Gaussian 09 GINC-KIMIK2035 CBGUSER 000071122 EM64L-G09RevD.01 8-Jun-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 212.11799999999988 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1967.inp" -scrdir="/scratch/" chk=000071122.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000071122 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 16 16 16 16 14 14 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 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 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 9 11 11 12 16 12 16 26 16 29 30 8 10 11 12 9 17 18 13 19 14 20 21 22 23 24 15 25 27 28 1.4331 1.369 1.222 1.2279 1.2296 1.3933 1.398 1.0152 1.3841 1.0144 1.0144 1.5213 1.5268 1.5117 1.4998 1.5144 1.0985 1.0954 1.5174 1.0962 1.4968 1.0987 1.0955 1.0952 1.0939 1.0956 1.3377 1.0869 1.0846 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 12 16 16 16 29 8 8 8 10 10 11 7 7 7 9 9 17 1 1 1 8 8 13 7 7 7 14 14 20 1 1 2 3 3 5 9 9 9 22 22 23 10 10 15 14 14 27 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 16 26 26 29 30 30 10 11 12 11 12 12 9 17 18 17 18 18 8 13 19 13 19 19 14 20 21 20 21 21 2 7 7 5 7 7 22 23 24 23 24 24 15 25 25 27 28 28 5 6 6 109.8804 125.0978 119.0823 115.7447 121.1384 121.7786 117.0829 112.865 101.4649 110.5736 109.5925 108.8193 113.4554 102.9605 110.4619 113.986 110.4567 111.7968 107.1973 104.6859 109.7792 107.9066 113.2364 111.4532 109.5497 111.2102 109.7721 112.8964 109.1706 108.4801 105.085 124.056 110.0072 125.9314 125.9853 122.0329 111.9786 110.2603 111.2294 111.1549 108.7034 106.4977 108.8481 123.8911 118.2807 117.775 120.4075 121.6247 117.9676 125.3387 122.9541 111.7072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 16 16 26 26 12 12 26 26 29 29 30 30 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 7 7 20 20 21 21 10 10 25 25 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 9 9 9 11 11 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 8 13 19 2 7 3 7 3 7 4 6 4 6 4 5 4 5 9 17 18 9 17 18 9 17 18 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 3 5 3 5 3 5 1 13 19 1 13 19 1 13 19 22 23 24 22 23 24 22 23 24 15 25 15 25 15 25 27 28 27 28 21.9038 143.7518 -96.9139 177.1962 -1.9949 0.0078 -179.3469 176.7129 -2.6418 -0.0054 -179.9549 -176.8087 3.2418 0.0238 179.9747 -179.8751 0.0758 -87.0682 154.9844 34.2261 30.1164 -87.831 151.4107 150.7757 32.8283 -87.93 175.3081 54.3898 -62.4842 63.0319 -57.8864 -174.7604 -61.5555 177.5262 60.6522 -18.3988 162.4288 101.1409 -78.0315 -137.0097 43.8179 -113.2232 66.1608 122.2778 -58.3382 -0.0015 179.3825 -32.4699 -152.0231 83.9215 85.481 -34.0722 -158.1275 -155.2417 85.2051 -38.8502 61.1441 -178.1858 -56.7227 177.7338 -61.5962 59.8669 -57.178 63.4921 -175.0449 -121.6294 61.0874 -0.3585 -177.6417 113.6394 -63.6438 -178.6946 1.4458 -1.3987 178.7417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7158 LenP2D= 23983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00242 0.00360 0.00534 0.00574 0.00772 0.00958 0.01482 0.01723 0.01889 0.01904 0.02489 0.02973 0.03007 0.03474 0.03818 0.03898 0.04078 0.04095 0.04676 0.05304 0.05492 0.05575 0.05671 0.05813 0.06078 0.06551 0.07193 0.08042 0.08513 0.09297 0.09730 0.13442 0.13895 0.15107 0.15127 0.15697 0.15926 0.15997 0.16001 0.16010 0.16025 0.16096 0.16109 0.18220 0.21251 0.21556 0.21780 0.22207 0.24530 0.25616 0.26367 0.27270 0.28149 0.28941 0.30355 0.30541 0.31200 0.33060 0.33445 0.33872 0.34052 0.34088 0.34198 0.34248 0.34268 0.34408 0.34630 0.35359 0.35408 0.35503 0.35697 0.43806 0.44845 0.45306 0.45392 0.45857 0.47567 0.49278 0.50698 0.58205 0.90763 0.91417 0.93961 RFO step: Lambda=-7.96892998D-08. 1 2 3 0.00169289 0.00000207 0.00000000 0.00000156 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.87644 2.62321 2.37278 2.37493 2.36991 2.62989 2.70607 1.95691 2.63256 1.92257 1.92513 2.93157 2.99830 2.91125 2.94861 2.92174 2.08620 2.08119 2.87986 2.09070 2.86077 2.09710 2.08955 2.08425 2.08877 2.08537 2.56274 2.07770 2.07036 2.07332 1.91619 2.21561 1.99979 2.06724 2.03989 2.15950 2.08079 1.92399 1.79282 1.94109 1.91184 1.88034 2.01266 1.82059 1.92071 1.95874 1.93132 1.95594 1.87713 1.81720 1.88504 1.83350 2.02725 1.94895 1.93629 2.02303 1.87136 1.85447 1.91079 1.92261 1.87540 2.12346 1.93064 2.22907 2.20697 2.08434 1.99140 1.93748 1.91339 1.93257 1.89100 1.89623 1.89209 2.16298 2.03565 2.08425 2.12048 2.12443 2.03822 2.18629 2.15280 1.94394 0.30585 2.47059 -1.74505 3.14101 0.00484 0.10701 -3.00137 -3.07102 0.10379 0.18409 -2.97647 -2.91982 0.20281 0.01840 -3.10466 -3.03916 0.12097 -1.55593 2.65506 0.56536 0.48014 -1.59205 2.60144 2.64278 0.57059 -1.51911 2.95335 0.81363 -1.18778 0.99289 -1.14683 3.13495 -1.20885 2.93461 0.93320 -0.31058 2.83685 1.73416 -1.40160 -2.42495 0.72248 0.59624 -2.57603 -1.51407 1.59685 2.62816 -0.54411 -0.48488 -2.55470 1.48445 1.58008 -0.48975 -2.73378 -2.60802 1.60534 -0.63870 1.03759 3.12617 -1.07018 3.06991 -1.12469 0.96215 -0.96308 1.12550 -3.07085 2.03996 -1.12837 -2.12443 0.99043 -0.06579 3.04907 3.11508 -0.03756 0.00092 3.13147 0.00003 0.00001 -0.00008 -0.00001 -0.00004 0.00004 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00010 