Gaussian 09 GINC-KIMIK2154 CBGUSER 000152887 EM64L-G09RevD.01 30-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 304.2364999999998 0 1 AuxInfo=1/0/N:8,19,20,21,22,9,10,15,16,11,12,13,14,17,18,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38SOOO1O1NNCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s2;s3;s2;s3;s1s11;s1s12;s4s6s13;s5s7s14;s11;s12;s13s19;s14s20;s8;s8;s9;s9;s10;s10;s6;s7;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32388.inp" -scrdir="/scratch/" chk=000152887.chk nprocshared=12 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 000152887 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 32 16 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 22 15 16 11 13 12 14 17 18 9 17 29 10 18 30 9 10 23 24 25 26 27 28 15 19 16 20 17 21 18 22 31 32 33 34 21 35 22 36 37 38 1.8197 1.8196 1.3629 1.3665 1.3628 1.3665 1.2294 1.2296 1.452 1.3886 1.0162 1.4519 1.3885 1.0162 1.531 1.5313 1.0964 1.0967 1.0948 1.0955 1.0956 1.0947 1.4793 1.3787 1.4793 1.3786 1.4431 1.3805 1.4431 1.3804 1.095 1.0955 1.0956 1.0949 1.4148 1.0806 1.4148 1.0806 1.0809 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 11 12 9 9 17 10 10 18 9 9 9 10 10 23 6 6 6 8 8 25 7 7 7 8 8 27 2 2 15 3 3 16 2 2 17 3 3 18 1 1 1 11 11 31 1 1 1 12 12 33 4 4 6 5 5 7 11 11 21 12 12 22 13 13 19 14 14 20 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 13 14 17 29 29 18 30 30 10 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 15 19 19 16 20 20 17 21 21 18 22 22 11 31 32 31 32 32 12 33 34 33 34 34 6 13 13 7 14 14 21 35 35 22 36 36 19 37 37 20 38 38 100.5867 107.3511 107.3575 123.2851 117.4448 119.2194 123.2932 117.4422 119.2136 114.0415 109.8675 107.998 109.8594 107.9816 106.8076 112.9565 107.4869 107.9879 110.7511 109.3889 108.1145 112.9588 107.9798 107.4913 109.388 110.7467 108.1214 116.3409 109.9995 133.6378 116.3389 109.9993 133.6403 119.3916 109.6227 130.9852 119.3965 109.618 130.985 112.7133 109.6182 107.2707 111.6508 108.6767 106.6275 112.7194 107.264 109.6153 108.668 111.656 106.6339 123.5529 122.5588 113.8843 123.5463 122.5673 113.8826 106.3746 126.2688 127.3564 106.3741 126.2776 127.3481 106.6504 126.1934 127.1557 106.6495 126.1915 127.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 16 16 16 15 15 15 13 13 11 11 14 14 12 12 17 17 17 29 29 29 9 9 29 29 18 18 18 30 30 30 10 10 30 30 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 2 2 2 19 19 19 2 2 15 15 3 3 3 20 20 20 3 3 16 16 2 2 21 21 2 2 17 17 3 3 22 22 3 3 18 18 11 11 35 35 12 12 36 36 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 15 15 15 16 16 16 11 11 13 13 12 12 14 14 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 22 11 31 32 12 33 34 15 19 17 21 16 20 18 22 8 25 26 8 25 26 4 13 4 13 8 27 28 8 27 28 5 14 5 14 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 31 32 1 31 32 21 35 21 35 1 33 34 1 33 34 22 36 22 36 4 6 4 6 19 37 19 37 5 7 5 7 20 38 20 38 13 37 13 37 14 38 14 38 81.1983 -43.8183 -159.219 -81.2265 159.2023 43.7992 -178.795 -0.2611 -179.7736 0.0012 178.8027 0.2601 179.7664 -0.0034 -76.8451 160.6837 44.2587 100.5412 -21.93 -138.355 -2.6733 176.6067 179.9844 -0.7356 76.8758 -44.2228 -160.654 -100.5034 138.398 21.9668 2.6953 -176.6056 -179.9696 0.7295 -66.3412 54.2868 173.353 57.4883 178.1162 -62.8175 173.6352 -65.7368 53.3294 66.3345 -173.3691 -54.2975 -57.4993 62.7971 -178.1313 -173.6327 -53.3363 65.7353 -118.517 5.3843 122.7174 63.3867 -172.712 -55.3789 0.4095 -179.4485 178.594 -1.264 118.5441 -122.7005 -5.3619 -63.3485 55.4069 172.7455 -0.4057 179.4461 -178.6008 1.251 -179.2901 1.4218 0.991 -178.2971 0.2477 -179.9964 179.9877 -0.2564 179.2838 -1.4075 -1.0034 178.3052 -0.2432 -179.9938 -179.9776 0.2719 -0.3957 179.8515 179.4602 -0.2926 0.3908 -179.8618 -179.459 0.2884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12748 LenP2D= 40646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.51D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00442 0.00745 0.00828 0.01076 0.01194 