Gaussian 09 GINC-KIMIK2102 CBGUSER 000156368 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 305.22906099999983 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,11,10,13,12,9,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1,17.4/rA:31SSP4OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25851.inp" -scrdir="/scratch/" chk=000156368.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156368 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 18 4 6 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1086 1.8024 2.1077 1.8037 1.6273 1.509 1.4166 1.2273 1.3678 1.453 1.386 1.2497 1.3987 1.4627 1.3883 1.3984 1.0945 1.0949 1.4001 1.3931 1.0862 1.3967 1.0876 1.3932 1.086 1.0861 1.0928 1.0929 1.0928 1.0923 1.0922 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 5 5 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 26 26 27 4 4 4 29 29 30 1 2 3 3 3 3 3 3 4 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 2 4 6 4 6 6 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.0041 105.2714 109.4185 109.8329 108.6902 109.7892 108.7751 110.3088 120.3329 114.6539 123.8279 121.5178 122.0868 119.7958 116.8117 121.6941 121.4943 111.181 108.5332 110.035 109.3629 109.455 108.215 125.5131 119.6198 114.8671 122.6105 118.9314 118.4581 119.4354 121.3885 119.1761 120.7039 120.175 119.1211 119.8981 120.0646 120.0373 120.0103 119.956 120.0337 109.9758 109.9343 109.7785 109.1056 109.0119 109.011 110.4407 110.4719 108.4772 110.0584 108.6644 108.6728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 3 18 18 18 3 3 3 1 2 6 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 11 11 11 3 3 3 18 18 18 4 4 4 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 6 7 20 21 1 4 6 26 27 28 19 19 19 29 30 31 9 9 1 20 21 1 20 21 5 10 5 10 13 10 15 5 7 5 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 178.6553 -60.7635 60.0014 -179.9998 59.6739 -58.5662 -178.6071 60.7851 -60.0058 60.4213 -59.7301 -179.6409 -60.2207 60.1361 179.9964 61.0043 -60.9904 179.9926 -179.9768 -0.1782 89.8046 -150.3609 -31.9674 -89.9992 29.8353 148.2288 -179.8214 0.1637 -0.0361 179.949 0.0713 0.0311 179.9887 179.9266 -0.0595 -0.0574 179.9565 -0.033 -179.9908 179.9511 -0.0067 179.9808 -0.0077 -0.0025 -179.9909 -179.9469 0.0291 0.0125 179.9885 0.0061 -179.9898 179.9948 -0.001 -0.009 179.9893 -179.9853 0.013 -0.0004 -179.9987 179.9954 -0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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 31 31 31 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= 55710 LenC2= 9035 LenP2D= 27325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.81D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00322 0.00677 0.00830 0.01086 0.01361 0.01472 0.01685 0.01881 0.01926 0.02075 0.02110 0.02123 0.02144 0.02155 0.02166 0.02179 0.02263 0.02713 0.04467 0.06860 0.07745 0.09518 0.09988 0.10276 0.10401 0.10791 0.11155 0.12036 0.12930 0.14232 0.14306 0.15298 0.15933 0.15967 0.16000 0.16002 0.16011 0.16023 0.16272 0.16475 0.16895 0.19382 0.20997 0.21992 0.22584 0.22697 0.23431 0.24399 0.24573 0.24672 0.24965 0.25067 0.25209 0.25491 0.25618 0.25963 0.26540 0.34231 0.34368 0.34379 0.34416 0.34474 0.34478 0.34558 0.34836 0.35106 0.35251 0.35266 0.35273 0.36503 0.36958 0.40819 0.41463 0.42022 0.42931 0.44164 0.45625 0.46048 0.46239 0.46638 0.47845 0.48445 0.51949 0.72633 0.80464 0.92639 RFO step: Lambda=-3.39513040D-08. 1 2 3 0.00140932 0.00000118 0.00000000 0.00000066 0.00000003 0.00000003 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 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 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 4.37760 3.64761 4.37228 3.58381 3.28292 3.00864 2.80887 2.38989 2.73289 2.74665 2.69407 2.45998 2.68680 2.78386 2.70057 2.67720 2.07879 2.07218 2.68285 2.65827 2.06800 2.65487 2.06717 2.69070 2.06906 2.06889 2.08563 2.07600 2.07810 2.08278 2.08872 2.07920 1.71426 1.68211 1.73729 1.83003 2.05733 1.91022 1.99030 1.92380 2.09305 1.96946 2.20274 2.11063 2.06864 2.11004 2.07974 2.11297 2.09047 1.91444 1.87064 1.88470 1.92558 1.89403 1.97355 2.11845 2.19592 1.96879 2.13627 2.04741 2.09949 2.08835 2.06982 2.12501 2.08356 2.06666 2.13297 2.10271 2.09191 2.08856 2.10178 2.09201 2.08940 1.89975 1.90705 1.86266 1.92699 1.92177 1.94401 1.92620 1.92391 1.81412 1.95080 1.91896 1.92525 -2.80826 -0.83265 1.31441 2.61617 0.52544 -1.60596 -2.40325 1.96754 -0.19632 0.29208 -1.81347 2.36569 -1.15958 0.69030 2.89268 1.24110 -0.92222 -2.98529 -3.12399 -0.01081 1.65663 -2.56974 -0.39862 -1.45824 0.59858 2.76970 -3.12962 0.01844 -0.01856 3.12951 0.00097 -0.00115 -3.13879 3.13126 -0.01715 -0.00721 3.12757 0.00997 -3.13569 -3.13470 0.00282 3.13744 -0.00407 -0.00100 3.14067 3.13548 -0.00521 -0.00224 3.14025 -0.00135 3.14070 3.14016 -0.00097 -0.00011 -3.14127 