Gaussian 09 GINC-KIMIK2033 CBGUSER 000030025 EM64L-G09RevD.01 1-May-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 236.13939999999985 0 1 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20444.inp" -scrdir="/scratch/" chk=000030025.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030025 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 13 13 14 15 15 15 16 16 17 17 17 8 11 12 18 32 18 6 12 28 16 8 9 12 10 13 19 14 20 15 21 22 14 23 24 25 26 27 17 18 29 30 31 1.3628 1.4259 1.2285 1.3396 0.9808 1.2136 1.3525 1.3825 1.0131 1.2951 1.38 1.3807 1.486 1.395 1.3949 1.0852 1.3948 1.0866 1.5139 1.0972 1.0953 1.3948 1.0861 1.0861 1.0935 1.095 1.0951 1.502 1.5005 1.0935 1.0934 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 18 6 6 12 5 8 8 9 1 1 7 7 7 13 8 8 14 1 1 1 15 15 21 2 2 5 9 9 14 10 10 13 11 11 11 25 25 26 6 6 17 16 16 16 29 29 30 3 3 4 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 32 12 28 28 16 9 12 12 7 10 10 13 19 19 14 20 20 15 21 22 21 22 22 5 7 7 14 23 23 13 24 24 25 26 27 26 27 27 17 18 18 29 30 31 30 31 31 4 16 16 117.0168 112.2745 118.3776 118.0969 123.4603 116.9022 122.129 119.8254 118.0455 121.9422 119.1208 118.937 118.9265 123.2424 117.8003 120.003 120.8772 119.1172 109.0179 111.0114 108.9745 109.152 109.8358 108.8374 124.848 119.3875 115.7579 120.0037 120.0297 119.9647 120.0008 120.0081 119.9907 110.9705 110.6254 110.5771 108.8426 108.8386 106.8721 127.7554 115.6727 116.5717 110.5275 109.7466 109.707 108.5198 108.5552 109.7598 128.2502 109.2944 122.4369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 32 32 12 28 6 6 28 28 5 5 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 19 19 8 8 20 20 1 1 1 21 21 21 22 22 22 9 9 23 23 6 6 6 18 18 18 6 6 17 17 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 16 8 8 11 11 11 18 18 6 6 12 12 12 12 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 18 7 10 15 21 22 4 16 16 16 2 7 2 7 17 18 1 10 1 10 13 19 13 19 2 5 2 5 14 20 14 20 14 23 14 23 13 24 13 24 25 26 27 25 26 27 25 26 27 10 24 10 24 29 30 31 29 30 31 3 4 3 4 120.0551 -59.9928 -150.6003 -30.3272 89.5286 -0.6681 -179.1158 179.9988 -2.8342 -0.0057 -179.0604 -177.01 3.9354 0.4098 -179.3862 179.9297 -0.0225 0.0047 -179.9475 0.0147 -177.9184 179.9409 2.0079 30.8204 -150.07 -149.1076 30.002 -179.9278 -0.527 0.0258 179.4266 -0.0101 -179.5099 178.0356 -1.4642 -0.0218 179.7472 -179.4332 0.3359 -179.325 -58.4061 59.7936 59.2634 -179.8177 -61.6179 -59.9879 60.931 179.1308 0.014 -179.7551 179.5141 -0.255 -179.3101 -59.6555 61.0167 0.4843 120.1388 -119.1889 -91.6256 89.8188 88.5548 -90.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 192 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= 9316 NPrTT= 48006 LenC2= 8070 LenP2D= 26038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.33D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.00416 0.00532 0.00658 0.00970 0.01393 0.01739 0.01854 0.01927 0.01932 0.01979 0.02106 0.02156 0.02158 0.02168 0.02179 0.02232 0.02272 0.02285 0.02470 0.03938 0.04105 0.05542 0.05647 0.05757 0.05791 0.06084 0.07124 0.07275 0.11114 0.13466 0.14080 0.15499 0.15747 0.15972 0.15994 0.15999 0.16002 0.16016 0.16041 0.16070 0.16170 0.16215 0.21341 0.21644 0.22015 0.22384 0.22591 0.23722 0.24513 0.24984 0.25026 0.25198 0.25468 0.26087 0.26620 0.29529 0.31021 0.32173 0.32532 0.33698 0.34033 0.34098 0.34232 0.34252 0.34275 0.34417 0.34469 0.34556 0.34801 0.35262 0.35306 0.35365 0.36467 0.39406 0.42984 0.43747 0.45136 0.45418 0.46777 0.47265 0.48588 0.49642 0.51323 0.53469 0.54732 0.56760 0.71193 0.89716 0.94239 RFO step: Lambda=-1.92859044D-07. 1 2 3 0.00165787 0.00000228 0.00000000 0.00000201 0.00000005 0.00000005 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 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 2.62909 2.79727 2.36109 2.62908 1.88134 2.38274 2.58710 2.70281 1.94877 2.50335 2.69987 2.67717 2.85088 2.68067 2.66960 2.07219 2.66878 2.06626 2.88298 2.09690 2.09539 2.66809 2.06790 2.07046 2.08863 2.08363 2.08454 2.86427 2.81632 2.07858 2.09489 2.09455 2.07146 1.88794 2.10924 2.12588 2.04677 2.04877 2.07703 2.11179 2.09233 2.02493 2.16612 2.09171 2.11635 2.07765 2.08815 2.09450 2.10404 2.08462 1.85767 1.90880 1.90447 1.94635 1.94526 1.90040 2.15072 2.18798 1.94421 2.07979 2.09911 2.10419 2.10688 2.08155 2.09476 1.92037 1.92766 1.93254 1.89837 1.89517 1.88889 2.19766 2.04681 2.03872 1.90917 1.94856 1.94658 1.88660 1.88635 1.88455 2.13044 1.99973 2.15301 -3.07563 0.09783 3.08883 -1.08948 0.98762 0.00463 -3.13815 -3.09374 -0.00849 0.08149 -3.03634 -3.00623 0.15912 0.00692 -3.13585 -3.09453 0.01665 0.11568 -3.05633 -0.01451 -3.10694 3.05925 -0.03318 0.88725 -2.27872 -2.18514 0.93209 3.10071 -0.03457 -0.00787 3.14004 0.00337 -3.12328 3.09551 -0.03114 -0.00347 3.13769 3.13188 -0.01015 -3.13074 -1.03474 1.05730 1.07191 -3.11527 -1.02324 -1.05605 1.03995 3.13199 0.00577 -3.13539 3.13237 -0.00879 -3.13822 -1.05089 1.05919 0.00455 2.09188 -2.08123 0.00497 -3.13783 -3.13769 0.00269 -0.00003 -0.00007 0.00000 0.00001 0.00000 0.00009 -0.00007 0.00000 0.00001 -0.00004 0.00010 -0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00016 