Gaussian 09 GINC-KIMIK2131 CBGUSER 000030939 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.23619999999988 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31788.inp" -scrdir="/scratch/" chk=000030939.chk nprocshared=8 mem=31GB #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 000030939 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 10 11 12 12 13 13 14 14 15 16 16 17 10 15 3 7 9 8 11 5 7 12 8 13 9 10 14 18 19 20 11 21 16 22 17 23 15 24 25 17 26 27 1.7245 1.7046 1.4057 1.4053 1.4067 1.4052 1.4051 1.4108 1.4047 1.4049 1.405 1.405 1.4158 1.3951 1.4352 1.0901 1.0902 1.0889 1.409 1.0882 1.395 1.088 1.395 1.0881 1.3746 1.083 1.0808 1.3912 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 7 2 2 8 5 5 7 4 4 8 9 9 10 2 2 4 3 3 5 2 2 6 1 1 6 3 3 10 4 4 16 5 5 17 6 6 15 1 1 14 12 12 17 13 13 16 1 2 2 2 3 3 3 4 4 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 15 7 9 9 8 11 11 7 12 12 8 13 13 10 14 14 4 18 18 5 19 19 6 20 20 6 11 11 10 21 21 16 22 22 17 23 23 15 24 24 14 25 25 17 26 26 16 27 27 92.4648 119.3516 119.5598 121.0885 119.2399 119.8852 120.8749 119.1815 119.2985 121.52 119.1907 119.2868 121.5224 118.1342 130.595 111.2708 121.4952 119.2873 119.2176 121.5411 119.2885 119.1704 121.2255 120.0137 118.7609 111.3989 127.0747 121.5264 119.6689 120.5157 119.8154 120.7169 120.5209 118.7622 120.725 120.5185 118.7564 112.896 124.2256 122.8784 111.9694 120.5068 127.5238 119.9897 119.9712 120.0392 119.983 119.9761 120.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 10 10 7 7 9 9 3 3 9 9 3 3 7 7 2 2 11 11 2 2 8 8 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 10 10 14 14 9 9 14 14 9 9 10 10 1 1 6 6 4 4 22 22 5 5 23 23 6 6 24 24 12 12 26 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 10 10 15 15 3 3 3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 6 11 14 25 8 11 8 11 4 18 4 18 6 20 6 20 5 19 5 19 10 21 10 21 8 13 8 13 2 18 2 18 16 22 16 22 3 19 3 19 17 23 17 23 2 20 2 20 1 11 1 11 15 24 15 24 3 21 3 21 17 26 17 26 16 27 16 27 1 25 1 25 13 27 13 27 0.002 179.985 -0.0107 179.9947 0.0141 -179.9624 -179.9953 0.0281 0.0046 179.9805 -179.9858 -0.0099 -0.0284 179.9893 179.962 -0.0203 -0.0145 -179.9953 179.9619 -0.019 0.0094 179.9772 -179.9668 0.001 0.0227 179.9999 -179.9766 0.0006 -0.0232 -179.9992 179.9761 0.0002 -0.0048 179.9876 179.9959 -0.0117 -0.0041 179.9767 -179.9809 0.0 0.0135 -179.9894 179.9902 -0.0127 -0.0094 179.9732 -179.9783 0.0043 -179.9679 0.048 0.0068 -179.9773 179.9556 -0.0224 -0.015 -179.993 179.9699 0.0019 -0.0486 179.9833 -0.005 -179.9941 -179.9976 0.0134 -0.0234 179.9936 179.9794 -0.0035 0.0165 -179.9893 179.9949 -0.011 0.019 -179.998 -179.9919 -0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7116 LenP2D= 23957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01766 0.01825 0.01917 0.01937 0.01962 0.01993 0.01994 0.02006 0.02006 0.02007 0.02012 0.02012 0.02018 0.02022 0.02023 0.02023 0.02049 0.02087 0.02090 0.02090 0.02168 0.02172 0.02186 0.02225 0.12038 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16158 0.21973 0.22000 0.22525 0.23075 0.23461 0.23800 0.23947 0.24436 0.24607 0.25002 0.25007 0.25737 0.32988 0.34791 0.34805 0.34941 0.35029 0.35038 0.35048 0.35269 0.35295 0.35639 0.35974 0.37704 0.39447 0.40348 0.40581 0.41018 0.41680 0.43398 0.43873 0.44142 0.44399 0.44658 0.44798 0.45063 0.45560 0.45788 0.46718 0.47315 0.49892 RFO step: Lambda=-1.02215967D-05. 1 2 3 0.00089346 0.00000142 0.00000000 0.00000113 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.44553 3.42540 2.77501 2.68471 2.70915 2.68113 2.71934 2.76642 2.67118 2.72738 2.67297 2.72645 2.64358 2.75115 2.75106 2.07445 2.07415 2.07229 2.62041 2.07029 2.62713 2.07278 2.62759 2.07271 2.59647 2.06541 2.05868 2.72357 2.07054 2.07056 1.56122 2.07415 2.08293 2.12611 2.07785 2.08354 2.12179 2.07997 2.07089 2.13232 2.08021 2.07102 2.13196 2.07800 2.24908 1.95611 2.12782 2.07597 2.07939 2.12637 2.07754 2.07928 2.10608 2.08131 2.09580 1.93683 2.21166 2.13469 2.08114 2.07936 2.12269 2.11106 2.06995 2.10217 2.11097 2.07021 2.10201 1.98585 2.15032 2.14701 1.98476 2.06360 2.23483 2.10103 2.09842 2.08374 2.10140 2.09808 2.08370 0.00004 -3.14153 -0.00006 3.14157 -0.00002 3.14152 3.14158 -0.00006 0.00001 -3.14158 3.14159 0.00000 0.00002 -3.14155 -3.14156 0.00006 0.00001 -3.14159 -3.14153 0.00006 0.00002 -3.14156 3.14156 -0.00002 -0.00002 3.14159 3.14157 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14157 3.14159 0.00003 0.00001 -3.14158 3.14158 -0.00001 0.00000 3.14158 -3.14157 0.00001 0.00005 -3.14156 3.14158 -0.00004 3.14152 -0.00009 -0.00001 3.14155 -3.14156 0.00004 -0.00003 3.14158 -3.14157 0.00002 0.00006 -3.14155 0.00000 -3.14159 3.14157 -0.00003 0.00000 3.14158 -3.14158 0.00001 0.00006 -3.14157 -3.14154 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00023 