0.01249 0.01389 0.01495 0.01560 0.01659 0.01712 0.01847 0.01920 0.02045 0.02055 0.02076 0.02094 0.02189 0.02226 0.02324 0.02971 0.03483 0.03941 0.04197 0.04614 0.04806 0.04882 0.05212 0.05362 0.05860 0.06497 0.06965 0.07575 0.08806 0.09036 0.09761 0.09771 0.10425 0.10500 0.11204 0.11558 0.12185 0.12771 0.13381 0.14123 0.15677 0.15962 0.15973 0.15997 0.15998 0.16000 0.16629 0.17581 0.18258 0.22238 0.22341 0.22484 0.22807 0.22815 0.23704 0.23735 0.24184 0.24607 0.24678 0.24921 0.24984 0.25000 0.25187 0.29254 0.29857 0.30315 0.34050 0.34075 0.34176 0.34179 0.34181 0.34193 0.34239 0.34249 0.34253 0.34266 0.34308 0.34829 0.35884 0.35891 0.35919 0.35954 0.36168 0.37238 0.38797 0.38852 0.39856 0.40335 0.43780 0.43944 0.44947 0.44982 0.46504 0.47107 0.47766 0.49553 0.49681 0.50700 0.51215 0.51741 0.88745 0.91301 RFO step: Lambda=-2.92711233D-08. 1 2 0.00126771 0.00000067 0.00000060 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62763 3.62762 2.67318 2.68357 2.67318 2.68357 2.40516 2.40516 2.78185 2.61789 1.92954 2.78184 2.61789 1.92954 2.92745 2.92744 2.08702 2.09540 2.09242 2.08761 2.08761 2.09242 2.80807 2.62951 2.80808 2.62951 2.79609 2.62229 2.79609 2.62229 2.08294 2.08357 2.08357 2.08295 2.72180 2.05623 2.72180 2.05623 2.05471 2.05471 1.80249 1.86441 1.86442 2.11846 2.10297 2.05848 2.11847 2.10296 2.05847 2.01944 1.90784 1.87951 1.90784 1.87951 1.86320 1.99348 1.88983 1.86872 1.92908 1.89323 1.88591 1.99347 1.86872 1.88984 1.89323 1.92908 1.88591 2.03999 1.90152 2.34159 2.03998 1.90152 2.34160 2.07374 1.90635 2.30309 2.07373 1.90635 2.30310 2.03059 1.87907 1.77787 1.93773 1.93529 1.89335 2.03057 1.77788 1.87908 1.93530 1.93771 1.89334 2.15482 2.12057 2.00779 2.15482 2.12057 2.00778 1.87981 2.18976 2.21353 1.87981 2.18976 2.21353 1.87267 2.17704 2.23347 1.87267 2.17704 2.23347 1.50472 -0.68213 -2.67190 -1.50486 2.67175 0.68197 -3.12775 0.00183 3.13492 -0.00401 3.12777 -0.00182 -3.13497 0.00399 -1.45715 2.66865 0.63906 1.59584 -0.56154 -2.59113 -0.08171 3.06426 -3.13689 0.00908 1.45720 -0.63902 -2.66861 -1.59571 2.59126 0.56167 0.08186 -3.06422 3.13695 -0.00913 -1.20848 0.92761 2.99226 0.95379 3.08988 -1.12866 2.97168 -1.17542 0.88923 1.20839 -2.99235 -0.92769 -0.95387 1.12858 -3.08996 -2.97176 -0.88932 1.17533 -1.90631 0.25050 2.35661 1.25112 -2.87526 -0.76915 0.00093 3.12866 3.12759 -0.02787 1.90654 -2.35637 -0.25026 -1.25089 0.76939 2.87550 -0.00093 -3.12865 -3.12759 0.02787 3.11763 -0.02825 -0.02735 3.10996 0.00457 -3.13843 -3.13388 0.00630 -3.11766 0.02833 0.02728 -3.10992 -0.00455 3.13842 3.13394 -0.00627 -0.00340 3.13966 -3.13088 0.01218 0.00338 -3.13965 3.13086 -0.01217 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00005 0.00007 0.00005 0.00007 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00006 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00004 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0.00001 -0.00008 -0.00016 0.00003 -0.00001 -0.00015 -0.00019 -0.00009 -0.00001 0.00008 0.00016 -0.00008 0.00000 -0.00009 -0.00001 0.00007 0.00000 0.00009 0.00001 0.00006 0.00006 -0.00003 0.00004 -0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00010 -0.00003 -0.00003 0.00004 -0.00004 0.00002 0.00004 -0.00004 0.00002 -0.00006 -0.00001 0.00005 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00005 0.00003 -0.00007 0.00005 0.00003 -0.00008 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00014 -0.00003 0.00012 0.00010 -0.00004 0.00001 -0.00013 0.00012 -0.00003 -0.00005 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00122 0.00122 0.00117 -0.00119 -0.00114 -0.00118 -0.00016 -0.00007 -0.00011 0.00002 0.00012 0.00004 0.00015 0.00003 -0.00099 -0.00094 -0.00096 -0.00071 -0.00066 -0.00068 0.00031 0.00046 0.00004 0.00019 0.00098 0.00094 0.00093 0.00069 0.00065 0.00064 -0.00049 -0.00035 -0.00021 -0.00008 0.00007 0.00004 0.00006 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00000 0.00001 0.00003 0.00085 0.00077 0.00081 0.00073 0.00066 0.00070 0.00010 