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00000 -0.00006 0.00003 0.00001 0.00001 -0.00001 0.00007 -0.00004 0.00005 -0.00002 0.00005 0.00001 0.00005 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00004 -0.00001 0.00002 0.00001 0.00006 0.00005 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00004 -0.00002 -0.00010 0.00015 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00011 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00008 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00007 -0.00006 0.00002 0.00004 -0.00004 -0.00014 0.00013 -0.00001 0.00004 -0.00006 0.00002 0.00027 0.00020 0.00018 0.00020 0.00017 -0.00059 -0.00075 -0.00007 -0.00007 0.00004 0.00004 0.00004 0.00004 -0.00001 0.00029 0.00001 0.00008 0.00013 0.00020 0.00000 -0.00003 -0.00013 -0.00015 -0.00001 -0.00001 0.00012 0.00011 -0.00001 -0.00012 -0.00008 -0.00019 -0.00007 -0.00005 -0.00005 -0.00002 0.00001 0.00001 0.00011 0.00011 0.00026 0.00025 0.00026 0.00022 0.00021 0.00023 0.00029 0.00028 0.00029 0.00007 0.00007 0.00004 0.00004 -0.00021 -0.00034 -0.00036 -0.00051 -0.00064 -0.00066 -0.00057 -0.00073 -0.00030 -0.00046 -0.00014 -0.00024 -0.00001 0.00000 0.00000 0.00006 -0.00015 0.00002 0.00002 -0.00003 0.00025 -0.00012 0.00002 -0.00010 0.00008 -0.00001 0.00010 0.00000 -0.00004 0.00001 0.00005 -0.00013 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00009 -0.00011 0.00000 0.00007 -0.00011 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 -0.00048 -0.00003 -0.00006 0.00009 0.00012 -0.00006 -0.00007 0.00005 -0.00001 -0.00005 0.00006 0.00001 -0.00007 0.00003 -0.00001 0.00011 0.00003 -0.00003 -0.00013 -0.00003 0.00002 0.00001 -0.00001 -0.00007 0.00008 -0.00001 -0.00011 0.00011 -0.00011 -0.00015 0.00018 0.00000 0.00004 0.00004 -0.00008 0.00003 0.00005 -0.00010 -0.00010 0.00011 -0.00013 0.00031 -0.00008 -0.00012 0.00016 -0.00004 -0.00078 -0.00010 0.00024 0.00029 0.00019 -0.00077 -0.00037 -0.00001 0.00005 0.00000 0.00016 -0.00007 0.00010 -0.00004 -0.00085 0.00076 0.00012 0.00071 0.00006 -0.00018 -0.00014 -0.00014 -0.00010 0.00059 0.00042 0.00054 0.00037 -0.00071 -0.00046 -0.00001 0.00024 0.00014 -0.00014 0.00010 -0.00018 -0.00003 0.00011 -0.00028 -0.00014 0.00129 0.00113 0.00120 0.00127 0.00111 0.00118 0.00143 0.00126 0.00134 -0.00003 -0.00017 0.00025 0.00011 -0.00306 -0.00335 -0.00344 -0.00225 -0.00254 -0.00264 0.00208 0.00248 0.00135 0.00175 -0.00021 -0.00028 0.00001 0.00001 -0.00001 0.00001 -0.00012 0.00003 0.00003 -0.00004 0.00032 -0.00016 0.00007 -0.00012 0.00013 0.00000 0.00015 -0.00001 -0.00003 0.00003 0.00007 -0.00016 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00011 -0.00007 -0.00001 0.00009 -0.00010 0.00004 0.00002 0.00007 0.00001 -0.00008 -0.00046 0.00003 -0.00010 0.00007 0.00002 0.00009 -0.00012 0.00004 -0.00001 -0.00003 0.00005 0.00012 -0.00017 0.00007 0.00000 0.00012 0.00003 -0.00004 -0.00017 0.00000 0.00002 -0.00002 -0.00005 -0.00005 0.00010 0.00005 -0.00018 0.00014 -0.00010 -0.00015 0.00019 -0.00001 0.00003 0.00006 -0.00009 0.00010 -0.00001 -0.00008 -0.00005 0.00007 -0.00027 0.00044 -0.00010 -0.00008 0.00010 -0.00002 -0.00051 0.00010 0.00042 0.00049 0.00036 -0.00135 -0.00112 -0.00008 -0.00002 0.00004 0.00020 -0.00003 0.00014 -0.00005 -0.00056 0.00077 0.00020 0.00085 0.00027 -0.00019 -0.00017 -0.00026 -0.00025 0.00058 0.00041 0.00065 0.00048 -0.00073 -0.00058 -0.00010 0.00005 0.00007 -0.00019 0.00006 -0.00021 -0.00002 0.00012 -0.00016 -0.00002 0.00155 0.00137 0.00146 0.00149 0.00132 0.00141 0.00172 0.00154 0.00163 0.00003 -0.00011 0.00029 0.00015 -0.00326 -0.00369 -0.00381 -0.00276 -0.00318 -0.00330 0.00151 0.00175 0.00105 0.00129 2.62888 2.79700 2.36110 2.62909 1.88134 2.38275 2.58698 2.70284 1.94880 2.50331 2.70018 2.67701 2.85095 2.68056 2.66973 2.07219 2.66892 2.06625 2.88295 2.09694 2.09545 2.66793 2.06789 2.07047 2.08861 2.08363 2.08453 2.86438 2.81625 2.07857 2.09498 2.09445 2.07150 1.88797 2.10931 2.12588 2.04669 2.04830 2.07706 2.11169 2.09240 2.02494 2.16620 2.09159 2.11639 2.07764 2.08812 2.09455 2.10417 2.08445 1.85773 1.90880 1.90459 1.94638 1.94522 1.90024 2.15072 2.18800 1.94419 2.07974 2.09907 2.10429 2.10693 2.08136 2.09490 1.92027 1.92750 1.93273 1.89836 1.89520 1.88894 2.19757 2.04691 2.03871 1.90909 1.94851 1.94665 1.88632 1.88679 1.88446 2.13036 1.99984 2.15299 -3.07614 0.09792 3.08924 -1.08899 0.98799 0.00327 -3.13927 -3.09382 -0.00851 0.08153 -3.03614 -3.00626 0.15926 0.00687 -3.13641 -3.09375 0.01685 0.11653 -3.05606 -0.01470 -3.10711 3.05898 -0.03343 0.88782 -2.27831 -2.18448 0.93257 3.09998 -0.03515 -0.00797 3.14009 0.00344 -3.12347 3.09556 -0.03134 -0.00349 3.13781 3.13171 -0.01017 -3.12919 -1.03336 1.05876 1.07340 -3.11396 -1.02183 -1.05433 1.04149 3.13362 0.00580 -3.13550 3.13266 -0.00864 -3.14148 -1.05458 1.05538 0.00179 2.08869 -2.08453 0.00648 -3.13608 -3.13664 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000025 0.008656 0.001658 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.472503e-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 2 3 3 4 5 5 5 6 7 7 7 8 9 9 10 10 11 11 11 13 13 14 15 15 15 16 16 17 17 17 8 11 12 18 32 18 6 12 28 16 8 9 12 10 13 19 14 20 15 21 22 14 23 24 25 26 27 