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00016 -0.00002 -0.00005 -0.00004 0.00005 0.00017 0.00001 0.00008 0.00000 0.00001 0.00007 -0.00018 0.00038 -0.00015 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00007 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00001 -0.00002 0.00011 0.00005 0.00018 -0.00027 0.00017 -0.00018 0.00000 0.00013 -0.00019 -0.00011 -0.00002 0.00009 0.00008 0.00010 0.00008 0.00005 -0.00011 -0.00001 -0.00010 -0.00008 -0.00001 -0.00006 -0.00003 0.00012 0.00004 -0.00046 0.00011 0.00013 0.00026 -0.00006 0.00006 -0.00001 -0.00004 0.00004 -0.00007 0.00005 0.00002 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00017 0.00016 -0.00004 0.00010 -0.00005 0.00001 0.00002 -0.00003 -0.00017 -0.00025 -0.00024 0.00026 0.00032 0.00022 0.00036 -0.00102 -0.00088 -0.00125 -0.00118 0.00003 0.00010 -0.00023 -0.00030 -0.00041 -0.00049 0.00029 0.00032 0.00037 0.00023 0.00026 0.00031 0.00015 0.00019 0.00023 0.00093 0.00082 0.00064 0.00109 0.00098 0.00080 0.00094 0.00083 0.00065 -0.00032 -0.00026 -0.00027 -0.00021 -0.00010 -0.00004 0.00165 0.00151 0.00149 0.00135 0.00138 0.00125 -0.00008 0.00001 -0.00014 0.00002 0.00010 -0.00005 -0.00019 -0.00011 -0.00026 0.00001 0.00002 0.00000 -0.00012 -0.00011 -0.00013 0.00006 0.00007 0.00005 0.00060 0.00077 0.00062 0.00079 0.00081 0.00098 -0.00011 0.00024 -0.00028 0.00007 0.00006 0.00003 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00002 -0.00010 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00010 0.00007 -0.00010 0.00009 -0.00002 -0.00005 -0.00002 0.00006 -0.00007 -0.00004 0.00011 -0.00001 -0.00001 -0.00006 0.00001 0.00004 0.00002 -0.00001 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0.00008 -0.00026 0.00040 -0.00026 -0.00007 0.00003 0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00011 0.00008 0.00008 -0.00020 0.00008 -0.00008 -0.00001 0.00009 -0.00020 -0.00004 -0.00009 0.00006 0.00019 0.00009 0.00007 -0.00001 -0.00010 0.00004 -0.00008 -0.00009 -0.00003 -0.00006 -0.00001 0.00013 0.00004 -0.00044 0.00021 0.00010 0.00020 -0.00007 0.00004 0.00002 -0.00007 0.00005 -0.00001 -0.00010 0.00012 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00013 0.00016 -0.00001 0.00006 -0.00005 0.00010 0.00004 -0.00014 -0.00027 -0.00035 -0.00035 0.00046 0.00054 -0.00003 -0.00005 -0.00141 -0.00143 -0.00180 -0.00164 -0.00037 -0.00022 -0.00022 -0.00037 -0.00013 -0.00028 0.00058 0.00061 0.00068 0.00041 0.00044 0.00051 0.00048 0.00051 0.00058 0.00162 0.00150 0.00131 0.00187 0.00174 0.00156 0.00166 0.00153 0.00135 -0.00056 -0.00047 -0.00061 -0.00052 -0.00047 -0.00038 0.00249 0.00251 0.00237 0.00239 0.00232 0.00234 -0.00013 -0.00002 -0.00019 -0.00005 0.00006 -0.00010 -0.00020 -0.00009 -0.00026 0.00000 0.00000 -0.00001 -0.00015 -0.00015 -0.00015 0.00006 0.00006 0.00006 0.00097 0.00142 0.00109 0.00154 0.00121 0.00167 0.00042 0.00006 -0.00004 -0.00040 2.87660 2.62308 2.37274 2.37490 2.36984 2.62997 2.70623 1.95689 2.63264 1.92255 1.92514 2.93165 2.99804 2.91164 2.94836 2.92168 2.08623 2.08121 2.87985 2.09067 2.86082 2.09709 2.08957 2.08425 2.08877 2.08538 2.56270 2.07769 2.07037 2.07331 1.91630 2.21569 1.99986 2.06704 2.03998 2.15942 2.08078 1.92408 1.79262 1.94104 1.91175 1.88040 2.01284 1.82068 1.92078 1.95873 1.93122 1.95598 1.87705 1.81711 1.88501 1.83345 2.02723 1.94909 1.93633 2.02258 1.87157 1.85457 1.91099 1.92253 1.87544 2.12348 1.93057 2.22912 2.20696 2.08424 1.99152 1.93751 1.91338 1.93256 1.89099 1.89622 1.89209 2.16296 2.03552 2.08441 2.12047 2.12449 2.03817 2.18639 2.15284 1.94380 0.30558 2.47024 -1.74541 3.14146 0.00538 0.10698 -3.00142 -3.07243 0.10236 0.18229 -2.97811 -2.92020 0.20259 0.01818 -3.10503 -3.03929 0.12069 -1.55535 2.65567 0.56604 0.48055 -1.59161 2.60195 2.64327 0.57110 -1.51853 2.95498 0.81513 -1.18647 0.99476 -1.14509 3.13650 -1.20719 2.93614 0.93455 -0.31114 2.83638 1.73355 -1.40212 -2.42542 0.72210 0.59873 -2.57352 -1.51170 1.59924 2.63048 -0.54177 -0.48501 -2.55472 1.48426 1.58003 -0.48969 -2.73389 -2.60822 1.60525 -0.63895 1.03758 3.12617 -1.07018 3.06976 -1.12484 0.96200 -0.96302 1.12556 -3.07079 2.04093 -1.12695 -2.12335 0.99197 -0.06457 3.05074 3.11550 -0.03750 0.00088 3.13107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000016 0.006966 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.798719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 13 13 13 14 14 15 15 9 11 11 12 16 12 16 26 16 29 30 8 10 11 12 9 17 18 13 19 14 20 21 22 23 24 15 25 27 28 1.5221 1.3881 1.2556 1.2568 1.2541 1.3917 1.432 1.0356 1.3931 1.0174 1.0187 1.5513 1.5866 1.5406 1.5603 1.5461 1.104 1.1013 1.524 1.1064 1.5139 1.1097 1.1057 1.1029 1.1053 1.1035 1.3561 1.0995 1.0956 1.0972 -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 = 0.0001|-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 9 12 12 16 16 16 29 8 8 8 10 10 11 7 7 7 9 9 17 1 1 1 8 8 13 7 7 7 14 14 20 1 1 2 3 3 5 9 9 9 22 22 23 10 10 15 14 14 27 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 11 16 26 26 29 30 30 10 11 12 11 12 12 9 17 18 17 18 18 8 13 19 13 19 19 14 20 21 20 21 21 2 7 7 5 7 7 22 23 24 23 24 24 15 25 25 27 28 28 5 6 6 109.7895 126.9452 114.5794 118.444 116.8773 123.7304 119.2203 110.2366 102.7213 111.216 