Gaussian 09 GINC-KIMIK2033 CBGUSER 000277901 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1948999999999 0 1 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25531.inp" -scrdir="/scratch/" chk=000277901.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277901 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 21 6 7 8 10 17 18 11 19 20 12 13 22 23 24 25 26 27 14 28 15 29 16 30 16 31 32 1.4518 1.441 1.7439 1.7219 1.369 1.0308 1.3033 1.5132 1.5101 1.5268 1.1091 1.1118 1.5267 1.1099 1.11 1.3997 1.3984 1.0956 1.0959 1.0986 1.0975 1.097 1.096 1.397 1.0967 1.3991 1.096 1.4001 1.0887 1.3984 1.0886 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 5 5 7 6 6 6 10 10 17 6 6 6 11 11 19 1 1 12 7 7 7 22 22 23 8 8 8 25 25 26 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 21 21 6 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 118.9356 101.482 110.1435 109.7031 110.5669 104.7527 112.5375 121.1318 120.8326 122.9106 115.9754 127.0389 116.9856 111.1417 109.1867 110.4547 110.6309 109.5719 105.7182 111.2011 110.3525 110.1662 110.3628 109.8054 104.7656 119.5674 120.1856 120.2461 112.0605 111.1174 111.1269 107.5979 107.2759 107.4384 111.9098 111.3836 111.2368 106.9304 107.6055 107.5373 119.9218 120.0625 120.015 119.8538 120.2273 119.9188 119.8358 120.0329 120.1314 119.8812 119.9326 120.1862 120.261 119.8309 119.9081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 21 4 4 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 21 5 21 5 21 12 13 12 13 12 13 6 6 7 8 10 17 18 10 17 18 11 19 20 11 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 176.239 -29.7444 -57.0948 96.9218 61.6017 -144.3818 -5.9551 173.7007 -139.4323 40.2235 102.457 -77.8873 165.8567 11.7527 177.0755 -2.7947 102.5564 -135.1297 -19.285 -77.5598 44.7541 160.5988 79.2609 -43.5567 -158.7595 -100.6082 136.5742 21.3714 60.876 -178.7117 -59.1316 -60.5973 59.8149 179.395 -176.7699 -56.3576 63.2224 -57.9485 61.693 -178.3502 64.8631 -175.4953 -55.5385 179.8626 -60.4959 59.4609 179.4079 -0.2902 -0.2476 -179.9457 -179.432 0.6879 0.2214 -179.6587 0.1415 -179.832 179.8397 -0.1338 -0.0896 179.8953 179.7909 -0.2242 -0.0104 -179.9922 179.9631 -0.0187 -0.0156 179.9662 179.9995 -0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7947 LenP2D= 25343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.39D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00414 0.00433 0.00564 0.00655 0.00797 0.01420 0.01720 0.01849 0.02095 0.02098 0.02102 0.02106 0.02108 0.02110 0.02116 0.02139 0.02500 0.04148 0.04203 0.05347 0.05452 0.05502 0.05536 0.05608 0.05643 0.05756 0.09031 0.09349 0.09709 0.10935 0.12007 0.12335 0.12764 0.12890 0.13838 0.15631 0.15991 0.16000 0.16000 0.16001 0.16003 0.16010 0.16025 0.16038 0.16107 0.16159 0.17131 0.18189 0.21975 0.21985 0.22004 0.22284 0.23728 0.24043 0.24967 0.25026 0.25506 0.26838 0.29732 0.29788 0.30147 0.31256 0.32335 0.32523 0.32642 0.32700 0.32911 0.33865 0.33993 0.34048 0.34057 0.34125 0.34148 0.34169 0.34421 0.34775 0.34967 0.35014 0.41493 0.41880 0.42525 0.45677 0.45771 0.45798 0.46303 0.48605 0.55637 0.72037 0.96914 RFO step: Lambda=-3.39522457D-07. 1 2 0.00099281 0.00000066 0.00000253 0.00000252 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 A54 A55 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 3.07806 3.07455 3.68282 3.55104 2.61945 1.98044 2.49661 2.86421 2.87687 2.93457 2.09636 2.08563 2.93869 2.10192 2.08643 2.65309 2.65215 2.08930 2.08785 2.08618 2.08694 2.08732 2.08710 2.67178 2.06860 2.67261 2.06758 2.67503 2.06901 2.67387 2.06903 2.07009 2.12809 1.77771 1.91847 1.95664 1.89063 1.75493 1.92447 1.80844 2.06411 2.10281 2.03740 2.15745 2.08767 1.96374 1.90732 1.89181 1.90449 1.91462 1.88000 1.95395 1.92653 1.90874 1.90072 1.91685 1.85441 2.05618 2.05637 2.17038 1.95120 1.92568 1.92886 1.88009 1.88665 1.88941 1.93556 1.93361 1.93064 1.88327 1.89256 1.88656 2.04847 2.10423 2.13032 2.04756 2.10238 2.13316 2.09670 2.08790 2.09859 2.09770 2.08772 2.09777 2.10553 2.08859 2.08904 -2.96314 -0.73778 -0.66005 1.56530 1.34512 -2.71271 -0.37175 2.74670 -2.73578 0.38267 1.49303 -1.67170 2.72228 0.64693 3.10110 -0.00119 1.91575 -2.24905 -0.20468 -1.26350 0.85489 2.89926 1.26506 -0.85538 -2.88957 -1.83615 2.32660 0.29241 1.03214 3.12399 -1.07016 -1.08786 1.00399 3.09303 3.13952 -1.05182 1.03722 -1.00639 1.08446 -3.10696 1.12885 -3.06348 -0.97172 -3.13029 -1.03943 1.05233 3.12170 -0.00106 0.00490 -3.11786 -3.12318 0.00404 -0.00638 3.12084 0.00188 -3.13689 3.12434 -0.01444 0.00109 -3.14087 -3.12586 0.01537 -0.00688 -3.14118 3.13187 -0.00243 0.00535 3.13964 -3.13588 -0.00158 -0.00023 -0.00003 -0.00002 0.00007 -0.00024 0.00006 -0.00016 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00001 0.00008 0.00009 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00016 -0.00003 -0.00057 0.00079 -0.00077 0.00004 -0.00019 -0.00006 -0.00007 0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00010 -0.00011 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 -0.00001 0.00005 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00007 0.00018 -0.00004 -0.00012 0.00008 -0.00001 0.00024 0.00059 0.00041 0.00028 0.00017 -0.00013 -0.00005 -0.00013 0.00003 0.00018 0.00004 -0.00005 -0.00007 -0.00007 0.00008 0.00017 -0.00010 -0.00001 -0.00008 -0.00015 -0.00009 0.00025 -0.00003 0.00006 -0.00005 0.00003 0.00001 -0.00002 -0.00009 0.00010 0.00016 -0.00002 -0.00013 -0.00003 -0.00013 0.00016 -0.00004 -0.00013 0.00018 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00008 -0.00004 -0.00004 -0.00062 0.00046 -0.00065 0.00042 -0.00061 0.00046 0.00058 0.00061 0.00064 0.00067 0.00076 0.00078 0.00048 -0.00086 0.00026 0.00051 -0.00028 -0.00029 -0.00025 -0.00052 -0.00053 -0.00049 0.00023 0.00035 0.00029 0.00048 0.00060 0.00054 -0.00016 -0.00009 -0.00011 -0.00014 -0.00008 -0.00010 -0.00006 0.00001 -0.00001 -0.00070 -0.00071 -0.00058 -0.00071 -0.00072 -0.00059 -0.00086 -0.00088 -0.00074 -0.00009 0.00005 -0.00011 0.00003 0.00008 -0.00001 0.00010 0.00001 0.00011 0.00011 -0.00003 -0.00003 -0.00009 -0.00002 0.00000 0.00007 -0.00010 -0.00006 -0.00011 -0.00006 0.00009 0.00005 0.00002 -0.00002 -0.00030 -0.00012 0.00021 -0.00001 -0.00020 0.00001 -0.00007 0.00007 0.00009 -0.00011 0.00002 0.00003 -0.00012 0.00006 0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00002 0.00004 -0.00004 -0.00003 -0.00002 0.00024 -0.00026 0.00000 0.00049 0.00034 -0.00036 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-0.00097 0.00006 -0.00026 0.00001 0.00003 -0.00007 0.00002 0.00002 -0.00011 0.00010 0.00000 -0.00015 -0.00012 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00008 -0.00002 0.00010 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00015 -0.00001 -0.00017 0.00005 -0.00003 0.00049 0.00034 0.00043 0.00076 0.00051 -0.00049 -0.00002 0.00000 0.00012 0.00004 0.00009 -0.00008 -0.00018 -0.00005 -0.00014 0.00012 0.00005 0.00008 -0.00007 -0.00010 -0.00015 0.00025 0.00006 0.00015 -0.00004 -0.00004 -0.00005 -0.00008 0.00016 -0.00004 0.00005 -0.00010 -0.00004 -0.00003 -0.00013 0.00015 -0.00001 -0.00012 0.00021 -0.00009 -0.00002 0.00006 -0.00004 -0.00004 0.00008 -0.00004 0.00007 -0.00003 -0.00004 -0.00051 0.00053 -0.00050 0.00053 -0.00053 0.00051 0.00038 0.00035 0.00035 0.00031 0.00053 0.00050 0.00094 -0.00023 0.00046 0.00037 0.00017 0.00037 0.00025 0.00026 0.00045 0.00033 -0.00007 -0.00002 0.00008 -0.00018 -0.00013 -0.00003 -0.00070 -0.00061 -0.00065 -0.00091 -0.00083 -0.00086 -0.00071 -0.00062 -0.00066 -0.00062 -0.00067 -0.00071 -0.00078 -0.00084 -0.00087 -0.00080 -0.00085 -0.00089 0.00018 0.00009 0.00023 0.00013 -0.00023 -0.00010 -0.00028 -0.00015 -0.00011 -0.00012 -0.00002 -0.00002 0.00022 0.00011 0.00008 -0.00002 0.00007 -0.00002 0.00007 -0.00001 -0.00012 -0.00004 -0.00002 0.00007 3.07759 3.07441 3.68245 3.55183 2.61847 1.98050 2.49635 2.86421 2.87689 2.93450 2.09638 2.08565 2.93859 2.10202 2.08642 2.65294 2.65203 2.08929 2.08785 2.08620 2.08697 2.08731 2.08710 2.67186 2.06858 2.67271 2.06755 2.67502 2.06900 2.67384 2.06902 2.07010 2.12809 1.77786 1.91846 1.95647 1.89068 1.75490 1.92496 1.80879 2.06454 2.10358 2.03791 2.15696 2.08765 1.96374 1.90744 1.89185 1.90459 1.91454 1.87983 1.95391 1.92640 1.90886 1.90077 1.91693 1.85434 2.05608 2.05623 2.17062 1.95126 1.92583 1.92882 1.88005 1.88659 1.88933 1.93572 1.93356 1.93068 1.88317 1.89253 1.88653 2.04834 2.10439 2.13030 2.04744 2.10259 2.13307 2.09668 2.08795 2.09855 2.09765 2.08780 2.09773 2.10560 2.08856 2.08900 -2.96364 -0.73725 -0.66056 1.56584 1.34459 -2.71220 -0.37137 2.74705 -2.73543 0.38298 1.49357 -1.67121 2.72322 0.64670 3.10156 -0.00082 1.91592 -2.24867 -0.20443 -1.26324 0.85534 2.89959 1.26499 -0.85540 -2.88949 -1.83633 2.32647 0.29237 1.03144 3.12337 -1.07080 -1.08877 1.00316 3.09217 3.13881 -1.05244 1.03657 -1.00701 1.08379 -3.10767 1.12806 -3.06432 -0.97260 -3.13109 -1.04029 1.05144 3.12188 -0.00097 0.00513 -3.11772 -3.12341 