0.00067 -0.00101 -0.00013 -0.00009 -0.00013 -0.00003 -0.00090 0.00015 -0.00034 0.00016 -0.00035 0.00026 -0.00109 -0.00007 -0.00008 -0.00008 -0.00006 0.00019 -0.00011 0.00007 -0.00009 0.00007 -0.00009 -0.00032 -0.00005 -0.00005 -0.00041 -0.00009 -0.00010 0.00003 0.00005 0.00004 -0.00009 0.00008 0.00001 -0.00009 0.00000 0.00012 -0.00012 -0.00003 0.00013 -0.00010 -0.00023 -0.00009 0.00031 -0.00005 0.00005 0.00000 -0.00006 0.00006 -0.00001 0.00009 -0.00005 -0.00005 -0.00009 -0.00009 0.00018 -0.00009 0.00000 0.00009 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 0.00023 -0.00024 0.00001 -0.00048 -0.00027 0.00075 -0.00006 0.00013 -0.00007 -0.00006 0.00013 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00040 0.00103 -0.00203 0.00016 -0.00017 0.00021 -0.00017 -0.00180 0.00075 -0.00067 0.00074 -0.00070 0.00079 -0.00236 0.00015 -0.00025 -0.00023 -0.00013 0.00075 -0.00023 0.00055 -0.00022 0.00055 -0.00021 -0.00003 -0.00018 0.00005 -0.00084 -0.00012 -0.00012 0.00107 0.00019 0.00020 -0.00039 0.00026 0.00007 -0.00033 0.00010 0.00037 -0.00047 0.00002 0.00039 -0.00041 -0.00077 -0.00012 0.00089 -0.00028 0.00039 -0.00010 -0.00029 0.00044 -0.00015 0.00020 0.00026 -0.00046 -0.00070 -0.00010 0.00080 -0.00050 0.00048 0.00002 -0.00031 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0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00014 -0.00004 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00001 3.44796 3.42952 2.77278 2.68428 2.70914 2.68067 2.71965 2.76429 2.67151 2.72678 2.67334 2.72580 2.64402 2.74869 2.75074 2.07425 2.07396 2.07215 2.62057 2.06997 2.62712 2.07255 2.62759 2.07248 2.59548 2.06536 2.05852 2.72306 2.07025 2.07027 1.56126 2.07430 2.08302 2.12587 2.07816 2.08353 2.12149 2.08007 2.07124 2.13188 2.08019 2.07140 2.13159 2.07710 2.24875 1.95733 2.12757 2.07624 2.07938 2.12608 2.07788 2.07922 2.10643 2.08084 2.09592 1.93613 2.21134 2.13572 2.08057 2.07890 2.12371 2.11080 2.06988 2.10250 2.11070 2.07016 2.10232 1.98723 2.14850 2.14746 1.98283 2.06023 2.24012 2.10093 2.09942 2.08283 2.10129 2.09909 2.08281 -0.00003 3.14158 0.00006 -3.14158 -0.00002 3.14158 3.14157 -0.00002 0.00001 -3.14159 -3.14159 0.00001 0.00002 -3.14157 -3.14157 0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 -3.14155 0.00001 0.00005 -3.14158 3.14159 0.00000 0.00002 -3.14158 0.00000 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00008 3.14157 3.14155 0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001089 0.000191 0.005462 0.000893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004053e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 8 9 10 11 12 12 13 13 14 14 15 16 16 17 10 15 3 7 9 8 11 5 7 12 8 13 9 10 14 18 19 20 11 21 16 22 17 23 15 24 25 17 26 27 1.8233 1.8126 1.4685 1.4207 1.4336 1.4188 1.439 1.4639 1.4135 1.4433 1.4145 1.4428 1.3989 1.4558 1.4558 1.0978 1.0976 1.0966 1.3867 1.0956 1.3902 1.0969 1.3905 1.0968 1.374 1.093 1.0894 1.4412 1.0957 1.0957 -DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 3 3 7 2 2 8 5 5 7 4 4 8 9 9 10 2 2 4 3 3 5 2 2 6 1 1 6 3 3 10 4 4 16 5 5 17 6 6 15 1 1 14 12 12 17 13 13 16 1 2 2 2 3 3 3 4 4 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 15 7 9 9 8 11 11 7 12 12 8 13 13 10 14 14 4 18 18 5 19 19 6 20 20 6 11 11 10 21 21 16 22 22 17 23 23 15 24 24 14 25 25 17 26 26 16 27 27 89.4513 118.8399 119.343 121.8171 119.0522 119.3781 121.5697 119.1734 118.6535 122.1731 119.187 118.6607 122.1523 119.0604 128.8627 112.0769 121.9153 118.9445 119.1402 121.8321 119.0341 119.1338 120.6692 119.2505 120.0802 110.9725 126.7188 122.3087 119.2406 119.1383 121.6211 120.955 118.5993 120.4457 120.9494 118.6142 120.4363 113.7807 123.2044 123.0149 113.7185 118.2353 128.0461 120.38 120.2307 119.3893 120.4014 120.2114 119.3873 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 10 10 7 7 9 9 3 3 9 9 3 3 7 7 2 2 11 11 2 2 8 8 7 7 12 12 5 5 12 12 5 5 7 7 4 4 13 13 4 4 8 8 10 10 14 14 9 9 14 14 9 9 10 10 1 1 6 6 4 4 22 22 5 5 23 23 6 6 24 24 12 12 26 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 10 10 15 15 3 3 3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 5 5 5 5 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 6 11 14 25 8 11 8 11 4 18 4 18 6 20 6 20 5 19 5 19 10 21 10 21 8 13 8 13 2 18 2 18 16 22 16 22 3 19 3 19 17 23 17 23 2 20 2 20 1 11 1 11 15 24 15 24 3 21 3 21 17 26 17 26 16 27 16 27 1 25 1 25 13 27 13 0.0022 180.0038 -0.0033 -180.0011 -0.0013 179.9959 179.9995 -0.0032 0.0008 -179.9991 -180.0001 0.0 0.0011 -179.9975 -179.998 0.0034 0.0006 -179.9996 -179.9966 0.0032 0.001 180.0016 -180.0018 -0.0012 -0.0012 180.0 179.9988 0.0 0.0005 -179.9997 -179.9995 0.0003 -0.0001 -179.9986 -180.0001 0.0014 0.0006 180.0008 179.9995 -0.0003 0.0001 -180.0008 -179.9987 0.0004 0.003 180.0016 179.9993 -0.0021 -180.0039 -0.0054 -0.0008 179.9977 -179.9982 