 108.3743 108.5727 104.7698 108.2879 107.9042 112.1716 112.5314 110.822 102.9555 106.7337 109.4717 114.2392 111.5423 111.3643 124.2013 120.6079 115.1165 111.2213 110.8677 106.2761 110.7295 108.5015 109.0961 123.0204 110.532 126.4441 110.7318 110.0876 108.561 108.8899 109.0609 109.4895 110.6985 110.2809 108.3403 108.9077 109.2589 109.3327 110.2586 104.7305 109.8503 111.3863 109.3637 111.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 7 18 14 2 -1 180.9129 -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 11 11 11 8 8 8 12 12 12 8 8 8 19 19 15 15 15 14 14 28 28 13 13 13 28 28 28 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 8 8 20 20 21 21 8 8 22 22 23 23 1 1 1 24 24 24 25 25 25 6 6 6 17 17 17 18 18 18 6 6 6 16 16 16 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 11 11 11 8 8 8 12 12 12 15 15 19 19 19 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 9 10 12 24 25 1 9 10 11 26 27 5 10 35 36 37 3 9 3 9 16 17 18 16 17 18 13 20 21 13 20 21 13 20 21 15 22 23 15 22 23 15 22 23 3 6 3 6 3 6 4 5 4 5 4 5 2 26 27 2 26 27 2 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -14.0013 -132.0401 105.6666 -7.9854 -127.8644 112.1225 31.3858 149.5042 -88.475 -35.7779 -156.3795 82.9711 2.081 -178.5619 -57.9092 -177.8397 62.688 1.9997 178.8731 179.9237 -3.2029 59.0581 -64.6104 176.9625 -118.7734 117.5581 -0.869 56.8523 -63.1447 -179.0334 -58.5118 -178.5087 65.6025 179.3927 59.3958 -56.4929 -15.9176 -136.5447 105.4466 100.6116 -20.0155 -138.0242 -137.8258 101.5471 -16.4616 -141.9113 41.0931 -20.7785 162.2259 94.0108 -82.9848 112.7887 -67.8815 -127.3442 51.9856 -9.3623 169.9675 26.5893 141.9038 -90.7044 143.8387 -100.8467 26.5451 -90.3844 24.9302 152.3219 57.6466 178.1112 -62.0519 -178.6062 -58.1416 61.6953 -58.9032 61.5615 -178.6017 -57.6913 -178.2833 62.0918 178.3587 57.7667 -61.8582 59.013 -61.579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.13879999999983 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296257 0.000000 3.688710 4.215025 0.000000 3.647043 4.471306 6.557482 0.000000 3.129639 3.345158 6.610127 2.261418 0.000000 3.344247 2.769864 2.293677 6.545392 5.854410 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8.024131 6.574419 4.784333 5.966075 7.311700 4.190894 1.795234 0.000000 4.708421 5.231379 2.431123 7.803427 7.777187 2.767982 4.520312 5.035183 4.296833 6.522548 5.070118 5.748562 2.847299 2.176508 7.306282 1.101198 2.798052 3.421509 8.799637 4.566816 5.008095 7.128999 6.699205 5.941670 4.331515 5.827656 6.795147 3.694577 1.795365 1.800239 0.000000 6.094168 4.996297 3.684095 8.844875 8.538564 2.759496 3.579805 5.471853 4.593121 6.757922 6.329309 6.021812 3.451299 2.204293 8.037972 3.528217 1.102818 2.734851 10.157713 5.378326 4.467724 6.811454 6.937616 7.426335 5.919165 5.818144 6.966672 3.272553 4.379434 3.802035 3.811255 0.000000 6.705081 6.064763 4.063908 9.764330 9.451767 3.464793 3.590910 6.448313 5.602158 7.890861 6.831474 6.833525 4.171434 2.199433 9.015557 2.793013 1.103446 2.749410 10.967498 6.246149 5.760623 8.108061 8.102234 7.871650 6.162051 6.550409 7.882647 4.183442 3.804336 2.566916 3.137741 1.795121 0.000000 5.800719 5.405411 2.496989 8.537332 8.591260 2.757672 4.533852 5.430634 4.292595 6.769178 6.301132 6.410208 2.883334 2.173049 7.959622 2.795993 1.101734 3.426042 9.798744 4.767159 4.426200 7.096688 6.787527 7.350250 5.816738 6.418619 7.400304 3.678317 3.808003 3.140327 2.577018 1.797648 1.798982 0.000000 5.035928 6.098912 8.357168 2.134221 