3.14054 -0.00062 0.00193 -3.14009 -3.14012 0.00104 0.00004 -0.00004 0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00035 -0.00029 0.00013 -0.00001 -0.00011 0.00007 0.00017 0.00002 0.00008 0.00009 -0.00005 0.00006 -0.00006 -0.00007 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00012 -0.00004 -0.00026 0.00013 0.00014 0.00007 0.00005 -0.00012 -0.00001 -0.00005 -0.00005 0.00010 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 0.00006 0.00004 0.00000 -0.00010 0.00000 -0.00005 0.00001 0.00004 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00009 0.00010 -0.00006 -0.00003 -0.00019 -0.00002 -0.00002 0.00006 0.00015 0.00001 0.00061 0.00063 0.00066 -0.00026 -0.00030 -0.00035 -0.00070 -0.00075 -0.00068 0.00187 0.00170 0.00177 -0.00026 -0.00047 -0.00045 0.00106 0.00112 0.00113 0.00004 0.00015 0.00024 0.00032 0.00024 0.00014 0.00022 0.00015 -0.00028 -0.00017 -0.00017 -0.00006 -0.00006 0.00001 0.00000 0.00023 0.00011 0.00020 0.00008 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00015 -0.00004 -0.00003 -0.00008 -0.00005 0.00004 -0.00001 -0.00003 0.00001 -0.00005 -0.00004 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00009 -0.00003 -0.00009 -0.00002 0.00006 0.00012 -0.00008 0.00001 0.00015 -0.00004 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00012 0.00005 -0.00006 -0.00001 -0.00012 0.00007 -0.00006 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00010 -0.00005 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00022 0.00031 0.00035 -0.00036 -0.00037 -0.00033 -0.00043 -0.00041 -0.00045 -0.00061 -0.00065 -0.00065 -0.00060 -0.00067 -0.00067 0.00085 0.00083 0.00086 -0.00005 -0.00002 0.00002 0.00014 -0.00005 -0.00002 0.00011 -0.00008 0.00002 -0.00002 0.00005 0.00002 0.00007 -0.00009 -0.00005 -0.00003 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00039 -0.00044 0.00009 -0.00004 -0.00019 0.00002 0.00021 0.00002 0.00005 0.00010 -0.00010 0.00002 -0.00006 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00021 -0.00006 -0.00035 0.00011 0.00020 0.00019 -0.00003 -0.00011 0.00014 -0.00009 0.00000 0.00009 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00019 0.00009 -0.00006 -0.00011 -0.00012 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00014 -0.00015 0.00012 -0.00004 -0.00005 -0.00019 -0.00001 -0.00007 0.00007 0.00018 0.00000 0.00083 0.00094 0.00101 -0.00062 -0.00067 -0.00069 -0.00113 -0.00115 -0.00113 0.00126 0.00105 0.00112 -0.00086 -0.00114 -0.00112 0.00190 0.00195 0.00199 -0.00001 0.00013 0.00025 0.00046 0.00019 0.00012 0.00033 0.00006 -0.00026 -0.00019 -0.00012 -0.00004 0.00002 -0.00008 -0.00004 0.00020 0.00012 0.00016 0.00008 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 4.37799 3.64717 4.37237 3.58377 3.28274 3.00866 2.80908 2.38990 2.73294 2.74675 2.69397 2.46000 2.68674 2.78383 2.70055 2.67721 2.07878 2.07221 2.68288 2.65825 2.06800 2.65485 2.06717 2.69072 2.06906 2.06889 2.08562 2.07600 2.07812 2.08275 2.08871 2.07920 1.71447 1.68205 1.73694 1.83014 2.05754 1.91041 1.99027 1.92368 2.09319 1.96938 2.20274 2.11073 2.06861 2.11006 2.07973 2.11298 2.09046 1.91447 1.87082 1.88479 1.92552 1.89392 1.97343 2.11847 2.19587 1.96882 2.13627 2.04742 2.09949 2.08836 2.06982 2.12501 2.08357 2.06664 2.13298 2.10272 2.09190 2.08857 2.10176 2.09202 2.08940 1.89972 1.90719 1.86251 1.92710 1.92173 1.94396 1.92601 1.92391 1.81405 1.95086 1.91914 1.92526 -2.80743 -0.83171 1.31542 2.61554 0.52477 -1.60665 -2.40437 1.96639 -0.19745 0.29334 -1.81242 2.36681 -1.16044 0.68916 2.89156 1.24300 -0.92027 -2.98330 -3.12400 -0.01068 1.65688 -2.56928 -0.39843 -1.45811 0.59891 2.76976 -3.12989 0.01826 -0.01867 3.12947 0.00099 -0.00123 -3.13883 3.13145 -0.01703 -0.00705 3.12765 0.00997 -3.13572 -3.13467 0.00282 3.13746 -0.00405 -0.00102 3.14065 3.13546 -0.00522 -0.00224 3.14027 -0.00132 3.14073 3.14018 -0.00095 -0.00011 -3.14127 3.14053 -0.00063 0.00191 -3.14011 -3.14014 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.004958 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.238061e-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 1 1 2 2 3 3 4 5 7 7 7 8 9 10 10 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 11 3 18 4 6 19 12 8 11 12 9 13 12 13 14 20 21 15 16 22 17 23 17 24 25 26 27 28 29 30 31 2.3165 1.9302 2.3137 1.8965 1.7372 1.5921 1.4864 1.2647 1.4462 1.4535 1.4256 1.3018 1.4218 1.4732 1.4291 1.4167 1.1 1.0966 1.4197 1.4067 1.0943 1.4049 1.0939 1.4239 1.0949 1.0948 1.1037 1.0986 1.0997 1.1022 1.1053 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 8 8 11 7 8 12 12 13 1 1 1 7 7 20 5 5 7 9 9 10 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 26 26 27 4 4 4 29 29 30 1 2 3 3 3 3 3 3 4 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 18 2 4 6 4 6 6 19 11 12 12 9 13 13 14 14 7 20 21 20 21 21 7 10 10 10 15 15 