109.5406 107.7355 115.3168 104.3121 110.0485 112.2277 110.6567 112.0672 107.5519 104.1179 108.0046 105.052 116.1526 111.6669 110.9412 115.9109 107.2212 106.2533 109.48 110.1573 107.4524 121.6651 110.6178 127.7163 126.4504 119.424 114.099 111.0097 109.6289 110.728 108.3464 108.6462 108.4086 123.9294 116.6343 119.4189 121.4947 121.721 116.7815 125.265 123.3462 111.3794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 16 16 26 26 12 12 26 26 29 29 30 30 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 10 10 12 12 8 8 10 10 11 11 7 7 7 17 17 17 18 18 18 1 1 1 8 8 8 19 19 19 7 7 20 20 21 21 10 10 25 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 9 9 9 11 11 12 12 12 12 16 16 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 8 13 19 2 7 3 7 3 7 4 6 4 6 4 5 4 5 9 17 18 9 17 18 9 17 18 14 20 21 14 20 21 14 20 21 1 2 1 2 1 2 3 5 3 5 3 5 1 13 19 1 13 19 1 13 19 22 23 24 22 23 24 22 23 24 15 25 15 25 15 25 27 28 27 17.5238 141.5545 -99.9841 179.9664 0.2771 6.1313 -171.9657 -175.9563 5.9468 10.5475 -170.5391 -167.2935 11.6199 1.0541 -177.8839 -174.1311 6.9309 -89.1483 152.1236 32.3928 27.5103 -91.2178 149.0514 151.4204 32.6923 -87.0385 169.2147 46.6175 -68.0546 56.8885 -65.7087 179.6192 -69.2621 168.1407 53.4685 -17.7948 162.5395 99.36 -80.3057 -138.9395 41.3948 34.1618 -147.5956 -86.7498 91.4928 150.5822 -31.1752 -27.7813 -146.3735 85.0527 90.5316 -28.0606 -156.6343 -149.4287 91.9791 -36.5946 59.4494 179.1161 -61.3166 175.8931 -64.4402 55.1271 -55.1805 64.4862 -175.9465 116.8811 -64.6506 -121.7209 56.7473 -3.7693 174.699 178.4807 -2.1519 0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289385 0.000000 3.922851 2.794246 0.000000 6.415695 5.552937 2.827976 0.000000 4.659123 4.321643 2.336566 2.335556 0.000000 6.906435 6.579517 4.268490 2.297661 2.302505 0.000000 2.361251 2.438567 2.389719 4.375664 2.398934 4.663937 0.000000 2.334004 3.524474 3.390339 5.007932 2.956844 4.945118 1.521325 0.000000 1.433072 3.467259 4.362737 6.398046 4.389839 6.445241 2.375149 1.514418 0.000000 3.263344 3.157498 3.430419 4.957431 2.849025 4.808514 1.526846 2.539844 3.157266 0.000000 1.369014 1.222027 2.774431 5.367593 3.749108 6.051102 1.511684 2.348159 2.293951 2.482820 0.000000 3.574677 2.982016 1.227900 2.913536 1.393305 3.637976 1.499805 2.483438 3.670074 2.461321 2.517832 0.000000 2.414132 4.607477 5.355478 7.272617 5.433993 7.320580 3.717118 2.531662 1.517430 4.639077 3.532667 4.786199 0.000000 4.049724 3.051505 3.515035 5.067345 3.447700 5.265178 2.495072 3.858005 4.368631 1.496813 2.967335 2.930721 5.872681 0.000000 4.537174 3.478848 4.640071 6.331261 4.784964 6.545920 3.567894 4.846353 5.017215 2.502597 3.620391 4.193444 6.519349 1.337721 0.000000 5.947078 5.393207 2.922465 1.229595 1.397994 1.384118 3.746059 4.251745 5.715059 4.157733 4.985175 2.477012 6.642381 4.502516 5.818071 0.000000 2.805591 3.882967 3.231705 4.689241 3.002731 4.838826 2.165556 1.098522 2.159418 3.450501 2.829207 2.553179 2.619373 4.637597 5.709427 4.079902 0.000000 3.276487 4.471001 4.103981 5.192455 2.996789 4.626754 2.206590 1.095352 2.173741 2.684309 3.307536 3.014950 3.015112 4.143009 5.148659 4.237754 1.765806 0.000000 2.054608 3.949348 5.087275 7.028992 4.855840 6.832585 2.830304 2.170138 1.096214 3.067375 2.840258 4.269722 2.148842 4.299124 4.755379 6.232242 3.055488 2.418905 0.000000 3.080510 3.469190 4.351001 6.023952 3.843541 5.749701 2.161786 2.746722 2.866780 1.098686 2.705131 3.419444 4.340400 2.127822 2.604559 5.186597 3.806743 2.815357 2.422730 0.000000 4.155200 4.180976 3.875688 4.751286 2.565815 4.126806 2.198366 2.854674 3.746868 1.095465 3.458384 2.750960 5.121340 2.116597 3.153695 3.767034 3.700403 2.590656 3.598504 1.741728 0.000000 2.684974 4.948245 6.146040 8.250627 6.400978 8.358279 4.474314 3.474267 2.157126 5.273083 4.000682 5.650969 1.095249 6.407877 6.866220 7.647182 3.662131 3.966512 2.468954 4.807217 5.856497 0.000000 3.370432 5.511902 5.942202 7.516793 5.619299 7.263711 4.224160 2.816292 2.168274 5.010031 4.363254 5.228632 1.093924 6.378296 7.088062 6.775277 2.872023 2.909499 2.523227 4.692770 5.279578 1.778944 0.000000 2.664538 4.597582 5.076944 6.991335 5.430840 7.290534 3.911406 2.802589 2.168616 5.099339 3.640174 4.708380 1.095602 6.243488 6.985791 6.512966 2.465868 3.460434 3.067739 4.999259 5.606615 1.755401 1.780841 0.000000 4.686720 3.335702 3.090477 4.313984 3.126383 4.750232 2.863541 4.309326 5.053177 2.227872 3.438267 2.712759 6.506138 1.086901 2.079892 3.913182 4.899592 4.615617 5.150046 3.099533 2.584102 7.130050 7.011210 6.733656 0.000000 4.720769 4.755732 3.215223 3.190212 1.015247 2.380873 2.499876 2.746052 4.182381 2.624270 3.996418 2.084982 5.227543 3.519250 4.807746 2.053801 2.998073 2.430032 4.477312 3.473883 2.031658 6.200344 5.255795 5.393705 3.433731 0.000000 5.406457 4.000883 5.094511 6.671774 5.432986 7.055861 4.445718 5.815328 6.016578 3.485435 4.402593 4.841838 7.506472 2.105831 1.084584 6.302000 6.609405 6.156509 5.804791 3.686025 4.060464 7.832330 8.120022 7.910677 2.393431 5.570049 0.000000 4.397454 3.791204 5.347139 7.175865 5.414845 7.237954 3.873280 4.924180 4.811942 2.759557 3.780876 4.804819 6.268781 2.118049 1.084240 