Gaussian 09 GINC-KIMIK2099 CBGUSER 000117686 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.19829999999985 0 1 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7797.inp" -scrdir="/scratch/" chk=000117686.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117686 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 2 3 6 7 17 28 14 26 27 8 9 10 11 12 18 13 19 15 20 16 21 14 22 14 23 17 24 17 25 1.4562 1.4572 1.7459 1.7727 1.361 0.9728 1.4103 1.0114 1.0113 1.3949 1.3949 1.3818 1.3819 1.3948 1.0864 1.3948 1.0863 1.3948 1.0855 1.3949 1.0854 1.395 1.0869 1.3949 1.0871 1.3948 1.0868 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 17 14 14 26 1 1 8 1 1 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 5 5 12 10 10 17 11 11 17 4 4 15 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 28 26 27 27 8 9 9 10 11 11 12 18 18 13 19 19 15 20 20 16 21 21 14 22 22 14 23 23 12 13 13 17 24 24 17 25 25 15 16 16 119.768 106.3664 107.7469 109.101 104.9763 108.492 108.8943 120.027 120.0399 119.9329 119.9948 120.0077 119.9974 119.0823 119.0256 121.8921 120.0056 121.2067 118.7866 119.9929 121.3506 118.6544 119.0552 121.9593 118.9839 119.0485 122.1339 118.8148 120.0019 119.3186 120.6794 120.0154 119.3052 120.6792 120.035 119.9782 119.9867 120.0111 119.287 120.7018 120.0064 119.6673 120.3261 120.0189 119.9945 119.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 6 6 28 28 26 26 27 27 1 1 9 9 1 1 8 8 1 1 11 11 1 1 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 17 17 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 15 16 12 13 12 13 12 18 12 18 13 19 13 19 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 17 24 17 24 17 25 17 25 5 13 5 13 5 12 5 12 4 16 4 16 4 15 4 15 -154.3241 25.7284 -23.8347 156.2178 90.0051 -89.9423 -24.7742 155.1992 -153.474 26.4994 89.9973 -90.0294 0.0523 179.9841 0.0932 -179.9364 179.9383 -0.0913 -179.9524 -0.3345 -0.0049 179.613 179.9419 0.4837 -0.0055 -179.4638 179.9681 -0.4829 -0.0044 179.5446 -179.9626 0.643 0.0099 -179.3845 0.006 179.9039 -179.6211 0.2768 0.0149 -179.8693 179.4877 -0.3965 -0.001 179.8903 -179.5636 0.3277 -0.0101 -179.8508 179.4046 -0.4361 179.9738 0.0033 0.0773 -179.8931 -179.9843 -0.0138 -0.1016 179.8688 179.9325 0.0007 0.0428 -179.889 -179.9269 0.0049 -0.0873 179.8445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7345 LenP2D= 23971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.45D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00712 0.01085 0.01556 0.01558 0.01723 0.01746 0.01995 0.02151 0.02156 0.02157 0.02157 0.02157 0.02157 0.02159 0.02161 0.02164 0.02186 0.02193 0.02206 0.02242 0.02256 0.02307 0.02715 0.09914 0.10519 0.12213 0.13408 0.15760 0.15979 0.15991 0.15995 0.15999 0.15999 0.16000 0.16000 0.16015 0.16178 0.16394 0.19198 0.20983 0.21999 0.22061 0.22959 0.23364 0.24036 0.24871 0.24955 0.24991 0.25001 0.25663 0.29575 0.35138 0.35162 0.35172 0.35202 0.35242 0.35301 0.35323 0.35382 0.37206 0.42318 0.42471 0.42602 0.43147 0.43904 0.45744 0.45750 0.46280 0.46473 0.46482 0.46488 0.46547 0.47530 0.48504 0.50221 0.52777 0.53423 0.92972 RFO step: Lambda=-7.54287836D-07. 1 2 0.00111811 0.00000061 0.00000053 0.00000039 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 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 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 3.10189 3.10055 3.55079 3.57376 2.64780 1.86967 2.62851 1.91975 1.91972 2.65642 2.65626 2.65098 2.65713 2.65734 2.06949 2.65747 2.06945 2.66703 2.06897 2.66122 2.06882 2.70032 2.07147 2.70041 2.07152 2.68046 2.07346 2.67730 2.06615 2.15745 1.86337 1.84933 1.86284 1.85359 1.85913 1.94237 2.11029 2.11050 2.06206 2.06918 2.07074 2.14155 2.06209 2.06891 2.15059 2.06967 2.09567 2.11743 2.06963 2.09572 2.11743 2.06406 2.09607 2.12264 2.06639 2.09787 2.11849 2.10271 2.09080 2.08962 2.10271 2.09092 2.08951 2.10168 2.10183 2.07963 2.08603 2.09346 2.10366 2.08559 2.12097 2.07657 2.13950 2.03038 2.11325 -2.70930 0.37120 -0.37109 2.70940 1.60370 -1.59899 -0.34729 2.73551 -2.66952 0.41328 1.63253 -1.56786 0.00862 -3.12179 0.00813 -3.12229 3.12133 -0.00909 3.10860 -0.00210 0.03072 -3.07997 -3.10853 0.00270 -0.03071 3.08051 3.10980 -0.00108 0.02995 -3.08093 -3.11081 -0.00034 -0.03119 3.07929 -0.00793 -3.13887 3.10236 -0.02858 0.00790 3.13857 -3.10293 0.02774 -0.00682 -3.13881 3.10357 -0.02842 0.00918 3.13973 -3.10091 0.02964 3.13918 -0.01345 -0.01306 3.11750 -3.13916 0.01346 0.01334 -3.11722 3.13939 -0.01390 -0.01186 3.11803 -3.13992 0.01268 0.01243 -3.11816 -0.00013 -0.00019 -0.00018 -0.00006 -0.00001 0.00005 -0.00015 0.00002 0.00002 0.00010 0.00011 0.00013 0.00011 -0.00010 0.00003 -0.00011 0.00004 -0.00011 0.00003 -0.00006 0.00004 0.00011 0.00001 0.00011 0.00001 0.00003 0.00000 0.00006 0.00000 0.00000 0.00004 -0.00003 -0.00004 0.00005 -0.00002 0.00004 0.00002 0.00002 -0.00004 0.00005 0.00006 -0.00012 0.00005 0.00009 -0.00014 0.00007 -0.00007 0.00001 0.00007 -0.00007 0.00000 0.00008 -0.00010 0.00002 0.00007 -0.00007 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00007 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 -0.00035 -0.00079 -0.00058 -0.00010 0.00008 -0.00025 0.00003 0.00003 0.00029 0.00032 0.00053 0.00034 -0.00008 0.00016 -0.00008 0.00016 -0.00015 0.00015 -0.00002 0.00019 0.00030 0.00009 0.00029 0.00010 0.00029 0.00012 0.00013 0.00006 0.00022 0.00015 -0.00033 -0.00025 0.00015 0.00006 0.00030 0.00002 0.00002 -0.00004 0.00026 0.00027 -0.00058 0.00035 0.00029 -0.00071 0.00037 -0.00040 0.00002 0.00035 -0.00040 0.00004 0.00039 -0.00034 -0.00005 0.00045 -0.00032 -0.00013 0.00003 -0.00011 0.00008 0.00005 -0.00011 0.00006 0.00012 0.00011 -0.00023 -0.00001 0.00003 -0.00002 -0.00005 -0.00009 0.00014 0.00041 -0.00033 -0.00009 0.00025 -0.00068 0.00045 -0.00048 0.00053 -0.00040 0.00084 -0.00031 0.00069 -0.00046 0.00088 -0.00026 -0.00004 0.00007 -0.00007 0.00014 -0.00017 0.00005 -0.00066 -0.00041 0.00028 0.00053 0.00066 0.00030 -0.00028 -0.00063 -0.00067 -0.00059 0.00049 0.00058 0.00068 0.00043 -0.00049 -0.00074 -0.00006 -0.00014 -0.00032 -0.00040 0.00006 0.00017 0.00043 0.00054 -0.00015 -0.00025 -0.00024 -0.00034 0.00014 0.00031 0.00039 0.00056 0.00005 -0.00016 0.00013 -0.00008 -0.00005 0.00016 -0.00016 0.00005 -0.00008 -0.00020 0.00002 -0.00010 0.00010 0.00020 -0.00006 0.00004 -0.00005 -0.00012 -0.00059 -0.00029 -0.00002 0.00002 -0.00016 0.00001 0.00001 0.00003 0.00002 -0.00013 -0.00002 -0.00021 -0.00004 -0.00023 -0.00002 -0.00018 -0.00004 -0.00016 -0.00005 -0.00003 -0.00004 -0.00002 -0.00005 -0.00018 -0.00011 0.00001 -0.00007 -0.00019 0.00008 0.00006 -0.00011 0.00015 0.00004 0.00006 0.00013 0.00012 -0.00024 0.00010 0.00014 -0.00023 0.00000 0.00023 -0.00020 0.00009 -0.00014 0.00006 0.00013 -0.00013 0.00002 0.00015 -0.00034 0.00019 0.00010 -0.00015 0.00005 0.00009 0.00008 -0.00017 0.00006 0.00010 -0.00016 0.00007 0.00009 -0.00015 0.00006 0.00008 -0.00014 0.00004 0.00009 -0.00013 -0.00010 0.00022 -0.00012 0.00028 0.00052 0.00002 0.00026 0.00016 0.00041 0.00030 0.00094 0.00040 0.00104 0.00043 0.00108 0.00006 -0.00023 0.00029 -0.00069 0.00064 -0.00035 0.00055 -0.00003 0.00028 -0.00030 -0.00052 0.00023 -0.00025 0.00050 0.00009 0.00026 -0.00060 -0.00043 -0.00007 -0.00012 0.00061 0.00056 -0.00045 -0.00036 0.00014 0.00023 0.00039 0.00036 -0.00037 -0.00041 0.00008 0.00038 -0.00010 0.00020 -0.00010 -0.00045 -0.00005 -0.00039 -0.00039 0.00058 -0.00047 0.00050 0.00042 -0.00055 0.00045 -0.00052 0.00010 0.00041 -0.00021 0.00010 -0.00011 -0.00040 0.00023 -0.00006 -0.00037 -0.00047 -0.00138 -0.00086 -0.00012 0.00011 -0.00041 0.00004 0.00004 0.00032 0.00034 0.00041 0.00033 -0.00030 0.00012 -0.00031 0.00014 -0.00033 0.00011 -0.00017 0.00014 0.00027 0.00005 0.00027 0.00005 0.00012 0.00002 0.00013 -0.00001 0.00003 0.00023 -0.00027 -0.00036 0.00030 0.00010 0.00037 0.00014 0.00014 -0.00027 0.00035 0.00042 -0.00081 0.00036 0.00052 -0.00091 0.00046 -0.00053 0.00008 0.00048 -0.00053 0.00007 0.00053 -0.00068 0.00014 0.00054 -0.00047 -0.00009 0.00013 -0.00003 -0.00009 0.00011 -0.00001 -0.00010 0.00019 0.00020 -0.00038 0.00005 0.00010 -0.00016 -0.00002 0.00000 0.00001 0.00031 -0.00010 -0.00020 0.00053 -0.00015 0.00047 -0.00021 0.00070 0.00001 0.00114 0.00063 0.00109 0.00058 0.00132 0.00081 0.00002 -0.00016 0.00022 -0.00055 0.00047 -0.00030 -0.00011 -0.00044 0.00056 0.00023 0.00014 0.00054 -0.00053 -0.00013 -0.00058 -0.00033 -0.00011 0.00015 0.00061 0.00031 0.00012 -0.00018 -0.00050 -0.00050 -0.00018 -0.00017 0.00045 0.00053 0.00006 0.00013 -0.00007 0.00013 -0.00034 -0.00014 0.00004 -0.00014 0.00035 0.00017 -0.00034 0.00042 -0.00035 0.00042 0.00037 -0.00039 0.00029 -0.00047 0.00002 0.00021 -0.00019 0.00000 -0.00001 -0.00019 0.00017 -0.00002 3.10153 3.10008 3.54941 3.57290 2.64768 1.86978 2.62810 1.91979 1.91976 2.65674 2.65660 2.65139 2.65745 2.65704 2.06961 2.65716 2.06959 2.66670 2.06909 2.66105 2.06896 2.70059 2.07151 2.70068 2.07156 2.68058 2.07348 2.67744 2.06614 2.15748 1.86360 1.84906 1.86248 1.85389 1.85923 1.94273 2.11043 2.11064 2.06179 2.06953 2.07116 2.14075 2.06244 2.06943 2.14968 2.07013 2.09514 2.11751 2.07010 2.09518 2.11750 2.06459 2.09538 2.12278 2.06693 2.09740 2.11841 2.10284 2.09077 2.08953 2.10282 2.09091 2.08941 2.10187 2.10202 2.07925 2.08608 2.09356 2.10350 2.08558 2.12098 2.07658 2.13981 2.03028 2.11304 -2.70876 0.37105 -0.37062 2.70919 1.60440 -1.59898 -0.34615 2.73614 -2.66843 0.41386 1.63385 -1.56704 0.00864 -3.12195 0.00835 -3.12284 3.12180 -0.00939 3.10849 -0.00254 0.03128 -3.07974 -3.10839 0.00323 -0.03124 3.08038 3.10922 -0.00141 0.02984 -3.08078 -3.11021 -0.00003 -0.03107 3.07911 -0.00843 -3.13937 3.10219 -0.02875 0.00835 3.13910 -3.10288 0.02787 -0.00689 -3.13867 3.10323 -0.02856 0.00922 3.13959 -3.10056 0.02981 3.13883 -0.01303 -0.01341 3.11792 -3.13879 0.01307 0.01363 -3.11769 3.13941 -0.01369 -0.01205 3.11803 -3.13993 0.01249 0.01260 -3.11817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000051 0.004327 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.579846e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 2 3 6 7 17 28 14 26 27 8 9 10 11 12 18 13 19 15 20 16 21 14 22 14 23 17 24 17 25 1.6415 1.6407 1.879 1.8912 1.4012 0.9894 1.3909 1.0159 1.0159 1.4057 1.4056 1.4028 1.4061 1.4062 1.0951 1.4063 1.0951 1.4113 1.0949 1.4083 1.0948 1.4289 1.0962 1.429 1.0962 1.4184 1.0972 1.4168 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 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 2 2 2 3 3 6 17 14 14 26 1 1 8 1 1 10 6 6 12 6 6 13 7 7 15 7 7 16 8 8 14 9 9 14 5 5 12 10 10 17 11 11 17 4 4 15 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 7 6 7 7 28 26 27 27 8 9 9 10 11 11 12 18 18 13 19 19 15 20 20 16 21 21 14 22 22 14 23 23 12 13 13 17 24 24 17 25 25 15 16 16 123.613 106.7633 105.9589 106.733 106.2031 106.5204 111.2895 120.9105 120.9228 118.1475 118.5554 118.6447 122.7019 118.149 118.5398 123.2195 118.5832 120.0729 121.3195 118.5808 120.0758 121.3199 118.2619 120.0959 121.6181 118.3955 120.1991 121.3807 120.4765 119.794 119.7267 120.4764 119.8006 119.7201 120.4173 120.4257 