17 18 29 30 31 1.3913 1.4803 1.2494 1.3912 0.9956 1.2609 1.369 1.4303 1.0312 1.3247 1.4287 1.4167 1.5086 1.4186 1.4127 1.0966 1.4123 1.0934 1.5256 1.1096 1.1088 1.4119 1.0943 1.0956 1.1053 1.1026 1.1031 1.5157 1.4903 1.0999 1.1086 1.1084 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 18 6 6 12 5 8 8 9 1 1 7 7 7 13 8 8 14 1 1 1 15 15 21 2 2 5 9 9 14 10 10 13 11 11 11 25 25 26 6 6 17 16 16 16 29 29 30 3 3 4 1 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 11 32 12 28 28 16 9 12 12 7 10 10 13 19 19 14 20 20 15 21 22 21 22 22 5 7 7 14 23 23 13 24 24 25 26 27 26 27 27 17 18 18 29 30 31 30 31 31 4 16 16 118.686 108.1711 120.8505 121.8037 117.2712 117.3858 119.0051 120.9968 119.8814 116.0197 124.1093 119.846 121.2578 119.0405 119.6422 120.006 120.5529 119.4402 106.4365 109.3663 109.1182 111.5178 111.4555 108.8852 123.2275 125.362 111.3951 119.163 120.2703 120.5611 120.7153 119.2638 120.0209 110.0291 110.4466 110.7264 108.7684 108.5853 108.2253 125.9166 117.2736 116.8098 109.3875 111.6443 111.5311 108.094 108.0799 107.977 122.0654 114.5762 123.3584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 32 32 12 28 6 6 28 28 5 5 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 19 19 8 8 20 20 1 1 1 21 21 21 22 22 22 9 9 23 23 6 6 6 18 18 18 6 6 17 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 8 8 11 11 11 18 18 6 6 12 12 12 12 16 16 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 18 18 18 7 10 15 21 22 4 16 16 16 2 7 2 7 17 18 1 10 1 10 13 19 13 19 2 5 2 5 14 20 14 20 14 23 14 23 13 24 13 24 25 26 27 25 26 27 25 26 27 10 24 10 24 29 30 31 29 30 31 3 4 3 -176.2208 5.605 176.9768 -62.4227 56.5867 0.2652 -179.803 -177.2583 -0.4862 4.6693 -173.9695 -172.2445 9.1167 0.3964 -179.671 -177.3033 0.9539 6.6281 -175.1147 -0.8314 -178.0147 175.282 -1.9012 50.8354 -130.5608 -125.199 53.4047 177.6575 -1.9805 -0.4509 179.9111 0.1928 -178.9505 177.3594 -1.784 -0.1988 179.7765 179.4432 -0.5815 -179.3782 -59.2861 60.5787 61.4158 -178.492 -58.6272 -60.5073 59.5849 179.4497 0.3305 -179.6446 179.4713 -0.5038 -179.8066 -60.2114 60.687 0.2606 119.8557 -119.2458 0.2847 -179.7845 -179.7764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650686 0.000000 7.568669 5.429193 0.000000 8.019956 5.505591 2.297976 0.000000 4.123711 2.315473 4.244923 4.355138 0.000000 5.004260 2.733287 3.052197 3.124394 1.352454 0.000000 2.398256 2.347135 6.578787 6.696845 2.429974 3.677766 0.000000 1.362840 2.842457 7.564062 7.855928 3.641036 4.783765 1.379967 0.000000 3.667139 3.516547 6.997605 6.924915 2.809363 4.136815 1.380702 2.416041 0.000000 2.377771 4.213569 8.805475 9.078003 4.779342 6.019570 2.390235 1.395006 2.789709 0.000000 1.425872 3.731752 8.017025 8.817366 4.981464 5.798200 3.462071 2.378210 4.634616 2.963680 0.000000 2.843153 1.228529 5.275246 5.379666 1.382462 2.348960 1.485969 2.480357 2.458401 3.755856 3.882429 0.000000 4.152506 4.694616 8.323905 8.285424 4.180590 5.519381 2.390619 2.789776 1.394868 2.415859 4.960466 3.741313 0.000000 3.653291 4.973248 9.141787 9.266891 4.995195 6.326474 2.760163 2.416082 2.415949 1.394803 4.273036 4.246015 1.394779 0.000000 2.394103 3.900817 7.687961 8.667199 5.382810 5.880119 4.438386 3.604596 5.733579 4.423892 1.513872 4.376200 6.280933 5.727072 0.000000 6.198121 4.024626 2.318293 2.382845 2.256412 1.295080 4.685152 5.872745 4.872216 7.020168 6.910183 3.515606 6.207419 7.162675 6.991048 0.000000 6.860575 5.024255 3.186795 3.290100 2.826730 2.512984 5.021444 6.285359 4.829457 7.231044 7.517541 4.209018 6.008884 7.112574 7.808754 1.501954 0.000000 7.288581 4.934828 1.339639 1.213648 3.617207 2.369062 6.024384 7.142100 6.317152 8.365671 7.958380 4.716493 7.673383 8.597638 7.802768 1.500491 2.554123 0.000000 4.568919 3.837162 6.532293 6.261283 2.554758 3.771016 2.174135 3.413355 1.085238 3.874020 5.559020 2.704861 2.129649 3.383828 6.532390 4.287599 4.072660 5.735280 0.000000 2.628592 4.916190 9.648876 10.010679 5.741822 6.929971 3.383334 2.163937 3.876201 1.086614 2.856324 4.641146 3.394524 2.145039 4.331755 7.973841 8.239703 9.278545 4.960219 0.000000 2.087790 4.065127 7.778797 8.739472 4.796485 5.685260 3.405387 2.514351 4.405785 2.966073 1.097206 3.918464 4.678268 4.071913 2.141392 6.667463 7.096238 7.789996 5.295672 2.997506 0.000000 2.061195 4.627814 9.109690 9.859530 5.950418 6.827794 4.162108 2.879508 5.220295 3.008452 1.095341 4.791892 5.292415 4.348579 2.148704 7.952978 8.519316 9.025924 6.226031 2.502794 1.783178 0.000000 5.238611 5.628328 8.845530 8.693193 4.831606 6.135146 3.377840 3.875898 2.154473 3.399888 6.017542 4.611336 1.086145 2.153703 7.347237 6.659021 6.247483 8.135300 2.444772 4.288682 5.673398 6.317273 0.000000 4.529115 6.039152 10.179544 10.305335 6.052244 7.391489 3.846306 3.400418 3.400160 2.154188 4.991357 5.332143 2.153982 1.086148 6.491734 8.187906 8.047735 9.639118 4.274731 2.466775 4.768141 4.870230 2.480197 0.000000 3.350946 4.936744 8.262989 9.445911 6.240563 6.712365 5.340700 4.465030 6.570357 5.107417 2.161597 5.335282 7.022631 6.385651 1.093513 7.743598 8.500597 8.518070 7.383024 4.881551 2.483182 2.497213 8.062284 7.056431 0.000000 2.647548 4.019929 8.135760 8.937422 