6.569166 5.888460 5.180693 4.349798 2.400813 3.442736 6.479668 6.818825 6.867306 3.061660 5.294997 1.858730 0.000000 7.871797 7.458182 5.007089 2.582722 3.252794 1.014421 5.641267 5.921098 7.428448 5.791804 6.992391 4.527291 8.253022 6.150533 7.407584 2.096891 5.738539 5.603135 7.838429 6.745483 5.101170 9.304698 8.171195 8.168349 5.544599 3.395113 7.838407 8.146561 0.000000 6.815067 6.736282 4.722958 3.206394 2.474206 1.014364 4.598487 4.722137 6.187008 4.552607 6.074701 3.866096 7.064606 5.183380 6.424154 2.103216 4.758251 4.198972 6.443789 5.376292 3.711277 8.090500 6.899280 7.167946 4.845051 2.113728 7.027424 7.003308 1.730589 0.000000 0.7265322 0.3773410 0.3152913 -14.03689 -10.04756 -10.02391 -10.02281 -9.98031 -9.94824 -9.93264 -9.93202 -9.90961 -9.90456 -9.89490 -1.03918 -1.00130 -0.97481 -0.95568 -0.89055 -0.84254 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85927 0.95285 0.87848 1.18732 1.13469 1.12803 0.32985 0.29678 0.27773 1.13253 0.85909 0.98027 0.85676 1.28507 1.04125 1.05410 0.41713 0.27792 0.25995 1.13252 0.85910 0.98127 0.85087 1.33747 0.98864 1.05632 0.40334 0.32947 0.18203 1.13249 0.85919 0.97744 0.83624 1.26008 1.05462 1.08159 0.38919 0.37216 0.23693 1.15911 0.83110 0.82911 0.70068 0.98654 1.16809 0.99627 0.12339 0.47284 0.14328 1.15908 0.83135 0.82206 0.72104 0.99218 1.20273 0.96302 0.25179 0.54731 0.16865 1.17417 0.81380 0.72658 0.54327 0.89427 0.88075 0.89287 0.09724 -0.04999 0.01353 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-99.5599 -2.0196 9.5389 1.5768 0.5398 5.3716 -5.9114 -2.0196 9.5389 1.5768 48.7563 -11.3470 10.4354 -4.8651 24.7932 77.1701 10.4394 15.0845 -6.6428 19.2013 -2563.9852 -1337.4380 -621.2064 84.9141 201.5706 9.2685 11.3597 41.2832 11.1882 -670.9983 -564.8672 -356.6897 44.1609 -17.0136 15.3262 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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309436 0.000000 4.600623 4.349425 0.000000 6.471496 5.131151 2.958580 0.000000 4.178598 2.775536 2.365261 2.386854 0.000000 6.075614 4.146165 4.334007 2.331134 2.333610 0.000000 2.409641 2.513289 2.437381 4.508669 2.478853 4.770677 0.000000 2.419815 3.628793 2.858807 5.513890 3.747466 6.033617 1.551320 0.000000 1.522148 3.580761 4.334891 6.767816 4.711367 6.875185 2.446003 1.546120 0.000000 3.333107 3.283935 3.221143 5.062239 3.289335 5.426472 1.586631 2.574249 3.249049 0.000000 1.388145 1.255620 3.720107 5.231607 2.880153 4.788262 1.540565 2.415054 2.382149 2.554575 0.000000 3.703067 3.119332 1.256759 3.000246 1.391676 3.670710 1.560338 2.567721 3.798479 2.541723 2.619893 0.000000 2.464423 4.661725 5.276617 7.755420 5.810626 7.861811 3.784438 2.605764 1.523958 4.746359 3.583175 4.908215 0.000000 4.104412 3.230304 4.041184 4.994127 3.306120 4.969908 2.628367 3.952414 4.462623 1.513854 3.072235 3.169696 5.974826 0.000000 5.424719 4.341094 4.412282 4.822927 3.742538 5.021593 3.679817 4.995845 5.708912 2.534310 4.312482 3.762533 7.214844 1.356143 0.000000 5.573404 4.001723 3.004223 1.254100 1.431989 1.393090 3.862104 5.040568 6.099443 4.524674 4.284088 2.526456 7.123137 4.335977 4.388475 0.000000 2.931892 4.014668 2.663805 5.300420 3.771929 5.924524 2.190790 1.103968 2.193966 3.487775 2.923778 2.621926 2.691143 4.776961 5.735373 4.914508 0.000000 3.354031 4.555553 3.021816 5.878124 4.386580 6.710856 2.216329 1.101321 2.209714 2.650756 3.353877 3.068547 3.151926 4.155002 5.044847 5.590813 1.779035 0.000000 2.101337 4.058936 4.950152 7.406834 5.335933 7.531974 2.918351 2.208530 1.106351 3.168382 2.920149 4.412709 2.179832 4.348713 5.591888 6.748967 3.093344 2.454158 0.000000 3.142809 3.661661 4.112601 6.152177 4.275429 6.416552 2.188948 2.670948 2.880146 1.109737 2.805777 3.482842 4.367695 2.154935 3.251602 5.575997 3.743631 2.633698 2.446635 0.000000 4.217356 4.253645 2.905984 4.923777 3.614180 5.746506 2.173046 2.829966 3.829674 1.105744 3.483081 2.661023 5.230388 2.160578 2.654237 4.660318 3.629724 2.525028 3.748602 1.786120 0.000000 2.711450 4.977677 6.266370 8.625695 6.551251 8.511919 4.539442 3.549816 2.178109 5.380830 4.037991 5.773024 1.102937 6.482073 7.784325 7.894996 3.743482 4.098345 2.504232 4.861626 5.987054 0.000000 3.433668 5.595525 5.515242 8.211076 6.441653 8.584181 4.317937 2.898751 2.162386 5.135921 4.436726 5.373794 1.105327 6.498585 7.664942 7.717705 2.934725 3.077430 2.544028 4.704090 5.421486 1.790439 0.000000 2.723029 4.626875 5.107214 7.411939 5.579105 7.473708 3.933108 2.844749 2.175008 5.171262 3.667950 4.776975 1.103530 6.345788 7.550635 6.787821 2.515962 3.565368 3.097792 5.004714 5.641209 1.792354 1.791622 0.000000 3.852781 2.736721 4.778566 5.539725 3.613706 5.044831 3.015280 4.352003 4.534440 2.234481 2.880820 3.726167 6.004664 1.099470 2.124317 4.681014 5.177701 4.743392 4.405435 2.565559 3.126734 6.350544 6.668546 6.373156 0.000000 3.708382 1.890980 3.226176 3.273435 1.035553 2.473406 2.509308 3.895609 4.540631 3.266652 2.358678 2.051350 5.675598 3.057188 3.696346 2.129689 4.065304 4.662768 5.112765 4.121720 3.877658 6.269809 6.438318 5.493921 3.046647 0.000000 6.144345 4.782066 5.332276 5.251647 4.318968 5.142116 4.596489 5.987004 6.601420 3.533940 4.998967 4.616218 8.108051 