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 98.2196 96.378 99.5396 104.8528 117.8766 109.4475 114.0356 110.2254 119.923 112.842 126.2077 120.9302 118.5244 120.8964 119.1602 121.0645 119.775 109.6894 107.1795 107.9851 110.3275 108.5198 113.0762 121.3782 125.8172 112.8034 122.3995 117.308 120.2921 119.6536 118.5921 121.7543 119.3792 118.4109 122.2099 120.4767 119.8577 119.6656 120.4231 119.8632 119.7137 108.8476 109.2659 106.7224 110.4081 110.1095 111.3839 110.363 110.2322 103.9414 111.7724 109.9483 110.3088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 3 18 18 18 3 3 3 1 2 6 3 3 3 11 12 8 8 8 12 12 12 8 8 11 11 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 10 10 10 10 22 22 13 13 23 23 14 14 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 11 11 11 3 3 3 18 18 18 4 4 4 19 19 19 8 8 11 11 11 11 11 11 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 6 7 20 21 1 4 6 26 27 28 19 19 19 29 30 31 9 9 1 20 21 1 20 21 5 10 5 10 13 10 15 5 7 5 7 9 15 9 15 16 22 16 22 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -160.9013 -47.7071 75.3103 149.8952 30.1054 -92.0149 -137.6959 112.7318 -11.2485 16.7349 -103.9045 135.5441 -66.4388 39.5512 165.7381 71.1098 -52.8396 -171.0443 -178.9912 -0.6192 94.9179 -147.2353 -22.8392 -83.5507 34.2961 158.6921 -179.3141 1.0567 -1.0632 179.3077 0.0556 -0.0661 -179.8394 179.4078 -0.9827 -0.4131 179.1965 0.5715 -179.6618 -179.6054 0.1614 179.7623 -0.2332 -0.0575 179.947 179.6497 -0.2984 -0.1286 179.9233 -0.0774 179.9491 179.918 -0.0556 -0.0065 -179.9818 179.9396 -0.0357 0.1106 -179.914 -179.9158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.22906099999983 AuxInfo=1/0/N:19,18,16,17,14,15,11,10,13,12,9,8,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2,12.2,14.1,15.1,17.4/rA:31SSP4OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s1s2;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.441479 0.000000 2.108578 2.107728 0.000000 3.069607 3.068067 1.627291 0.000000 3.700187 6.748707 5.231345 5.075818 0.000000 2.960153 2.960917 1.509017 2.574838 6.068508 0.000000 2.692974 6.117637 4.460525 4.922660 2.324559 4.840346 0.000000 3.392612 6.704464 5.152851 5.896299 3.569465 5.243007 1.367785 0.000000 4.483212 7.803799 6.351860 7.084460 4.032045 6.474436 2.290963 1.249683 0.000000 4.709302 8.087435 6.630792 6.906694 2.328187 7.198907 2.401200 2.769160 2.444715 0.000000 1.802362 4.976975 3.128931 3.567167 2.868540 3.480056 1.452986 2.374871 3.552283 3.768895 0.000000 3.496048 6.842530 5.282960 5.457883 1.227303 5.913728 1.386017 2.429534 2.804748 1.462745 2.477451 0.000000 5.055359 8.456091 7.025451 7.552400 3.547294 7.374939 2.671847 2.292420 1.398699 1.388280 4.119226 2.428760 0.000000 5.812452 9.071066 7.695313 7.801201 2.806706 8.397184 3.703968 4.166366 3.724447 1.398374 4.967820 2.498876 2.431281 0.000000 6.388994 9.746467 8.392777 8.944219 4.719496 8.725195 4.071320 3.550897 2.410639 2.395801 5.516416 3.715586 1.400057 2.786224 0.000000 6.998839 10.278753 8.955333 9.151264 4.196592 9.597352 4.809555 4.966299 4.206696 2.410592 6.171805 3.764604 2.808417 1.393110 2.416295 0.000000 7.246059 10.583805 9.263711 9.660437 4.980838 9.743021 4.955865 4.721163 3.696507 2.774824 6.400792 4.236955 2.430612 2.411815 1.396706 1.393246 0.000000 4.968334 1.803704 3.114248 3.548483 8.120598 3.463954 7.534549 8.138127 9.304635 9.621823 6.240479 8.296706 10.013996 10.612727 11.343869 11.869299 12.203259 0.000000 3.517428 3.514877 2.642589 1.416615 4.817407 3.895525 5.268443 6.415549 7.503153 6.884296 4.131477 5.464960 7.733533 7.565799 9.083140 8.938904 9.619893 4.116543 0.000000 2.387537 5.188253 3.243848 3.146089 2.552953 3.739251 2.088892 3.246169 4.325071 4.028053 1.094451 2.607546 4.655404 5.036272 6.041886 6.337423 6.762880 6.290410 3.561361 0.000000 2.408225 5.190776 3.256185 3.829682 3.837098 3.102373 2.090402 2.477346 3.706352 4.453016 1.094923 3.316467 4.544949 5.732467 5.897177 6.848352 6.918222 6.279513 4.695019 1.773653 0.000000 5.949180 9.041719 7.697088 7.602522 2.556926 8.529159 4.111635 4.848446 4.613271 2.171981 5.174170 2.750979 3.418929 1.086201 3.872369 2.143814 3.390942 10.527987 7.195528 5.035551 6.038748 0.000000 6.926181 10.220496 8.904731 9.588791 5.673991 9.100923 4.693552 3.884715 2.638677 3.386997 6.087882 4.588794 2.161872 3.873696 1.087574 3.395575 2.147577 11.811537 9.839354 6.726063 6.319353 4.959781 0.000000 7.891531 11.094716 9.816276 9.915126 4.877393 10.532339 5.792092 6.033267 5.292688 3.397580 7.105822 4.647975 3.894456 2.153174 3.400961 1.086039 2.153007 12.681368 9.587087 7.179643 7.828242 2.466721 4.290524 0.000000 8.279305 11.594161 10.313246 10.740749 6.050058 10.767872 6.007711 5.672122 4.564467 3.860875 7.457812 5.322874 3.412207 3.396630 2.155277 2.152991 1.086065 13.233721 10.696444 7.840339 