0.0025 -0.0017 -180.001 180.0016 0.0009 0.0033 -179.9973 0.0002 180.0 -180.0014 -0.0016 -0.0001 -180.0006 -179.9991 0.0003 0.0035 180.0011 180.0027 0.0003 -0.0001 180.0005 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.23619999999988 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.518845 0.000000 4.077880 1.405700 0.000000 6.796440 2.451608 2.828283 0.000000 6.510788 2.826889 2.452300 1.410801 0.000000 2.583733 2.459300 2.834157 4.910903 5.109758 0.000000 5.923229 1.405291 2.426398 1.404655 2.428141 3.747490 0.000000 5.252732 2.424896 1.405154 2.428515 1.404955 4.239265 2.780902 0.000000 3.923284 1.406701 2.430192 3.739314 4.233580 1.415784 2.448502 3.709873 0.000000 1.724503 2.802989 2.433030 5.080282 4.885312 1.395067 4.208254 3.725496 2.411087 0.000000 2.808693 2.432856 1.405147 4.233430 3.736672 2.446845 3.712049 2.444449 2.799810 1.408979 0.000000 8.177078 3.741179 4.233182 1.404947 2.429847 6.174438 2.451607 3.709346 4.900101 6.455321 5.638324 0.000000 7.704585 4.231793 3.741663 2.429706 1.404951 6.485309 3.708897 2.451900 5.638494 6.151083 4.896327 2.785602 0.000000 2.559029 3.838826 4.255998 6.277399 6.542017 1.435242 5.034843 5.660010 2.590141 2.336424 3.671450 7.485364 7.920232 0.000000 1.704621 4.772223 4.829968 7.215025 7.253788 2.341950 6.088565 6.178617 3.720455 2.476386 3.873092 8.506679 8.571622 1.374638 0.000000 9.143717 4.885100 5.082254 2.433510 2.808051 7.344400 3.725180 4.212927 6.148436 7.448554 6.455206 1.394963 2.412707 8.705941 9.643521 0.000000 8.936491 5.081175 4.885921 2.807991 2.433634 7.477068 4.212567 3.725576 6.456802 7.318900 6.145447 2.412764 1.394990 8.896078 9.672253 1.391201 0.000000 6.498769 2.159155 3.411631 2.157831 3.413925 4.088806 1.090102 3.871004 2.676991 4.839949 4.588527 2.682591 4.584214 5.190474 6.391281 4.072405 4.846271 0.000000 5.373870 3.410643 2.159127 3.414008 2.157672 4.871828 3.871103 1.090201 4.585948 4.074475 2.671776 4.584228 2.682160 6.235513 6.544768 4.845992 4.072029 4.961205 0.000000 4.744275 2.167267 3.418395 4.090608 4.873015 2.161905 2.689683 4.588975 1.088941 3.394236 3.888736 5.028331 6.255580 2.876836 4.192770 6.372929 6.894276 2.455901 5.540823 0.000000 3.020664 3.422679 2.170558 4.877140 4.093549 3.424984 4.593866 2.692193 3.887902 2.166550 1.088158 6.259560 5.030256 4.502082 4.425247 6.897404 6.375228 5.545368 2.457337 4.976803 0.000000 8.623647 4.105352 4.882164 2.170319 3.421962 6.409858 2.704391 4.594844 5.041249 6.904136 6.267761 1.088021 3.873444 7.614242 8.748502 2.142502 3.390050 2.475503 5.544389 4.931401 7.003141 0.000000 7.810500 4.880719 4.105495 3.421902 2.170347 6.935177 4.594484 2.704607 6.266924 6.390414 5.036282 3.873503 1.088080 8.361202 8.860761 3.390030 2.142513 5.544376 2.474902 6.998819 4.932228 4.961204 0.000000 3.600483 4.353865 5.028616 6.701011 7.159664 2.231903 5.363315 6.426163 2.971081 3.365295 4.635113 7.792684 8.560357 1.083019 2.163083 9.087754 9.426448 5.297657 7.101612 2.846392 5.527537 7.771615 9.097132 0.000000 2.438120 5.834873 5.907179 8.282619 8.334251 3.385954 7.129742 7.247291 4.726043 3.530056 4.908422 9.560328 9.648624 2.206283 1.080815 10.713543 10.753056 7.374281 7.577091 5.081958 5.373714 9.766956 9.920469 2.621402 0.000000 10.186626 5.849996 6.141466 3.415669 3.894133 8.301697 4.602491 5.298993 7.050267 8.481019 7.523974 2.153886 3.397592 9.631424 10.621973 1.086083 2.151224 4.765104 5.916005 7.165765 7.982577 2.461094 4.284140 9.945265 11.684044 0.000000 9.853531 6.140358 5.850710 3.894083 3.415806 8.510077 5.298643 4.602882 7.525389 8.277466 7.046714 3.397644 2.153971 9.936148 10.668412 2.151251 1.086094 5.916313 4.764658 7.979434 7.167543 4.284163 2.461141 10.491912 11.748533 2.478602 0.000000 1.6740981 0.2127327 0.1887479 -9.91276 -9.91140 -9.91040 -9.91006 -9.90950 -9.90833 -9.90254 -9.90253 -9.90221 -9.90220 -9.90185 -9.90178 -7.71864 -5.74049 -5.73496 -5.72934 -0.84507 -0.81375 -0.77948 -0.72832 -0.72117 -0.69945 -0.67855 -0.66804 -0.62289 -0.60337 -0.55672 -0.55076 -0.54787 -0.52146 -0.48448 -0.47704 -0.45196 -0.44271 -0.42027 -0.40552 -0.39907 -0.39360 -0.38485 -0.37937 -0.37014 -0.36018 -0.35645 -0.34995 -0.34774 -0.32121 -0.31689 -0.30533 -0.29785 -0.29303 -0.27549 -0.26351 -0.24857 -0.22488 -0.21088 -0.16260 -0.10058 -0.04689 -0.03286 -0.00942 -0.00246 0.02066 0.04206 0.07638 0.10386 0.10663 0.11009 0.11057 0.11949 0.13057 0.13385 0.13710 0.13923 0.14147 0.14891 0.16922 0.19903 0.20740 0.21931 0.22861 0.23415 0.23720 0.24102 0.24625 0.25346 0.25532 0.27322 0.27446 0.29061 0.29249 0.29962 0.31172 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AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647567 0.000000 4.182531 1.468473 0.000000 6.941294 2.477845 2.877608 0.000000 6.638725 2.879099 2.476016 1.463925 0.000000 2.709989 2.461345 2.867820 4.939190 