5.858811 6.273143 4.871214 3.997517 6.215540 4.824472 2.158390 4.737141 6.776890 6.184506 1.094984 7.458211 8.403581 8.180489 7.015181 4.654973 3.058502 2.498887 7.861404 6.938504 1.779942 0.000000 2.657685 3.352772 6.629748 7.693144 4.687631 5.013861 4.237991 3.734355 5.544554 4.787872 2.157857 3.850546 6.302296 5.984184 1.095082 6.079870 6.968547 6.804958 6.201558 4.926619 2.493384 3.062679 7.347761 6.857446 1.779977 1.759045 0.000000 4.633807 3.227754 4.539929 4.690017 1.013096 2.036196 2.634394 3.913839 2.548034 4.840607 5.405370 2.117072 3.821809 4.803716 5.970869 2.430173 2.401517 3.922843 2.077982 5.857869 5.046686 6.330733 4.308242 5.797539 6.756240 6.554764 5.331416 0.000000 7.921624 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3.851543 4.292687 0.000000 4.231440 4.780836 8.251344 8.689878 4.332101 5.640894 2.465703 2.842854 1.412690 2.454548 5.158786 3.838714 0.000000 3.751892 5.139934 9.079016 9.630632 5.075871 6.428682 2.835895 2.451625 2.435778 1.412255 4.314223 4.342003 1.411890 0.000000 2.407613 4.610317 8.501700 9.762624 5.917274 6.643262 4.783547 3.721917 6.096271 4.394800 1.525607 4.892630 6.533787 5.799457 0.000000 6.020632 4.138547 2.425146 2.424361 2.301638 1.324715 4.720817 5.873442 5.039916 7.041776 7.423069 3.623612 6.361283 7.243081 7.694404 0.000000 6.438050 5.098947 3.798762 2.882908 2.843604 2.531386 4.974026 6.099938 5.023946 7.070898 7.804026 4.270928 6.164733 7.093215 8.247396 1.515709 0.000000 7.222287 5.078875 1.391247 1.260893 3.661770 2.405271 6.082072 7.211871 6.444526 8.440675 8.587999 4.839572 7.792490 8.686937 8.674079 1.490330 2.560494 0.000000 4.561854 3.736454 6.324515 6.763864 2.770150 3.868539 2.172020 3.442908 1.096553 3.917701 5.885454 2.723360 2.174955 3.429515 6.955073 4.521372 4.489769 5.867097 0.000000 2.762800 5.219008 9.569152 10.356983 5.729890 7.010340 3.459382 2.187410 3.915015 1.093415 2.582611 4.739649 3.438754 2.169792 4.100522 7.958491 7.995126 9.336769 5.011013 0.000000 2.124098 5.088920 9.138303 10.017121 5.776016 6.838105 4.123662 2.780816 5.138526 2.854214 1.109634 4.852587 5.185833 4.204465 2.191031 7.771261 7.952491 9.004733 6.152341 2.325921 0.000000 2.120331 4.650432 9.210677 10.419709 5.968164 6.986373 4.055882 2.735917 5.080639 2.843618 1.108832 4.732034 5.147603 4.187489 2.189638 8.114430 8.534400 9.289095 6.074940 2.362071 1.804795 0.000000 5.325466 5.671571 8.805327 9.083649 5.027590 6.269080 3.454760 3.937104 2.179831 3.447337 6.230671 4.709907 1.094288 2.182211 7.622462 6.861478 6.530867 8.269522 2.506822 4.342247 6.213151 6.173634 0.000000 4.644908 6.211582 10.157119 10.642251 6.146119 7.502541 3.931497 3.439741 3.431698 2.169712 4.959997 5.437219 2.177559 1.095641 6.482200 8.275593 8.036469 9.731151 4.338675 2.485289 4.711382 4.710406 2.516475 0.000000 3.382122 5.683460 9.560608 10.820611 7.009876 7.744320 5.770325 4.597332 7.028038 5.035212 2.168894 5.976707 7.327123 6.444394 1.105258 8.780116 9.301279 9.746981 7.937240 4.523280 2.541582 2.534374 8.398285 6.994692 0.000000 2.648000 4.160344 8.094568 9.577115 5.828388 6.419258 4.834216 3.960770 6.187827 4.801731 2.172206 4.712005 6.761552 6.160816 1.102607 7.558029 8.295902 8.432045 6.957606 4.647480 3.104422 2.533460 7.846531 6.914605 1.794863 0.000000 2.663182 4.656397 8.029338 9.158549 5.650548 6.276499 4.904890 4.003108 6.248521 4.815778 2.176111 4.848175 6.801646 6.180808 1.103093 7.209296 7.718903 8.137744 7.039231 4.633613 2.533273 3.106202 7.888522 6.921941 1.793200 1.786995 0.000000 4.181001 3.244354 4.689613 4.896987 1.031244 2.103756 2.507695 3.661760 2.724637 4.644796 5.593910 2.112055 3.949553 4.754707 6.278493 2.539628 2.474781 4.023162 2.519720 5.601775 5.795478 6.208433 4.557057 5.767394 7.335206 6.354852 5.972778 0.000000 7.494486 6.099525 3.950400 2.372928 3.909649 3.393876 6.073490 7.190660 6.078900 8.147050 8.838486 5.338864 7.182098 8.137867 9.218140 2.148043 1.099936 2.569736 5.487576 9.061295 8.962287 9.599123 7.475734 9.053701 10.261397 9.265881 8.627767 3.572709 0.000000 6.505799 5.194926 4.459341 3.648035 2.884683 2.900593 4.712459 5.936636 4.460712 6.766086 7.902918 4.239241 5.515190 6.580814 8.529951 2.183073 1.108568 3.307393 3.788548 7.753081 8.033153 8.533074 5.735531 7.473659 9.586013 8.590314 8.115643 2.329854 1.787788 0.000000 5.965862 5.130421 4.456952 3.639543 2.894276 2.901497 4.763932 5.699925 4.940168 6.626178 7.237739 4.222806 5.983697 6.744552 7.674750 2.181520 1.108387 3.302225 4.627542 7.468962 7.268754 8.047891 6.437395 7.660479 8.685394 7.850335 7.073945 2.341920 1.787483 1.793293 0.000000 8.197594 5.736719 0.995564 2.374283 5.034418 3.665411 7.319156 8.380215 7.828222 9.703757 9.491695 5.900669 9.228267 10.072166 9.342388 3.268833 4.504085 1.946947 7.270123 10.553994 10.064361 10.138635 9.756557 11.148802 10.381138 8.906077 8.838264 5.643841 4.447372 5.195154 5.190030 0.000000 0.6768085 0.1865660 0.1580258 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= 201 201 201 201 201 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 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= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 