119.1539 119.5206 119.9464 120.5307 119.4956 121.5227 118.9787 122.5844 116.3322 121.0801 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 2 2 3 3 7 7 2 2 3 3 6 6 28 28 26 26 27 27 1 1 9 9 1 1 8 8 1 1 11 11 1 1 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 17 17 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 8 9 8 9 8 9 10 11 10 11 10 11 15 16 12 13 12 13 12 18 12 18 13 19 13 19 15 20 15 20 16 21 16 21 14 22 14 22 14 23 14 23 17 24 17 24 17 25 17 25 5 13 5 13 5 12 5 12 4 16 4 16 4 15 4 -155.2312 21.2682 -21.262 155.2374 91.8854 -91.6151 -19.8984 156.733 -152.9522 23.6792 93.5371 -89.8315 0.4936 -178.8656 0.4656 -178.8943 178.839 -0.521 178.1094 -0.1201 1.7604 -176.4691 -178.1055 0.1546 -1.7596 176.5005 178.1783 -0.0618 1.7158 -176.5243 -178.2365 -0.0193 -1.7871 176.4301 -0.4542 -179.8438 177.7524 -1.6373 0.4526 179.8269 -177.7849 1.5894 -0.3905 -179.8403 177.8214 -1.6284 0.5259 179.8935 -177.6692 1.6983 179.8616 -0.7704 -0.7484 178.6196 -179.8608 0.7712 0.7644 -178.6035 179.874 -0.7966 -0.6795 178.65 -179.904 0.7265 0.7123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.19829999999985 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456237 0.000000 1.457175 2.520134 0.000000 5.897145 6.491267 6.429236 0.000000 5.946050 6.508462 6.569163 9.609403 0.000000 1.745924 2.569379 2.614699 6.660170 4.200127 0.000000 1.772679 2.614714 2.569202 4.124466 6.720989 2.855506 0.000000 2.725619 3.820646 2.973087 7.165501 3.705304 1.394899 3.649545 0.000000 2.725790 2.918057 3.863630 7.165285 3.704914 1.394894 3.649104 2.416001 0.000000 2.726358 2.946558 3.799894 3.658567 7.210411 3.631560 1.381810 4.644179 3.965919 0.000000 2.725625 3.842026 2.889287 3.658570 7.210398 3.631139 1.381864 3.965919 4.643518 2.415901 0.000000 4.023738 4.950284 4.351012 8.081698 2.429857 2.415977 4.862679 1.394753 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4.894821 5.865157 5.865367 4.321305 0.000000 2.887219 2.595298 4.165169 4.526638 7.129245 3.671965 2.162329 4.890339 3.672521 1.085515 3.406294 5.860989 4.891051 5.861433 2.142677 3.874976 3.392676 5.319543 3.107205 0.000000 2.889044 4.197608 2.547315 4.524730 7.129228 3.672926 2.164046 3.673139 4.890890 3.407275 1.085369 4.891082 5.860876 5.861248 3.874804 2.140876 3.391537 3.107528 5.321545 4.316403 0.000000 4.873037 5.906519 4.960739 8.651028 2.670811 3.396339 5.638700 2.147420 3.876660 6.568977 5.721167 1.086930 3.405477 2.162083 7.468390 6.734977 7.542136 2.450129 4.962708 6.828687 5.293315 0.000000 4.873196 4.902415 5.956081 8.650209 2.669631 3.396275 5.637953 3.876529 2.147410 5.720680 6.568012 3.405606 1.087053 2.162094 6.734197 7.467525 7.541231 4.962741 2.447759 5.293267 6.828413 4.311502 0.000000 4.873344 4.932095 5.881635 2.641847 8.691791 5.624483 3.375561 6.569185 5.721370 2.146988 3.876361 7.468108 6.734295 7.541427 1.086788 3.405408 2.162056 6.832676 5.296168 2.452428 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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 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74088 1.22760 0.97473 1.00626 1.13855 0.46258 1.80018 1.79996 1.80039 0.20812 0.20841 0.20688 0.75839 0.74582 0.76087 0.49412 0.44856 0.19175 1.13251 0.85911 0.95217 1.02573 1.25695 1.14727 1.01326 0.45424 0.41734 0.31607 1.13251 0.85911 0.95248 1.02568 1.25545 1.14768 1.01317 0.45387 0.41760 0.31606 1.13224 0.85948 0.94840 0.88195 1.13706 1.21914 1.12706 0.35475 0.43291 0.30814 1.15903 0.83141 0.81077 0.75996 1.03859 1.12967 0.98414 0.32306 0.44594 0.21517 1.17418 0.81392 0.73729 0.53662 0.85645 0.88313 0.94559 0.04829 0.11282 0.04065 1.17422 0.81387 0.74010 0.53549 0.85272 0.87124 0.95070 0.05125 0.11317 0.01970 1.17437 0.81401 0.75538 0.52615 0.86817 0.80491 0.94965 0.06612 0.12083 0.14633 1.17437 0.81401 0.75578 0.52279 0.86750 0.80502 0.94958 0.06342 0.11427 0.14674 1.17435 0.81401 0.75511 0.51834 0.86799 0.80830 0.95590 0.06703 0.11590 0.14380 1.17436 0.81402 0.75594 0.51908 0.86785 0.80721 0.95563 0.06305 0.11160 0.13413 1.17427 0.81412 0.74608 0.52344 0.88769 0.84966 0.92200 0.16960 0.21622 0.09614 1.17427 0.81412 0.74599 0.52403 0.88760 0.84993 0.92181 0.16990 0.21702 0.09595 1.17444 0.81405 0.77476 0.28947 0.81148 0.79181 0.96576 0.01034 0.09007 -0.26065 1.17428 0.81411 0.74601 0.52541 0.89048 0.85245 0.91739 0.16617 0.22178 0.09561 1.17430 0.81411 0.74991 0.52441 0.88145 0.83760 0.93139 0.11527 0.18040 0.13124 1.17441 0.81401 0.78290 0.26275 0.78766 0.79346 0.97989 0.05940 0.11834 -0.10194 0.51404 0.21699 0.51395 0.21693 0.51331 0.21181 0.51278 0.20782 0.51793 0.24758 0.51795 0.24796 0.51767 0.25176 0.51380 0.22342 0.49676 0.19379 0.49682 0.19394 0.49255 0.14879 2.4216 7.6456 -1.5787 8.1738 -75.3598 -121.7495 -95.2665 8.6325 9.1067 -3.8184 22.0988 -24.2909 2.1921 8.6325 9.1067 -3.8184 92.9176 77.4804 1.3749 17.5831 97.9945 -46.4284 -1.3789 38.7250 -7.5726 19.3434 -4038.9670 -1239.2355 -650.6288 296.9510 241.1433 17.5244 -15.2054 -3.2117 0.7538 -837.5053 -726.2729 -339.0480 -102.1493 41.7692 0.4101 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 0 238.19829999999985 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641451 0.000000 1.640742 2.892783 0.000000 6.064721 6.708608 6.683260 0.000000 6.072827 6.721205 6.718595 9.873088 0.000000 1.878999 2.829156 2.828058 6.871918 4.194438 0.000000 1.891154 2.824505 2.828458 4.174299 6.888510 3.021261 0.000000 2.834052 4.082368 3.085114 7.381611 3.730522 1.405718 3.807785 0.000000 2.835256 3.088139 4.082001 7.401967 3.730693 1.405630 