5.152265 0.000000 6.067865 1.420686 2.487451 1.413527 2.481634 3.768049 0.000000 5.369834 2.488547 1.418792 2.482620 1.414474 4.286130 2.842739 0.000000 4.041049 1.433621 2.504988 3.794136 4.312458 1.398923 2.494230 3.792016 0.000000 1.823296 2.837609 2.437832 5.124184 4.913823 1.455844 4.257750 3.745033 2.460683 0.000000 2.875851 2.510071 1.439010 4.316414 3.796052 2.490040 3.797373 2.494289 2.876938 1.386662 0.000000 8.363618 3.807386 4.320303 1.443269 2.500472 6.243908 2.500741 3.788857 4.994941 6.542059 5.759268 0.000000 7.870714 4.321318 3.805034 2.500143 1.442777 6.569848 3.787452 2.500885 5.754862 6.219641 4.995125 2.847975 0.000000 2.679018 3.855485 4.309708 6.319509 6.604495 1.455796 5.065983 5.728160 2.575270 2.414952 3.726392 7.565921 8.024990 0.000000 1.812642 4.810005 4.897763 7.280534 7.337422 2.370727 6.138730 6.268412 3.720862 2.558668 3.936179 8.609073 8.702005 1.373990 0.000000 9.315779 4.943568 5.151475 2.465731 2.861809 7.404906 3.765612 4.276033 6.235177 7.519069 6.561402 1.390216 2.457406 8.779738 9.742238 0.000000 9.095768 5.152859 4.941450 2.861476 2.465442 7.546195 4.274747 3.766152 6.558228 7.379228 6.236357 2.456933 1.390459 8.983574 9.783866 1.441250 0.000000 6.650699 2.175533 3.482247 2.171247 3.476897 4.112828 1.097752 3.940491 2.719998 4.903202 4.681194 2.729271 4.668270 5.218581 6.433735 4.113108 4.916865 0.000000 5.485535 3.483206 2.174685 3.477557 2.171899 4.931161 3.940333 1.097595 4.675527 4.095765 2.717945 4.669268 2.729324 6.317384 6.652405 4.917797 4.113436 5.038085 0.000000 4.874465 2.189564 3.497793 4.139710 4.954768 2.167331 2.729966 4.673934 1.096609 3.462337 3.973547 5.115887 6.370834 2.867954 4.192234 6.453050 6.995409 2.494456 5.633302 0.000000 3.096638 3.500499 2.192315 4.954814 4.137778 3.490442 4.675809 2.726904 3.972476 2.171646 1.095550 6.370967 5.111870 4.586089 4.529598 6.994052 6.449732 5.635776 2.489344 5.069083 0.000000 8.794286 4.147882 4.959354 2.191282 3.490345 6.456737 2.730987 4.668644 5.110562 6.978173 6.375642 1.096868 3.944842 7.667780 8.820566 2.163609 3.456406 2.499066 5.625895 4.993499 7.104377 0.000000 7.948729 4.960275 4.145779 3.490107 2.190977 7.006399 4.667358 2.730906 6.370591 6.435647 5.109426 3.944807 1.096832 8.454188 8.981062 3.456685 2.163698 5.624969 2.498976 7.103458 4.988282 5.041674 0.000000 3.730742 4.351185 5.077482 6.719131 7.208226 2.248692 5.369862 6.485223 2.937301 3.448451 4.693599 7.845777 8.648691 1.092966 2.172297 9.135131 9.494813 5.297079 7.176479 2.806678 5.614281 7.795078 9.176949 0.000000 2.518119 5.879375 5.983518 8.354537 8.426639 3.424360 7.185255 7.346440 4.731706 3.617154 4.977935 9.667958 9.788418 2.218027 1.089407 10.818531 10.873147 7.419871 7.695296 5.082961 5.486311 9.842252 10.051333 2.641546 0.000000 10.372471 5.921566 6.224059 3.460732 3.957338 8.376070 4.657552 5.371652 7.151085 8.566134 7.642422 2.160340 3.440319 9.718066 10.731537 1.095682 2.197187 4.821753 5.994405 7.261047 8.089359 2.497681 4.350452 10.004864 11.799236 0.000000 10.025744 6.225349 5.919272 3.957021 3.460291 8.593458 5.370382 4.657758 7.639043 8.351118 7.151454 3.439904 2.160361 10.038112 10.797488 2.197174 1.095693 5.993559 4.821672 8.090689 7.256745 4.350294 2.497437 10.573476 11.886600 2.516614 0.000000 1.5731013 0.2068878 0.1828413 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 7096 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1012.54614970135 -1012.61712709859 -0.070977397234 -1012.78145753581 -0.164330437220 -1012.77725967632 0.004197859488 -1012.81500990105 -0.037750224735 -1012.83528684853 -0.020276947472 -1012.83647256371 -0.001185715187 -1012.83663475100 -0.000162187288 -1012.83665526041 -0.000020509410 -1012.83665616229 -0.000000901879 -1012.83651037408 0.000145788205 -1012.83651078745 -0.000000413363 -1012.83651052452 0.000000262926 -1012.83651090005 -0.000000375532 -1012.83651092773 -0.000000027682 -1012.83651092970 -0.000000001962 -1012.83651092981 -0.000000000116 -1012.83651092985 -0.000000000042 -1012.83651092987 -0.000000000020 -1012.83651093 19 1.009898079188e+03 -4.648952281006e+03 1.488462431532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.71523488e-03 -2.82063035e-01 6.61367921e-04 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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022826746 0.072526352 0.000051083 0.000687186 -0.034218123 -0.000011397 0.006833269 0.033398644 0.000001275 -0.016387682 -0.026927737 -0.000022041 -0.016019188 0.026818696 0.000013936 0.021329618 -0.040817734 -0.000000970 0.004622081 -0.008011385 0.000019783 0.004006726 0.008333350 -0.000003534 -0.027548289 -0.008076375 0.000000336 0.049266221 0.033290304 -0.000064728 -0.033023778 0.004749853 0.000046702 0.028657036 -0.010228827 0.000024820 0.028354234 0.010241937 -0.000014339 -0.009713562 -0.014297180 