25565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.492936912489 -873.830026594724 0.662910317765 -874.485649944304 -0.655623349580 -874.864330635617 -0.378680691314 -874.858988036521 0.005342599096 -874.900556507554 -0.041568471033 -874.909646698422 -0.009090190868 -874.910514092171 -0.000867393749 -874.910609989430 -0.000095897259 -874.910626245197 -0.000016255767 -874.910628324891 -0.000002079694 -874.910644490715 -0.000016165824 -874.910643583019 0.000000907696 -874.910644820917 -0.000001237898 -874.910644847071 -0.000000026154 -874.910644884378 -0.000000037307 -874.910644886569 -0.000000002191 -874.910644886741 -0.000000000172 -874.910644886754 -0.000000000013 -874.910644886772 -0.000000000017 -874.910644887 20 8.723693566284e+02 -4.589727402114e+03 1.570490633446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.98331277e-01 1.24449794e+00 2.42835306e+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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017819938 -0.009613957 -0.021394870 0.016000680 -0.035916342 -0.024738390 0.007122545 -0.023224887 0.026774535 0.041024011 0.005792443 -0.039856281 0.005650383 0.005953098 0.005564369 0.010482074 -0.014167866 -0.008976014 0.046728289 -0.005903247 -0.001016719 -0.027471167 0.000116369 0.001743467 -0.011949527 0.025694844 0.004817579 -0.014755307 0.005935570 0.003934169 -0.011559303 -0.016501693 0.016184946 -0.028830599 0.011210779 0.001609858 0.002010291 0.017158758 0.001940549 -0.009201625 0.003199608 0.002361960 0.004975603 -0.003112242 -0.005552457 0.014311367 -0.002804113 0.003720912 0.001557895 -0.002847490 -0.002479491 -0.049499517 0.019430638 0.009591094 0.007027796 0.000442349 -0.002222440 -0.003647517 -0.005111007 -0.000261405 -0.000027977 0.005900369 0.006432136 -0.010533129 -0.001087267 0.002502968 -0.000292864 0.006444731 0.000631323 -0.005532527 0.002992350 0.000929937 -0.003509992 -0.004031744 0.005508405 -0.001920093 -0.002966956 -0.004717338 0.005474414 0.000876242 0.001082564 -0.009696981 0.008731671 0.006977941 0.002987870 0.002745997 0.002242948 -0.002858878 0.010306262 -0.001285657 -0.004268553 0.002488504 0.009438936 0.012382398 -0.008131769 -0.001489536 0.049499517 0.013936476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -874.955542440935 -874.955637804399 -0.000095363464 -874.955636280149 0.000001524249 -874.955638557573 -0.000002277424 -874.955653426663 -0.000014869089 -874.955652977161 0.000000449501 -874.955653598172 -0.000000621011 -874.955653640070 -0.000000041898 -874.955653674211 -0.000000034141 -874.955653676855 -0.000000002644 -874.955653676999 -0.000000000145 -874.955653677007 -0.000000000008 -874.955653677026 -0.000000000019 -874.955653677 13 8.709240879721e+02 -4.527547217764e+03 1.540233830861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85932 0.94652 0.90688 1.14155 1.00976 1.27776 0.32716 0.20411 0.43886 1.13256 0.85910 0.98319 0.85374 1.32372 1.02342 1.01631 0.43094 0.24854 0.29498 1.13239 0.85933 0.95916 0.88743 1.12164 1.15050 1.16782 0.32334 0.38191 0.39991 1.13254 0.85916 0.97593 0.85907 1.12983 1.13156 1.10961 0.27976 0.40125 0.38122 1.15926 0.83101 0.83800 0.73796 0.92562 1.06958 1.07874 0.09914 0.33333 0.33384 1.15995 0.83000 0.91006 0.78766 0.84543 1.00136 1.00286 -0.10023 0.22023 0.22060 1.17428 0.81390 0.74593 0.47918 0.88728 0.91075 0.82897 -0.04630 -0.11225 0.20690 1.17445 0.81383 0.77466 0.34207 0.94356 0.77387 0.81262 -0.01001 -0.00545 0.15587 1.17440 0.81402 0.75366 0.54693 0.92756 0.90506 0.77429 0.18766 0.03109 0.23735 1.17431 0.81413 0.74752 0.52568 0.90940 0.91716 0.81254 0.14851 0.03586 0.27476 1.17443 0.81420 0.74888 0.61145 0.78148 0.85094 0.94496 0.09877 0.05976 0.16342 1.17453 0.81397 0.79091 0.25787 0.87374 0.82520 0.78453 0.10515 0.09093 0.11224 1.17438 0.81418 0.75174 0.52401 0.89394 0.93415 0.78882 -0.01072 0.15528 0.22607 1.17443 0.81411 0.75677 0.53813 0.92626 0.91241 0.75830 0.09937 0.03012 0.21016 1.17421 0.81433 0.72549 0.69261 0.92222 0.85730 0.94178 0.19129 0.12003 0.23896 1.17436 0.81423 0.76741 0.36385 0.86871 0.85491 0.85045 -0.05003 0.16511 0.16381 1.17415 0.81437 0.72153 0.71452 0.96231 0.88973 0.89348 0.28581 0.16317 0.17036 1.17464 0.81396 0.80846 0.22992 0.91450 0.76608 0.76288 0.13314 0.12563 0.12198 0.51510 0.22950 0.51574 0.23385 0.51483 0.27856 0.51417 0.27092 0.51499 0.24975 0.51534 0.25384 0.50741 0.28759 0.50706 0.24645 0.50820 0.25963 0.49114 0.18234 0.50139 0.20111 0.50454 0.26243 0.50420 0.25707 0.47422 0.14318 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.244248 -0.166494 -0.383413 -0.259937 -0.406486 0.122059 0.111360 0.224526 -0.352022 -0.359872 -0.248295 0.170922 -0.251843 -0.220074 -0.678214 0.027191 -0.789438 0.148820 0.255405 0.250410 0.206613 0.214908 0.235256 0.230816 0.205002 0.246489 0.232170 0.326526 0.297499 0.233034 0.238730 0.382602 0.00000 -1.85536805e+00 9.32670410e-01 1.24982963e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7159 2.3706 3.1767 6.1604 -96.8545 -94.5777 -108.6995 1.8927 -7.5728 -4.8665 3.1894 5.4662 -8.6556 1.8927 -7.5728 -4.8665 -164.3569 1.3007 -24.7589 -31.3244 -66.0155 -42.2156 -1.4273 -1.6724 -5.6056 10.6910 -6478.5204 -1674.3961 -448.2623 -548.3171 -444.4928 -199.1142 0.9855 32.6692 29.4940 -1194.3600 -1155.0665 -383.1541 23.0012 -4.7476 -51.2932 0 -874.9556537 4.185E-9 4.176E-5 2.3712371,4.0639664,-6.4352034,1.4071977,-5.6301654,-3.6180878 C01 [X(C12H14N2O4)] -1.855368 0.9326704 1.2498296 @ -0.000065132 -0.000005562 0.000036807 0.000005167 0.000013886 -0.000009521 0.000016949 -0.000033698 0.000012758 0.000082647 -0.000007591 0.000055912 0.000092281 -0.000005408 0.000023202 -0.000009948 -0.000047989 -0.000016220 0.000128210 0.000124004 -0.000051060 -0.000108512 -0.000091716 0.000013260 -0.000011382 -0.000054895 0.000023197 0.000032469 -0.000036746 -0.000008102 0.000077789 0.000012964 -0.000031671 -0.000033913 -0.000033977 0.000017214 -0.000071722 -0.000017633 0.000006199 0.000035656 0.000072409 -0.000014670 0.000022942 -0.000003858 0.000033068 -0.000010501 0.000027557 -0.000015094 -0.000024364 -0.000040726 0.000096876 -0.000145006 0.000042306 -0.000099602 -0.000000523 -0.000002663 0.000000199 0.000007390 -0.000002558 0.000007775 0.000002682 0.000014492 0.000001251 -0.000027784 -0.000005332 0.000007377 0.000012608 -0.000001798 0.000005295 -0.000004786 -0.000014757 0.000004851 0.000000952 0.000013389 -0.000013520 0.000004215 0.000014209 -0.000003729 -0.000011520 -0.000011670 0.000000324 -0.000002779 0.000008080 0.000005622 0.000007527 0.000000296 -0.000014840 0.000007550 0.000029130 -0.000013449 -0.000015145 0.000030005 -0.000050160 0.000005982 0.000015847 -0.000009552 236.13939999999985 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000030025 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21262.inp" -scrdir="/scratch/" chk=000030025-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 000030025 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000130 0.000044 0.031497 0.008621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.534235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4336597587 208 488 208 66 66 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 0 236.13939999999985 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971596 0.000000 7.250324 4.800597 0.000000 8.326271 6.314226 2.321205 0.000000 3.924360 2.359069 4.045898 4.721323 0.000000 4.942409 2.821404 2.677437 3.572616 1.369033 0.000000 2.391804 2.453324 6.324126 7.144058 2.428141 3.719495 0.000000 1.391255 3.125364 7.393790 8.280180 3.611909 4.853321 1.428708 0.000000 3.691047 3.552335 6.849229 7.397324 2.969617 4.251909 1.416699 2.451756 0.000000 2.482201 4.469769 8.711068 9.455877 4.794347 6.107730 2.463889 1.418551 2.821706 0.000000 1.480254 4.301464 8.572957 9.676417 5.386542 6.367710 3.755905 2.470591 4.921526 2.902444 0.000000 2.820113 1.249437 4.911467 5.991952 1.430266 2.434773 1.508622 2.556785 2.532306 3.851543 4.292687 0.000000 4.231439 4.780835 8.251344 8.689878 4.332101 5.640894 2.465703 2.842854 1.412690 2.454548 5.158785 3.838714 0.000000 3.751891 5.139933 9.079015 9.630631 5.075870 6.428681 2.835895 2.451625 2.435777 1.412254 4.314222 4.342003 1.411890 0.000000 2.407614 4.610317 8.501700 9.762625 5.917275 6.643262 4.783547 3.721917 6.096272 4.394800 1.525607 4.892631 6.533787 5.799457 0.000000 6.020631 4.138546 2.425146 2.424362 2.301638 1.324715 4.720816 5.873442 5.039916 7.041776 7.423069 3.623612 6.361282 7.243080 7.694404 0.000000 6.438049 5.098947 3.798762 2.882909 2.843604 2.531387 4.974026 6.099938 5.023947 7.070898 7.804026 4.270928 6.164733 7.093214 8.247397 1.515709 0.000000 7.222287 5.078875 1.391247 1.260893 3.661770 2.405271 6.082071 7.211872 6.444526 8.440675 8.588000 4.839571 7.792490 8.686936 8.674080 1.490331 2.560494 0.000000 4.561853 3.736454 6.324514 6.763863 2.770150 3.868538 2.172020 3.442908 1.096554 3.917701 5.885454 2.723359 2.174955 3.429515 6.955073 4.521371 4.489769 5.867096 0.000000 2.762800 5.219009 9.569153 10.356983 5.729891 7.010340 3.459382 2.187410 3.915015 1.093416 2.582611 4.739650 3.438755 2.169792 4.100522 7.958491 7.995126 9.336769 5.011013 0.000000 2.124098 5.088920 9.138302 10.017121 5.776016 6.838105 4.123662 2.780816 5.138526 2.854214 1.109633 4.852587 5.185833 4.204464 2.191031 7.771260 7.952491 9.004733 6.152341 2.325921 0.000000 2.120331 4.650432 9.210677 10.419709 5.968164 6.986373 4.055882 2.735917 5.080640 2.843618 1.108831 4.732034 5.147604 4.187489 2.189637 8.114430 8.534400 9.289096 6.074940 2.362071 1.804794 0.000000 5.325466 5.671572 8.805327 9.083649 5.027590 6.269080 3.454761 3.937105 2.179831 3.447338 6.230671 4.709907 1.094288 2.182211 7.622463 6.861478 6.530867 8.269522 2.506823 4.342248 6.213151 6.173635 0.000000 4.644908 6.211582 10.157118 10.642251 6.146119 7.502540 3.931497 3.439741 3.431697 2.169712 4.959996 5.437219 2.177559 1.095641 6.482200 8.275592 8.036469 9.731150 4.338675 2.485289 4.711382 4.710406 2.516475 0.000000 3.382121 5.683459 9.560607 10.820610 7.009875 7.744320 5.770324 4.597332 7.028037 5.035212 2.168894 5.976706 7.327122 6.444393 1.105257 8.780115 9.301278 9.746980 7.937239 4.523279 2.541581 2.534373 8.398284 6.994691 0.000000 2.648000 4.160344 8.094568 9.577115 5.828388 6.419258 4.834216 3.960770 6.187827 4.801730 2.172206 4.712004 6.761552 6.160815 1.102607 