0.00005 0.00020 0.00016 -0.00083 -0.00081 -0.00077 -0.00073 -0.00070 -0.00066 -0.00010 -0.00006 -0.00020 -0.00015 -0.00002 -0.00017 -0.00019 -0.00034 0.00004 -0.00005 0.00019 0.00011 0.00018 0.00005 0.00033 0.00020 -0.00010 0.00003 -0.00024 -0.00011 -0.00008 0.00000 -0.00004 0.00005 0.00012 -0.00001 0.00008 -0.00006 0.00007 0.00007 0.00002 0.00012 0.00002 0.00012 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00003 -0.00006 -0.00003 -0.00011 -0.00002 -0.00010 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00004 0.00006 -0.00006 0.00002 0.00006 -0.00006 0.00002 -0.00011 0.00000 0.00008 0.00000 0.00008 -0.00003 -0.00004 -0.00001 -0.00003 -0.00004 0.00008 0.00003 -0.00003 -0.00003 -0.00001 0.00008 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00006 -0.00002 0.00008 -0.00005 -0.00002 0.00008 -0.00017 -0.00007 0.00013 0.00012 -0.00001 0.00001 -0.00017 0.00012 -0.00007 -0.00002 0.00012 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00132 0.00134 0.00130 -0.00128 -0.00126 -0.00130 -0.00013 -0.00006 -0.00003 -0.00004 0.00009 0.00003 0.00007 0.00010 -0.00097 -0.00089 -0.00091 -0.00068 -0.00060 -0.00062 0.00033 0.00044 0.00005 0.00017 0.00095 0.00089 0.00088 0.00065 0.00059 0.00058 -0.00051 -0.00034 -0.00022 -0.00005 -0.00008 -0.00014 -0.00008 -0.00016 -0.00023 -0.00016 -0.00016 -0.00022 -0.00016 0.00009 0.00009 0.00015 0.00018 0.00017 0.00023 0.00017 0.00017 0.00023 0.00076 0.00063 0.00072 0.00066 0.00053 0.00062 0.00013 0.00010 0.00023 0.00019 -0.00075 -0.00071 -0.00063 -0.00066 -0.00062 -0.00054 -0.00014 -0.00010 -0.00022 -0.00019 -0.00005 -0.00017 -0.00003 -0.00015 0.00012 -0.00004 0.00011 -0.00005 0.00021 0.00004 0.00018 0.00001 -0.00018 0.00002 -0.00015 0.00005 -0.00016 0.00001 -0.00013 0.00004 0.00020 -0.00002 0.00016 -0.00005 3.62771 3.62770 2.67320 2.68368 2.67320 2.68368 2.40515 2.40515 2.78186 2.61788 1.92954 2.78186 2.61788 1.92954 2.92740 2.92740 2.08702 2.09538 2.09241 2.08759 2.08759 2.09241 2.80801 2.62949 2.80802 2.62949 2.79599 2.62227 2.79599 2.62227 2.08291 2.08355 2.08355 2.08291 2.72175 2.05623 2.72175 2.05623 2.05471 2.05471 1.80255 1.86437 1.86437 2.11852 2.10292 2.05850 2.11853 2.10291 2.05850 2.01932 1.90784 1.87959 1.90784 1.87959 1.86317 1.99344 1.88983 1.86869 1.92904 1.89331 1.88594 1.99344 1.86868 1.88983 1.89331 1.92904 1.88594 2.04000 1.90154 2.34156 2.03999 1.90154 2.34157 2.07368 1.90633 2.30317 2.07367 1.90633 2.30318 2.03042 1.87900 1.77799 1.93785 1.93528 1.89336 2.03040 1.77800 1.87901 1.93529 1.93784 1.89335 2.15480 2.12054 2.00784 2.15480 2.12054 2.00783 1.87982 2.18977 2.21350 1.87982 2.18977 2.21350 1.87271 2.17702 2.23346 1.87271 2.17702 2.23346 1.50604 -0.68079 -2.67060 -1.50614 2.67049 0.68067 -3.12789 0.00177 3.13489 -0.00406 3.12786 -0.00179 -3.13490 0.00409 -1.45813 2.66776 0.63815 1.59516 -0.56214 -2.59174 -0.08138 3.06471 -3.13684 0.00925 1.45815 -0.63813 -2.66773 -1.59505 2.59185 0.56225 0.08135 -3.06456 3.13673 -0.00918 -1.20855 0.92747 2.99218 0.95363 3.08965 -1.12882 2.97152 -1.17564 0.88907 1.20848 -2.99226 -0.92755 -0.95369 1.12875 -3.08972 -2.97159 -0.88915 1.17556 -1.90555 0.25113 2.35733 1.25178 -2.87473 -0.76853 0.00106 3.12876 3.12782 -0.02767 1.90579 -2.35708 -0.25089 -1.25155 0.76877 2.87496 -0.00107 -3.12875 -3.12781 0.02769 3.11758 -0.02842 -0.02738 3.10981 0.00470 -3.13846 -3.13377 0.00625 -3.11745 0.02837 0.02745 -3.10991 -0.00473 3.13845 3.13379 -0.00622 -0.00356 3.13967 -3.13101 0.01222 0.00358 -3.13966 3.13102 -0.01222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.006130 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.719713e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 22 15 16 11 13 12 14 17 18 9 17 29 10 18 30 9 10 23 24 25 26 27 28 15 19 16 20 17 21 18 22 31 32 33 34 21 35 22 36 37 38 1.9197 1.9197 1.4146 1.4201 1.4146 1.4201 1.2728 1.2728 1.4721 1.3853 1.0211 1.4721 1.3853 1.0211 1.5491 1.5491 1.1044 1.1088 1.1073 1.1047 1.1047 1.1073 1.486 1.3915 1.486 1.3915 1.4796 1.3877 1.4796 