0.000024581 -0.011936093 -0.039997120 -0.000033790 -0.004729000 -0.034213285 -0.000012680 -0.004661531 0.034085947 0.000009111 -0.000039182 -0.004545087 -0.000006640 0.000020120 0.004451220 -0.000005863 0.001168870 -0.005116299 -0.000005523 0.001682672 0.004998440 -0.000004517 -0.002416867 -0.005587935 -0.000004058 -0.002406385 0.005545566 -0.000007371 -0.000752863 -0.006126120 -0.000005731 -0.004686962 -0.000268328 0.000002172 0.005264199 -0.003722154 0.000008912 0.005255896 0.003713380 0.000000471 0.072526352 0.017360983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.86069012704 -1012.86074028235 -0.000050155306 -1012.86072603402 0.000014248329 -1012.86075730179 -0.000031267768 -1012.86075878786 -0.000001486073 -1012.86075878956 -0.000000001697 -1012.86075886731 -0.000000077757 -1012.86075886926 -0.000000001949 -1012.86075886994 -0.000000000676 -1012.86075887000 -0.000000000063 -1012.86075886999 0.000000000014 -1012.86075887 11 1.008594920782e+03 -4.604625679860e+03 1.467107505437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153739. IVT= 138988 IEndB= 138988 NGot= 4160749568 MDV= 3966536030 LenX= 3966536030 LenY= 3966496385 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113838 -9.944808 -9.938790 -9.927326 -9.924419 -9.922917 -9.920010 -9.919751 -9.917219 -9.916729 -9.914092 -9.909626 -9.909384 -9.909132 -9.908918 -9.908667 -9.908568 -7.715292 -5.737616 -5.733015 -5.725820 -0.818432 -0.796658 -0.764177 -0.719912 -0.718655 -0.697246 -0.666753 -0.664243 -0.627157 -0.590998 -0.553063 -0.548671 -0.541178 -0.516070 -0.482280 -0.471529 -0.446539 -0.439952 -0.419307 -0.408108 -0.394321 -0.389514 -0.388392 -0.372980 -0.368165 -0.357023 -0.351626 -0.344814 -0.342921 -0.320036 -0.306894 -0.306842 -0.300650 -0.289922 -0.276521 -0.258903 -0.249764 -0.217748 -0.212558 -0.170189 -0.097965 -0.054669 -0.038932 -0.015245 -0.009935 -0.005145 0.033426 0.044049 0.097413 0.099269 0.100555 0.105436 0.115339 0.123438 0.128824 0.130023 0.130533 0.132097 0.143547 0.159288 0.186628 0.199516 0.211808 0.217208 0.229915 0.234653 0.236230 0.240849 0.248940 0.253748 0.270529 0.273386 0.277469 0.288665 0.298834 0.302725 0.308376 0.317955 0.325824 0.327671 0.330607 0.339749 0.346170 0.353964 0.355667 0.361707 0.368763 0.374221 0.377181 0.381733 0.381981 0.388399 0.396753 0.397990 0.401312 0.420459 0.424454 0.430682 0.435583 0.435733 0.444275 0.463160 0.466784 0.476375 0.480430 0.493349 0.503044 0.511098 0.530315 0.543988 0.553537 0.557918 0.569848 0.574833 0.588739 0.596084 0.617164 0.628948 0.655141 0.669225 0.686135 0.696181 0.704284 0.744044 0.763775 0.782448 0.808770 0.829292 0.849916 0.870292 0.897570 0.923743 0.935533 0.963986 0.968057 0.987194 0.994209 0.999585 1.012704 1.016876 1.074784 1.081709 1.094255 1.134743 1.144448 1.154003 1.172617 1.185013 1.245141 1.292632 1.327675 1.362511 1.378562 1.384853 1.398233 1.458588 5.093156 5.126378 5.223263 7.463024 22.246713 22.424686 22.464186 22.496820 22.564886 22.566821 22.597078 22.636363 22.672671 22.689169 22.718239 22.753077 22.756814 22.780791 22.789189 22.798279 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1.643527 1.478344 2.114882 1.926888 1.458912 1.631455 2.419513 1.722404 1.495603 1.762115 2.131956 2.131448 1.548546 2.585666 2.192869 2.161279 1.525452 2.124267 1.563965 2.309343 1.504370 2.446708 2.436776 2.385546 1.581115 2.278050 1.601007 2.587908 2.506537 2.464978 2.804935 2.611413 3.072410 2.194662 2.796729 2.737355 2.984867 2.411837 2.236177 2.161819 2.364209 2.408363 2.275443 2.432190 2.923267 2.971314 2.944146 2.782034 2.914988 2.859453 2.940802 2.872968 2.912798 2.864442 2.972474 3.006345 2.991020 3.047103 2.612415 2.558925 3.022399 2.801912 2.958365 2.710070 2.761202 2.916383 2.933404 2.901719 2.912145 2.867570 13.839715 13.886672 13.872559 29.805933 57.411762 57.406696 57.402517 57.409087 57.396086 57.416884 57.405150 57.410454 57.401306 57.400803 57.399309 57.394976 57.404666 57.383060 57.401795 57.376410 495.309168 1.008594920782D+03 PT840.100S Mon May 1 13:28:39 2017 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 S C C C C C C 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-0.02535 0.36322 0.94238 -0.00040 0.17176 -0.00011 0.92320 0.00041 -0.57050 -0.14567 -0.21566 -0.00010 1.44604 0.00000 0.69822 0.00035 1.41299 0.50181 2.15192 0.64687 -1.28256 -0.35725 -0.15008 -0.32666 -0.41059 0.22390 -0.47385 -0.16517 1.08280 0.14233 0.44944 0.44993 -0.13315 -0.87092 0.00228 -0.24702 0.20493 -0.18862 -1.31803 0.41414 0.21613 1.02873 0.27684 0.26873 0.28397 1.53133 -1.88549 -0.38789 1.10614 2.34052 1.56225 0.10870 -0.25123 0.56602 -0.07264 -0.09965 -2.62701 0.00000 -0.02876 -0.00581 -0.04175 -0.03797 0.03701 -0.02920 0.07255 -0.05867 -0.07121 0.02031 -0.02986 -0.00843 0.01334 -0.07596 0.06413 -0.01452 0.03106 -0.06324 -0.00175 -0.00831 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 0.74106 1.22732 0.97818 1.00690 1.09029 0.85209 1.79053 1.79631 1.80854 0.21172 0.21060 0.20942 0.60289 0.68022 0.82699 0.33979 0.49034 0.89173 1.17434 0.81380 0.75187 0.44822 0.92951 0.90472 0.77418 -0.07306 -0.34824 0.20973 1.17435 0.81382 0.75318 0.44796 0.92499 0.90545 0.77495 -0.06908 -0.35804 0.20976 1.17435 0.81381 0.75361 0.45262 0.92900 0.90758 0.76973 -0.07337 -0.33950 0.20838 1.17435 0.81381 0.75373 0.45347 0.92885 0.90782 0.76889 -0.07366 -0.34009 0.20801 1.17436 0.81389 0.75672 0.40753 0.93052 0.88876 0.79033 -0.15529 -0.48305 0.20891 1.17434 0.81389 0.74652 0.60872 0.92017 0.93555 0.76494 0.22326 0.22323 0.25943 1.17433 0.81389 0.74622 0.60686 0.91951 0.93565 0.76733 0.22382 0.22143 0.26029 1.17433 0.81393 0.74576 0.59810 0.91487 0.93734 0.77114 0.19499 0.22416 0.25393 1.17440 0.81377 0.73307 0.77429 0.86615 0.90126 0.81301 0.05820 0.03449 0.28023 1.17431 0.81399 0.74528 0.57061 0.90711 0.94315 0.78200 0.10503 0.19743 0.23327 1.17438 0.81401 0.75309 0.54926 0.91594 0.93759 0.75770 0.07296 0.19489 0.25114 1.17438 0.81401 0.75304 0.54929 0.91558 0.93798 0.75805 0.07276 0.19466 0.25117 1.17435 0.81411 0.75265 0.48578 0.89428 0.93834 0.79348 0.03517 0.15377 0.24050 1.17447 0.81411 0.75715 0.65076 0.96109 0.82092 0.79994 0.19836 0.03795 0.29793 1.17441 0.81414 0.75390 0.53515 0.93945 0.91044 0.75375 0.11036 0.00234 0.24915 1.17441 0.81414 0.75401 0.53546 0.93969 0.91040 0.75310 0.11195 0.00070 0.24897 0.51548 0.23881 0.51552 0.23795 0.51467 0.23246 0.51394 0.23177 0.51606 0.24328 0.51603 0.24320 0.51088 0.23413 0.50786 0.23085 0.51591 0.25604 0.51591 0.25597 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 S C C C C C C C C C C C C C C C C H H H H H H H H H H 0.245093 0.414934 0.422662 0.403795 0.404819 0.667317 -0.670038 -0.669335 -0.628544 -0.448880 -0.472179 -0.420957 -0.420920 -0.282431 -0.512675 -0.243115 -0.242842 0.245715 0.246536 0.252863 0.254294 0.240666 0.240775 0.254991 0.261290 0.228042 0.228124 0.00000 9.42949293e-02 -3.68463142e-01 2.56882579e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2397 -0.9365 0.0001 0.9667 -90.1730 -91.8383 -113.8844 5.3624 -0.0002 -0.0020 8.4589 6.7936 -15.2525 5.3624 -0.0002 -0.0020 84.3843 -34.7877 -0.0229 41.1165 -36.2022 -0.0049 30.3505 -9.5065 -0.0047 0.0003 -5739.1204 -903.6209 -131.6715 251.4193 -0.1095 157.5222 0.0343 -0.1409 0.0575 -1201.8380 -1255.6877 -212.6240 -0.0005 -0.0445 40.5733 0 -1012.8607589 5.379E-9 4.138E-4 6.2889674,5.0508795,-11.3398469,3.9867937,-0.0001389,-0.0015086 C01 [X(C16H10S1)] 0.0942949 -0.3684631 0.0000257 @ 0.000090586 0.000676045 0.000003560 0.000067607 0.000974274 -0.000000976 0.000115769 -0.001083906 -0.000003148 0.000455283 0.000986732 0.000000792 0.000493595 -0.000971821 -0.000000573 -0.000603971 0.001088015 -0.000007628 -0.000289542 -0.000229733 0.000001011 -0.000315074 0.000233020 0.000001365 0.000352288 -0.000047960 0.000003644 0.000415678 -0.001421087 0.000003707 0.000099207 0.000395984 -0.000000312 -0.000472521 -0.000035158 -0.000001644 -0.000489733 0.000029476 -0.000000772 0.000100885 0.000641397 0.000003265 -0.000472955 -0.001712508 -0.000003304 0.000120580 0.000272302 0.000000722 0.000124011 -0.000272522 -0.000000015 0.000025358 0.000083196 0.000000067 0.000031722 -0.000080065 -0.000000271 0.000001234 0.000057559 -0.000000762 0.000039192 -0.000106211 -0.000000386 0.000028974 0.000089201 0.000001076 0.000029502 -0.000088276 0.000000460 0.000128474 0.000023967 0.000000936 -0.000006360 0.000497085 -0.000000776 -0.000033774 0.000131627 -0.000000339 -0.000036016 -0.000130635 0.000000299 224.23619999999988 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030939 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C16H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.23619999999988 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32407.inp" -scrdir="/scratch/" chk=000030939-Freq.chk nprocshared=8 mem=31GB #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 000030939 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001731 0.000428 0.006680 0.001467 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.398559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.0624999613 198 460 198 61 61 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 27 27 27 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 0 224.23619999999988 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.647566 0.000000 4.182531 1.468473 0.000000 6.941293 2.477845 2.877608 0.000000 6.638725 2.879099 2.476016 1.463925 0.000000 2.709988 2.461344 2.867820 4.939189 5.152266 0.000000 6.067865 1.420686 2.487451 1.413527 2.481635 3.768049 0.000000 5.369834 2.488547 1.418791 2.482620 1.414474 4.286129 2.842739 0.000000 4.041049 1.433621 2.504989 