2.678942 8.182220 10.445112 5.255123 6.341085 4.126402 5.513568 5.803294 7.635933 9.540693 2.715031 9.739320 10.638694 9.956634 1.102688 6.064344 6.748988 4.567681 4.335589 4.970419 6.527723 6.820030 5.130209 7.716604 9.146201 10.802030 9.609087 10.723999 11.621023 10.519181 0.000000 5.132396 6.619146 7.878659 2.059412 3.798158 8.215892 10.874959 5.447810 6.175591 4.450262 5.981893 6.564262 7.411942 9.547006 3.311745 9.587529 10.539187 10.212388 1.098465 5.599277 6.658465 5.180010 4.284936 5.561616 6.867709 7.642797 6.143545 7.966753 9.074557 10.657274 9.257397 10.729302 11.521317 10.239763 1.818221 0.000000 4.104487 5.769426 7.450238 2.129026 2.763191 7.429715 9.726248 4.780831 5.795250 4.124231 4.625978 5.373108 6.855984 8.665387 2.743147 8.609364 9.846661 9.167353 1.102618 5.427923 6.466328 4.888735 4.378187 4.000787 5.481811 6.386583 4.976769 7.109366 7.943043 9.639289 8.427426 10.106121 10.760103 9.689356 1.799429 1.815873 0.000000 0.7929675 0.1948345 0.1752218 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= 216 217 217 217 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10009 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 217 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.071672606531 -951.970882566309 0.100790040223 -952.324535158059 -0.353652591751 -952.305387602855 0.019147555205 -952.429539994405 -0.124152391551 -952.471895860931 -0.042355866526 -952.473384188430 -0.001488327499 -952.473826417365 -0.000442228935 -952.473838007585 -0.000011590220 -952.473841618847 -0.000003611261 -952.473859232063 -0.000017613217 -952.473859631293 -0.000000399230 -952.473859614807 0.000000016487 -952.473859739627 -0.000000124821 -952.473859752155 -0.000000012527 -952.473859753268 -0.000000001113 -952.473859753329 -0.000000000061 -952.473859753320 0.000000000009 -952.473859753 18 9.490871713480e+02 -5.319445698777e+03 1.872056572374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43243734e+00 -1.23622475e-01 8.30555188e-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 36 37 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003082437 -0.022437732 -0.005873637 0.016718514 0.008602482 0.015922366 0.024933608 -0.066136174 -0.007716875 0.000033538 -0.014518602 0.010079933 0.001518896 0.055156797 -0.039604670 0.000623929 0.003697163 -0.002452060 0.024047227 0.085405870 -0.017329595 -0.005255248 -0.001454062 0.015813236 -0.008168727 -0.011443451 0.012572495 0.003061397 -0.005297764 0.022269502 -0.003375772 -0.002598066 -0.016859669 -0.004812599 0.019834593 -0.001194304 -0.015447295 0.062154470 0.005764546 -0.006912299 0.006017384 0.003527627 -0.000595639 -0.046248618 0.035977130 -0.000907384 -0.014806579 -0.009447997 0.007421862 -0.011315371 0.008967521 -0.024679075 -0.085006028 0.017645990 -0.006465178 -0.003599628 0.001860697 0.004572195 0.007864641 -0.002472954 -0.001591085 0.001660263 -0.003034049 0.001860721 -0.002581651 -0.005027046 0.000199210 0.006616237 -0.006611743 0.004216105 0.006992722 -0.002692522 0.001106415 0.005518355 -0.003294873 -0.000540262 0.001867284 -0.005898700 0.003107215 -0.001289450 -0.006982525 -0.004191906 -0.004975312 0.002427699 -0.003598106 0.005281797 -0.002116013 0.006059435 0.002382124 -0.000837308 0.000740091 0.002948998 0.002838165 -0.001345276 0.005023490 0.002600613 0.004752248 0.001575670 -0.004001880 -0.002147483 0.001240801 -0.002628610 -0.003199513 0.004243123 -0.002036079 -0.005826496 -0.000258351 -0.003561840 -0.002830827 -0.000117426 -0.006592570 0.085405870 0.018617496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.494501231319 -952.494528509425 -0.000027278106 -952.494528017053 0.000000492372 -952.494528677622 -0.000000660569 -952.494528725501 -0.000000047879 -952.494528743845 -0.000000018344 -952.494528744865 -0.000000001020 -952.494528745155 -0.000000000291 -952.494528745155 0.000000000000 -952.494528745 9 9.480424697770e+02 -5.281894671703e+03 1.853973117264e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 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 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13243 0.85927 0.94584 0.94007 1.34732 1.10762 0.94396 0.46053 0.35710 0.19058 1.13243 0.85930 0.94331 0.94247 1.23006 1.02923 1.14045 0.42373 0.25652 0.37295 1.13251 0.85920 0.97044 0.86495 1.25356 1.05752 1.07016 0.41807 0.24988 0.40305 1.13243 0.85924 0.95684 0.88481 1.06078 1.16051 1.18800 0.25304 0.35454 0.40410 1.13252 0.85916 0.97313 0.86357 1.21844 1.09145 1.07111 0.42285 0.30480 0.32609 1.15919 0.83103 0.82084 0.76392 0.96853 1.00412 1.13233 0.16231 0.17852 0.44003 1.16045 0.82961 0.95411 0.75212 0.82827 1.03402 0.84436 0.21486 0.16564 0.21993 1.17471 0.81377 0.77029 0.43474 0.86751 0.77215 0.76517 0.06390 -0.01412 -0.04163 1.17422 0.81403 0.72425 0.69314 0.87141 0.91518 0.91355 0.13917 0.15592 0.19185 1.17422 0.81407 0.72484 0.70286 0.84429 0.96456 0.89336 0.06411 0.22579 0.14867 1.17444 0.81416 0.75068 0.60874 0.97030 0.73610 0.87575 0.19988 0.06198 0.10880 1.17443 0.81412 0.75002 0.63266 0.97294 0.88854 0.72544 0.22627 0.11529 0.05763 1.17456 0.81405 0.78932 0.26687 0.87612 0.84464 0.75337 0.06671 0.05177 0.13069 1.17444 0.81402 0.74222 0.47667 0.80005 0.84172 0.90097 -0.02593 -0.01996 -0.02189 1.17467 0.81392 0.80981 0.24170 0.82902 0.78448 0.80807 0.07363 0.06925 0.09944 1.17424 0.81429 0.72570 0.71524 0.93473 0.92040 0.85547 0.20544 0.20161 0.13226 1.17424 0.81430 0.72585 0.71354 0.88912 0.93921 0.88252 0.16218 0.22001 0.15842 1.17467 0.81361 0.78734 0.36763 0.79087 0.92593 0.78314 0.23882 0.13380 0.23450 1.17437 0.81432 0.75232 0.67496 0.77898 0.98410 0.86655 0.11411 0.20081 0.14386 0.50408 0.23505 0.50529 0.24616 0.50282 0.23820 0.50868 0.23379 0.51215 0.24627 0.51534 0.26077 0.51325 0.24067 0.51065 0.21693 0.47224 0.14695 0.50954 0.27218 0.50941 0.26826 0.50378 0.21685 0.50933 0.26494 0.50924 0.26937 0.50443 0.22220 0.50918 0.24746 0.51270 0.24975 0.50960 0.24439 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 36 37 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284708 -0.330452 -0.279344 -0.254281 -0.263129 -0.460824 -0.003364 0.393501 -0.592725 -0.556762 -0.300818 -0.357339 0.231912 0.317711 0.296004 -0.679395 -0.679392 -0.250311 -0.504380 0.260868 0.248555 0.258980 0.257527 0.241578 0.223885 0.246080 0.272416 0.380810 0.218277 0.222329 0.279365 0.225730 0.221391 0.273377 0.243360 0.237552 0.246014 0.00000 -1.34935301e+00 5.05392477e-02 5.91853401e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4297 0.1285 0.1504 3.4354 -103.5306 -129.8488 -106.3643 -3.4220 1.9364 2.6621 9.7173 -16.6009 6.8836 -3.4220 1.9364 2.6621 -118.1373 31.7184 37.9921 -45.2014 -83.9693 12.8477 -10.6203 3.6834 11.2570 11.4146 -5549.3669 -1280.7126 -690.3027 19.9756 256.2130 81.2183 156.6355 108.8492 121.5186 -1416.1652 -1154.7718 -323.6476 170.3664 48.8916 10.0943 0 -952.4945287 7.296E-9 1.383E-5 7.2245898,-12.3423991,5.1178093,-2.5441731,1.4396382,1.9792328 C01 [X(C12H18N2O5)] -1.349353 0.0505392 