1.3877 1.1022 1.1026 1.1026 1.1022 1.4403 1.0881 1.4403 1.0881 1.0873 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 15 11 12 9 9 17 10 10 18 9 9 9 10 10 23 6 6 6 8 8 25 7 7 7 8 8 27 2 2 15 3 3 16 2 2 17 3 3 18 1 1 1 11 11 31 1 1 1 12 12 33 4 4 6 5 5 7 11 11 21 12 12 22 13 13 19 14 14 20 1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 13 14 17 29 29 18 30 30 10 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 15 19 19 16 20 20 17 21 21 18 22 22 11 31 32 31 32 32 12 33 34 33 34 34 6 13 13 7 14 14 21 35 35 22 36 36 19 37 37 20 38 38 103.2751 106.8231 106.8231 121.379 120.4915 117.9422 121.3794 120.491 117.9419 115.7052 109.311 107.6882 109.3113 107.6882 106.7535 114.2181 108.2794 107.0696 110.5281 108.4738 108.0549 114.2176 107.0696 108.2797 108.4741 110.5281 108.0549 116.883 108.9488 134.1633 116.8824 108.9488 134.1639 118.8164 109.226 131.9574 118.8158 109.2259 131.9581 116.344 107.663 101.8644 111.0236 110.884 108.4807 116.3431 101.865 107.6634 110.8848 111.0229 108.4806 123.4619 121.4994 115.0382 123.4622 121.4997 115.0375 107.7052 125.4638 126.8257 107.7051 125.4638 126.8257 107.2963 124.7354 127.9683 107.2963 124.7354 127.9682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 16 16 16 15 15 15 13 13 11 11 14 14 12 12 17 17 17 29 29 29 9 9 29 29 18 18 18 30 30 30 10 10 30 30 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 2 2 2 19 19 19 2 2 15 15 3 3 3 20 20 20 3 3 16 16 2 2 21 21 2 2 17 17 3 3 22 22 3 3 18 18 11 11 35 35 12 12 36 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 15 15 15 16 16 16 11 11 13 13 12 12 14 14 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 21 21 21 21 22 22 22 11 31 32 12 33 34 15 19 17 21 16 20 18 22 8 25 26 8 25 26 4 13 4 13 8 27 28 8 27 28 5 14 5 14 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 31 32 1 31 32 21 35 21 35 1 33 34 1 33 34 22 36 22 36 4 6 4 6 19 37 19 37 5 7 5 7 20 38 20 38 13 37 13 37 14 38 14 86.214 -39.083 -153.0886 -86.222 153.0798 39.0738 -179.2071 0.105 179.6174 -0.23 179.208 -0.104 -179.6207 0.2285 -83.4888 152.9025 36.6155 91.4351 -32.1736 -148.4606 -4.6816 175.5693 -179.7306 0.5203 83.4913 -36.613 -152.9001 -91.4272 148.4685 32.1814 4.6905 -175.567 179.7341 -0.5233 -69.2407 53.1482 171.4438 54.6481 177.037 -64.6674 170.2647 -67.3464 50.9492 69.2359 -171.4488 -53.153 -54.6527 64.6626 -177.0416 -170.2695 -50.9541 67.3417 -109.2233 14.3527 135.0239 71.6837 -164.7403 -44.0691 0.0531 179.2588 179.1978 -1.5966 109.2365 -135.0099 -14.3388 -71.6706 44.083 164.7541 -0.0532 -179.2584 -179.1978 1.5971 178.627 -1.6185 -1.5668 178.1877 0.262 -179.8186 -179.5582 0.3612 -178.6286 1.6233 1.5628 -178.1853 -0.2606 179.8184 179.5618 -0.3592 -0.1947 179.8894 -179.3864 0.6977 0.1939 -179.8886 179.3851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6.957657 7.571703 7.586106 5.393751 6.330489 6.180459 4.673075 6.798387 7.532322 5.166150 5.439947 6.803828 2.761502 6.589047 0.000000 0.3350605 0.2215170 0.1561097 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 72140 LenC2= 12566 LenP2D= 39527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.22D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1387.86209438679 -1387.43025169369 0.431842693095 -1388.07880736474 -0.648555671052 -1388.16032583039 -0.081518465648 -1388.28831427674 -0.127988446350 -1388.30134313176 -0.013028855022 -1388.30293600620 -0.001592874435 -1388.30312490524 -0.000188899046 -1388.30314897600 -0.000024070757 -1388.30327278807 -0.000123812072 -1388.30327340342 -0.000000615348 -1388.30327452888 -0.000001125458 -1388.30327537046 -0.000000841582 -1388.30327542770 -0.000000057235 -1388.30327542990 -0.000000002208 -1388.30327543065 -0.000000000742 -1388.30327543073 -0.000000000082 -1388.30327543071 0.000000000017 -1388.30327543 18 1.384355962493e+03 -7.361469882747e+03 2.537783180053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755181. IVT= 226106 IEndB= 226106 NGot= 2818572288 MDV= 2242706768 LenX= 2242706768 LenY= 2242638727 