7.558028 8.295902 8.432045 6.957606 4.647480 3.104421 2.533460 7.846531 6.914604 1.794862 0.000000 2.663183 4.656397 8.029338 9.158549 5.650548 6.276499 4.904890 4.003109 6.248521 4.815778 2.176111 4.848176 6.801646 6.180808 1.103093 7.209296 7.718904 8.137744 7.039231 4.633613 2.533273 3.106201 7.888523 6.921941 1.793199 1.786995 0.000000 4.181001 3.244354 4.689613 4.896987 1.031244 2.103756 2.507695 3.661760 2.724637 4.644796 5.593911 2.112056 3.949552 4.754706 6.278494 2.539628 2.474781 4.023162 2.519719 5.601776 5.795478 6.208434 4.557057 5.767394 7.335206 6.354852 5.972778 0.000000 7.494485 6.099525 3.950401 2.372929 3.909648 3.393877 6.073490 7.190660 6.078900 8.147049 8.838486 5.338864 7.182097 8.137866 9.218140 2.148044 1.099936 2.569736 5.487576 9.061295 8.962287 9.599123 7.475734 9.053701 10.261396 9.265880 8.627767 3.572709 0.000000 6.505799 5.194926 4.459341 3.648036 2.884683 2.900593 4.712459 5.936636 4.460713 6.766086 7.902918 4.239241 5.515190 6.580813 8.529952 2.183073 1.108568 3.307393 3.788547 7.753082 8.033154 8.533074 5.735531 7.473659 9.586013 8.590314 8.115644 2.329854 1.787788 0.000000 5.965862 5.130421 4.456952 3.639544 2.894276 2.901497 4.763932 5.699925 4.940169 6.626177 7.237739 4.222806 5.983696 6.744551 7.674750 2.181520 1.108387 3.302225 4.627542 7.468962 7.268754 8.047891 6.437396 7.660479 8.685394 7.850334 7.073945 2.341920 1.787483 1.793293 0.000000 8.197593 5.736719 0.995564 2.374283 5.034417 3.665411 7.319155 8.380215 7.828222 9.703756 9.491695 5.900669 9.228266 10.072165 9.342387 3.268833 4.504085 1.946947 7.270123 10.553994 10.064360 10.138635 9.756556 11.148801 10.381137 8.906077 8.838264 5.643840 4.447372 5.195153 5.190030 0.000000 C12H14N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:15,17,11,13,14,9,10,16,7,8,12,18,6,5,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,17.1/rA:32OO1OO1NN2C3C3C3C3CC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s7;s7;s8;s1;s2s5s7;s9;s10s13;s11;s6;s16;s3s4s16;s9;s10;s11;s11;s13;s14;s15;s15;s15;s5;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6768085 0.1865660 0.1580258 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= 9316 NPrTT= 48006 LenC2= 7977 LenP2D= 25565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.99D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -874.546835715149 -873.888605500473 0.658230214676 -874.475863874907 -0.587258374434 -874.747736465838 -0.271872590930 -874.904762320467 -0.157025854629 -874.946906142328 -0.042143821862 -874.953763623891 -0.006857481563 -874.955363996446 -0.001600372555 -874.955530188389 -0.000166191943 -874.955586518258 -0.000056329869 -874.955599936860 -0.000013418602 -874.955602309924 -0.000002373065 -874.955616128144 -0.000013818219 -874.955616172549 -0.000000044405 -874.955616224851 -0.000000052302 -874.955616291837 -0.000000066986 -874.955616315575 -0.000000023739 -874.955616316930 -0.000000001355 -874.955616317014 -0.000000000084 -874.955616317002 0.000000000012 -874.955616317 20 8.709242668232e+02 -4.527547535856e+03 1.540233992957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811859. 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= 21736 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= 9.47D-15 1.01D-09 XBig12= 5.96D+02 1.74D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.47D-15 1.01D-09 XBig12= 2.15D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 9.47D-15 1.01D-09 XBig12= 5.77D-01 7.73D-02. 96 vectors produced by pass 3 Test12= 9.47D-15 1.01D-09 XBig12= 2.84D-04 1.83D-03. 71 vectors produced by pass 4 Test12= 9.47D-15 1.01D-09 XBig12= 5.47D-08 2.14D-05. 13 vectors produced by pass 5 Test12= 9.47D-15 1.01D-09 XBig12= 6.81D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.01D-09 XBig12= 1.27D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.813 -7.029 172.320 -3.775 -8.645 103.896 445.783 5.567 327.039 -29.620 -39.632 196.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1860.800S Mon May 1 23:03:02 2017 -18.80612 -18.80034 -18.76506 -18.75041 -14.07676 -14.05957 -10.03863 -10.01810 -9.98491 -9.96675 -9.96513 -9.93336 -9.92915 -9.92693 -9.92251 -9.91843 -9.91480 -9.89584 -1.01608 -0.98257 -0.97626 -0.93616 -0.93283 -0.80371 -0.78693 -0.71959 -0.70917 -0.68390 -0.67283 -0.63443 -0.59272 -0.58301 -0.55213 -0.54556 -0.53725 -0.50717 -0.49146 -0.46229 -0.44117 -0.43757 -0.42472 -0.42245 -0.41580 -0.40602 -0.40341 -0.38462 -0.37722 -0.37356 -0.36419 -0.36022 -0.35826 -0.35456 -0.34090 -0.33274 -0.33107 -0.32729 -0.31268 -0.29144 -0.28734 -0.27136 -0.25196 -0.24742 -0.22906 -0.22687 -0.21316 -0.20724 -0.10724 -0.06721 -0.04654 -0.01683 0.01663 0.04051 0.04342 0.04396 0.07796 0.08226 0.08503 0.10439 0.10668 0.11686 0.12064 0.12893 0.13731 0.14297 0.14565 0.15555 0.15936 0.16090 0.16644 0.17123 0.17954 0.18833 0.19270 0.20459 0.20816 0.22579 0.23296 0.23831 0.24226 0.24627 0.24887 0.26128 0.26851 0.28213 0.28511 0.28619 0.29948 0.30550 0.31205 0.31537 0.32369 0.33750 0.34467 0.35499 0.35844 0.36449 0.36857 0.37070 0.37429 0.38878 0.38979 0.40236 0.41028 0.42306 0.43313 0.43610 0.44156 0.44463 0.45385 0.46308 0.47691 0.50589 0.51583 0.52101 0.53230 