3.794136 4.312458 1.398924 2.494229 3.792016 0.000000 1.823296 2.837609 2.437832 5.124183 4.913823 1.455843 4.257749 3.745032 2.460683 0.000000 2.875850 2.510071 1.439011 4.316414 3.796052 2.490039 3.797373 2.494289 2.876938 1.386662 0.000000 8.363618 3.807386 4.320303 1.443269 2.500472 6.243909 2.500742 3.788858 4.994941 6.542060 5.759269 0.000000 7.870714 4.321319 3.805033 2.500144 1.442777 6.569849 3.787452 2.500886 5.754862 6.219641 4.995125 2.847976 0.000000 2.679018 3.855485 4.309709 6.319509 6.604495 1.455797 5.065983 5.728159 2.575271 2.414952 3.726392 7.565922 8.024991 0.000000 1.812642 4.810005 4.897764 7.280534 7.337423 2.370727 6.138730 6.268412 3.720863 2.558669 3.936179 8.609074 8.702005 1.373991 0.000000 9.315778 4.943568 5.151475 2.465731 2.861809 7.404907 3.765613 4.276034 6.235177 7.519069 6.561403 1.390216 2.457406 8.779738 9.742238 0.000000 9.095768 5.152859 4.941450 2.861476 2.465442 7.546195 4.274747 3.766151 6.558228 7.379227 6.236357 2.456933 1.390459 8.983574 9.783866 1.441249 0.000000 6.650699 2.175533 3.482247 2.171247 3.476898 4.112828 1.097752 3.940491 2.719997 4.903201 4.681194 2.729271 4.668270 5.218581 6.433735 4.113109 4.916864 0.000000 5.485535 3.483206 2.174684 3.477556 2.171898 4.931161 3.940333 1.097595 4.675527 4.095765 2.717946 4.669269 2.729324 6.317384 6.652406 4.917797 4.113435 5.038085 0.000000 4.874464 2.189563 3.497794 4.139709 4.954768 2.167332 2.729965 4.673934 1.096608 3.462336 3.973546 5.115887 6.370833 2.867955 4.192234 6.453050 6.995409 2.494456 5.633302 0.000000 3.096638 3.500500 2.192316 4.954814 4.137778 3.490441 4.675810 2.726904 3.972476 2.171646 1.095550 6.370968 5.111871 4.586089 4.529598 6.994052 6.449732 5.635776 2.489345 5.069082 0.000000 8.794285 4.147882 4.959354 2.191282 3.490346 6.456737 2.730987 4.668644 5.110561 6.978174 6.375642 1.096867 3.944842 7.667780 8.820567 2.163608 3.456405 2.499066 5.625895 4.993499 7.104378 0.000000 7.948729 4.960276 4.145779 3.490108 2.190977 7.006399 4.667359 2.730907 6.370592 6.435647 5.109427 3.944808 1.096833 8.454189 8.981063 3.456686 2.163699 5.624970 2.498976 7.103458 4.988283 5.041674 0.000000 3.730741 4.351184 5.077482 6.719130 7.208226 2.248692 5.369861 6.485222 2.937300 3.448451 4.693599 7.845777 8.648691 1.092966 2.172297 9.135130 9.494812 5.297078 7.176478 2.806678 5.614280 7.795078 9.176948 0.000000 2.518118 5.879375 5.983519 8.354537 8.426639 3.424360 7.185255 7.346439 4.731706 3.617154 4.977934 9.667958 9.788418 2.218027 1.089406 10.818530 10.873147 7.419871 7.695296 5.082961 5.486311 9.842252 10.051333 2.641547 0.000000 10.372470 5.921566 6.224059 3.460733 3.957338 8.376070 4.657552 5.371652 7.151084 8.566133 7.642422 2.160339 3.440319 9.718066 10.731537 1.095682 2.197186 4.821753 5.994405 7.261046 8.089359 2.497681 4.350452 10.004864 11.799235 0.000000 10.025744 6.225349 5.919272 3.957022 3.460290 8.593458 5.370382 4.657758 7.639043 8.351118 7.151454 3.439904 2.160361 10.038113 10.797489 2.197174 1.095694 5.993559 4.821671 8.090688 7.256745 4.350294 2.497437 10.573475 11.886600 2.516613 0.000000 C16H10S 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 0 224.23619999999988 AuxInfo=1/0/N:16,17,12,13,14,15,7,8,9,11,4,5,6,2,3,10,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;;s2s4;s3s5;s2s6;s1s6;s3s10;s4;s5;s6;s1s14;s12;s13s16;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5731012 0.2068878 0.1828413 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= 8001 NPrTT= 40856 LenC2= 7096 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1012.59488777198 -1012.65056303111 -0.055675259123 -1012.81501245584 -0.164449424738 -1012.82368946041 -0.008677004565 -1012.85645191559 -0.032762455186 -1012.85965122885 -0.003199313251 -1012.86065443721 -0.001003208367 -1012.86071014993 -0.000055712719 -1012.86072128348 -0.000011133547 -1012.86076473700 -0.000043453520 -1012.86076448075 0.000000256247 -1012.86076497569 -0.000000494939 -1012.86076508784 -0.000000112148 -1012.86076510649 -0.000000018648 -1012.86076510852 -0.000000002037 -1012.86076510866 -0.000000000137 -1012.86076510868 -0.000000000023 -1012.86076510870 -0.000000000012 -1012.86076511 18 1.008594895662e+03 -4.604625575618e+03 1.467107414887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154063. IVT= 139312 IEndB= 139312 NGot= 4160749568 MDV= 3966535706 LenX= 3966535706 LenY= 3966496061 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022943. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.95D-15 1.19D-09 XBig12= 1.55D+03 2.41D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.95D-15 1.19D-09 XBig12= 1.98D+02 2.50D+00. 81 vectors produced by pass 2 Test12= 9.95D-15 1.19D-09 XBig12= 2.01D+00 1.79D-01. 81 vectors produced by pass 3 Test12= 9.95D-15 1.19D-09 XBig12= 2.01D-03 9.53D-03. 