3.806160 2.467163 0.000000 2.836828 3.061902 4.068010 3.745646 7.433817 3.818547 1.402838 4.837411 4.158159 0.000000 2.845075 4.084601 3.093319 3.690498 7.375957 3.788245 1.406090 4.120412 4.801413 2.471098 0.000000 4.145239 5.205478 4.466286 8.323508 2.447291 2.417626 5.030896 1.406202 2.838631 5.915663 5.326268 0.000000 4.146098 4.469465 5.204320 8.341592 2.447436 2.417582 5.029712 2.838573 1.406274 5.375135 5.868446 2.464432 0.000000 4.681910 5.379739 5.377397 8.773364 1.390947 2.803505 5.555309 2.461210 2.461313 6.155979 6.103081 1.428947 1.428995 0.000000 4.153358 4.449702 5.195701 2.473027 8.375066 5.043259 2.415525 5.912226 5.369077 1.411332 2.842447 6.920464 6.463188 7.173182 0.000000 4.157578 5.204672 4.473235 2.394069 8.321328 5.018318 2.417353 5.339865 5.878803 2.845332 1.408256 6.422048 6.876248 7.125467 2.468616 0.000000 4.665118 5.343505 5.350150 1.401155 8.769055 5.530779 2.774509 6.111561 6.107408 2.444717 2.440306 7.129248 7.125740 7.595121 1.418440 1.416769 0.000000 2.937945 4.404201 2.615892 7.293074 4.628809 2.172137 3.819697 1.095127 3.449670 5.053343 3.818781 2.185793 3.932783 3.462006 6.055394 5.069939 6.050139 0.000000 2.940070 2.620091 4.405108 7.328904 4.628999 2.172071 3.816680 3.449696 1.095106 3.846076 5.026195 3.932835 2.185844 3.462096 5.088450 6.027479 6.042444 4.337382 0.000000 2.933810 2.579315 4.381201 4.657988 7.372131 3.837768 2.169565 5.064336 3.867592 1.094854 3.451903 6.073425 5.119528 6.109702 2.193336 3.939208 3.449308 5.441745 3.289250 0.000000 2.948353 4.413920 2.635469 4.579656 7.270991 3.785930 2.173529 3.792904 5.008521 3.452024 1.094774 5.027230 5.996733 6.017369 3.936242 2.187997 3.443506 3.224555 5.404253 4.337114 0.000000 5.004236 6.179255 5.052771 8.910977 2.688189 3.414597 5.820670 2.170446 3.934711 6.800020 5.902450 1.096174 3.458387 2.190182 7.727234 6.948864 7.780200 2.520325 5.028709 7.052673 5.454074 0.000000 5.005595 5.056654 6.178549 8.941141 2.688300 3.414616 5.819039 3.934675 2.170602 5.952455 6.752279 3.458356 1.096199 2.190175 6.990868 7.680478 7.774747 5.028674 2.520504 5.552374 6.977238 4.365594 0.000000 5.014150 5.035353 6.168671 2.740579 8.987761 5.842412 3.414944 6.806469 5.958922 2.177570 3.939575 7.740246 7.007482 7.839309 1.097228 3.462295 2.190237 7.042777 5.529586 2.533247 5.033180 8.590939 7.393556 0.000000 5.033073 6.192500 5.088381 2.585422 8.911656 5.817748 3.423335 5.928326 6.765896 3.938218 2.188303 6.955578 7.681228 7.774978 3.448112 1.093359 2.168787 5.517278 7.009184 5.032083 2.550128 7.339668 8.525798 4.350194 0.000000 6.651729 7.451481 7.102362 10.342041 1.015888 4.796166 7.448453 4.058675 4.557936 8.108566 7.778821 2.660845 3.372925 2.102028 9.009025 8.711214 9.272704 4.790003 5.523275 8.143084 7.559072 2.467882 3.701443 9.680350 9.199844 0.000000 6.652361 7.105710 7.449415 10.353030 1.015874 4.796383 7.448341 4.557914 4.059120 7.838407 8.050500 3.372862 2.661238 2.102141 8.766117 8.953628 9.271431 5.523202 4.790502 7.665883 8.043953 3.701325 2.468280 9.277821 9.600012 1.742906 0.000000 6.524519 6.963147 7.304882 0.989387 10.266186 7.323855 4.655827 7.961224 7.696407 3.938574 4.421655 8.869762 8.633175 9.186650 2.539040 3.241800 1.987155 7.974733 7.503422 4.686985 5.389978 9.524585 9.131652 2.383445 3.559752 10.799984 10.664242 0.000000 0.7155305 0.2255603 0.2071095 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 7260 LenP2D= 23494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.32D-04 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= 190 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1140.56266697448 -1140.55885410500 0.003812869478 -1140.95739529472 -0.398541189716 -1140.96879862710 -0.011403332387 -1141.10191803638 -0.133119409274 -1141.11169193692 -0.009773900540 -1141.11311393999 -0.001422003075 -1141.11321374412 -0.000099804128 -1141.11322524451 -0.000011500384 -1141.11322575495 -0.000000510446 -1141.11295841391 0.000267341040 -1141.11295884529 -0.000000431376 -1141.11295868347 0.000000161823 -1141.11295893660 -0.000000253132 -1141.11295893895 -0.000000002353 -1141.11295893975 -0.000000000795 -1141.11295893983 -0.000000000080 -1141.11295893983 -0.000000000005 -1141.11295893985 -0.000000000021 -1141.11295894 19 1.138566963562e+03 -5.282408617992e+03 1.701805640748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 2818572288 MDV= 2616415833 LenX= 2616415833 LenY= 2616375392 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. 9.52712891e-01 3.00799491e+00 -6.21122247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004011598 0.106458294 0.001099556 0.000341252 -0.088882985 -0.159073560 -0.002495419 -0.088099543 0.157632490 -0.018598729 0.013709229 0.016425232 -0.015022762 -0.010412093 0.000116848 0.028861078 0.028996301 0.003103754 -0.008358269 0.016844734 -0.004038780 0.001196743 0.002461283 0.010631965 0.001315170 0.002429098 -0.011220695 -0.005006048 0.005158303 -0.016403064 -0.006873839 0.006483497 0.015130259 -0.007185032 -0.005513731 0.016316869 -0.007575560 -0.005580241 -0.016142821 0.036408178 0.025555530 0.000159349 0.005289100 -0.004304812 -0.012147295 -0.002937586 0.001869140 0.016047564 0.008561666 -0.006792493 -0.001836348 -0.003902030 -0.004756208 0.003898914 -0.003877843 -0.005074174 -0.003589720 0.004315583 -0.005188246 -0.003631683 0.003851100 -0.005203429 0.003418021 0.003181826 0.002050590 0.004669582 0.003119962 0.002034557 -0.004600841 -0.003824498 0.002534363 -0.006443046 -0.003997661 0.002706403 0.002900733 0.003111579 0.002088198 