7.936911 4.286465 2.468308 2.480464 0.000000 5.187176 2.407123 3.254583 3.834635 8.462234 3.097994 7.627585 8.107270 9.297473 9.846298 6.291714 8.528654 10.128180 10.927739 11.461111 12.165956 12.409459 1.092783 4.701328 6.405438 6.139417 10.919784 11.857550 13.031310 13.433932 0.000000 5.198557 2.406619 3.247264 3.143690 7.983292 3.734002 7.649368 8.398354 9.587690 9.687936 6.308748 8.302003 10.206121 10.606042 11.566063 11.914827 12.353895 1.092860 3.565709 6.167604 6.404386 10.423832 12.109669 12.681380 13.408565 1.780534 0.000000 5.802949 2.404471 4.101090 4.557071 8.985000 4.480049 8.438307 9.011980 10.142602 10.457844 7.199608 9.169861 10.840750 11.418523 12.140335 12.652469 12.984646 1.092786 4.946650 7.286228 7.275964 11.324007 12.593864 13.445484 13.998010 1.779438 1.779490 0.000000 3.052478 3.931879 2.913854 2.069003 3.828478 4.251697 4.520210 5.742613 6.744648 5.921647 3.588888 4.541185 6.843940 6.535411 8.161289 7.903748 8.626826 4.893836 1.092318 3.015024 4.358100 6.144199 8.963550 8.529323 9.696936 5.480681 4.494362 5.698422 0.000000 3.934784 3.050132 2.914188 2.069315 5.588834 4.252077 6.010927 7.097410 8.167877 7.586724 4.906995 6.214928 8.410949 8.243059 9.735996 9.589309 10.265656 3.578531 1.092227 4.486899 5.476608 7.866174 10.475155 10.217346 11.327107 4.365506 3.026552 4.238792 1.790113 0.000000 4.472410 4.470197 3.555406 2.045230 5.195363 4.617107 5.899834 7.109588 8.181610 7.396263 4.789112 5.977985 8.334655 7.975854 9.674563 9.366172 10.135302 4.773030 1.093028 4.026055 5.309078 7.504089 10.476326 9.951068 11.212871 5.317802 4.025641 5.586029 1.775400 1.775419 0.000000 0.8869647 0.1157775 0.1097455 -18.72912 -14.11088 -14.10180 -14.06260 -10.03215 -9.98884 -9.96893 -9.96071 -9.94876 -9.93816 -9.93755 -9.93699 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5.203665 6.634384 7.473134 6.015066 4.594181 4.736713 7.235290 6.297979 8.479105 7.680583 8.666014 5.670793 1.100266 3.690803 5.456787 5.601434 9.394439 8.124884 9.715289 5.767010 5.585117 6.650464 1.803550 1.810099 0.000000 0.7394418 0.1227337 0.1155888 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= 218 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 55710 LenC2= 9159 LenP2D= 27613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1913.62055782356 -1912.09957172946 1.520986094100 -1913.25373423655 -1.154162507095 -1913.99522075834 -0.741486521788 -1914.08240131951 -0.087180561166 -1914.21174690371 -0.129345584204 -1914.21993039723 -0.008183493516 -1914.22287021141 -0.002939814181 -1914.22312013714 -0.000249925734 -1914.22316247705 -0.000042339912 -1914.22316879193 -0.000006314876 -1914.22339609137 -0.000227299442 -1914.22339457136 0.000001520008 -1914.22339669195 -0.000002120581 -1914.22339670914 -0.000000017193 -1914.22339678169 -0.000000072553 -1914.22339678470 -0.000000003007 -1914.22339678486 -0.000000000165 -1914.22339678492 -0.000000000056 -1914.22339678492 0.000000000004 -1914.22339678 20 1.909694801537e+03 -8.160922992820e+03 2.515488270210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.98003361e-01 -1.86414353e+00 4.67550062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.031829878 -0.004886264 0.074685588 -0.005938550 -0.007088299 0.076886125 0.002891759 0.012244957 -0.000217011 0.010900067 -0.028960976 -0.038399297 0.037633272 -0.048225750 -0.007903102 0.018076036 0.066283039 -0.060762728 0.020674005 -0.015349280 -0.002012269 0.058848426 0.042495041 -0.014937751 -0.048680082 0.020692909 0.010287937 0.014702773 -0.004385398 -0.003858483 -0.006169177 -0.002696245 -0.042154538 -0.033032802 -0.002577455 0.009479561 -0.023644870 0.006129073 0.005913387 -0.001861019 -0.011975087 0.000696501 -0.015152346 0.014457074 0.003233203 -0.001596219 -0.014188985 0.000835865 -0.006272334 0.013758821 0.001044839 0.017540078 -0.000547647 -0.026250836 -0.002434985 -0.027978162 0.005286666 -0.003750660 -0.004780023 -0.002353425 -0.002329098 0.005058702 0.000148808 0.006796667 -0.002865154 -0.001514254 0.002017561 0.005929636 -0.000618316 -0.003419114 -0.004917804 0.000954447 -0.005418022 0.002081589 0.001224121 0.002206400 0.003799475 -0.003747322 0.004388515 -0.004156906 -0.003455269 -0.001979356 0.000161077 0.007967619 -0.008746422 -0.003237734 0.005182214 0.004216738 -0.003042139 0.009381448 0.001362637 -0.001232084 -0.005023725 0.076886125 0.021718360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1914.30135416108 -1914.30136634461 -0.000012183529 -1914.30136509978 0.000001244824 -1914.30136652689 -0.000001427112 -1914.30136654923 -0.000000022337 -1914.30136656532 -0.000000016092 -1914.30136656649 -0.000000001169 -1914.30136656668 -0.000000000185 -1914.30136656671 -0.000000000037 -1914.30136656670 0.000000000014 -1914.30136657 10 1.907479861594e+03 -8.100569635273e+03 