67 vectors produced by pass 4 Test12= 9.95D-15 1.19D-09 XBig12= 4.02D-07 6.74D-05. 15 vectors produced by pass 5 Test12= 9.95D-15 1.19D-09 XBig12= 3.48D-11 5.13D-07. 2 vectors produced by pass 6 Test12= 9.95D-15 1.19D-09 XBig12= 5.64D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 408 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.597 1.284 186.107 -0.013 0.012 68.643 867.853 -28.737 484.980 -0.033 0.041 102.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1160.100S Mon May 1 13:31:30 2017 -88.11384 -9.94481 -9.93879 -9.92733 -9.92442 -9.92292 -9.92001 -9.91975 -9.91722 -9.91673 -9.91409 -9.90963 -9.90938 -9.90913 -9.90892 -9.90867 -9.90857 -7.71529 -5.73762 -5.73302 -5.72582 -0.81843 -0.79666 -0.76418 -0.71991 -0.71866 -0.69725 -0.66675 -0.66424 -0.62716 -0.59100 -0.55306 -0.54867 -0.54118 -0.51607 -0.48228 -0.47153 -0.44654 -0.43995 -0.41931 -0.40811 -0.39432 -0.38951 -0.38839 -0.37298 -0.36816 -0.35702 -0.35163 -0.34481 -0.34292 -0.32004 -0.30689 -0.30684 -0.30065 -0.28992 -0.27652 -0.25890 -0.24977 -0.21775 -0.21256 -0.17019 -0.09796 -0.05467 -0.03893 -0.01525 -0.00995 -0.00514 0.03343 0.04404 0.09741 0.09927 0.10055 0.10544 0.11534 0.12344 0.12882 0.13002 0.13053 0.13210 0.14355 0.15929 0.18663 0.19952 0.21181 0.21721 0.22992 0.23465 0.23623 0.24085 0.24894 0.25375 0.27053 0.27339 0.27747 0.28867 0.29884 0.30274 0.30838 0.31797 0.32582 0.32767 0.33061 0.33975 0.34617 0.35397 0.35567 0.36171 0.36877 0.37422 0.37718 0.38174 0.38199 0.38842 0.39676 0.39800 0.40131 0.42046 0.42445 0.43068 0.43559 0.43573 0.44426 0.46316 0.46679 0.47638 0.48044 0.49335 0.50304 0.51108 0.53032 0.54399 0.55354 0.55792 0.56985 0.57483 0.58874 0.59607 0.61715 0.62895 0.65514 0.66921 0.68612 0.69615 0.70429 0.74405 0.76378 0.78243 0.80877 0.82930 0.84991 0.87029 0.89757 0.92375 0.93553 0.96400 0.96805 0.98719 0.99421 0.99959 1.01272 1.01686 1.07479 1.08171 1.09425 1.13473 1.14445 1.15400 1.17261 1.18501 1.24514 1.29263 1.32767 1.36252 1.37857 1.38485 1.39823 1.45859 5.09316 5.12636 5.22325 7.46302 22.24671 22.42468 22.46418 22.49682 22.56489 22.56682 22.59708 22.63636 22.67267 22.68917 22.71824 22.75308 22.75681 22.78079 22.78919 22.79828 191.72808 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 S C C C C C C C C C C C C C C C C H H H H H H H H H H 0.245052 0.414965 0.422694 0.403766 0.404898 0.667177 -0.670061 -0.669355 -0.628563 -0.448784 -0.472141 -0.420974 -0.420932 -0.282414 -0.512654 -0.243091 -0.242866 0.245715 0.246536 0.252868 0.254283 0.240666 0.240777 0.254988 0.261289 0.228036 0.228127 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 C C C C C C C C C C C C C C C C 0.245052 0.414965 0.422694 0.403766 0.404898 0.667177 -0.424346 -0.422819 -0.375696 -0.448784 -0.217858 -0.180308 -0.180155 -0.027426 -0.251365 -0.015055 -0.014738 0.00000 -1.10588421e-01 3.64023888e-01 2.51735228e-05 4.07597478e+02 1.28444112e+00 1.86106633e+02 -1.32979543e-02 1.23002418e-02 6.86430916e+01 -0.0005 0.0007 0.0013 5.4286 6.5274 13.2635 60.1048 90.8854 161.6868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.1045 90.8778 161.6867 164.7670 193.0177 273.0759 292.3446 314.3342 324.3557 387.5079 418.4049 466.0326 472.6820 484.3042 497.0010 539.5957 549.6310 578.4638 623.0020 647.4511 673.0548 703.2427 741.5806 746.9652 749.2414 754.5530 771.2338 792.9769 809.0281 837.9698 849.3318 858.9841 884.8637 901.1674 904.4533 924.4139 944.5915 969.6800 989.4589 995.3724 1011.5108 1087.8298 1122.6881 1169.4595 1173.3218 1191.1911 1200.1688 1250.1043 1268.9077 1278.3092 1288.4621 1306.4156 1353.2872 1396.6344 1416.3611 1428.0653 1436.6808 1447.8729 1469.7472 1525.9886 1551.8556 1561.7558 1591.8325 1625.9207 1637.6528 3114.0667 3117.1620 3117.9314 3123.0933 3128.2046 3137.6167 3141.3724 3160.3939 3172.1628 3230.1364 6.1914 4.7631 6.0652 5.5032 4.5217 8.2671 4.9646 5.8561 4.4465 3.1965 5.0038 2.8022 2.4967 4.1692 8.1567 6.8541 3.4099 7.4164 6.7990 7.3827 2.4060 6.9849 6.0639 1.8880 5.9932 1.4252 2.0170 2.0813 4.5116 3.3494 1.2819 1.3978 1.5232 1.4387 5.4895 1.5786 2.1403 1.4096 1.3493 3.9556 2.3402 1.1296 1.8902 1.2375 1.1884 1.3745 1.6350 1.8316 2.2802 1.9210 1.5546 3.1631 1.9736 3.9366 2.6053 4.4796 7.9705 4.6238 2.8173 5.7833 5.9646 7.7246 6.1691 7.1497 6.7386 1.0908 1.0916 1.0858 1.0884 1.0917 1.0922 1.0952 1.1003 1.0916 1.1001 0.0132 0.0232 0.0934 0.0880 0.0993 0.3632 0.2500 0.3409 0.2756 0.2828 0.5161 0.3586 0.3287 0.5762 1.1871 1.1758 0.6069 1.4622 1.5548 1.8234 0.6422 2.0353 1.9648 0.6207 1.9822 0.4781 0.7068 0.7711 1.7399 1.3857 0.5448 0.6077 0.7027 0.6884 2.6458 0.7948 1.1251 0.7809 0.7783 2.3090 1.4107 0.7876 1.4037 0.9972 0.9639 1.1491 1.3876 1.6865 2.1632 1.8495 1.5206 3.1807 2.1295 4.5242 3.0793 5.3825 9.6930 5.7110 3.5856 7.9346 8.4633 11.1008 9.2102 11.1362 10.6479 6.2321 6.2491 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