0.00394 -0.00666 3.12069 0.00177 -3.13701 3.12432 -0.01446 0.00131 -3.14075 -3.12578 0.01534 -0.00681 -3.14120 3.13194 -0.00244 0.00522 3.13960 -3.13590 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000035 0.004590 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.485960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 21 6 7 8 10 17 18 11 19 20 12 13 22 23 24 25 26 27 14 28 15 29 16 30 16 31 32 1.6288 1.627 1.9489 1.8791 1.3862 1.048 1.3211 1.5157 1.5224 1.5529 1.1093 1.1037 1.5551 1.1123 1.1041 1.404 1.4035 1.1056 1.1048 1.104 1.1044 1.1046 1.1044 1.4138 1.0947 1.4143 1.0941 1.4156 1.0949 1.415 1.0949 1.0954 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 2 2 2 3 3 4 1 1 5 4 5 5 7 6 6 6 10 10 17 6 6 6 11 11 19 1 1 12 7 7 7 22 22 23 8 8 8 25 25 26 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 21 21 6 7 8 8 10 17 18 17 18 18 11 19 20 19 20 20 12 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 16 30 30 16 31 31 15 32 32 121.9307 101.8554 109.9201 112.1069 108.3251 100.5502 110.264 103.6162 118.2645 120.4824 116.7344 123.6129 119.6148 112.5139 109.2814 108.3928 109.1194 109.6998 107.7163 111.9533 110.3822 109.3627 108.903 109.8275 106.2501 117.8107 117.8214 124.3534 111.7956 110.3333 110.5156 107.7213 108.0969 108.2552 110.8994 110.7875 110.6173 107.9033 108.4359 108.0921 117.3688 120.5637 122.0583 117.3165 120.4574 122.2208 120.1321 119.6277 120.2401 120.1893 119.6174 120.1933 120.6382 119.6675 119.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 4 4 1 21 4 4 5 5 5 8 8 8 5 5 5 7 7 7 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 13 13 1 1 12 12 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 21 5 21 5 21 12 13 12 13 12 13 6 6 7 8 10 17 18 10 17 18 11 19 20 11 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -169.7754 -42.2717 -37.8183 89.6854 77.0697 -155.4266 -21.2996 157.3744 -156.7489 21.9251 85.5445 -95.7815 155.9754 37.0666 177.6797 -0.0681 109.7642 -128.861 -11.7274 -72.3932 48.9816 166.1152 72.4828 -49.0096 -165.5602 -105.2035 133.3041 16.7536 59.1373 178.9913 -61.3155 -62.3298 57.5242 177.2174 179.8814 -60.2646 59.4286 -57.6618 62.1352 -178.0157 64.6782 -175.5247 -55.6756 -179.3522 -59.5552 60.2939 178.8603 -0.0606 0.2808 -178.6401 -178.9451 0.2316 -0.3657 178.811 0.1077 -179.7307 179.0113 -0.8271 0.0625 -179.9584 -179.0986 0.8805 -0.3944 -179.9764 179.443 -0.139 0.3064 179.8882 -179.6726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451758 0.000000 1.440954 2.491626 0.000000 1.743929 2.481298 2.609996 0.000000 2.597205 3.708683 3.026947 1.368968 0.000000 3.840201 4.819907 4.172085 2.347614 1.303259 0.000000 4.936191 6.097996 5.055948 3.692850 2.390754 1.513188 0.000000 4.655765 5.292692 5.090835 2.957742 2.519846 1.510056 2.577541 0.000000 1.721926 2.606601 2.604742 2.745121 3.114051 4.380382 5.153901 5.459708 0.000000 5.647367 6.846552 5.395617 4.555176 3.326751 2.507439 1.526759 3.251201 6.099590 0.000000 5.147723 5.546736 5.927759 3.421394 3.265396 2.505680 3.479471 1.526672 5.722634 4.497590 0.000000 2.702402 2.919273 3.783822 3.656893 4.231689 5.425341 6.255560 6.350614 1.399743 7.339936 6.318617 0.000000 2.709577 3.892199 3.063179 3.417814 3.201426 4.351310 4.711457 5.680887 1.398359 5.592551 6.085170 2.426227 0.000000 4.002037 4.313375 4.943756 4.834710 5.166118 6.281792 6.882559 7.305255 2.421109 8.040561 7.172116 1.397016 2.800979 0.000000 4.008099 5.024504 4.417935 4.657514 4.363092 5.382040 5.516959 6.731919 2.420855 6.485130 6.967875 2.799877 1.399066 2.426764 0.000000 4.513701 5.190842 5.197454 5.244783 5.217801 6.260657 6.556662 7.471768 2.791826 7.661847 7.464775 2.420403 2.421199 1.400143 1.398369 0.000000 5.777089 6.841319 6.055160 4.390350 3.194424 2.150076 1.109057 2.733944 5.894748 2.180420 3.266768 6.858909 5.477736 7.392003 6.132043 7.063189 0.000000 4.804123 6.082032 4.913138 3.857067 2.503450 2.168338 1.111797 3.497490 4.681862 2.168949 4.223331 5.777704 3.992430 6.235784 4.630391 5.734563 1.770361 0.000000 4.413486 4.868948 4.760314 2.821961 2.790042 2.162851 3.407292 1.109889 5.529973 3.805365 2.177564 6.428039 5.934287 7.532854 7.117187 7.834273 3.756661 4.284263 0.000000 5.637019 6.336884 5.906305 3.992158 3.370254 2.160540 2.634422 1.109960 6.429937 2.927539 2.170495 7.382637 6.508173 8.290593 7.523093 8.351261 2.581656 3.713485 1.758357 0.000000 2.441870 2.684474 3.246514 1.030825 2.093612 2.621522 4.113868 2.661796 3.648740 4.885799 