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39106926e+00 6.68722342e-04 -2.20131071e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 7 7 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 1 1 1 1 1 1 0.043980600 0.000015418 0.004061457 -0.010077275 -0.009584707 -0.028714015 -0.010125341 0.009636215 -0.028817266 -0.037109612 0.016081882 0.044697618 -0.036961902 -0.016026163 0.044564691 0.007439277 0.004646011 -0.005687249 0.007466119 -0.004611716 -0.005737116 -0.005633788 -0.000127270 -0.000348798 -0.002155727 0.001803280 0.005387801 -0.002235823 -0.001748550 0.005510300 0.026018984 0.002029677 -0.008299555 0.026040495 -0.001956908 -0.008428231 -0.008187557 0.007827539 0.023784827 -0.008220194 -0.007840174 0.023820969 -0.008761777 0.017540297 -0.001749128 -0.008723461 -0.017601815 -0.001714916 0.010062282 -0.016570875 -0.043914558 0.009920846 0.016482370 -0.043759896 0.013180392 0.001933645 0.003132485 0.013152823 -0.002008794 0.003310955 -0.008252688 0.004822054 0.012163422 -0.008187325 -0.004842353 0.012210470 0.001284709 0.000002564 0.004331635 -0.008124116 0.000010226 -0.000401328 -0.002645955 0.000318017 -0.007745481 -0.004985289 0.004513739 0.002365704 -0.004973719 -0.004458959 0.002345330 -0.002653898 -0.000321873 -0.007793676 0.005632251 0.000439738 0.000748488 0.005631351 -0.000432485 0.000744817 -0.004404535 -0.000910754 -0.003749228 0.007850758 0.000977172 -0.001325314 0.007824650 -0.000954075 -0.001340760 -0.004431850 0.000910401 -0.003790275 0.004138549 -0.000269364 0.002101211 0.004141231 0.000272239 0.002093848 -0.003460595 0.000830369 0.002967065 -0.003452891 -0.000826018 0.002973696 0.044697618 0.013684379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.33089294327 -1388.33090475159 -0.000011808322 -1388.33090467692 0.000000074669 -1388.33090487342 -0.000000196503 -1388.33090489625 -0.000000022828 -1388.33090490120 -0.000000004950 -1388.33090490167 -0.000000000473 -1388.33090490182 -0.000000000147 -1388.33090490187 -0.000000000051 -1388.33090490 9 1.382645536687e+03 -7.193425214708e+03 2.454860427656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584755181. IVT= 226106 IEndB= 226106 NGot= 2818572288 MDV= 2242706768 LenX= 2242706768 LenY= 2242638727 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.094827 -18.846138 -18.846133 -18.731466 -18.731464 -14.027853 -14.027851 -10.007506 -10.007504 -9.981620 -9.981618 -9.970451 -9.970448 -9.957382 -9.957370 -9.939076 -9.939064 -9.922849 -9.922845 -9.922599 -9.922597 -9.899529 -7.695027 -5.718835 -5.714021 -5.703511 -1.032002 -1.031544 -0.943824 -0.943075 -0.850501 -0.841747 -0.764637 -0.747974 -0.744611 -0.735339 -0.719113 -0.683018 -0.671628 -0.628220 -0.604258 -0.578457 -0.560807 -0.544869 -0.544707 -0.530075 -0.518962 -0.517564 -0.500135 -0.499481 -0.453359 -0.438319 -0.437718 -0.427266 -0.422049 -0.418535 -0.412023 -0.409009 -0.399453 -0.385915 -0.378832 -0.377455 -0.370418 -0.365513 -0.360149 -0.359810 -0.347380 -0.346627 -0.345361 -0.342100 -0.335422 -0.327384 -0.312053 -0.309952 -0.299081 -0.266664 -0.262733 -0.224264 -0.222751 -0.213149 -0.208537 -0.208324 -0.204946 -0.203503 -0.085780 -0.077502 -0.033542 -0.029730 0.013839 0.019593 0.031786 0.047334 0.055105 0.064619 0.066301 0.067585 0.095462 0.102605 0.102997 0.111147 0.112163 0.116628 0.122262 0.123293 0.126505 0.129424 0.135305 0.139075 0.142578 0.147685 0.152656 0.159217 0.164864 0.175040 0.179224 0.184671 0.202079 0.207247 0.207617 0.219907 0.222723 0.235624 0.242347 0.248314 0.253011 0.256790 0.258266 0.270072 0.271381 0.274478 0.284712 0.289319 0.296786 0.298212 0.305526 0.311243 0.313921 0.322892 0.330503 0.331887 0.337961 0.346337 0.349035 0.354136 0.362787 0.369247 0.371015 0.371866 0.386395 0.387347 0.393532 0.401015 0.403199 0.415466 0.423221 0.434783 0.435597 0.439749 0.448588 0.462078 0.479432 0.482813 0.489323 0.491691 0.510925 0.524129 0.536138 0.545823 0.549431 0.564191 0.580483 0.587174 0.589440 0.601269 0.602143 