2.142854 1.095587 4.768690 6.710544 6.105348 6.469457 4.165788 3.746677 8.607533 8.625896 8.426257 2.468659 4.144482 0.000000 5.975662 5.086177 4.132324 4.624880 3.983060 5.318762 3.938938 5.092463 6.025499 2.796988 4.888787 3.795050 7.495428 2.146508 1.097154 4.476779 5.764131 4.952433 5.927787 3.577787 2.456823 8.173564 7.814135 7.819367 3.113139 4.208254 1.867431 0.000000 7.087237 5.147547 5.044743 2.546326 3.265114 1.017380 5.733719 6.970158 7.865543 6.336045 5.804721 4.539735 8.826806 5.821279 5.706613 2.063306 6.808894 7.605061 8.530299 7.354932 6.573193 9.494617 9.527577 8.398789 5.927033 3.484944 5.725313 5.922498 0.000000 5.655431 3.574215 4.781507 3.254836 2.531260 1.018737 4.727989 6.016788 6.642976 5.433490 4.420672 3.906615 7.602287 4.912402 5.150385 2.134159 5.964493 6.804337 7.291921 6.323841 5.938050 8.141204 8.421502 7.219957 4.768730 2.249690 5.213966 5.635525 1.756362 0.000000 0.7774073 0.3502753 0.3253071 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7140 LenP2D= 23795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.366093338731 -797.675517200307 0.690576138425 -798.456214715263 -0.780697514956 -798.826499374535 -0.370284659273 -798.839012889936 -0.012513515400 -798.852853523817 -0.013840633881 -798.854509938408 -0.001656414591 -798.854766183585 -0.000256245177 -798.854817527089 -0.000051343504 -798.854830194425 -0.000012667336 -798.855026747287 -0.000196552863 -798.855025980905 0.000000766383 -798.855027291030 -0.000001310126 -798.855027363738 -0.000000072707 -798.855027394314 -0.000000030576 -798.855027398727 -0.000000004413 -798.855027398842 -0.000000000115 -798.855027398862 -0.000000000021 -798.855027398881 -0.000000000018 -798.855027399 19 7.964219148323e+02 -4.206054177524e+03 1.441890019261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39777306e-01 1.37800757e+00 4.13313438e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029104864 -0.002763888 -0.018098311 -0.008660750 -0.015807656 -0.017363809 0.014263118 -0.000495451 -0.030572530 0.013871258 -0.003211173 -0.032132986 -0.000567480 0.002984580 0.005935317 0.002127784 0.003458130 0.016959564 0.002595497 0.011918475 0.016313258 0.009962543 0.011044770 0.011878899 -0.007155485 0.028923249 0.020300409 -0.011243491 -0.014718713 0.007961143 0.018776945 -0.016625672 -0.012021299 -0.006680226 -0.001203535 0.000003979 -0.007753726 -0.000351397 -0.003976866 0.005849527 -0.002656080 0.004860128 -0.003217103 -0.009777518 0.001436869 0.013197421 0.003952654 0.011383529 -0.000200038 0.003877930 -0.003709535 0.001314947 0.000801902 0.006393256 -0.002364036 -0.003914203 0.006822413 -0.005169394 -0.001116800 0.002716183 0.006443623 0.006645561 0.004127040 -0.006135317 0.000184318 0.001404037 0.001621849 0.003323373 0.005633877 0.004262617 0.001867866 -0.004223397 0.007019515 0.003140493 -0.005331026 -0.006471449 -0.001093224 0.003481105 -0.000524018 -0.007078807 -0.002461182 -0.008337180 -0.001140958 0.003083671 0.001254996 -0.000722366 -0.006162913 0.001022918 0.000554141 0.005359175 0.032132986 0.010085279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.898314742511 -798.898388801704 -0.000074059193 -798.898388788859 0.000000012845 -798.898271572124 0.000117216734 -798.898269891716 0.000001680408 -798.898272119012 -0.000002227296 -798.898272068505 0.000000050507 -798.898272130502 -0.000000061997 -798.898272131445 -0.000000000943 -798.898272131685 -0.000000000240 -798.898272131715 -0.000000000029 -798.898272132 11 7.952147492479e+02 -4.172129484594e+03 1.425782463003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.827562 -18.787314 -18.752531 -18.736492 -14.042205 -14.026923 -10.051995 -10.039931 -10.022695 -9.990211 -9.963557 -9.934581 -9.929047 -9.919524 -9.913346 -9.905780 -1.031506 -0.976192 -0.963104 -0.953941 -0.863527 -0.825155 -0.780066 -0.737159 -0.710908 -0.644874 -0.631795 -0.603635 -0.567399 -0.544980 -0.525562 -0.520464 -0.506985 -0.486165 -0.469451 -0.452111 -0.431907 -0.426880 -0.420652 -0.404724 -0.390981 -0.388575 -0.377860 -0.376842 -0.365061 -0.364475 -0.360458 -0.352122 -0.337889 -0.334351 -0.328336 -0.319829 -0.309447 -0.276881 -0.254353 -0.248142 -0.237249 -0.235034 -0.228828 -0.203339 -0.077824 -0.057781 -0.039373 0.015981 0.024154 0.047166 0.059777 0.074105 0.084753 0.092500 0.097001 0.101436 0.113415 0.118121 0.120042 0.129119 0.134331 0.140444 0.151219 0.155335 0.159155 0.163159 0.176778 0.182310 0.185526 0.207009 0.212715 0.222444 0.232594 0.239798 0.249960 0.251726 0.264149 0.267830 0.284470 0.286765 0.299255 0.302400 0.306937 0.318278 0.321014 0.329841 0.332334 0.340923 0.348799 0.364607 0.368174 0.382828 0.388296 0.407289 0.411907 0.439804 0.442658 0.447267 0.458185 0.466183 0.480088 0.487472 0.504925 0.519805 0.528913 0.531569 0.554577 0.568334 0.577251 0.587169 0.605801 0.622141 0.657714 0.687036 0.729111 0.740984 0.763822 0.769471 0.792777 0.802362 0.810683 0.835971 0.841852 0.854125 0.868396 0.885985 0.891804 0.910515 0.917887 0.942835 0.962265 0.982203 0.986568 0.997877 1.010708 1.032307 1.054546 1.063661 1.079676 1.084167 1.118481 1.143677 1.161716 1.178827 1.208142 1.228690 1.254161 1.282193 1.323437 1.359107 1.402586 