3.034465 4.387382 4.435218 5.618828 5.657393 6.158041 4.694177 4.508113 2.241777 3.715042 0.000000 6.122941 7.183551 5.894621 4.872389 3.812706 2.792556 2.188129 2.999348 6.788508 1.095624 4.314616 8.000445 6.447110 8.801027 7.417808 8.539638 2.549101 3.097064 3.444161 2.369350 4.978778 0.000000 6.541030 7.804591 6.238480 5.535141 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2.550694 3.598821 1.555089 5.824143 4.601543 0.000000 2.822046 3.144238 4.089980 3.633304 4.361887 5.576614 6.549007 6.312494 1.403955 7.723131 6.131950 0.000000 2.821798 4.115503 3.105714 3.748101 3.719913 4.959539 5.456488 6.178135 1.403458 6.451274 6.469483 2.482851 0.000000 4.135282 4.538151 5.220123 4.841999 5.358600 6.523185 7.310472 7.349583 2.407300 8.576535 7.047158 1.413845 2.847543 0.000000 4.135072 5.251752 4.498573 4.927181 4.854500 6.008251 6.358927 7.234574 2.406583 7.462339 7.338736 2.846406 1.414284 2.459144 0.000000 4.648935 5.419396 5.381721 5.376357 5.560276 6.705959 7.221248 7.755782 2.769963 8.455974 7.594191 2.451968 2.452525 1.415564 1.414954 0.000000 5.937762 7.137240 6.089989 4.381133 3.189233 2.153679 1.109344 2.822857 6.275913 2.184187 3.440787 7.094141 6.167815 7.754182 6.923835 7.671798 0.000000 4.925448 6.364785 4.804777 3.851907 2.472271 2.137988 1.103670 3.519126 5.118278 2.187485 4.337920 6.151005 4.747032 6.774484 5.542946 6.502933 1.787143 0.000000 4.417558 4.845629 4.915979 2.744330 2.787158 2.175846 3.431760 1.112290 5.681803 3.826683 2.185459 6.316445 6.338998 7.494418 7.512473 8.019916 3.829829 4.263776 0.000000 5.712355 6.415994 6.048528 3.922630 3.373214 2.156658 2.673709 1.104089 6.686455 2.961020 2.191361 7.378565 7.077745 8.381311 8.119217 8.710214 2.660579 3.736294 1.772993 0.000000 2.420334 2.752756 3.343189 1.048003 2.096556 2.643286 4.120973 2.647362 3.784495 4.845171 3.114104 4.363750 4.692220 5.656839 5.910979 6.313023 4.763694 4.481238 2.141856 3.672823 0.000000 6.306271 7.365467 6.026531 4.956920 3.929140 2.830270 2.215596 3.028327 7.268177 1.105612 4.385882 8.289707 7.260714 9.229775 8.326128 9.241132 2.562612 3.117893 3.467178 2.390574 4.920569 0.000000 6.762812 8.083835 6.291616 5.645244 4.357563 3.502943 2.196488 4.273560 7.378327 1.104842 5.460093 8.496349 7.031496 9.238619 7.925049 8.977585 2.509300 2.532969 4.890382 3.831469 5.906645 1.785129 0.000000 5.383453 6.645336 4.746082 4.513921 3.382774 2.826833 2.198153 3.703842 6.301242 1.103960 5.129944 7.503676 6.097154 8.421890 7.209050 8.288278 3.104366 2.529917 3.971199 3.565434 4.674553 1.788679 1.789846 0.000000 4.499879 4.838410 5.620034 2.655303 2.994508 2.800160 4.043782 2.205266 5.011324 5.193170 1.104363 5.162770 5.797379 6.085773 6.626444 6.749326 4.041932 4.570565 2.564444 3.112077 2.633423 5.138693 6.090167 5.574488 0.000000 5.828090 6.447414 6.685018 3.909077 3.607058 2.833472 3.475240 2.203995 6.196361 4.621759 1.104564 6.485063 6.675043 7.222672 7.390641 7.637834 3.006000 4.149463 3.108820 2.539295 4.006041 4.491401 5.308758 5.324918 1.785962 0.000000 5.944839 6.165795 6.876570 4.057248 4.209372 3.506491 4.524100 2.201739 6.712232 5.334211 1.104445 6.921945 7.462079 7.874512 8.347682 8.529612 4.304213 5.354451 2.501824 2.541378 3.694995 4.919358 6.192246 5.874543 1.791888 1.788168 0.000000 2.927104 2.682251 4.403549 3.621323 4.630854 5.773806 6.927480 6.261715 2.175389 8.075703 5.968861 1.094654 3.462809 2.200040 3.940538 3.456933 7.447455 6.689080 6.135481 7.360004 4.130406 8.515477 8.935519 7.871213 4.931815 6.446742 6.619630 0.000000 2.924785 4.418850 2.643156 3.817623 3.512579 4.682275 4.999687 6.019264 2.173365 5.798687 6.559708 3.461645 1.094118 3.941110 2.201677 3.457758 5.824197 4.234712 6.172971 6.819993 4.716044 6.668052 6.323866 5.332935 6.038228 6.774348 7.574376 4.345544 0.000000 4.996313 5.133844 6.193236 5.606897 6.230044 7.338541 8.181704 8.033224 3.405329 9.499406 7.556181 2.174450 3.942392 1.094875 3.450428 2.182584 8.545632 7.697617 8.169163 9.079146 6.342720 10.104133 10.176421 9.396548 6.540077 7.715303 8.299924 2.536281 5.035932 0.000000 4.996392 6.223586 5.094168 5.735884 5.448280 6.512088 6.624567 7.844491 3.404660 7.653449 8.030492 3.941274 2.174741 3.450223 1.094883 2.181540 7.170382 5.689701 8.197195 8.645361 6.739837 8.601098 7.975919 7.396953 7.410297 7.989472 9.079758 5.035398 2.538922 4.353542 0.000000 5.744352 6.476658 6.437853 6.414583 6.538351 7.627340 8.042379 8.685960 3.865408 9.308882 8.444652 