0.620149 0.631691 0.653843 0.664477 0.691142 0.696422 0.706089 0.731960 0.742259 0.742999 0.749088 0.763744 0.766940 0.783976 0.810052 0.814864 0.824924 0.839587 0.840155 0.868422 0.883210 0.892667 0.902176 0.904963 0.918716 0.928535 0.938915 0.967520 0.968054 0.985627 0.987680 0.997056 1.032911 1.033802 1.058411 1.068087 1.086821 1.100626 1.110324 1.122701 1.130105 1.132053 1.170712 1.179358 1.197539 1.199927 1.241450 1.256644 1.302298 1.323025 1.342256 1.366260 1.384769 1.457056 1.488882 1.675833 1.703374 1.744101 1.782339 5.138809 5.151145 5.243175 7.390357 22.300173 22.318086 22.406206 22.412430 22.486211 22.537189 22.543819 22.576157 22.593831 22.611583 22.629388 22.647280 22.649807 22.723337 22.729910 31.491171 31.492527 41.487757 41.525456 41.567360 41.573262 191.624009 121.096316 29.115452 29.116111 29.117767 29.117786 22.045515 22.045526 15.956802 15.956822 15.956583 15.956630 15.954152 15.954155 15.956050 15.957349 15.958410 15.959803 15.954930 15.955296 15.954331 15.954431 15.957423 18.393773 17.453426 17.461122 17.474608 2.472113 2.477131 2.441362 2.464054 2.073222 2.148599 1.678879 1.814255 1.792236 1.674262 1.569276 1.880453 1.593707 1.663608 1.923228 1.679962 1.645332 1.723557 1.852183 1.539222 1.594705 1.549640 1.407240 1.429673 1.233598 1.284145 1.449156 1.354647 1.545817 1.488155 1.203139 1.324742 1.327709 1.285799 1.398803 1.477245 1.449938 1.511531 1.816948 1.406547 2.011977 1.708244 2.188518 2.018253 2.052675 1.578952 1.537603 1.176330 1.872991 1.517719 1.567738 1.760799 1.755752 1.786487 2.141721 2.215877 2.006782 1.997961 2.002943 2.027900 1.871065 1.839236 1.839679 1.820026 1.481118 1.912274 2.078140 1.317258 2.142589 1.851147 1.665437 1.444891 1.647695 1.460537 1.442550 1.057785 1.245160 1.597176 1.739344 1.517535 1.525898 1.432800 1.200541 1.384093 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3.137972 2.995393 2.951703 3.085299 3.023204 2.826779 2.996405 3.608735 3.606057 5.252002 5.192528 5.306520 5.491518 13.887581 13.837600 13.868035 29.705003 57.408807 57.407395 57.410566 57.409908 57.412687 57.406874 57.407653 57.389019 57.397002 57.391893 57.384905 57.385229 57.379763 57.387659 57.387724 80.075134 80.072227 105.843205 105.841848 105.844177 105.843522 495.172140 1.382645536687D+03 PT6821.900S 2017-08-30T15:53:47.000+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 29 30 31 32 33 34 35 36 37 38 S O O O O N N 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 H H H H H H 0.251999 -0.264873 -0.264853 -0.229276 -0.229399 -0.368826 -0.368700 -0.373651 -0.405299 -0.405342 0.466959 0.467032 0.199633 0.199714 -0.885713 -0.885740 0.125855 0.125828 -0.366117 -0.366192 -0.349985 -0.350052 0.291527 0.208657 0.199092 0.254123 0.254090 0.199136 0.309705 0.309697 0.275421 0.293867 0.293845 0.275462 0.270271 0.270280 0.285915 0.285909 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74109 1.22728 0.97857 1.00790 1.08166 0.85722 1.79741 1.78696 1.80931 0.21189 0.21309 0.20974 0.67534 0.54744 0.83242 0.65032 0.30543 0.89591 1.13238 0.85928 0.95280 0.90614 1.01518 1.21474 1.18951 0.21499 0.43956 0.37919 1.13238 0.85928 0.95280 0.90614 1.01518 1.21474 1.18951 0.21500 0.43955 0.37920 1.13253 0.85918 0.97361 0.86091 1.20251 1.06541 1.10520 0.36059 0.37771 0.32416 1.13253 0.85918 0.97361 0.86091 1.20250 1.06543 1.10519 0.36058 0.37771 0.32416 1.15915 0.83116 0.82403 0.70243 0.96751 1.13011 1.01446 0.13031 0.42302 0.18466 1.15915 0.83116 0.82403 0.70243 0.96752 1.13009 1.01447 0.13032 0.42298 0.18469 1.17430 0.81424 0.72772 0.61438 0.90376 0.83679 0.91926 0.15005 0.02071 0.19615 1.17432 0.81428 0.73290 0.62547 0.76804 0.92912 0.93630 0.08629 0.13042 0.18840 1.17432 0.81428 0.73290 0.62547 0.76806 0.92910 0.93630 0.08631 0.13040 0.18841 1.17448 0.81404 0.77478 0.28756 0.73480 0.86222 0.91502 -0.17435 0.13688 -0.02376 1.17448 0.81404 0.77478 0.28756 0.73480 0.86222 0.91502 -0.17434 0.13684 -0.02371 1.17444 0.81387 0.77407 0.36613 0.87971 0.85705 0.80034 -0.07365 0.16994 