2.487048969499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411477177. IVT= 191876 IEndB= 191876 NGot= 2818572288 MDV= 2413920952 LenX= 2413920952 LenY= 2413863867 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109269 -88.108698 -76.490865 -18.806860 -18.773860 -18.765058 -14.112553 -14.105695 -14.071597 -10.042085 -9.986342 -9.984048 -9.963255 -9.950020 -9.949373 -9.947843 -9.947823 -9.947342 -9.929087 -7.709224 -7.708571 -6.462778 -5.732562 -5.731890 -5.728672 -5.727681 -5.718023 -5.717579 -4.679268 -4.678680 -4.678314 -1.021076 -0.977927 -0.956530 -0.895010 -0.884656 -0.825797 -0.748984 -0.741965 -0.722466 -0.713122 -0.659094 -0.654810 -0.638716 -0.608621 -0.592693 -0.582965 -0.547511 -0.522205 -0.510463 -0.475436 -0.460455 -0.454212 -0.440311 -0.433573 -0.423377 -0.417949 -0.409406 -0.403143 -0.402401 -0.390270 -0.390083 -0.380258 -0.372631 -0.365297 -0.357459 -0.353254 -0.351367 -0.333663 -0.321059 -0.319984 -0.296664 -0.285367 -0.268542 -0.259992 -0.258312 -0.254679 -0.248702 -0.245295 -0.230985 -0.225183 -0.224095 -0.129665 -0.125184 -0.109137 -0.054373 -0.053634 -0.035949 -0.022158 -0.014816 0.005796 0.036433 0.038816 0.074088 0.079308 0.086414 0.093565 0.107364 0.110398 0.118161 0.123111 0.132292 0.136370 0.142729 0.153070 0.155483 0.161290 0.171395 0.172845 0.180050 0.190657 0.197547 0.212700 0.222570 0.224047 0.239080 0.241111 0.246998 0.253096 0.254759 0.258321 0.267437 0.273044 0.280938 0.286855 0.295723 0.302662 0.303801 0.318294 0.329501 0.339055 0.344224 0.356021 0.357611 0.359457 0.375166 0.383225 0.390536 0.406093 0.416887 0.427101 0.429918 0.440826 0.442520 0.453162 0.463897 0.469223 0.494329 0.502640 0.508667 0.521063 0.542536 0.560109 0.565398 0.574400 0.581528 0.585492 0.590159 0.617612 0.622304 0.640200 0.641728 0.653703 0.656767 0.673124 0.689084 0.691007 0.713327 0.720590 0.735468 0.750411 0.761512 0.781065 0.802925 0.812118 0.823182 0.856531 0.874796 0.895695 0.902211 0.911661 0.927585 0.938062 0.947611 0.959630 0.975999 1.001513 1.016857 1.039206 1.073717 1.088034 1.099634 1.105283 1.123504 1.136147 1.145871 1.164849 1.212852 1.251498 1.257898 1.296955 1.395830 1.421465 1.440486 1.456385 1.557920 1.694648 4.616058 4.674135 4.733440 5.082979 5.117506 5.125593 5.127516 5.149601 5.238950 6.200132 7.305155 7.337733 22.230844 22.463896 22.496994 22.512807 22.526389 22.536028 22.562144 22.638812 22.646061 22.735926 31.343917 31.438677 31.525056 41.413341 41.463705 41.538454 166.557190 191.528181 191.565228 121.096191 121.096374 106.132369 29.118511 29.116982 29.119375 22.047661 22.044846 22.044722 15.955733 15.957363 15.953103 15.951970 15.955937 15.955643 15.953285 15.955675 15.958622 15.956673 18.393963 18.394082 15.605403 17.454201 17.454617 17.460655 17.461143 17.475093 17.474975 14.672961 14.668937 14.674560 2.046252 2.526518 2.588705 2.811293 2.154871 1.631592 1.745712 1.757140 1.924683 1.845635 1.926778 1.825315 1.826203 1.775538 1.935810 1.632214 1.377876 2.287231 1.645097 1.489126 1.369517 1.448796 1.513419 1.598521 1.341776 1.301278 1.446723 1.524085 1.396820 1.131888 1.615379 1.554324 1.529092 1.505184 1.821842 1.471352 1.500434 1.745038 1.941733 1.900267 2.036897 1.573890 1.348625 2.242271 2.135672 2.145849 2.122533 1.964109 2.281812 2.005579 1.910012 2.113331 2.739493 1.811928 1.885097 2.337110 2.173768 2.155975 2.147312 2.211577 2.341084 2.671527 1.854702 1.619977 1.904666 1.857432 1.694901 1.304110 1.434546 1.300335 1.469393 1.660513 1.432128 1.099653 1.370203 1.211697 1.436448 1.366553 1.344828 1.302464 1.906588 1.184440 1.567380 1.522280 1.399672 1.690690 1.610797 1.643944 1.394485 1.516405 1.581213 1.848365 1.667455 1.910471 1.630405 1.885821 1.475434 2.007068 1.859658 1.662968 2.023891 1.658733 1.510269 2.179275 2.046604 2.471265 2.196368 1.661189 2.486335 2.327210 2.044428 2.420121 2.722061 2.046950 2.187065 2.439302 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25 26 27 28 29 30 31 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.088397 0.058919 0.663201 -0.437555 -0.225855 -0.573001 -0.188581 0.014444 -0.059479 0.103561 -0.631688 0.229980 0.038949 -0.311839 -0.303282 -0.221905 -0.202327 -0.841904 -0.506230 0.316944 0.347180 0.282449 0.267785 0.248539 0.247835 0.305897 0.275186 0.282026 0.247907 0.231207 0.253241 0.00000 -18.76506 -14.11255 -14.10569 -14.07160 -10.04208 -9.98634 -9.98405 -9.96325 -9.95002 -9.94937 -9.94784 -9.94782 -9.94734 -9.92909 -7.70922 -7.70857 -6.46278 -5.73256 -5.73189 -5.72867 -5.72768 -5.71802 -5.71758 -4.67927 -4.67868 -4.67831 -1.02108 -0.97793 -0.95653 -0.89501 -0.88466 -0.82580 -0.74898 -0.74196 -0.72247 -0.71312 -0.65909 -0.65481 -0.63872 -0.60862 -0.59269 -0.58296 -0.54751 -0.52220 -0.51046 -0.47544 -0.46046 -0.45421 -0.44031 -0.43357 -0.42338 -0.41795 -0.40941 -0.40314 -0.40240 -0.39027 -0.39008 -0.38026 -0.37263 -0.36530 -0.35746 -0.35325 -0.35137 -0.33366 -0.32106 -0.31998 -0.29666 -0.28537 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161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74116 1.22717 0.97975 1.00722 1.09018 0.89449 1.79023 1.80748 1.79442 0.21287 0.21007 0.21229 0.58013 0.80667 0.63581 0.49534 0.89140 0.59417 0.74113 1.22722 0.97910 1.00807 1.08510 0.88961 1.79076 1.80845 1.79349 0.21229 0.21011 0.21281 0.59697 0.81696 0.61467 0.42171 0.93404 0.67154 0.74240 1.22708 0.95678 1.02545 1.01641 0.58281 1.82940 1.82827 1.82920 0.16545 0.16610 0.16540 0.54762 0.53156 0.54635 0.41689 0.31259 0.33937 1.13251 0.85933 0.94550 0.94999 1.25268 0.99783 1.12348 0.48216 0.28525 0.44113 1.13251 0.85917 0.97198 0.86811 1.21042 1.10997 1.05771 0.36269 0.29559 0.38851 1.13277 0.85902 0.97145 1.01365 1.09146 1.12545 1.07450 0.43352 0.45191 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-111.7623 -50.7211 102.5046 -127.4916 -0.0388 -0.4906 13.8974 -8955.2504 -1310.1455 -723.8234 -10.9536 203.1762 41.3847 76.0323 -78.0336 68.5539 -1969.3546 -2034.4283 -341.0279 75.8841 -64.4360 16.4180 0 -1914.3013666 4.901E-9 1.843E-5 15.875865,-7.0280168,-8.8478483,-0.2862356,4.5675924,-0.0549351 C01 [X(C10H12N3O3P1S2)] -1.7821221 -1.41074 0.7986635 @ -0.000050020 0.000018062 -0.000019554 -0.000005149 0.000016876 0.000018624 0.000026162 -0.000024245 -0.000044826 0.000007856 0.000060384 0.000003540 -0.000019332 0.000006295 0.000001736 -0.000007028 -0.000039522 -0.000006128 -0.000028909 -0.000034204 -0.000000441 -0.000017708 -0.000006200 -0.000011282 0.000023576 -0.000024847 -0.000015096 -0.000021945 0.000003336 0.000001494 0.000033679 -0.000013386 0.000045854 0.000044173 0.000019680 0.000009465 0.000013154 0.000020786 -0.000012904 0.000006428 0.000002725 0.000005183 -0.000007870 -0.000004667 -0.000000979 0.000003886 0.000000536 0.000009477 -0.000002702 0.000016561 0.000000519 0.000001007 -0.000015246 -0.000042203 -0.000000468 -0.000042997 0.000027894 -0.000007246 -0.000001943 -0.000014581 0.000005355 -0.000006105 -0.000019825 -0.000002035 0.000001522 0.000014816 0.000000934 0.000005472 -0.000011342 -0.000000615 0.000005343 0.000014840 0.000000056 0.000006930 0.000001733 -0.000005080 0.000004473 -0.000000297 0.000005083 0.000005464 0.000010113 0.000000929 0.000013779 0.000002757 -0.000001643 0.000007546 0.000002304 -0.000001660 0.000006105 0.000015439 0.000007130 -0.000008512 0.000013672 305.22906099999983 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;19,6,4,3;18,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;2.1,4.2;2.1/rA:31S1S1P2OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000156368 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H12N3O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.22906099999983 0 1 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;19,6,4,3;18,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;2.1,4.2;2.1/rA:31S1S1P2OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2345.inp" -scrdir="/scratch/" chk=000156368-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156368 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 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000566 0.000096 0.153344 0.030909 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.928442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1791.7393870427 238 540 238 82 82 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 31 31 31 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 0 305.22906099999983 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;19,6,4,3;18,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;2.1,4.2;2.1/rA:31S1S1P2OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534982 0.000000 2.316527 2.313710 0.000000 3.232263 3.323824 1.737248 0.000000 3.600728 5.789460 4.555461 3.790712 0.000000 3.368977 3.299817 1.592102 2.732256 5.797256 0.000000 2.780081 6.082255 4.486283 4.452443 2.347214 5.352590 0.000000 3.549328 7.061154 5.494573 5.728706 3.698836 6.150313 1.446183 0.000000 4.637595 8.092454 6.673262 6.809312 4.171357 7.422218 2.363057 1.301765 0.000000 4.722810 7.617413 6.415092 6.029235 2.439284 7.529757 2.414659 2.857365 2.498235 0.000000 1.930234 5.094134 3.220348 3.373462 2.836216 3.924492 1.453464 2.415771 3.618509 3.783166 0.000000 3.513579 6.341228 4.994657 4.571673 1.264674 6.109245 1.425641 2.561190 2.909998 1.473153 2.505020 0.000000 5.144280 8.363705 7.093371 6.963484 3.692437 8.053095 2.722908 2.369990 1.421794 1.429079 4.169680 2.502804 0.000000 5.816775 8.336439 7.334324 6.736690 2.950279 8.564355 3.740147 4.271244 3.779326 1.416712 5.007323 2.516165 2.461736 0.000000 6.488903 9.655493 8.487040 8.340676 4.902733 9.464185 4.141704 3.629530 2.426757 2.470747 5.585557 3.808985 1.419704 