3.441611 3.442223 2.176897 2.176624 1.095445 8.414536 7.272963 9.012897 9.614476 7.361438 10.125537 9.756437 9.187096 7.608051 8.394787 9.378578 4.363410 4.364691 2.509186 2.508229 0.000000 0.6561878 0.2558297 0.2415908 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= 194 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7829 LenP2D= 24744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.90533454917 -1084.75372506985 0.151609479318 -1085.29629790576 -0.542572835908 -1085.32452573615 -0.028227830395 -1085.50161790140 -0.177092165246 -1085.52499226206 -0.023374360659 -1085.52930356338 -0.004311301320 -1085.52963065065 -0.000327087266 -1085.52966026831 -0.000029617667 -1085.52966490355 -0.000004635242 -1085.52966125199 0.000003651568 -1085.52966131473 -0.000000062741 -1085.52966144124 -0.000000126510 -1085.52966156652 -0.000000125287 -1085.52966159093 -0.000000024402 -1085.52966159202 -0.000000001092 -1085.52966159214 -0.000000000122 -1085.52966159214 -0.000000000001 -1085.52966159215 -0.000000000005 -1085.52966159 19 1.082877155654e+03 -5.074544495645e+03 1.642718169626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68290922e-01 1.38352826e+00 -1.52723070e+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 31 32 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032313500 0.055858091 -0.090212444 -0.054954813 -0.164511747 -0.050521448 0.024591521 0.042940435 0.186408325 0.038219870 0.010276809 -0.018113666 -0.006055940 0.010748394 -0.001252971 0.006284207 0.011288478 0.001378390 -0.007971783 0.006026876 -0.006527727 0.003837708 -0.005151262 0.009416680 -0.032489257 0.043979970 -0.027261486 0.003732289 0.003372994 0.007257855 -0.000051482 -0.003641209 -0.009775378 0.000050527 -0.019069806 -0.005362375 0.011968657 0.007379219 0.013060140 -0.005087424 -0.000847795 -0.003782141 0.001251820 0.005716457 0.002821053 -0.007270987 0.007239317 -0.005523504 0.002156159 -0.000538041 0.000567743 0.001439259 -0.005417544 0.000652762 -0.001011528 -0.002224858 -0.000665576 -0.003917220 0.000885884 -0.000295081 -0.009152413 -0.006961419 0.001970339 0.005948776 -0.003580810 -0.000409611 0.002504794 0.006003302 0.000460366 -0.003217882 -0.001298502 0.002208336 -0.004773626 -0.001835422 -0.000640918 0.000780793 0.004770756 -0.002097120 0.004173310 -0.003928037 -0.002118524 0.001394390 0.000199011 0.001345174 -0.000757481 -0.001829835 -0.000462046 -0.002625055 -0.001769948 -0.002384624 0.000786836 0.003646151 0.001316930 -0.002097527 0.002274090 -0.001457455 0.186408325 0.030613688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1085.60374310160 -1085.60380150235 -0.000058400753 -1085.60378167464 0.000019827710 -1085.60380426336 -0.000022588720 -1085.60395322684 -0.000148963472 -1085.60395215497 0.000001071872 -1085.60395341282 -0.000001257854 -1085.60395338024 0.000000032577 -1085.60395351250 -0.000000132256 -1085.60395351895 -0.000000006457 -1085.60395351937 -0.000000000412 -1085.60395351940 -0.000000000030 -1085.60395351940 0.000000000001 -1085.60395352 13 1.081148472642e+03 -4.971038111044e+03 1.592500156255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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0.69284 0.93410 0.92434 0.84333 0.22189 0.23122 0.11099 1.17440 0.81407 0.75714 0.54227 0.82344 0.94869 0.83892 0.09413 0.19216 0.06486 1.17440 0.81407 0.75818 0.54095 0.84079 0.88400 0.88429 0.15400 -0.00844 0.19760 1.17442 0.81416 0.75822 0.51998 0.83641 0.89750 0.86734 0.15877 -0.01266 0.18795 1.17442 0.81416 0.75815 0.52118 0.82545 0.92454 0.85151 0.10046 0.16180 0.07367 1.17444 0.81417 0.75989 0.52653 0.83797 0.90673 0.85065 0.18224 0.05470 0.10933 0.51091 0.28379 0.51033 0.25150 0.51068 0.28117 0.51341 0.25730 0.48653 0.21897 0.51176 0.27972 0.51053 0.26431 0.50965 0.25058 0.50871 0.24312 0.51017 0.26816 0.51042 0.26510 0.50696 0.20876 0.50625 0.20540 0.51404 0.24500 0.51401 0.24506 0.51457 0.24865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.957915 -0.541619 -0.515760 -0.496780 0.002607 0.195753 -0.470661 -0.493587 -0.012751 -0.674083 -0.671497 -0.250070 -0.239844 -0.202097 -0.205340 -0.216643 0.205306 0.238164 0.208145 0.229285 0.294501 0.208512 0.225164 0.239774 0.248165 0.221668 0.224490 0.284273 0.288347 0.240962 0.240928 0.236776 0.00000 7.29921380e-01 1.30453842e+00 -1.56942555e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8553 3.3158 -3.9891 5.5090 -81.2313 -104.6556 -110.3339 -9.7783 6.6756 