0.03339 1.17444 0.81387 0.77407 0.36614 0.87970 0.85706 0.80034 -0.07366 0.16991 0.03342 1.17427 0.81421 0.70752 0.88909 0.90120 0.85329 0.91113 0.19316 0.17877 0.22299 1.17427 0.81421 0.70752 0.88910 0.90117 0.85335 0.91110 0.19314 0.17881 0.22296 1.17447 0.81404 0.78708 0.22934 0.89810 0.78147 0.83249 0.11055 0.15314 0.08415 1.17447 0.81404 0.78708 0.22934 0.89810 0.78148 0.83248 0.11055 0.15313 0.08416 1.17433 0.81420 0.75053 0.52331 0.92896 0.82735 0.88023 0.14709 0.21829 0.10548 1.17433 0.81420 0.75053 0.52331 0.92896 0.82737 0.88022 0.14709 0.21828 0.10550 1.17436 0.81416 0.75552 0.51821 0.89148 0.81684 0.91751 0.03027 0.21923 0.18525 1.17436 0.81416 0.75552 0.51821 0.89148 0.81686 0.91749 0.03028 0.21921 0.18526 0.50870 0.21546 0.51102 0.28224 0.51472 0.28293 0.50882 0.23670 0.50882 0.23670 0.51472 0.28293 0.49433 0.19155 0.49433 0.19155 0.50502 0.22800 0.50473 0.21085 0.50473 0.21085 0.50502 0.22800 0.51019 0.22526 0.51019 0.22526 0.50704 0.20995 0.50704 0.20995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N 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 H H H H H H 0.171020 -0.303782 -0.303786 -0.261809 -0.261808 -0.366840 -0.366837 -0.357375 -0.385532 -0.385542 0.498323 0.498308 0.204697 0.204696 -0.845649 -0.845631 0.135168 0.135171 -0.369781 -0.369776 -0.322824 -0.322825 0.275843 0.206744 0.202348 0.254474 0.254477 0.202352 0.314125 0.314124 0.266986 0.284418 0.284421 0.266982 0.264549 0.264550 0.283012 0.283011 0.00000 1.34917452e+00 2.13354750e-04 -2.08643831e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4293 0.0005 -5.3032 6.3154 -131.5513 -142.2730 -129.1878 -0.0013 14.6730 -0.0017 2.7861 -7.9357 5.1496 -0.0013 14.6730 -0.0017 -116.7514 -0.0173 21.8610 51.4830 0.0246 -30.3382 -9.3825 -0.0006 6.3269 0.0077 -5326.4326 -3430.2102 -824.9156 0.0597 194.2057 -0.0077 -0.1351 82.0214 -0.0922 -1398.9158 -1035.3918 -656.4413 -0.0214 111.9301 0.0234 0 -1388.3309049 4.632E-9 1.599E-5 2.0713969,-5.8999645,3.8285675,-0.0009596,10.908998,-0.0012506 C01 [X(C15H16N2O4S1)] 1.3491745 0.0002134 -2.0864383 @ -0.000016099 0.000000091 0.000019380 0.000006925 -0.000010690 -0.000021517 0.000007217 0.000012992 -0.000019928 0.000024335 -0.000022195 -0.000031824 0.000024494 0.000027979 -0.000028909 0.000003582 -0.000009013 0.000014314 0.000003337 0.000012775 0.000015716 0.000000581 0.000000129 -0.000013735 -0.000010913 -0.000004024 -0.000008217 -0.000010861 0.000004264 -0.000008381 0.000021193 -0.000012901 0.000032286 0.000021217 0.000012403 0.000032144 -0.000047361 0.000019086 0.000019147 -0.000047366 -0.000017570 0.000020170 -0.000014172 0.000014464 -0.000030525 -0.000014133 -0.000014904 -0.000030845 0.000020097 0.000030895 0.000027515 0.000019771 -0.000045468 0.000020645 -0.000020011 0.000012432 -0.000008501 -0.000019847 -0.000013123 -0.000009331 0.000023561 -0.000021991 -0.000009036 0.000023399 0.000024199 -0.000008070 -0.000001343 0.000000016 0.000000508 0.000005626 0.000000129 0.000007515 0.000002832 -0.000000220 0.000006724 0.000002365 -0.000003038 0.000000240 0.000002562 0.000002768 0.000000212 0.000002963 0.000000277 0.000006808 -0.000008570 -0.000008478 -0.000003654 -0.000008534 0.000008917 -0.000003435 0.000006820 -0.000000714 0.000008558 -0.000008239 0.000000034 -0.000004277 -0.000008124 0.000000067 -0.000004180 0.000006913 0.000000627 0.000008582 -0.000003737 0.000001943 0.000001302 -0.000003743 -0.000002174 0.000001177 0.000006642 0.000001071 0.000000734 0.000006619 -0.000001055 0.000000688 304.2364999999998 AuxInfo=1/0/N:8,19,20,21,22,9,10,15,16,11,12,13,14,17,18,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38SOOO1O1NNCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s2;s3;s2;s3;s1s11;s1s12;s4s6s13;s5s7s14;s11;s12;s13s19;s14s20;s8;s8;s9;s9;s10;s10;s6;s7;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000152887 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H16N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2364999999998 0 1 