2.848728 0.000000 7.017578 9.617763 8.673443 8.136433 4.353236 9.886593 4.852416 5.061735 4.243458 2.440870 6.217939 3.798044 2.822414 1.406697 2.454993 0.000000 7.305762 10.215271 9.183550 8.847934 5.158948 10.288185 5.012743 4.804873 3.716468 2.829787 6.459312 4.302671 2.438499 2.457210 1.404894 1.423855 0.000000 4.857789 1.896471 3.150354 4.271894 7.388960 3.218350 7.468627 8.350882 9.491317 9.258383 6.271533 7.914365 9.927378 10.066755 11.263599 11.372257 11.919522 0.000000 3.715858 3.555487 2.793492 1.486390 3.275959 4.098475 4.652292 6.049772 6.939880 5.664433 3.965588 4.326617 6.802522 6.093168 8.087223 7.485597 8.376400 4.889192 0.000000 2.488019 4.996643 2.980137 2.607803 2.541662 3.708721 2.105592 3.301230 4.403622 4.074005 1.100046 2.659291 4.730401 5.114177 6.138090 6.420769 6.854532 6.129387 3.231851 0.000000 2.497060 5.647642 3.643153 4.025114 3.857928 3.918710 2.080256 2.426455 3.717080 4.475690 1.096551 3.371900 4.572281 5.790709 5.938829 6.903112 6.965639 6.577318 4.864132 1.832517 0.000000 5.891109 8.022043 7.124975 6.333641 2.646056 8.427736 4.112472 4.932777 4.658830 2.165310 5.176371 2.717309 3.445107 1.094339 3.942876 2.190132 3.459963 9.768134 5.508610 5.079548 6.075112 0.000000 7.015085 10.303541 9.102761 9.096106 5.835174 9.976433 4.735938 3.910440 2.609897 3.450198 6.125067 4.667417 2.165639 3.942234 1.093898 3.460564 2.192864 11.847526 8.957107 6.786856 6.313257 5.036169 0.000000 7.903507 10.281155 9.451003 8.803871 5.038011 10.721024 5.843167 6.139412 5.338120 3.434022 7.160992 4.683398 3.917274 2.170521 3.441679 1.094899 2.183887 12.072541 8.016094 7.274529 7.898353 2.527788 4.363893 0.000000 8.350296 11.250080 10.264416 9.939306 6.235396 11.366743 6.076574 5.763972 4.593749 3.924541 7.527603 5.397472 3.432945 3.444079 2.168885 2.184333 1.094810 12.968635 9.441579 7.940943 7.994123 4.362219 2.533219 2.508422 0.000000 4.654777 2.483352 2.842269 4.098390 7.351643 2.403221 7.186364 7.992017 9.198517 9.169438 5.880247 7.788996 9.755096 10.085886 11.124922 11.401023 11.873793 1.103671 5.022362 5.748682 6.025282 9.854972 11.657048 12.163979 12.935681 0.000000 5.652675 2.485621 3.720056 4.458177 7.793640 3.777278 8.130328 9.119285 10.256555 9.828902 6.930901 8.456547 10.606250 10.544643 11.949827 11.881096 12.527820 1.098572 4.962552 6.635716 7.294719 10.145071 12.594202 12.521285 13.585871 1.808462 0.000000 5.360977 2.450725 3.994240 5.263503 8.133932 4.040344 8.085341 8.858325 9.964550 9.855888 6.944407 8.576377 10.444656 10.681432 11.741064 11.938244 12.425029 1.099682 5.809249 6.936431 7.208978 10.432213 12.273703 12.647946 13.447849 1.806089 1.815801 0.000000 3.285700 3.941862 3.133012 2.136400 2.287424 4.567982 3.841191 5.252362 6.031952 4.627230 3.439121 3.346730 5.794486 5.040101 7.046304 6.425075 7.307413 5.509708 1.102157 2.852563 4.461828 4.495321 7.936509 6.977556 8.368143 5.641416 5.740754 6.330870 0.000000 4.094337 2.961475 2.989585 2.137138 4.113949 4.335852 5.463926 6.816111 7.693817 6.417079 4.765054 5.139470 7.548333 6.781159 8.801234 8.139032 9.053805 4.335782 1.105300 4.167232 5.650841 6.161255 9.669619 8.619254 10.098993 4.695629 4.309200 5.195722 1.827611 0.000000 4.679526 4.519263 3.665806 2.051336 3.577167 4.754283 5.203666 6.634384 7.473134 6.015066 4.594181 4.736713 7.235290 6.297979 8.479105 7.680583 8.666014 5.670793 1.100265 3.690803 5.456787 5.601434 9.394440 8.124884 9.715290 5.767011 5.585116 6.650464 1.803550 1.810098 0.000000 C10H12N3O3PS2 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 0 305.22906099999983 AuxInfo=1/0/N:16,17,14,15,11,10,13,12,9,8,7,5,1;19,6,4,3;18,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,10.2,12.1,13.1;2.1,4.2;2.1/rA:31S1S1P2OO1O1NN2N2C3CC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s3;;s3;;s7;s8;;s1s7;s5s7s10;s9s10;s10;s13;s14;s15s16;s2;s4;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7394418 0.1227337 0.1155887 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= 55710 LenC2= 9159 LenP2D= 27613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.39D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 221 221 221 221 221 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1913.70484309705 -1911.96771711578 1.737125981267 -1913.10854424070 -1.140827124912 -1913.99467616908 -0.886131928386 -1914.20166920970 -0.206993040619 -1914.28243006602 -0.080760856315 -1914.29131449781 -0.008884431797 -1914.30023987347 -0.008925375658 -1914.30126195078 -0.001022077307 -1914.30138113249 -0.000119181717 -1914.30139996726 -0.000018834767 -1914.30130666429 0.000093302967 -1914.30130617064 0.000000493656 -1914.30130725253 -0.000001081892 -1914.30130736354 -0.000000111007 -1914.30130752173 -0.000000158189 -1914.30130754099 -0.000000019264 -1914.30130754162 -0.000000000630 -1914.30130754198 -0.000000000357 -1914.30130754196 0.000000000015 -1914.30130754203 -0.000000000069 -1914.30130754 21 1.907480019238e+03 -8.100569552750e+03 2.487048838927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477565. IVT= 192264 IEndB= 192264 NGot= 2818572288 MDV= 2413920564 LenX= 2413920564 LenY= 2413863479 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294814. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.33D-14 1.04D-09 XBig12= 8.76D+02 1.51D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.33D-14 1.04D-09 XBig12= 2.96D+02 2.67D+00. 93 vectors produced by pass 2 Test12= 1.33D-14 1.04D-09 XBig12= 1.65D+00 1.91D-01. 93 vectors produced by pass 3 Test12= 1.33D-14 1.04D-09 XBig12= 1.44D-03 4.08D-03. 81 vectors produced by pass 4 Test12= 1.33D-14 1.04D-09 XBig12= 5.32D-07 7.21D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.04D-09 XBig12= 4.53D-11 6.25D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.04D-09 XBig12= 7.80D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.751 3.154 187.237 8.254 2.462 133.791 633.359 -8.814 450.436 54.858 19.213 314.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.300S 2017-08-31T13:26:28.000+02:00 -88.10928 -88.10868 -76.49086 -18.80687 -18.77387 -18.76507 -14.11255 -14.10569 -14.07160 -10.04209 -9.98634 -9.98405 -9.96326 -9.95001 -9.94936 -9.94784 -9.94782 -9.94735 -9.92909 -7.70923 -7.70856 -6.46278 -5.73257 -5.73188 -5.72868 -5.72767 -5.71803 -5.71757 -4.67927 -4.67868 -4.67832 -1.02107 -0.97793 -0.95654 -0.89502 -0.88465 -0.82579 -0.74898 -0.74196 -0.72246 -0.71312 -0.65909 -0.65481 -0.63872 -0.60862 -0.59269 -0.58296 -0.54751 -0.52221 -0.51046 -0.47543 -0.46046 -0.45421 -0.44031 -0.43358 -0.42338 -0.41795 -0.40941 -0.40315 -0.40240 -0.39027 -0.39009 -0.38026 -0.37263 -0.36529 -0.35746 -0.35325 -0.35136 -0.33366 -0.32106 -0.31998 -0.29667 -0.28537 -0.26854 -0.26000 -0.25832 -0.25469 -0.24871 -0.24529 -0.23099 -0.22519 -0.22409 -0.12967 -0.12519 -0.10914 -0.05438 -0.05365 -0.03596 -0.02214 -0.01482 0.00579 0.03644 0.03881 0.07408 0.07931 0.08642 0.09354 0.10735 0.11040 0.11817 0.12311 0.13229 0.13637 0.14272 0.15306 0.15547 0.16128 0.17138 0.17283 0.18004 0.19065 0.19754 0.21267 0.22258 0.22402 0.23908 0.24112 0.24699 0.25309 0.25474 0.25832 0.26743 0.27304 0.28091 0.28686 0.29565 0.30266 0.30381 0.31828 0.32950 0.33905 0.34420 0.35602 0.35757 0.35947 0.37520 0.38323 0.39057 0.40609 0.41688 0.42709 0.42993 0.44081 0.44250 0.45317 0.46391 0.46921 0.49433 0.50264 0.50868 0.52105 0.54253 0.56014 0.56538 0.57440 0.58152 0.58549 0.59018 0.61762 0.62234 0.64020 0.64172 0.65368 0.65677 0.67310 0.68912 0.69102 0.71333 0.72060 0.73549 0.75043 0.76151 0.78109 0.80290 0.81212 0.82319 0.85653 0.87479 0.89570 0.90221 0.91166 0.92758 0.93807 0.94760 0.95959 0.97601 1.00147 1.01686 1.03920 1.07373 1.08803 1.09960 1.10528 1.12347 1.13613 1.14585 1.16483 1.21284 1.25148 1.25791 1.29696 1.39583 1.42145 1.44049 1.45638 1.55790 1.69461 4.61601 4.67413 4.73343 5.08300 5.11753 5.12554 5.12754 5.14962 5.23895 6.20012 7.30517 7.33773 22.23085 22.46390 22.49698 22.51280 22.52639 22.53603 22.56214 22.63882 22.64606 22.73593 31.34392 31.43868 31.52506 41.41333 41.46369 41.53844 166.55719 191.52820 191.56522 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 S S P O O O N N N C C C C C C C C C C H H H H H H H H H H H H 0.029097 -0.014060 0.771086 -0.469899 -0.256559 -0.570080 -0.196732 -0.002646 -0.083427 0.160237 -0.613723 0.249782 0.052041 -0.313143 -0.293300 -0.219559 -0.197803 -0.833800 -0.507039 0.323786 0.319237 0.276983 0.269412 0.243872 0.244707 0.313476 0.274386 0.272849 0.291909 0.231953 0.246956 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 S S P O O O N N N C C C C C C C C C C 0.029097 -0.014060 0.771086 -0.469899 -0.256559 -0.570080 -0.196732 -0.002646 -0.083427 0.160237 0.029300 0.249782 0.052041 -0.036160 -0.023888 0.024313 0.046904 0.026911 0.263778 0.00000 1.75693292e+00 1.55435173e+00 5.47672909e-01 3.59751365e+02 3.15362866e+00 1.87237171e+02 8.25445859e+00 2.46189240e+00 1.33790987e+02 -20.2545 -5.0018 -0.0002 0.0002 0.0013 2.1058 17.6040 28.0607 37.4398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8379 27.3289 37.4112 48.9117 55.3973 74.1884 99.3306 109.9098 116.8973 125.3993 132.4583 137.7885 146.6058 193.7339 197.2556 220.7420 255.3152 268.2546 283.7311 304.1441 321.0178 333.5225 396.6367 421.7013 434.8770 453.6482 476.2301 482.4062 519.8876 551.5481 605.8027 618.2693 633.2800 638.9002 677.1630 692.1370 764.9752 781.2357 792.8494 804.2811 849.8690 903.4303 941.9519 951.4259 971.8377 985.1104 987.1523 1000.2154 1011.1899 1021.7750 1024.8251 1096.5584 1120.0913 1124.7386 1164.7614 1186.1127 1193.1190 1248.2605 1272.9864 1283.0830 1300.9902 1351.9935 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