0.0591853 @ 0.000009312 -0.000025026 0.000004123 0.000027993 0.000010757 0.000021066 -0.000011447 0.000047984 0.000002829 -0.000022543 -0.000009684 0.000021953 -0.000006118 0.000013198 -0.000022748 -0.000020769 0.000026355 0.000019172 0.000003272 0.000025780 -0.000013242 -0.000023346 -0.000000211 -0.000006202 -0.000010280 -0.000004812 0.000016042 0.000021767 0.000003441 -0.000018580 -0.000011307 0.000023047 0.000009094 0.000000402 0.000001423 -0.000019108 0.000006414 -0.000068181 -0.000010347 0.000017895 -0.000034926 -0.000016776 0.000019546 -0.000000165 0.000017515 -0.000003309 0.000006663 0.000014002 -0.000004482 0.000008907 -0.000001529 0.000002602 -0.000021216 0.000003007 0.000006428 -0.000002450 -0.000015366 0.000005983 0.000003048 0.000007814 -0.000002481 0.000018131 0.000000929 -0.000002891 0.000006807 -0.000002112 -0.000002574 0.000001485 -0.000001860 0.000003174 -0.000007522 -0.000005098 0.000000495 -0.000008029 -0.000005309 -0.000001245 -0.000002422 -0.000007088 -0.000003145 -0.000003742 -0.000006818 0.000001498 -0.000002859 -0.000010519 0.000001024 -0.000006909 0.000001207 0.000000149 -0.000005227 0.000000360 -0.000000465 -0.000002810 0.000002902 0.000001136 0.000004175 -0.000001714 0.000001647 -0.000000922 0.000002165 0.000000290 0.000002830 0.000002643 -0.000002922 -0.000001284 0.000006949 0.000000953 -0.000000701 0.000005845 -0.000002660 0.000005069 0.000004799 252.13879999999983 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000273443 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9042.inp" -scrdir="/scratch/" chk=000273443-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273443 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000248 0.000067 0.092603 0.028420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.988770e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.3845288020 226 528 226 72 72 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 37 37 37 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 0 0 252.13879999999983 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355266 0.000000 3.939182 4.334358 0.000000 3.468600 4.625434 6.324690 0.000000 3.088157 3.650707 6.773105 2.325161 0.000000 3.361086 2.753464 2.341886 6.380514 6.003866 0.000000 5.793878 4.648207 5.519706 9.033203 7.889492 3.422707 0.000000 1.478842 1.481836 3.725021 3.484298 3.214807 3.001025 5.685995 0.000000 2.468902 2.469529 2.446143 4.328382 4.642783 2.466763 5.730864 1.538849 0.000000 2.510324 2.508345 4.943455 2.392722 2.479178 4.494147 7.091096 1.569150 2.552844 0.000000 1.489871 2.375722 4.888962 4.400908 3.181636 3.657885 5.150823 2.412417 3.600377 3.403811 0.000000 2.404357 1.491139 5.337216 4.749583 3.163305 3.654218 4.765580 2.368438 3.676188 3.167950 1.545141 0.000000 3.063967 3.078192 1.269927 5.667261 5.795963 1.379318 4.792728 2.644746 1.541779 3.992062 3.900819 4.142334 0.000000 4.577341 4.065633 2.931414 7.780491 7.319507 1.491007 2.681964 4.449038 3.891795 5.969684 4.632188 4.716981 2.533947 0.000000 2.726110 3.440168 5.985577 1.390456 1.254038 5.558294 7.921769 2.581568 3.787989 1.519706 3.387815 3.459706 5.100928 6.964634 0.000000 4.719488 4.930832 3.108459 8.034389 7.685072 2.517461 3.495985 5.038237 4.534222 6.593554 4.767337 5.305314 3.113422 1.559295 7.363235 0.000000 5.809296 5.119034 3.163788 8.750270 8.508775 2.511219 3.514667 5.436510 4.535177 6.841396 6.058600 6.016981 3.151087 1.558190 8.013663 2.565027 0.000000 5.110885 4.181641 4.351911 8.386106 