0.001948976 0.003109837 0.002070449 -0.001959700 -0.008996197 0.006357985 -0.012412559 0.159073560 0.031850342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.18594180570 -1141.18603467282 -0.000092867115 -1141.18598536049 0.000049312323 -1141.18604442003 -0.000059059535 -1141.18604680209 -0.000002382065 -1141.18593984859 0.000106953502 -1141.18594023128 -0.000000382686 -1141.18593995468 0.000000276592 -1141.18594027649 -0.000000321807 -1141.18594030051 -0.000000024023 -1141.18594030265 -0.000000002138 -1141.18594030302 -0.000000000367 -1141.18594030305 -0.000000000031 -1141.18594030302 0.000000000030 -1141.18594030 14 1.136535355443e+03 -5.188272759695e+03 1.656333198073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 2818572288 MDV= 2616415833 LenX= 2616415833 LenY= 2616375392 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 O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.278521 -18.810419 -18.744304 -18.744188 -14.027791 -9.990147 -9.973144 -9.946944 -9.940018 -9.934054 -9.932224 -9.930990 -9.927407 -9.927230 -9.924152 -9.919935 -9.919781 -7.870343 -5.890197 -5.888252 -5.887494 -0.989392 -0.948590 -0.861359 -0.857978 -0.801083 -0.786051 -0.711675 -0.703172 -0.695911 -0.688812 -0.630131 -0.587115 -0.578087 -0.569409 -0.543273 -0.512391 -0.497630 -0.492406 -0.477840 -0.445008 -0.433440 -0.416774 -0.412163 -0.409313 -0.400876 -0.393621 -0.379796 -0.376287 -0.372030 -0.362296 -0.358249 -0.343431 -0.322537 -0.316263 -0.314302 -0.294852 -0.249989 -0.243717 -0.234633 -0.224118 -0.222055 -0.221537 -0.215895 -0.193441 -0.068445 -0.061658 -0.051078 -0.048775 -0.043487 0.008865 0.017122 0.021691 0.024692 0.045338 0.083558 0.086348 0.089457 0.095125 0.104244 0.130650 0.135420 0.137794 0.143734 0.150590 0.155719 0.172413 0.176266 0.198864 0.206494 0.210296 0.220547 0.251328 0.252833 0.268612 0.272738 0.278896 0.293135 0.299327 0.307192 0.318392 0.324592 0.328055 0.331722 0.335503 0.339264 0.352287 0.360112 0.365751 0.377730 0.380230 0.383203 0.389010 0.390966 0.397895 0.400505 0.411271 0.417325 0.425143 0.429373 0.446378 0.451237 0.458062 0.466450 0.476814 0.487125 0.491362 0.503239 0.508920 0.571190 0.585410 0.598153 0.601515 0.612363 0.615289 0.621264 0.640464 0.650185 0.664276 0.675969 0.691250 0.705810 0.718163 0.734595 0.738825 0.779465 0.787125 0.798436 0.800752 0.817984 0.850579 0.876513 0.881759 0.891688 0.900724 0.908612 0.930481 0.955429 0.961915 0.990359 0.999371 1.026148 1.028682 1.034548 1.054648 1.077898 1.110633 1.160881 1.181754 1.197431 1.202902 1.315130 1.338076 1.375396 1.427036 1.449781 1.460553 1.537691 1.701798 5.079010 5.131301 5.192057 7.472784 22.235524 22.276540 22.497332 22.530809 22.552524 22.559454 22.605397 22.629102 22.676484 22.690377 22.747247 22.768272 31.473543 41.455799 41.463978 41.501204 191.731592 121.098062 29.116795 29.119268 29.119278 22.046901 15.957639 15.958137 15.953420 15.953393 15.954938 15.955009 15.954980 15.954816 15.955163 15.954797 15.955061 15.955305 18.406423 17.468500 17.474701 17.476050 2.582959 2.565856 1.849912 2.827849 1.585154 1.612053 2.007637 1.626606 1.615368 1.783621 2.330172 1.563358 1.419605 1.659349 1.880372 1.411326 1.215722 1.388350 1.704214 1.641798 1.997019 1.352550 1.507943 1.314484 1.199502 1.222296 1.675909 1.613781 2.106411 1.677395 1.210279 1.802402 1.390406 1.850184 1.538289 1.298239 1.151462 1.163378 2.170955 1.867795 2.236776 2.321877 1.962303 1.576124 2.239166 1.359109 1.427629 2.719773 1.829931 2.396102 2.109543 2.789211 2.086806 1.391268 1.743220 1.609090 1.190692 1.641365 1.680082 1.410395 1.589492 1.495131 1.314260 1.431028 1.582106 1.784077 1.493947 0.953335 1.298233 1.008637 1.203110 1.338616 1.465409 1.239127 1.259429 1.350776 1.295287 1.420980 1.522322 1.702339 1.564265 1.523448 1.729622 1.526352 1.903387 1.797015 1.603875 1.722389 1.611164 2.428602 1.672316 2.173484 1.711160 2.072926 1.588630 2.308859 2.054093 2.286244 2.137886 2.110160 2.036398 1.767432 1.707118 1.749597 1.853948 2.171386 1.986502 2.299755 1.892319 2.430546 3.305760 2.926083 2.427024 3.173272 2.624615 1.993341 2.011981 2.294081 2.597397 2.630387 2.611639 2.593557 2.397682 2.506764 2.550036 2.775025 2.832046 2.568119 2.741418 2.979221 2.706967 2.799466 3.030897 2.765631 2.820421 2.880227 2.767799 2.935807 3.030144 3.086060 3.141801 3.133282 3.123965 2.899514 3.030378 2.617175 2.521086 2.523166 2.724702 2.778398 2.900828 2.736165 3.337639 3.185503 4.592875 3.155330 4.702955 5.070680 13.873985 13.814290 13.876359 29.810895 57.410496 57.407024 57.407456 57.406620 57.407248 57.407027 57.394702 57.394316 57.395982 57.397389 57.383513 57.383383 80.070999 105.855530 105.853042 105.845777 495.488516 1.136535355443D+03 PT1468.400S 2017-08-28T19:12:12.000+02:00 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 1.025940 -0.574630 -0.573604 -0.401132 -0.697754 -0.148953 -0.122450 -0.225924 -0.213481 -0.220743 -0.202861 -0.399222 -0.400624 0.538474 -0.403698 -0.340086 0.329116 0.268963 0.269117 0.274879 0.279405 0.234485 0.234093 0.230565 0.262778 0.309449 0.309241 0.358655 0.00000 -9.99015 -9.97314 -9.94694 -9.94002 -9.93405 -9.93222 -9.93099 -9.92741 -9.92723 -9.92415 -9.91994 -9.91978 -7.87034 -5.89020 -5.88825 -5.88749 -0.98939 -0.94859 -0.86136 -0.85798 -0.80108 -0.78605 -0.71167 -0.70317 -0.69591 -0.68881 -0.63013 -0.58711 -0.57809 -0.56941 -0.54327 -0.51239 -0.49763 -0.49241 -0.47784 -0.44501 -0.43344 -0.41677 -0.41216 -0.40931 -0.40088 -0.39362 -0.37980 -0.37629 -0.37203 -0.36230 -0.35825 -0.34343 -0.32254 -0.31626 -0.31430 -0.29485 -0.24999 -0.24372 -0.23463 -0.22412 -0.22205 -0.22154 -0.21589 -0.19344 -0.06844 -0.06166 -0.05108 -0.04878 -0.04349 0.00886 0.01712 0.02169 0.02469 0.04534 0.08356 0.08635 0.08946 0.09513 0.10424 0.13065 0.13542 0.13779 0.14373 0.15059 0.15572 0.17241 0.17627 0.19886 0.20649 0.21030 0.22055 0.25133 0.25283 0.26861 0.27274 0.27890 0.29314 0.29933 0.30719 0.31839 0.32459 0.32806 0.33172 0.33550 0.33926 0.35229 0.36011 0.36575 0.37773 0.38023 0.38320 0.38901 0.39097 0.39790 0.40050 0.41127 0.41733 0.42514 0.42937 0.44638 0.45124 0.45806 0.46645 0.47681 0.48712 0.49136 0.50324 0.50892 0.57119 0.58541 0.59815 0.60151 0.61236 0.61529 0.62126 0.64046 0.65018 0.66428 0.67597 0.69125 0.70581 0.71816 0.73460 0.73882 0.77947 0.78713 0.79844 0.80075 0.81798 0.85058 0.87651 0.88176 0.89169 0.90072 0.90861 0.93048 0.95543 0.96192 0.99036 0.99937 1.02615 1.02868 1.03455 1.05465 1.07790 1.11063 1.16088 1.18175 1.19743 1.20290 1.31513 1.33808 1.37540 1.42704 1.44978 1.46055 1.53769 1.70180 5.07901 5.13130 5.19206 7.47278 22.23552 22.27654 22.49733 22.53081 22.55252 22.55945 22.60540 22.62910 22.67648 22.69038 22.74725 22.76827 31.47354 41.45580 41.46398 41.50120 191.73159 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|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.27852 -18.81042 -18.74430 -18.74419 -14.02779 -9.99015 -9.97314 -9.94694 -9.94002 -9.93405 -9.93222 -9.93099 -9.92741 -9.92723 -9.92415 -9.91994 -9.91978 -7.87034 -5.89020 -5.88825 -5.88749 -0.98939 -0.94859 -0.86136 -0.85798 -0.80108 -0.78605 -0.71167 -0.70317 -0.69591 -0.68881 -0.63013 -0.58711 -0.57809 -0.56941 -0.54327 -0.51239 -0.49763 -0.49241 -0.47784 -0.44501 -0.43344 -0.41677 -0.41216 -0.40931 -0.40088 -0.39362 -0.37980 -0.37629 -0.37203 -0.36230 -0.35825 -0.34343 -0.32254 -0.31626 -0.31430 -0.29485 -0.24999 -0.24372 -0.23463 -0.22412 -0.22205 -0.22154 -0.21589 -0.19344 -0.06844 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74101 1.22741 0.97761 1.00514 1.12118 0.65733 1.79799 1.79732 1.79650 0.20937 0.20930 0.20771 0.71067 0.70081 0.70863 0.50267 0.49446 0.26754 1.13285 0.85893 0.97719 1.01421 1.25747 1.13975 0.86635 0.50734 0.46394 0.32804 1.13286 0.85893 0.97744 1.01468 1.25819 1.13593 0.86866 0.50632 0.46057 0.32920 1.13231 0.85944 0.94931 0.89852 1.11084 1.21554 1.12833 0.35178 0.44567 0.33343 1.15902 0.83142 0.81110 0.75818 1.03811 1.13369 0.98492 0.30873 0.44077 0.22466 1.17439 0.81396 0.73964 0.57035 0.81023 0.83896 0.93826 0.07930 0.14123 -0.00401 1.17443 0.81393 0.74253 0.57542 0.80920 0.82782 0.93910 0.08031 0.13943 -0.01308 1.17440 0.81406 0.75594 0.53672 0.86152 0.80598 0.94263 0.05975 0.12908 0.13622 1.17440 0.81406 0.75589 0.53560 0.86117 0.80564 0.94332 0.05867 0.12765 0.13866 1.17440 0.81407 0.75620 0.53578 0.85723 0.80636 0.94645 0.05730 0.12794 0.13282 1.17440 0.81407 0.75616 0.53594 0.86033 0.80488 0.94460 0.06432 0.12547 0.12728 1.17432 0.81417 0.74559 0.53766 0.87859 0.84500 0.90885 0.17237 0.22059 0.09609 1.17432 0.81417 0.74556 0.53727 0.87889 0.84529 0.90822 0.17315 0.22158 0.09449 1.17447 0.81413 0.77282 0.30826 0.80967 0.78820 0.95084 0.01490 0.09612 -0.24189 1.17433 0.81417 0.74585 0.53485 0.87866 0.84272 0.91143 0.15753 0.21164 0.09437 1.17435 0.81414 0.75160 0.53820 0.87295 0.82974 0.92366 0.11625 0.18266 0.12220 1.17450 0.81406 0.78021 0.31283 0.77050 0.78319 0.96419 0.05800 0.12601 -0.08386 0.50775 0.21844 0.50788 0.21898 0.50654 0.21276 0.50728 0.21427 0.51375 0.25777 0.51380 0.25818 0.51186 0.25731 0.50959 0.22796 0.49430 0.19277 0.49435 0.19301 0.48332 0.15757 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.867359 -0.546075 -0.542772 -0.425154 -0.690598 -0.102310 -0.089089 -0.216312 -0.215058 -0.208561 -0.207456 -0.393221 -0.392946 0.512495 -0.365536 -0.325733 0.300383 0.273808 0.273146 0.280703 0.278457 0.228478 0.228023 0.230831 0.262452 0.312933 0.312638 0.359116 0.00000 9.84729333e-01 3.07517153e+00 -6.04398036e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5029 7.8163 -1.5362 8.3498 -69.8418 -122.9949 -96.6736 9.1765 9.5615 -3.6417 26.6616 -26.4915 -0.1702 9.1765 9.5615 -3.6417 99.3265 82.5833 2.9698 17.7976 113.0659 -50.1069 -1.1532 40.2301 -6.9644 20.3411 -4092.6533 -1311.2308 -706.2722 310.3010 271.4551 21.6356 -22.4672 -9.2686 -4.7333 -877.8361 -778.3811 -364.9431 -111.0890 39.6325 2.9359 0 -1141.1859403 4.205E-9 1.233E-4 19.8222769,-19.6957473,-0.1265296,6.8225267,7.1087352,-2.707488 C01 [X(C12H11N1O3S1)] 0.9847293 3.0751715 -0.604398 @ 0.000080341 -0.000021647 0.000049809 -0.000022604 0.000056900 0.000114026 0.000035670 0.000089879 -0.000167883 0.000043165 -0.000025211 0.000054263 -0.000190767 -0.000119396 -0.000001535 -0.000439950 -0.000231069 0.000029181 0.000360621 -0.000225181 -0.000002449 0.000271231 0.000140904 0.000017030 0.000283171 0.000149706 -0.000002546 -0.000291172 0.000199317 -0.000025199 -0.000226373 0.000172688 -0.000021657 -0.000198584 -0.000105905 0.000063052 -0.000200771 -0.000112759 -0.000074862 0.000327581 0.000152903 0.000001555 0.000148272 -0.000095124 -0.000040802 0.000083823 -0.000045766 0.000094556 -0.000088217 0.000033087 -0.000060113 -0.000039487 -0.000028044 0.000006737 -0.000043701 -0.000029298 -0.000012511 0.000048164 -0.000040872 0.000003358 0.000033826 -0.000026588 0.000017225 0.000008055 0.000016343 0.000006403 0.000009109 0.000014823 -0.000006352 -0.000013692 0.000007095 0.000008049 -0.000005919 0.000003533 -0.000007839 0.000029903 0.000024410 -0.000005230 0.000030158 0.000021973 0.000002706 -0.000031850 0.000023299 -0.000038971 238.19829999999985 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000117686 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.19829999999985 0 1 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21195.inp" -scrdir="/scratch/" chk=000117686-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117686 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000445 0.000123 0.028725 0.010082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.2182563646 200 464 200 65 65 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 28 28 28 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 0 238.19829999999985 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.641450 0.000000 1.640742 2.892783 0.000000 6.064722 6.708608 6.683260 0.000000 6.072827 6.721205 6.718595 9.873088 0.000000 1.878999 2.829156 2.828058 6.871919 4.194437 0.000000 1.891154 2.824505 2.828458 4.174300 6.888510 3.021261 0.000000 2.834051 4.082368 3.085114 7.381612 3.730522 1.405719 3.807785 0.000000 2.835256 3.088139 4.082001 7.401967 3.730693 1.405631 3.806160 2.467164 0.000000 2.836828 3.061902 4.068009 3.745645 7.433816 3.818547 1.402838 4.837412 4.158159 0.000000 2.845076 4.084600 3.093319 3.690498 7.375957 3.788245 1.406090 4.120413 4.801413 2.471097 0.000000 4.145238 5.205478 4.466286 8.323509 2.447291 2.417626 5.030896 1.406202 2.838631 5.915663 5.326268 0.000000 4.146098 4.469466 5.204321 8.341593 2.447435 2.417582 5.029713 2.838574 1.406274 5.375136 5.868447 2.464431 0.000000 4.681911 5.379739 5.377397 8.773364 1.390946 2.803506 5.555310 2.461211 2.461313 6.155980 6.103081 1.428947 1.428995 0.000000 4.153359 4.449702 5.195702 2.473027 8.375067 5.043259 2.415526 5.912227 5.369077 1.411332 2.842447 6.920465 6.463189 7.173183 0.000000 4.157578 5.204672 4.473234 2.394069 8.321327 5.018318 2.417353 5.339865 5.878804 2.845331 1.408255 6.422048 6.876248 7.125467 2.468617 0.000000 4.665118 5.343504 5.350150 1.401155 8.769055 5.530779 2.774510 6.111561 6.107409 2.444716 2.440305 7.129248 7.125740 7.595121 1.418441 1.416769 0.000000 2.937945 4.404201 2.615892 7.293075 4.628809 2.172138 3.819697 1.095127 3.449671 5.053344 3.818782 2.185793 3.932783 3.462007 6.055395 5.069939 6.050139 0.000000 2.940070 2.620091 4.405108 7.328904 4.628999 2.172071 3.816680 3.449696 1.095106 3.846077 5.026195 3.932835 2.185845 3.462097 5.088450 6.027479 6.042443 4.337383 0.000000 2.933810 2.579314 4.381201 4.657989 7.372131 3.837768 2.169565 5.064336 3.867592 1.094854 3.451903 6.073425 5.119529 6.109703 2.193336 3.939208 3.449309 5.441745 3.289249 0.000000 2.948354 4.413920 2.635469 4.579657 7.270991 3.785930 2.173529 3.792905 5.008521 3.452024 1.094774 5.027230 5.996733 6.017369 3.936244 2.187997 3.443506 3.224555 5.404253 4.337114 0.000000 5.004235 6.179255 5.052771 8.910977 2.688189 3.414597 5.820669 2.170446 3.934711 6.800020 5.902450 1.096174 3.458387 2.190182 7.727234 6.948863 7.780199 2.520324 5.028709 7.052673 5.454074 0.000000 5.005595 5.056655 6.178549 8.941142 2.688299 3.414616 5.819040 3.934675 2.170602 5.952455 6.752279 3.458356 1.096199 2.190175 6.990869 7.680478 7.774747 5.028675 2.520504 5.552374 6.977238 4.365594 0.000000 5.014151 5.035353 6.168671 2.740579 8.987761 5.842412 3.414944 6.806469 5.958923 2.177570 3.939575 7.740246 7.007482 7.839309 1.097228 3.462296 2.190237 7.042777 5.529586 2.533248 5.033181 8.590939 7.393556 0.000000 5.033074 6.192500 5.088381 2.585422 8.911656 5.817748 3.423336 5.928326 6.765897 3.938218 2.188303 6.955578 7.681228 7.774978 3.448113 1.093359 2.168788 5.517278 7.009184 5.032084 2.550128 7.339667 8.525798 4.350194 0.000000 6.651729 7.451481 7.102363 10.342042 1.015889 4.796167 7.448453 4.058675 4.557936 8.108566 7.778821 2.660845 3.372925 2.102027 9.009026 8.711214 9.272704 4.790003 5.523275 8.143084 7.559072 2.467883 3.701443 9.680350 9.199844 0.000000 6.652360 7.105710 7.449414 10.353030 1.015874 4.796383 7.448341 4.557914 4.059119 7.838407 8.050500 3.372862 2.661237 2.102140 8.766117 8.953627 9.271430 5.523202 4.790502 7.665883 8.043952 3.701325 2.468280 9.277821 9.600012 1.742905 0.000000 6.524520 6.963146 7.304882 0.989387 10.266185 7.323856 4.655827 7.961224 7.696408 3.938573 4.421655 8.869762 8.633175 9.186650 2.539040 3.241801 1.987156 7.974734 7.503421 4.686985 5.389979 9.524584 9.131653 2.383445 3.559752 10.799984 10.664242 0.000000 C12H11NO3S 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 0 238.19829999999985 AuxInfo=1/0/N:12,13,15,16,8,9,10,11,14,17,6,7,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28SO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s8;s9;s5s12s13;s10;s11;s4s15s16;s8;s9;s10;s11;s12;s13;s15;s16;s5;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7155305 0.2255603 0.2071095 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= 8256 NPrTT= 42005 LenC2= 7260 LenP2D= 23494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.32D-04 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= 189 189 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1140.59928414664 -1140.19007280884 0.409211337795 -1140.82864520742 -0.638572398577 -1140.64190879367 0.186736413747 -1141.15445978015 -0.512550986474 -1141.15395761526 0.000502164883 -1141.18266033377 -0.028702718510 -1141.18554422424 -0.002883890469 -1141.18601685700 -0.000472632754 -1141.18603931514 -0.000022458139 -1141.18604150349 -0.000002188357 -1141.18594242251 0.000099080987 -1141.18594264584 -0.000000223338 -1141.18594257381 0.000000072033 -1141.18594287785 -0.000000304034 -1141.18594289316 -0.000000015320 -1141.18594289494 -0.000000001773 -1141.18594289550 -0.000000000567 -1141.18594289558 -0.000000000071 -1141.18594289558 -0.000000000005 -1141.18594290 20 1.136535331721e+03 -5.188272684727e+03 1.656333153747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206217784. IVT= 142534 IEndB= 142534 NGot= 2818572288 MDV= 2616414705 LenX= 2616414705 LenY= 2616374264 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 4.54D+02 1.