1.458265 1.652970 1.670069 1.733686 1.773859 22.344694 22.379725 22.444815 22.474848 22.493873 22.580818 22.614034 22.647203 22.663864 22.689186 31.434363 31.487485 41.485501 41.540463 41.549095 41.564010 29.115257 29.116754 29.116749 29.117451 22.043412 22.046298 15.955727 15.960700 15.956735 15.959724 15.956375 15.956646 15.955636 15.956608 15.955907 15.956646 2.458160 2.369239 2.716548 2.606024 2.254727 2.080928 1.551559 1.553625 1.557961 1.530685 1.594196 1.762856 1.570203 1.630779 1.658145 1.361690 1.512191 1.418411 1.339624 1.488192 1.658967 1.327592 1.233255 1.504181 1.432728 1.771786 1.371046 1.428472 2.090283 1.536017 1.623966 2.010196 1.529458 1.476582 1.409211 1.995554 1.367044 2.266300 2.243681 1.804931 1.680165 1.951470 2.256193 2.495929 2.234365 2.251610 1.393073 2.354192 2.247304 1.462704 1.317417 1.371551 1.570996 1.534795 1.178542 1.325005 1.195427 1.389537 1.465011 1.541319 1.473331 1.380450 1.939329 1.217016 1.498562 1.473659 1.572929 1.459629 1.476895 1.454177 1.263152 1.212379 1.523238 1.534313 1.468634 1.244842 1.858448 1.614785 1.817142 1.957627 1.440537 1.846603 1.956438 1.566382 1.708660 2.095648 1.782750 1.687842 2.442136 1.738718 1.914300 2.281110 1.983231 2.112920 2.327906 2.104222 1.937525 2.191660 2.117897 3.006595 2.677221 2.414838 2.018907 2.129738 2.957446 2.334903 2.270697 2.012750 2.438465 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13247 0.85917 0.95966 0.89943 1.07156 1.16361 1.16060 0.23522 0.37396 0.34863 1.13251 0.85917 0.97076 0.87298 1.14682 1.04227 1.19404 0.35523 0.33662 0.35470 1.13254 0.85912 0.97914 0.85776 1.31539 1.02013 1.03421 0.41760 0.30002 0.27607 1.13254 0.85916 0.97847 0.84660 1.23444 1.05924 1.08360 0.37821 0.36422 0.28913 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0.24652 0.51115 0.26223 0.50923 0.23614 0.50808 0.24974 0.50628 0.27061 0.50750 0.25988 0.51397 0.23994 0.47330 0.17415 0.51263 0.26619 0.51149 0.26156 0.48733 0.16606 0.49099 0.18557 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.204309 -0.265123 -0.191972 -0.225622 -0.440177 -0.649755 -0.003062 -0.514428 -0.018865 -0.530634 0.208983 0.216427 -0.696540 -0.036485 -0.574217 0.278971 0.263251 0.251610 0.235972 0.226619 0.254628 0.242176 0.223109 0.232626 0.246096 0.352543 0.221183 0.226950 0.346604 0.323440 0.00000 -1.52063158e+00 -5.24656337e-01 -7.56567004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8651 -1.3335 -1.9230 4.5183 -87.0556 -92.2004 -103.9904 -16.4082 -21.6272 -6.6016 7.3599 2.2150 -9.5750 -16.4082 -21.6272 -6.6016 -46.9512 -41.7375 -125.7188 -24.1956 -29.7670 -98.7062 -18.6356 -28.5941 -52.6113 -12.6956 -2555.8738 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-0.000008171 0.000005677 0.000003760 -0.000006458 -0.000004203 0.000005722 0.000005992 0.000009829 -0.000002651 0.000003062 0.000005923 0.000001855 0.000007849 0.000007077 0.000001622 0.000003288 0.000019648 -0.000013230 0.000011632 -0.000005140 0.000021677 -0.000003146 -0.000005088 -0.000006571 -0.000002149 -0.000006858 -0.000004599 -0.000003077 -0.000002756 0.000003390 0.000001971 0.000018034 -0.000006836 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000071122 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1614.inp" -scrdir="/scratch/" chk=000071122-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 000071122 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 16 16 16 16 14 14 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 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 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 2 2 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 (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| 0.000268 0.000066 0.087137 0.020174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.443293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.2339546895 188 440 188 60 60 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 30 30 30 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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309436 0.000000 4.600623 4.349426 0.000000 6.471496 5.131151 2.958581 0.000000 4.178598 2.775536 2.365261 2.386855 0.000000 6.075614 4.146165 4.334007 2.331134 2.333610 0.000000 2.409641 2.513289 2.437382 4.508670 2.478852 4.770677 0.000000 2.419815 3.628793 2.858808 5.513891 3.747466 6.033617 1.551320 0.000000 1.522148 3.580761 4.334891 6.767817 4.711366 6.875185 2.446003 1.546119 0.000000 3.333107 3.283935 3.221144 5.062240 3.289335 5.426472 1.586631 2.574250 3.249048 0.000000 1.388144 1.255620 3.720107 5.231608 2.880153 4.788262 1.540565 2.415054 2.382149 2.554576 0.000000 3.703067 3.119332 1.256760 3.000247 1.391675 3.670710 1.560338 2.567721 3.798478 2.541723 2.619893 0.000000 2.464423 4.661725 5.276617 7.755421 5.810626 7.861811 3.784438 2.605764 1.523958 4.746359 3.583175 4.908215 0.000000 4.104412 3.230304 4.041185 4.994128 3.306120 4.969908 2.628367 3.952414 4.462622 1.513854 3.072235 3.169696 5.974826 0.000000 5.424719 4.341094 4.412282 4.822927 3.742538 5.021593 3.679816 4.995845 5.708911 2.534310 4.312482 3.762533 7.214844 1.356143 0.000000 5.573404 4.001723 3.004223 1.254101 1.431990 1.393089 3.862104 5.040569 6.099442 