0.56686 0.56716 0.58089 0.58381 0.59759 0.61354 0.62042 0.62877 0.64576 0.65733 0.68545 0.69382 0.72733 0.72813 0.76474 0.78718 0.79361 0.80822 0.83498 0.84625 0.85670 0.86171 0.87237 0.89305 0.91148 0.92283 0.92970 0.94764 0.97034 0.98064 0.98811 0.99720 1.04376 1.05210 1.06529 1.06627 1.07567 1.07813 1.10141 1.10499 1.11875 1.13870 1.18139 1.20374 1.24900 1.27481 1.27983 1.30761 1.34352 1.45950 1.46839 1.59651 1.69558 1.70496 1.78899 22.27291 22.32539 22.48872 22.50111 22.54841 22.56073 22.56901 22.61891 22.62320 22.64612 22.67864 22.76384 31.41545 31.51259 41.46086 41.53468 41.54337 41.55883 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 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.244310 -0.166477 -0.383414 -0.259941 -0.406436 0.122114 0.111393 0.224697 -0.352033 -0.359871 -0.248213 0.170860 -0.251859 -0.220098 -0.678197 0.027075 -0.789416 0.148853 0.255396 0.250332 0.206580 0.214866 0.235258 0.230811 0.205000 0.246476 0.232163 0.326520 0.297497 0.233040 0.238733 0.382603 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 O O O O N N C C C C C C C C C C C C -0.244310 -0.166477 -0.000812 -0.259941 -0.079916 0.122114 0.111393 0.224697 -0.096638 -0.109539 0.173232 0.170860 -0.016601 0.010713 0.005442 0.027075 -0.020146 0.148853 0.00000 1.77719865e+00 -1.06650679e+00 1.25632746e+00 2.54813398e+02 -7.02939841e+00 1.72320489e+02 -3.77537600e+00 -8.64462318e+00 1.03896467e+02 -5.3153 -3.1919 -0.0013 -0.0012 -0.0008 2.6015 21.1112 29.7415 50.3698 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 21.0702 29.7377 50.3695 57.8249 66.2936 97.8555 109.4711 116.3988 129.7620 166.0475 173.9325 208.6365 232.1891 248.7477 275.0334 289.2951 301.3191 331.9543 384.2618 410.4121 435.8103 468.9949 488.8907 518.5324 565.5297 587.8516 593.1650 601.2846 652.2860 672.9901 696.6464 720.2952 738.9341 759.5767 762.0035 773.6851 824.4454 859.3826 880.0864 909.0833 942.2207 971.9721 979.6254 1008.8544 1029.0185 1035.5805 1043.0418 1046.6465 1112.7095 1123.5643 1133.1541 1140.6457 1176.2772 1200.4158 1219.3324 1233.4327 1261.9379 1276.6866 1359.6431 1360.6769 1382.7403 1386.2795 1401.9191 1428.6144 1437.4954 1459.2996 1469.4551 1480.8510 1487.0169 1489.1863 1491.6571 1550.5887 1585.8825 1598.5829 1607.5182 1651.1721 2957.9707 2964.8726 3000.3187 3019.8673 3037.1940 3097.3006 3112.5662 3118.4932 3127.2202 3138.0685 3162.0546 3173.7497 3391.0136 3519.3411 5.7106 4.7722 4.9395 6.6054 3.9999 2.2794 5.1825 4.3269 3.6711 1.4845 2.4340 3.9170 1.3831 3.3824 8.4987 4.5803 4.0656 3.9463 4.6442 5.3393 4.4980 2.3890 4.6038 4.5099 4.7154 1.1902 6.1194 4.2432 5.5124 1.5177 5.4646 5.0667 4.4591 1.4029 3.8415 4.3060 1.1167 1.4245 3.8753 3.6375 1.4041 3.1310 1.3404 3.8956 2.6805 1.5321 2.5286 2.1960 2.2589 1.9450 1.4351 4.5203 1.0736 2.7979 2.2672 3.2503 1.1463 1.4879 2.8739 1.5301 4.1681 1.2936 1.2801 2.1932 1.2095 1.0392 1.4910 1.2704 1.0586 1.3067 1.3524 8.6971 7.0807 6.1652 8.3285 8.9287 1.0556 1.0398 1.0365 1.1075 1.0977 1.0989 1.1014 1.0950 1.0876 1.0891 1.0937 1.0990 1.0750 1.0641 0.0015 0.0025 0.0074 0.0130 0.0104 0.0129 0.0366 0.0345 0.0364 0.0241 0.0434 0.1005 0.0439 0.1233 0.3788 0.2259 0.2175 0.2562 0.4040 0.5299 0.5033 0.3096 0.6483 0.7144 0.8885 0.2423 1.2686 0.9039 1.3819 0.4050 1.5625 1.5488 1.4345 0.4769 1.3142 1.5186 0.4472 0.6199 1.7685 1.7712 0.7344 1.7428 0.7579 2.3360 1.6723 0.9681 1.6208 1.4174 1.6478 1.4467 1.0857 3.4651 0.8752 2.3755 1.9860 2.9135 1.0755 1.4289 3.1302 1.6691 4.6954 1.4647 1.4823 2.6373 1.4725 1.3039 1.8969 1.6414 1.3791 1.7074 1.7729 12.3203 10.4922 9.2826 12.6802 14.3424 5.4416 5.3853 5.4975 5.9508 5.9659 6.2110 6.2870 6.2739 6.2668 6.3188 6.4428 6.5221 7.2833 7.7650 1.6824 0.0393 1.5656 4.7885 0.9649 3.2213 0.5237 0.7792 2.1532 3.3270 1.2622 2.6977 0.5194 1.7021 0.2820 2.3481 1.0390 2.5401 4.0796 21.4301 2.5495 0.7033 4.5163 11.6148 14.4976 156.7937 6.8605 37.7564 12.2188 32.6475 27.0143 40.9705 10.2905 89.9732 2.3229 7.7187 2.4741 2.0666 91.9122 28.0480 5.2075 10.5970 1.7483 173.6789 71.5980 1.4047 161.8846 127.7468 7.7474 46.0788 6.2114 447.9549 8.4185 98.7528 91.2830 275.8856 0.3505 32.7743 101.2060 9.6042 17.9927 73.5012 38.9176 33.9327 163.8660 12.9720 80.7556 9.0361 24.9837 48.0270 83.3040 134.8923 26.6145 42.0274 279.2491 184.5666 46.0060 12.1283 21.5632 32.6109 16.9060 29.8671 26.7701 0.8775 5.7094 10.0840 22.0728 15.7040 2.4308 46.8065 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.02 -0.02 0.00 0.15 0.20 -0.03 0.01 0.02 -0.08 -0.16 -0.15 -0.02 0.04 0.07 -0.03 0.02 0.06 -0.02 0.06 0.08 0.03 0.02 0.00 -0.07 0.06 0.10 0.01 -0.02 -0.05 0.16 -0.02 -0.13 -0.01 0.09 0.13 -0.09 0.02 0.05 -0.05 -0.02 -0.02 0.23 -0.01 -0.15 -0.05 -0.05 -0.02 -0.07 -0.12 -0.09 -0.05 -0.07 -0.05 -0.10 0.09 0.15 0.04 -0.05 -0.10 0.21 -0.01 -0.14 0.09 -0.09 -0.17 -0.14 0.02 0.06 -0.06 -0.05 -0.06 0.28 -0.04 -0.24 0.18 -0.02 -0.14 0.30 0.06 -0.11 -0.04 0.00 0.04 -0.09 -0.18 -0.16 -0.02 -0.09 -0.14 -0.13 -0.16 -0.04 -0.03 -0.02 -0.01 -0.04 0.00 -0.03 0.01 -0.06 -0.03 0.08 0.27 0.24 0.00 -0.01 -0.03 0.00 -0.06 -0.05 0.02 0.00 0.01 0.01 -0.03 0.00 -0.01 0.00 0.01 0.04 -0.04 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