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.90D+02 3.24D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 1.30D+00 2.32D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 1.91D-03 5.09D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 6.50D-07 8.39D-05. 12 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 6.96D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.02D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 422 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.988 6.568 129.621 -2.701 -0.066 162.988 376.153 14.712 258.906 -3.468 -3.357 417.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.500S 2017-08-28T19:14:20.000+02:00 -88.27852 -18.81042 -18.74430 -18.74419 -14.02779 -9.99015 -9.97314 -9.94695 -9.94002 -9.93405 -9.93222 -9.93099 -9.92741 -9.92723 -9.92415 -9.91994 -9.91978 -7.87034 -5.89020 -5.88825 -5.88749 -0.98939 -0.94859 -0.86136 -0.85798 -0.80108 -0.78605 -0.71168 -0.70317 -0.69591 -0.68881 -0.63013 -0.58712 -0.57809 -0.56941 -0.54327 -0.51239 -0.49763 -0.49241 -0.47784 -0.44501 -0.43344 -0.41677 -0.41216 -0.40931 -0.40088 -0.39362 -0.37980 -0.37629 -0.37203 -0.36230 -0.35825 -0.34343 -0.32254 -0.31626 -0.31430 -0.29485 -0.24999 -0.24372 -0.23463 -0.22412 -0.22205 -0.22154 -0.21590 -0.19344 -0.06844 -0.06166 -0.05108 -0.04878 -0.04349 0.00886 0.01712 0.02169 0.02469 0.04534 0.08356 0.08635 0.08946 0.09513 0.10424 0.13065 0.13542 0.13779 0.14373 0.15059 0.15572 0.17241 0.17627 0.19886 0.20649 0.21030 0.22055 0.25133 0.25283 0.26861 0.27273 0.27889 0.29314 0.29933 0.30719 0.31839 0.32459 0.32806 0.33172 0.33550 0.33926 0.35228 0.36011 0.36575 0.37773 0.38023 0.38320 0.38901 0.39097 0.39789 0.40050 0.41127 0.41732 0.42514 0.42937 0.44638 0.45124 0.45806 0.46645 0.47681 0.48712 0.49136 0.50324 0.50892 0.57119 0.58541 0.59815 0.60151 0.61236 0.61529 0.62127 0.64047 0.65019 0.66427 0.67597 0.69125 0.70581 0.71816 0.73460 0.73882 0.77946 0.78712 0.79844 0.80075 0.81798 0.85058 0.87651 0.88176 0.89169 0.90072 0.90861 0.93048 0.95543 0.96192 0.99036 0.99937 1.02615 1.02868 1.03455 1.05464 1.07790 1.11063 1.16088 1.18175 1.19743 1.20290 1.31513 1.33808 1.37540 1.42704 1.44978 1.46055 1.53769 1.70180 5.07901 5.13130 5.19206 7.47278 22.23552 22.27654 22.49733 22.53081 22.55252 22.55945 22.60540 22.62910 22.67648 22.69038 22.74725 22.76827 31.47354 41.45580 41.46398 41.50120 191.73159 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 S O O O N C C C C C C C C C C C C H H H H H H H H H H H 0.867359 -0.546080 -0.542766 -0.425154 -0.690598 -0.102305 -0.089106 -0.216307 -0.215072 -0.208573 -0.207430 -0.393233 -0.392936 0.512498 -0.365538 -0.325736 0.300381 0.273805 0.273152 0.280707 0.278453 0.228477 0.228025 0.230835 0.262454 0.312934 0.312638 0.359116 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 S O O O N C C C C C C C C C C C C 0.867359 -0.546080 -0.542766 -0.066037 -0.065025 -0.102305 -0.089106 0.057498 0.058079 0.072134 0.071023 -0.164756 -0.164911 0.512498 -0.134703 -0.063282 0.300381 0.00000 -9.88466544e-01 -3.06462804e+00 -6.50102532e-01 2.30987507e+02 6.56845253e+00 1.29620674e+02 -2.70073633e+00 -6.63118629e-02 1.62987673e+02 -9.1451 -8.0266 -4.3942 -0.0023 -0.0021 -0.0018 22.5251 30.1654 38.4353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2871 30.1619 38.2251 99.0727 116.6132 145.2055 159.0053 223.4109 226.1831 265.4398 294.0264 316.1867 340.9980 383.2805 395.8157 400.6084 407.7890 412.3682 413.5167 418.2739 423.0527 459.4088 516.4338 522.1633 583.5961 613.0033 620.7182 623.9653 715.8089 721.7139 774.7433 795.5820 808.9041 812.1814 818.1012 835.6664 842.5435 918.0869 944.9357 952.4594 962.1792 967.5544 983.2213 990.1844 1020.3998 1047.6518 1055.0000 1099.5232 1128.5818 1142.4781 1168.7755 1181.2927 1248.1991 1292.6517 1297.1540 1317.8442 1398.6083 1402.3463 1416.7044 1429.7476 1475.2491 1490.0020 1589.5313 1593.0967 1613.5867 1613.9998 1647.0103 3125.0225 3130.6594 3132.6786 3154.9539 3157.8076 3160.1858 3161.4835 3179.7449 3564.1944 3582.3331 3703.5881 3.6218 6.8677 4.0314 6.1168 8.1413 5.8521 7.5993 9.7720 9.4948 7.5433 5.7605 7.4093 5.3537 1.1140 2.7949 1.0976 2.2468 2.7858 2.8027 2.2799 4.2859 9.4049 2.8375 2.6813 7.3700 7.5521 7.0650 6.9390 3.5258 2.9884 11.8283 6.1852 4.0071 1.4083 1.2630 1.8136 1.5773 15.4420 1.3530 1.3639 1.3584 1.3568 4.7958 4.6737 1.4297 2.5020 2.5284 1.3569 1.1921 1.3533 1.1184 1.1198 2.6317 1.3144 1.2978 2.6851 6.0357 7.6545 2.8541 3.6398 2.5132 2.9342 7.3713 6.6884 5.6328 5.5068 1.2262 1.0899 1.0889 1.0887 1.0897 1.0948 1.0955 1.0957 1.0966 1.0452 1.0661 1.1040 0.0011 0.0037 0.0035 0.0354 0.0652 0.0727 0.1132 0.2874 0.2862 0.3131 0.2934 0.4364 0.3668 0.0964 0.2580 0.1038 0.2201 0.2791 0.2824 0.2350 0.4519 1.1695 0.4459 0.4307 1.4789 1.6720 1.6038 1.5917 1.0644 0.9171 4.1830 2.3066 1.5448 0.5473 0.4980 0.7462 0.6597 7.6687 0.7118 0.7290 0.7410 0.7484 2.7316 2.6999 0.8771 1.6180 1.6581 0.9665 0.8946 1.0408 0.9001 0.9207 2.4158 1.2940 1.2866 2.7475 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