7.515994 2.384303 1.193022 4.989270 4.808360 6.470849 4.737807 4.544526 3.713843 1.489062 7.383601 2.474331 2.482623 0.000000 4.402405 5.787327 7.539570 1.484936 2.735322 7.585237 10.048580 4.747608 5.692043 3.770984 5.087724 5.599395 6.927381 8.919285 2.436283 9.016892 9.994289 9.462623 0.000000 2.717079 3.410013 2.518774 3.957520 4.801880 3.331784 6.685428 2.152295 1.102573 2.754075 4.099263 4.450865 2.125566 4.639301 3.783126 5.021753 5.208338 5.704189 5.287784 0.000000 3.417290 2.746805 2.985553 4.752800 5.090319 2.913902 6.008159 2.162283 1.107707 2.739283 4.426357 4.159495 2.165807 4.298952 4.191371 5.207241 4.658227 5.137240 6.202576 1.779185 0.000000 3.321889 2.483258 5.563444 3.167949 2.774004 4.798235 7.076930 2.175286 3.123118 1.104183 3.896079 3.200809 4.507131 6.257586 2.149532 7.086054 7.058686 6.580855 4.452144 3.555354 2.979339 0.000000 3.136890 3.346740 4.814499 2.376177 3.317899 4.851452 7.760545 2.201161 2.536590 1.101383 4.289851 4.196837 4.070010 6.330877 2.139574 6.932257 7.022136 7.025787 3.859784 2.383819 2.562269 1.790797 0.000000 2.112701 3.288534 5.818721 4.246713 2.823248 4.746942 6.057868 3.192197 4.482628 3.811061 1.101681 2.210422 4.904640 5.676901 3.327789 5.667996 7.128353 5.734048 4.617276 4.823122 5.316457 4.331406 4.711793 0.000000 2.109974 2.911259 4.654951 5.362337 4.276730 3.334310 4.474612 3.079471 3.925975 4.323644 1.104684 2.217187 3.782325 3.997235 4.438448 3.916596 5.511617 4.052426 6.031045 4.455923 4.813821 4.825298 5.121842 1.816382 0.000000 3.317512 2.092619 5.754003 5.847376 4.155781 3.747789 3.999865 3.282301 4.384212 4.189948 2.234772 1.100335 4.559518 4.534205 4.544519 5.194235 5.850448 4.023010 6.660966 5.267265 4.794922 4.089140 5.196883 2.872906 2.459344 0.000000 2.931264 2.129762 6.203272 4.387559 2.454647 4.656109 5.741549 2.802171 4.268487 3.031729 2.203385 1.102773 5.007768 5.788374 3.020951 6.395014 7.036119 5.597286 5.116515 4.944392 4.638358 2.884747 4.131054 2.412007 3.095142 1.819598 0.000000 3.096717 1.889221 3.221707 6.045882 5.367845 1.032681 3.250558 2.573427 2.525350 4.009624 3.147807 2.794333 2.050260 2.201416 5.052834 3.285857 3.272497 2.489342 7.237723 3.547455 2.868360 4.149644 4.552550 4.245983 2.999865 2.831216 3.773604 0.000000 4.185869 4.660076 3.599549 7.593550 7.077797 2.767559 3.551353 4.773877 4.588203 6.320204 4.022042 4.742584 3.389403 2.206025 6.891257 1.103261 3.528710 2.724237 8.449542 5.062498 5.401495 6.857107 6.778056 4.819352 3.058123 4.633936 5.815114 3.294091 0.000000 5.784528 5.903582 4.023999 9.127452 8.714752 3.467711 3.565686 6.114641 5.601511 7.675583 5.713602 6.211565 4.143759 2.197887 8.440830 1.103387 2.793294 2.736066 10.083709 6.092597 6.213245 8.129982 8.024132 6.574420 4.784333 5.966076 7.311700 4.190895 1.795234 0.000000 4.708420 5.231379 2.431123 7.803426 7.777187 2.767981 4.520312 5.035182 4.296832 6.522547 5.070117 5.748561 2.847298 2.176508 7.306281 1.101198 2.798053 3.421509 8.799636 4.566815 5.008094 7.128999 6.699205 5.941670 4.331514 5.827655 6.795146 3.694577 1.795364 1.800240 0.000000 6.094168 4.996297 3.684095 8.844875 8.538565 2.759497 3.579805 5.471853 4.593121 6.757922 6.329309 6.021812 3.451299 2.204293 8.037972 3.528217 1.102818 2.734851 10.157714 5.378327 4.467725 6.811455 6.937617 7.426335 5.919165 5.818144 6.966671 3.272553 4.379434 3.802036 3.811255 0.000000 6.705080 6.064763 4.063908 9.764330 9.451767 3.464792 3.590910 6.448312 5.602158 7.890861 6.831474 6.833524 4.171434 