4.524674 4.284088 2.526456 7.123138 4.335978 4.388475 0.000000 2.931891 4.014667 2.663804 5.300420 3.771928 5.924523 2.190789 1.103968 2.193966 3.487776 2.923778 2.621925 2.691143 4.776961 5.735372 4.914507 0.000000 3.354031 4.555553 3.021817 5.878125 4.386579 6.710856 2.216329 1.101321 2.209714 2.650756 3.353877 3.068546 3.151926 4.155001 5.044846 5.590813 1.779035 0.000000 2.101337 4.058936 4.950152 7.406834 5.335932 7.531974 2.918350 2.208529 1.106351 3.168382 2.920149 4.412708 2.179833 4.348713 5.591887 6.748966 3.093344 2.454157 0.000000 3.142809 3.661661 4.112601 6.152177 4.275429 6.416552 2.188947 2.670947 2.880145 1.109737 2.805778 3.482842 4.367696 2.154935 3.251601 5.575997 3.743631 2.633697 2.446634 0.000000 4.217356 4.253645 2.905984 4.923777 3.614179 5.746505 2.173046 2.829966 3.829673 1.105744 3.483081 2.661022 5.230388 2.160578 2.654237 4.660317 3.629723 2.525027 3.748602 1.786120 0.000000 2.711449 4.977676 6.266370 8.625695 6.551251 8.511919 4.539442 3.549816 2.178109 5.380829 4.037990 5.773023 1.102937 6.482072 7.784325 7.894996 3.743482 4.098345 2.504232 4.861625 5.987054 0.000000 3.433668 5.595524 5.515242 8.211076 6.441652 8.584181 4.317936 2.898751 2.162386 5.135920 4.436726 5.373793 1.105327 6.498585 7.664941 7.717705 2.934724 3.077429 2.544028 4.704089 5.421485 1.790439 0.000000 2.723029 4.626875 5.107215 7.411940 5.579105 7.473709 3.933108 2.844749 2.175009 5.171262 3.667950 4.776975 1.103530 6.345788 7.550635 6.787821 2.515962 3.565369 3.097793 5.004714 5.641209 1.792355 1.791622 0.000000 3.852781 2.736721 4.778566 5.539725 3.613706 5.044830 3.015279 4.352003 4.534439 2.234481 2.880820 3.726167 6.004664 1.099470 2.124317 4.681013 5.177700 4.743391 4.405434 2.565559 3.126734 6.350544 6.668545 6.373156 0.000000 3.708382 1.890980 3.226176 3.273436 1.035553 2.473406 2.509308 3.895609 4.540630 3.266652 2.358678 2.051350 5.675598 3.057188 3.696346 2.129689 4.065304 4.662768 5.112764 4.121720 3.877657 6.269808 6.438318 5.493921 3.046646 0.000000 6.144345 4.782066 5.332277 5.251647 4.318968 5.142116 4.596489 5.987004 6.601420 3.533940 4.998968 4.616218 8.108051 2.142855 1.095587 4.768691 6.710544 6.105348 6.469456 4.165788 3.746677 8.607533 8.625896 8.426257 2.468660 4.144482 0.000000 5.975662 5.086178 4.132324 4.624880 3.983060 5.318762 3.938938 5.092463 6.025499 2.796987 4.888787 3.795050 7.495428 2.146508 1.097155 4.476779 5.764131 4.952433 5.927786 3.577786 2.456823 8.173563 7.814134 7.819367 3.113139 4.208254 1.867431 0.000000 7.087237 5.147547 5.044743 2.546326 3.265114 1.017380 5.733719 6.970158 7.865543 6.336045 5.804721 4.539735 8.826806 5.821279 5.706613 2.063306 6.808894 7.605061 8.530298 7.354932 6.573193 9.494616 9.527576 8.398789 5.927033 3.484944 5.725313 5.922498 0.000000 5.655431 3.574216 4.781507 3.254836 2.531260 1.018737 4.727989 6.016788 6.642976 5.433490 4.420673 3.906615 7.602287 4.912403 5.150386 2.134159 5.964492 6.804337 7.291921 6.323841 5.938050 8.141204 8.421502 7.219957 4.768731 2.249691 5.213967 5.635526 1.756361 0.000000 C10H14N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,13,14,10,8,9,12,11,16,7,6,5,3,2,4,1/CRV:1.3,3.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:30OO1O1O1NNCCCCC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s7;s1s2s7;s3s5s7;s9;s10;s14;s4s5s6;s8;s8;s9;s10;s10;s13;s13;s13;s14;s5;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7774072 0.3502753 0.3253071 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= 7750 NPrTT= 39718 LenC2= 7140 LenP2D= 23795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.15D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -798.446189478289 -797.704696467851 0.741493010438 -798.328030103361 -0.623333635511 -798.659407356921 -0.331377253560 -798.845518155645 -0.186110798724 -798.888611110821 -0.043092955176 -798.897392356841 -0.008781246020 -798.898143046508 -0.000750689667 -798.898251771067 -0.000108724559 -798.898279025800 -0.000027254733 -798.898264327451 0.000014698348 -798.898264071910 0.000000255542 -798.898264651007 -0.000000579097 -798.898264689761 -0.000000038754 -798.898264743698 -0.000000053936 -798.898264746805 -0.000000003108 -798.898264747007 -0.000000000202 -798.898264747049 -0.000000000042 -798.898264747086 -0.000000000037 -798.898264747 19 7.952148025507e+02 -4.172129408652e+03 1.425782386665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208713. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.18D+02 5.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 9.32D+01 2.54D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 3.10D-01 5.03D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 2.10D-04 1.21D-03. 62 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 2.35D-08 1.06D-05. 7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 3.49D-12 1.58D-07. 2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 7.31D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.313 9.876 104.800 6.844 0.724 124.408 266.525 16.201 157.599 6.739 8.627 273.