6.2064 17.5090 -5.9154 -11.5936 -9.7783 6.6756 6.2064 0.9943 57.1531 -44.4069 3.8116 26.1082 -41.1324 -9.2567 10.6097 -11.6818 -4.1488 -4370.0515 -1293.8229 -1055.1095 -79.9036 38.7620 -105.5810 45.3124 -46.2675 27.8050 -887.6369 -869.2246 -371.6539 1.9790 -3.6985 -6.7034 0 -1085.6039535 7.521E-9 6.996E-5 13.0175103,-4.3979192,-8.6195911,-7.2699466,4.9631201,4.6142707 C01 [X(C11H16N2O2S1)] 0.7299214 1.3045384 -1.5694256 @ 0.000002567 -0.000250547 0.000010072 0.000057366 0.000218854 0.000033077 0.000000318 -0.000008683 -0.000033749 0.000041700 0.000286033 0.000099863 0.000085777 -0.000309869 -0.000159654 -0.000175824 0.000114722 0.000089589 0.000074356 -0.000046540 0.000039790 -0.000000992 -0.000006547 -0.000091599 -0.000109914 0.000085768 -0.000091460 -0.000025511 0.000003705 -0.000061558 0.000001815 -0.000007618 0.000050608 0.000047542 -0.000023421 0.000052109 0.000054163 -0.000073994 0.000037511 -0.000015545 0.000017821 -0.000014968 -0.000016411 0.000035039 -0.000021201 0.000012707 -0.000006154 0.000022097 -0.000013184 0.000021192 -0.000010116 -0.000001032 0.000003928 -0.000000484 -0.000012630 -0.000015710 0.000035024 0.000000300 -0.000014643 0.000000018 0.000017187 -0.000053369 0.000010749 0.000001206 -0.000003221 0.000012086 0.000012311 -0.000010342 0.000008518 0.000001630 0.000001763 0.000008559 -0.000006842 -0.000000285 -0.000017736 -0.000008473 -0.000002486 0.000000849 -0.000000849 0.000001567 -0.000004677 -0.000010724 0.000007399 -0.000000044 -0.000012093 0.000013418 -0.000002909 0.000000183 0.000012905 0.000003585 -0.000001132 0.000001461 -0.000004571 0.000000028 0.000007850 0.000000624 224.1948999999999 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000277901 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26270.inp" -scrdir="/scratch/" chk=000277901-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 000277901 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000312 0.000077 0.042186 0.017536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.026591e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.7854904506 200 460 200 64 64 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628838 0.000000 1.626984 2.846651 0.000000 1.948864 2.784870 2.971818 0.000000 2.755129 3.993672 3.180478 1.386151 0.000000 3.987640 5.064427 4.290513 2.350488 1.321148 0.000000 5.097395 6.372741 5.078190 3.716711 2.417501 1.515674 0.000000 4.719665 5.387087 5.236456 2.867995 2.507958 1.522372 2.625906 0.000000 1.879129 2.875747 2.846172 2.944533 3.423190 4.723028 5.584745 5.675905 0.000000 5.850153 7.090408 5.470036 4.662867 3.451069 2.551723 1.552908 3.294763 6.627597 0.000000 5.182501 5.638234 6.078554 3.243187 3.220770 2.550694 3.598821 1.555090 5.824143 4.601543 0.000000 2.822046 3.144238 4.089980 3.633305 4.361888 5.576613 6.549007 6.312495 1.403955 7.723132 6.131950 0.000000 2.821798 4.115504 3.105715 3.748101 3.719913 4.959539 5.456487 6.178135 1.403458 6.451274 6.469482 2.482851 0.000000 4.135282 4.538151 5.220123 4.842000 5.358601 6.523185 7.310472 7.349583 2.407300 8.576535 7.047158 1.413845 2.847543 0.000000 4.135072 5.251753 4.498573 4.927181 4.854500 6.008250 6.358927 7.234575 2.406583 7.462339 7.338736 2.846406 1.414283 2.459144 0.000000 4.648934 5.419395 5.381721 5.376357 5.560276 6.705958 7.221247 7.755781 2.769962 8.455974 7.594190 2.451968 2.452525 1.415563 1.414953 0.000000 5.937762 7.137241 6.089990 4.381133 3.189233 2.153680 1.109344 2.822857 6.275913 2.184187 3.440786 7.094141 6.167815 7.754182 6.923836 7.671797 0.000000 4.925447 6.364785 4.804778 3.851907 2.472271 2.137988 1.103670 3.519125 5.118279 2.187485 4.337919 6.151006 4.747032 6.774485 5.542947 6.502933 1.787143 0.000000 4.417558 4.845630 4.915979 2.744330 2.787158 2.175846 3.431761 1.112291 5.681804 3.826684 2.185460 6.316446 6.338998 7.494419 7.512473 8.019916 3.829829 4.263777 0.000000 5.712355 6.415994 6.048529 3.922630 3.373214 2.156659 2.673710 1.104088 6.686456 2.961020 2.191361 7.378566 7.077745 8.381312 8.119218 8.710214 2.660579 3.736294 1.772993 0.000000 2.420334 2.752757 3.343189 1.048002 2.096555 2.643285 4.120972 2.647362 3.784495 4.845171 3.114104 4.363750 4.692220 5.656840 5.910980 6.313023 4.763694 4.481238 2.141856 3.672823 0.000000 6.306271 7.365467 6.026531 4.956919 3.929140 2.830270 2.215597 3.028327 7.268178 1.105612 4.385883 8.289707 7.260714 9.229775 8.326129 9.241132 2.562613 3.117893 3.467178 2.390574 4.920569 0.000000 