2.199432 9.015557 2.793013 1.103446 2.749410 10.967498 6.246149 5.760622 8.108061 8.102234 7.871650 6.162050 6.550409 7.882646 4.183442 3.804335 2.566916 3.137741 1.795121 0.000000 5.800719 5.405411 2.496990 8.537332 8.591261 2.757672 4.533852 5.430635 4.292595 6.769178 6.301133 6.410209 2.883335 2.173048 7.959622 2.795992 1.101734 3.426042 9.798745 4.767160 4.426200 7.096688 6.787528 7.350251 5.816738 6.418619 7.400304 3.678317 3.808003 3.140327 2.577018 1.797649 1.798981 0.000000 5.035928 6.098912 8.357168 2.134220 2.678941 8.182220 10.445112 5.255123 6.341085 4.126402 5.513569 5.803294 7.635933 9.540694 2.715031 9.739321 10.638694 9.956634 1.102688 6.064344 6.748988 4.567681 4.335588 4.970419 6.527724 6.820029 5.130209 7.716604 9.146201 10.802031 9.609086 10.724000 11.621023 10.519182 0.000000 5.132396 6.619146 7.878659 2.059412 3.798157 8.215892 10.874959 5.447810 6.175591 4.450262 5.981893 6.564262 7.411943 9.547006 3.311745 9.587529 10.539187 10.212388 1.098465 5.599277 6.658465 5.180010 4.284936 5.561616 6.867710 7.642796 6.143545 7.966753 9.074557 10.657275 9.257397 10.729302 11.521317 10.239763 1.818221 0.000000 4.104488 5.769426 7.450238 2.129026 2.763191 7.429715 9.726247 4.780831 5.795250 4.124232 4.625978 5.373108 6.855984 8.665387 2.743147 8.609365 9.846661 9.167354 1.102618 5.427923 6.466328 4.888736 4.378188 4.000787 5.481812 6.386582 4.976769 7.109365 7.943043 9.639289 8.427426 10.106122 10.760103 9.689356 1.799430 1.815873 0.000000 C12H18N2O5 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 0 0 252.13879999999983 AuxInfo=1/0/N:16,17,19,11,12,9,10,18,13,15,14,8,7,6,3,5,4,1,2/E:(1,2)(4,5)(18,19)/CRV:8.2,9.3,10.3,13.1,15.1,16.1/rA:37OOO1OO1NN1CCCCCC3CC3CCC2CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s8;s8;s1;s2s11;s3s6s9;s6;s4s5s10;s14;s14;s7s14;s4;s9;s9;s10;s10;s11;s11;s12;s12;s6;s16;s16;s16;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7929675 0.1948345 0.1752218 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= 11325 NPrTT= 57744 LenC2= 10009 LenP2D= 32117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -952.089315980873 -951.877311491062 0.212004489811 -952.327659278940 -0.450347787878 -952.290062764940 0.037596514000 -952.440668772218 -0.150606007278 -952.490929250331 -0.050260478113 -952.493725411348 -0.002796161017 -952.494499684585 -0.000774273237 -952.494531415432 -0.000031730847 -952.494538367106 -0.000006951674 -952.494575667002 -0.000037299896 -952.494575533896 0.000000133106 -952.494575999808 -0.000000465911 -952.494576099256 -0.000000099448 -952.494576157588 -0.000000058333 -952.494576159899 -0.000000002310 -952.494576160554 -0.000000000656 -952.494576160548 0.000000000006 -952.494576160599 -0.000000000051 -952.494576161 19 9.480421660060e+02 -5.281894051437e+03 1.853972780469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.38D+02 5.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.79D+02 2.91D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.66D-01 6.89D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.70D-04 1.51D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 2.67D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 2.21D-12 9.70D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.01D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 527 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.700 -9.104 159.384 2.567 -0.888 120.267 232.879 -19.967 330.352 5.885 -16.764 202.