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1767.700S Thu Jun 8 21:25:53 2017 -18.82756 -18.78732 -18.75253 -18.73650 -14.04220 -14.02694 -10.05199 -10.03994 -10.02269 -9.99021 -9.96355 -9.93458 -9.92904 -9.91953 -9.91334 -9.90579 -1.03150 -0.97619 -0.96310 -0.95394 -0.86353 -0.82516 -0.78006 -0.73716 -0.71091 -0.64487 -0.63179 -0.60364 -0.56740 -0.54498 -0.52556 -0.52047 -0.50699 -0.48617 -0.46945 -0.45211 -0.43190 -0.42688 -0.42065 -0.40472 -0.39098 -0.38858 -0.37786 -0.37684 -0.36506 -0.36447 -0.36046 -0.35212 -0.33789 -0.33435 -0.32834 -0.31983 -0.30945 -0.27688 -0.25436 -0.24814 -0.23725 -0.23504 -0.22883 -0.20334 -0.07782 -0.05778 -0.03938 0.01598 0.02416 0.04716 0.05978 0.07411 0.08475 0.09250 0.09701 0.10144 0.11342 0.11813 0.12005 0.12912 0.13434 0.14045 0.15123 0.15534 0.15916 0.16316 0.17679 0.18232 0.18554 0.20700 0.21272 0.22246 0.23260 0.23977 0.24993 0.25173 0.26414 0.26783 0.28446 0.28676 0.29925 0.30240 0.30694 0.31828 0.32102 0.32983 0.33235 0.34094 0.34881 0.36457 0.36816 0.38282 0.38829 0.40730 0.41191 0.43979 0.44265 0.44727 0.45820 0.46618 0.48011 0.48747 0.50493 0.51980 0.52891 0.53160 0.55459 0.56835 0.57725 0.58718 0.60581 0.62216 0.65773 0.68704 0.72909 0.74098 0.76383 0.76947 0.79276 0.80239 0.81068 0.83597 0.84188 0.85413 0.86837 0.88599 0.89181 0.91050 0.91788 0.94282 0.96225 0.98219 0.98655 0.99786 1.01069 1.03231 1.05454 1.06366 1.07968 1.08417 1.11849 1.14369 1.16172 1.17884 1.20815 1.22869 1.25417 1.28218 1.32339 1.35911 1.40263 1.45826 1.65297 1.67007 1.73370 1.77386 22.34470 22.37972 22.44481 22.47485 22.49388 22.58082 22.61403 22.64720 22.66387 22.68918 31.43435 31.48749 41.48550 41.54046 41.54910 41.56401 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 O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.204286 -0.265115 -0.192015 -0.225612 -0.440229 -0.649715 -0.002926 -0.514494 -0.018751 -0.530531 0.208864 0.216459 -0.696523 -0.036614 -0.574273 0.278944 0.263219 0.251616 0.235935 0.226597 0.254632 0.242170 0.223102 0.232622 0.246161 0.352529 0.221200 0.226970 0.346617 0.323449 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 O O O O N N C C C C C C C C C C -0.204286 -0.265115 -0.192015 -0.225612 -0.087700 0.020351 -0.002926 0.000341 0.217184 -0.049302 0.208864 0.216459 0.001371 0.209547 -0.126104 0.278944 0.00000 -1.39409427e+00 6.49828104e-01 8.91210035e-01 1.67312573e+02 9.87598173e+00 1.04800318e+02 6.84383664e+00 7.24031482e-01 1.24407822e+02 -10.4582 -6.0981 -0.0004 0.0005 0.0010 4.9102 28.4029 39.7028 55.1948 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 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 28.3652 39.6678 55.1450 61.8037 71.1718 108.1369 113.8418 143.6886 168.9450 203.7032 210.7147 236.0875 256.2308 280.0284 308.8180 339.9587 361.8611 410.0365 427.9146 441.4591 454.5566 541.5478 543.8278 571.1181 599.0799 614.2132 662.6264 676.1071 724.8759 759.1398 782.0211 826.4759 836.7296 880.7712 887.6841 901.7381 917.0749 940.1564 963.4207 981.6793 986.0334 999.6945 1052.8301 1063.3496 1096.7446 1116.9535 1130.3511 1143.0296 1162.1820 1199.9353 1208.5451 1245.5131 1293.7274 1296.0054 1303.1967 1309.8983 1316.4463 1355.1708 1395.0811 1428.9189 1454.8207 1459.2103 1469.3189 1475.3126 1508.9288 1617.3947 1619.4720 1658.9003 1668.8097 1699.0074 2968.0586 2995.0428 3016.5391 3033.2803 3047.2392 3090.1241 3092.0945 3102.0033 3107.7549 3109.1849 3201.0254 3301.2082 3531.4111 3689.1011 7.9810 4.5182 4.0699 3.2677 3.1309 5.1781 4.1484 5.3834 3.1597 1.2315 3.6204 5.6663 3.2995 3.0701 3.5647 3.8328 4.7172 2.2648 1.4355 2.3357 2.5721 1.2986 3.0363 4.6434 3.8053 2.1014 4.9254 8.2028 7.3846 3.8496 3.8367 1.2489 3.9770 2.1666 3.1837 2.2866 2.4767 1.6310 1.3325 1.9822 2.5637 1.1695 2.2586 2.0316 2.9868 4.0281 2.4208 1.9366 2.6249 1.7196 2.1731 1.3740 1.2868 1.4803 1.4493 2.1013 1.6753 1.5491 1.2409 1.1627 1.1053 1.0566 1.0785 1.0518 2.1568 1.2431 7.6420 4.5582 3.7049 6.0753 1.0625 1.0363 1.0865 1.0628 1.0985 1.0608 1.0989 1.1026 1.0940 1.1012 1.1147 1.0813 1.0459 1.1042 0.0038 0.0042 0.0073 0.0074 0.0093 0.0357 0.0317 0.0655 0.0531 0.0301 0.0947 0.1861 0.1276 0.1418 0.2003 0.2610 0.3639 0.2244 0.1549 0.2682 0.3131 0.2244 0.5291 0.8924 0.8047 0.4671 1.2742 2.2092 2.2861 1.3071 1.3824 0.5026 1.6405 0.9903 1.4781 1.0955 1.2272 0.8494 0.7287 1.1255 1.4686 0.6886 1.4750 1.3534 2.1167 2.9609 1.8224 1.4907 2.0889 1.4588 1.8701 1.2558 1.2689 1.4650 1.4502 2.1243 1.7106 1.6762 1.4230 1.3988 1.3784 1.3255 1.3718 1.3488 2.8933 1.9159 11.8087 7.3907 6.0791 10.3326 5.5148 5.4768 5.8253 5.7613 6.0098 5.9679 6.1902 6.2510 6.2255 6.2720 6.7298 6.9428 7.6852 8.8538 1.0931 15.4739 0.0173 0.7845 1.9476 13.6443 4.2103 1.7365 2.5551 0.2091 0.0294 5.0897 0.2132 3.2506 0.0190 8.2435 0.7387 16.5549 66.5407 5.5079 3.0779 181.9767 62.2306 2.1512 13.7450 6.4503 6.4987 1.4175 20.6300 2.6851 3.1467 132.7772 19.1870 26.8497 7.3394 2.9994 13.0209 11.1651 74.1726 30.4494 39.9466 18.0699 15.4743 6.7482 219.8501 1.2219 30.6596 3.2132 91.5747 23.3897 92.3304 52.6360 2.5668 39.6183 65.1585 119.5498 71.7855 14.6996 26.7118 4.5461 15.1240 2.8283 18.9127 11.4470 752.1650 31.6016 94.2202 12.1885 187.3413 334.7011 24.8717 14.0411 22.5059 9.7411 5.1141 7.0488 14.6136 9.6555 6.9507 27.4764 17.3742 206.8171 45.9887 40.5609 8 8 8 8 7 7 6 6 6 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