6.762811 8.083835 6.291616 5.645243 4.357562 3.502944 2.196488 4.273560 7.378327 1.104842 5.460093 8.496349 7.031496 9.238619 7.925049 8.977585 2.509301 2.532969 4.890382 3.831470 5.906645 1.785130 0.000000 5.383453 6.645337 4.746082 4.513921 3.382774 2.826834 2.198154 3.703842 6.301242 1.103960 5.129944 7.503677 6.097154 8.421890 7.209050 8.288278 3.104366 2.529917 3.971200 3.565434 4.674553 1.788679 1.789846 0.000000 4.499878 4.838410 5.620034 2.655303 2.994508 2.800160 4.043782 2.205267 5.011323 5.193170 1.104363 5.162770 5.797378 6.085772 6.626444 6.749325 4.041932 4.570565 2.564444 3.112078 2.633423 5.138694 6.090167 5.574488 0.000000 5.828089 6.447415 6.685018 3.909076 3.607058 2.833472 3.475240 2.203996 6.196361 4.621760 1.104564 6.485063 6.675042 7.222672 7.390641 7.637833 3.006000 4.149463 3.108820 2.539296 4.006041 4.491402 5.308759 5.324918 1.785963 0.000000 5.944838 6.165796 6.876570 4.057247 4.209371 3.506491 4.524099 2.201739 6.712232 5.334211 1.104445 6.921945 7.462079 7.874512 8.347682 8.529611 4.304213 5.354451 2.501823 2.541378 3.694994 4.919357 6.192246 5.874543 1.791889 1.788168 0.000000 2.927103 2.682251 4.403549 3.621323 4.630855 5.773806 6.927480 6.261715 2.175389 8.075703 5.968860 1.094654 3.462809 2.200040 3.940539 3.456932 7.447455 6.689081 6.135482 7.360004 4.130407 8.515477 8.935519 7.871214 4.931815 6.446742 6.619630 0.000000 2.924785 4.418850 2.643156 3.817623 3.512579 4.682274 4.999686 6.019264 2.173366 5.798686 6.559708 3.461645 1.094118 3.941110 2.201677 3.457757 5.824197 4.234712 6.172971 6.819992 4.716043 6.668052 6.323866 5.332935 6.038227 6.774347 7.574375 4.345544 0.000000 4.996313 5.133844 6.193237 5.606897 6.230044 7.338541 8.181704 8.033224 3.405329 9.499406 7.556180 2.174451 3.942392 1.094875 3.450428 2.182584 8.545632 7.697617 8.169163 9.079146 6.342720 10.104133 10.176421 9.396549 6.540076 7.715303 8.299924 2.536282 5.035932 0.000000 4.996392 6.223587 5.094168 5.735884 5.448281 6.512088 6.624567 7.844492 3.404660 7.653450 8.030492 3.941275 2.174741 3.450223 1.094884 2.181540 7.170382 5.689701 8.197196 8.645362 6.739838 8.601098 7.975919 7.396953 7.410297 7.989472 9.079758 5.035399 2.538923 4.353543 0.000000 5.744352 6.476658 6.437853 6.414583 6.538351 7.627339 8.042379 8.685961 3.865408 9.308883 8.444652 3.441611 3.442222 2.176897 2.176623 1.095446 8.414536 7.272963 9.012898 9.614477 7.361438 10.125537 9.756437 9.187096 7.608051 8.394787 9.378579 4.363410 4.364691 2.509186 2.508228 0.000000 C11H16N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1948999999999 AuxInfo=1/0/N:10,11,7,8,16,14,15,12,13,6,9,5,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1,15.1/rA:32SO1O1NN2C3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s6;s6;s1;s7;s8;s9;s9;s12;s13;s14s15;s7;s7;s8;s8;s4;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6561878 0.2558297 0.2415907 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= 8778 NPrTT= 43748 LenC2= 7829 LenP2D= 24744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.10D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1084.94809994066 -1084.39687899495 0.551220945702 -1084.91938229383 -0.522503298878 -1085.19995556097 -0.280573267134 -1085.44786209644 -0.247906535474 -1085.51361870542 -0.065756608985 -1085.59457698324 -0.080958277813 -1085.60085273267 -0.006275749437 -1085.60344421237 -0.002591479693 -1085.60382728931 -0.000383076946 -1085.60386644749 -0.000039158181 -1085.60387328000 -0.000006832506 -1085.60398759364 -0.000114313645 -1085.60398637156 0.000001222081 -1085.60398776257 -0.000001391004 -1085.60398781031 -0.000000047741 -1085.60398788209 -0.000000071778 -1085.60398790008 -0.000000017998 -1085.60398790070 -0.000000000618 -1085.60398790074 -0.000000000041 -1085.60398790078 -0.000000000036 -1085.60398790 21 1.081148248431e+03 -4.971037727265e+03 1.592500000482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.79D-15 1.01D-09 XBig12= 4.23D+02 1.17D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.79D-15 1.01D-09 XBig12= 2.07D+02 3.37D+00. 96 vectors produced by pass 2 Test12= 8.79D-15 1.01D-09 XBig12= 7.36D-01 1.88D-01. 96 vectors produced by pass 3 Test12= 8.79D-15 1.01D-09 XBig12= 3.02D-04 1.56D-03. 63 vectors produced by pass 4 Test12= 8.79D-15 1.01D-09 XBig12= 4.30D-08 2.61D-05. 