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2941.500S 2018-03-13T08:50:25.000+01:00 -18.82194 -18.80413 -18.78712 -18.77421 -18.73558 -14.02889 -14.02649 -10.04547 -10.03740 -10.00791 -10.00120 -9.96645 -9.96461 -9.95979 -9.95643 -9.93102 -9.92366 -9.89997 -9.89988 -1.02341 -1.00804 -0.94917 -0.94389 -0.91901 -0.86425 -0.84026 -0.76262 -0.73874 -0.70408 -0.67408 -0.65445 -0.63663 -0.60420 -0.58878 -0.56122 -0.52054 -0.51759 -0.51221 -0.47528 -0.46859 -0.45376 -0.44259 -0.43385 -0.42820 -0.42266 -0.41970 -0.41151 -0.40126 -0.39118 -0.38449 -0.37985 -0.37056 -0.36567 -0.35875 -0.35425 -0.35177 -0.34644 -0.34005 -0.33180 -0.31894 -0.31776 -0.31636 -0.31181 -0.30398 -0.30031 -0.29711 -0.27121 -0.25018 -0.24258 -0.23150 -0.22373 -0.20488 -0.06309 -0.03328 -0.03024 -0.01397 0.01120 0.03250 0.03479 0.04706 0.07307 0.08126 0.08731 0.09358 0.09905 0.10366 0.11254 0.11662 0.11869 0.12616 0.13044 0.13389 0.13643 0.14240 0.15399 0.15900 0.16089 0.16568 0.17041 0.17645 0.18459 0.18577 0.19025 0.19804 0.20091 0.20736 0.20961 0.21886 0.22299 0.23042 0.23584 0.24821 0.25432 0.26180 0.26337 0.27212 0.28000 0.28888 0.29349 0.29941 0.30945 0.31290 0.31486 0.31993 0.33039 0.34185 0.34761 0.35220 0.36022 0.37712 0.37941 0.38416 0.38874 0.40205 0.40740 0.42220 0.42340 0.43132 0.45829 0.46492 0.47693 0.49211 0.49822 0.50135 0.51804 0.51820 0.53897 0.56372 0.58444 0.60073 0.62932 0.64927 0.66551 0.68215 0.70515 0.71890 0.73696 0.74232 0.77513 0.78098 0.80184 0.80850 0.81608 0.82941 0.84284 0.85809 0.86277 0.87202 0.88488 0.89770 0.91889 0.93845 0.95219 0.96436 0.98047 0.99798 1.00482 1.03523 1.04108 1.05165 1.05786 1.07046 1.08582 1.10122 1.10451 1.10845 1.12425 1.13901 1.14442 1.16536 1.16758 1.19073 1.19453 1.20869 1.22853 1.24035 1.25343 1.32988 1.33729 1.36719 1.43835 1.50631 1.67320 1.71127 1.71877 1.72685 1.82304 22.34945 22.45089 22.46473 22.47247 22.49629 22.52888 22.56723 22.60518 22.61081 22.62786 22.63739 22.65877 31.47515 31.53023 41.48752 41.52117 41.54315 41.56724 41.57753 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 36 37 O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284624 -0.330344 -0.279339 -0.254334 -0.263131 -0.460923 -0.003376 0.393321 -0.592744 -0.556900 -0.300893 -0.357417 0.232024 0.317715 0.296182 -0.679324 -0.679384 -0.250311 -0.504389 0.260877 0.248573 0.259002 0.257530 0.241593 0.223901 0.246092 0.272474 0.380829 0.218268 0.222320 0.279341 0.225729 0.221381 0.273373 0.243347 0.237562 0.246000 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 O O O O O N N C C C C C C C C C C C C -0.284624 -0.330344 -0.279339 -0.254334 -0.263131 -0.080094 -0.003376 0.393321 -0.083293 -0.040369 0.164601 0.161149 0.232024 0.317715 0.296182 0.040604 0.041099 -0.250311 0.222520 0.00000 1.35150795e+00 -1.40159567e-02 -1.84387632e-02 1.76699892e+02 -9.10417275e+00 1.59384185e+02 2.56694016e+00 -8.88372361e-01 1.20266624e+02 -5.7366 -3.7288 -0.0006 -0.0002 0.0007 8.1349 13.8451 27.7239 37.5621 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 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|A|A|A|A|A|A 12.6126 27.5313 37.5562 44.8510 69.2541 84.7720 94.3733 107.2996 122.7368 140.5577 164.3545 185.9890 193.5994 195.7309 206.6248 220.3345 227.5282 258.4936 261.2936 298.6409 326.9466 359.3247 363.7519 371.9387 391.4568 405.0555 519.5779 538.3541 560.8560 579.3344 598.9309 638.2313 650.5162 665.5047 712.2225 739.7818 749.6926 759.7384 774.2654 827.3735 854.6963 857.9841 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