7 vectors produced by pass 5 Test12= 8.79D-15 1.01D-09 XBig12= 2.88D-12 1.73D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.01D-09 XBig12= 6.39D-16 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.927 0.226 164.835 11.081 -7.903 141.048 355.213 -26.768 356.784 22.388 -36.148 308.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.100S 2018-03-26T00:17:26.000+02:00 -88.29129 -18.76720 -18.76547 -14.06147 -14.03879 -9.96200 -9.95351 -9.93674 -9.93584 -9.93210 -9.93178 -9.93144 -9.91990 -9.90764 -9.89916 -9.89361 -7.88304 -5.90301 -5.90107 -5.90007 -0.97407 -0.92517 -0.87951 -0.80713 -0.77126 -0.71843 -0.70297 -0.70014 -0.68934 -0.63173 -0.59565 -0.57360 -0.57187 -0.54857 -0.52738 -0.49326 -0.45971 -0.45264 -0.43387 -0.43198 -0.41633 -0.41218 -0.40291 -0.40111 -0.39026 -0.38860 -0.36945 -0.35201 -0.34505 -0.34183 -0.33650 -0.32992 -0.32678 -0.32306 -0.31072 -0.30349 -0.26584 -0.25621 -0.25224 -0.24773 -0.24190 -0.23892 -0.22788 -0.20599 -0.10162 -0.07819 -0.06137 -0.04341 -0.02416 0.00486 0.01863 0.04897 0.07853 0.08572 0.09564 0.10130 0.10239 0.11629 0.12025 0.12631 0.13064 0.14016 0.14170 0.14758 0.14869 0.15815 0.16704 0.17314 0.17945 0.18315 0.19345 0.20120 0.20345 0.20916 0.22032 0.23953 0.24228 0.25342 0.25502 0.26088 0.27254 0.28384 0.28939 0.30144 0.31246 0.31569 0.32314 0.33189 0.33756 0.34646 0.35730 0.35927 0.37553 0.37799 0.37948 0.38549 0.39071 0.39618 0.41055 0.41584 0.43704 0.43912 0.45223 0.45686 0.45852 0.47553 0.48585 0.49819 0.50787 0.52089 0.54973 0.57184 0.57470 0.58341 0.59787 0.62823 0.63135 0.63511 0.64972 0.67160 0.68949 0.71020 0.71881 0.74675 0.75818 0.77134 0.80444 0.82661 0.84260 0.88667 0.89111 0.90058 0.92006 0.92642 0.94610 0.96611 0.97170 0.98281 1.01183 1.01936 1.02642 1.04583 1.07703 1.09329 1.09788 1.10507 1.10934 1.12726 1.14483 1.15534 1.16111 1.20600 1.23809 1.30710 1.33176 1.38038 1.42334 1.44729 1.46732 1.55299 5.07699 5.08242 5.13951 7.39594 22.25849 22.42155 22.50847 22.53177 22.56652 22.60294 22.61266 22.63420 22.64918 22.65395 22.74833 31.40205 31.50953 41.43036 41.44465 191.63607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.957800 -0.541592 -0.515777 -0.496742 0.002573 0.195779 -0.470591 -0.493674 -0.012830 -0.674101 -0.671463 -0.249936 -0.239831 -0.202074 -0.205363 -0.216650 0.205283 0.238149 0.208169 0.229298 0.294501 0.208515 0.225165 0.239769 0.248182 0.221669 0.224488 0.284261 0.288359 0.240942 0.240942 0.236778 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 S O O N N C C C C C C C C C C C 0.957800 -0.541592 -0.515777 -0.202241 0.002573 0.195779 -0.027159 -0.056208 -0.012830 -0.000652 0.022877 0.034326 0.048528 0.038869 0.035578 0.020128 0.00000 -6.83680196e-01 1.38710730e+00 1.51857680e+00 2.16927231e+02 2.26117930e-01 1.64834772e+02 1.10814252e+01 -7.90337086e+00 1.41048209e+02 -2.8124 -0.0024 -0.0009 0.0016 5.7249 10.0293 18.8689 26.9087 31.4663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2317 26.6169 31.3908 50.8787 75.0549 97.7387 109.3261 143.9620 150.5694 168.4702 197.6082 209.8167 232.7655 245.2254 248.9768 263.6055 342.1926 351.3917 375.9661 404.2801 413.0284 425.8435 468.7662 501.6976 543.1080 602.6166 655.9382 657.2205 689.7323 707.2589 761.7108 776.3868 786.3628 808.6650 847.0027 850.1486 934.6618 940.8114 948.8758 956.7778 979.1977 983.9349 1004.9524 1008.4580 1009.7300 1036.2926 1041.8234 1051.3669 1074.8655 1078.1917 1126.6459 1173.2754 1178.1247 1217.8363 1250.5338 1266.9055 1287.4050 1304.5653 1309.1985 1335.3259 1384.8636 1387.8153 1393.9834 1438.0336 1453.3212 1458.1349 1474.8614 1477.3331 1478.5189 1485.1647 1493.1402 1578.7961 1581.9491 1604.8795 2947.3466 2975.1243 2983.0111 2987.6851 3048.8139 3060.2772 3081.9870 3087.0204 3090.5888 3092.8987 3137.7142 3149.8930 3159.8186 3169.5094 3177.3816 3202.0865 4.1045 3.7802 4.1701 3.5158 3.0852 3.3947 4.0419 5.5553 3.8740 4.3438 2.0378 1.3659 2.0869 4.2765 2.5905 3.6162 5.0655 3.3077 6.1722 2.8141 3.7922 4.2601 5.4116 4.0972 2.6373 6.4773 3.6994 6.2330 2.3038 3.3270 1.4530 1.2427 1.2799 9.2229 1.7801 1.2563 1.3820 2.4783 4.3392 2.6373 5.7718 1.3968 1.3438 3.1239 3.3425 1.5221 1.8986 2.1771 1.8087 1.5509 1.9413 1.0558 1.1229 1.6332 1.1906 1.3436 1.2360 1.2962 1.3881 2.0600 8.4506 1.1954 1.2073 2.2666 2.0388 1.0822 1.0472 1.0451 1.0583 1.0606 1.0812 5.9376 7.7498 6.9828 1.0684 1.0644 1.0360 1.0348 1.0923 1.0965 1.0986 1.1007 1.1008 1.1013 1.0859 1.0889 1.0932 1.0969 1.1009 1.0735 0.0008 0.0016 0.0024 0.0054 0.0102 0.0191 0.0285 0.0678 0.0517 0.0726 0.0469 0.0354 0.0666 0.1515 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