AuxInfo=1/0/N:8,19,20,21,22,9,10,15,16,11,12,13,14,17,18,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38SOOO1O1NNCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s2;s3;s2;s3;s1s11;s1s12;s4s6s13;s5s7s14;s11;s12;s13s19;s14s20;s8;s8;s9;s9;s10;s10;s6;s7;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10673.inp" -scrdir="/scratch/" chk=000152887-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152887 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 32 16 16 16 16 14 14 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 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000054 0.000017 0.101753 0.028003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.5883369916 260 604 260 84 84 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8,19,20,21,22,9,10,15,16,11,12,13,14,17,18,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38SOOO1O1NNCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s2;s3;s2;s3;s1s11;s1s12;s4s6s13;s5s7s14;s11;s12;s13s19;s14s20;s8;s8;s9;s9;s10;s10;s6;s7;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.853044 0.000000 3.853143 3.457215 0.000000 7.240807 3.664620 5.609318 0.000000 7.240867 5.609480 3.664616 5.216897 0.000000 6.378479 2.750665 4.291674 2.341671 4.675612 0.000000 6.378610 4.291915 2.750639 4.675561 2.341675 3.139352 0.000000 8.128907 4.994942 4.994835 3.491354 3.491476 2.537287 2.537277 0.000000 7.735683 4.214214 5.179517 2.861827 4.677151 1.472091 3.225242 1.549137 0.000000 7.735798 5.179749 4.214178 4.677067 2.861846 3.225297 1.472088 1.549136 2.623253 0.000000 2.902566 1.414585 3.950623 4.678775 6.513303 4.145369 5.435104 6.344458 5.613978 6.468534 0.000000 2.902550 3.950457 1.414584 6.513105 4.678778 5.434811 4.145344 6.344344 6.468275 5.613944 3.935457 0.000000 4.933836 1.420083 4.205751 2.403566 5.424611 2.417323 4.480517 4.570343 3.801818 5.132820 2.276063 4.797871 0.000000 4.933885 4.205803 1.420083 5.424515 2.403568 4.480386 2.417315 4.570325 5.132711 3.801811 4.798026 2.276063 4.533106 0.000000 1.919662 2.471861 4.064334 6.055240 7.236906 5.137824 5.987490 7.272647 6.562770 7.139270 1.485966 3.749099 3.666697 5.205032 0.000000 1.919656 4.064065 2.471854 7.236646 6.055238 5.987112 5.137785 7.272469 7.138916 6.562713 3.749019 1.485970 5.204805 3.666696 3.010411 0.000000 6.191988 2.496300 4.605814 1.272756 4.922295 1.385328 3.940108 3.319415 2.491972 4.192684 3.672875 5.526674 1.479630 4.672725 4.951139 6.128486 0.000000 6.192060 4.605947 2.496291 4.922205 1.272757 3.940056 1.385328 3.319432 4.192639 2.491976 5.526869 3.672869 4.672770 1.479628 6.128762 4.951126 4.333732 0.000000 3.716806 2.283771 4.837563 4.430004 6.860608 4.621049 6.153785 6.750218 6.053111 7.102126 1.391479 4.757913 2.277839 5.388353 2.650557 4.781305 3.741222 6.065799 0.000000 3.716693 4.837404 2.283771 6.860457 4.430016 6.153553 4.621035 6.750165 7.101945 6.053098 4.757863 1.391479 5.388212 2.277839 4.781296 2.650566 6.065654 3.741223 5.260198 0.000000 4.888077 2.289110 4.971392 3.072986 6.231422 3.767162 5.645906 5.771998 5.084813 6.374379 2.286861 5.234303 1.387655 5.240311 3.761764 5.577456 2.619228 5.592192 1.440315 5.630708 0.000000 4.888032 4.971354 2.289110 6.231341 3.073002 5.645770 3.767157 5.772008 6.374291 5.084817 5.234354 2.286861 5.240263 1.387655 5.577552 3.761768 5.592140 2.619234 5.630775 1.440315 5.633008 0.000000 7.983481 4.923957 4.923894 3.008557 3.008741 2.758793 2.758820 1.104404 2.179699 2.179702 6.172580 6.172510 4.283735 4.283763 7.229745 7.229611 3.075839 3.075896 6.384893 6.384888 5.317032 5.317095 0.000000 9.233560 6.042662 6.042575 4.156365 4.156521 3.451633 3.451631 1.108839 2.161753 2.161752 7.405988 7.405899 5.551505 5.551515 8.346201 8.346039 4.204293 4.204338 7.771909 7.771891 6.723157 6.723205 1.776296 0.000000 8.056168 4.645619 5.534814 3.853561 5.339733 2.101328 3.554845 2.197466 1.107263 2.845368 6.053474 6.851916 4.498181 5.666081 6.820578 7.375688 3.342675 4.745816 6.667096 7.630477 5.837815 6.987945 3.102000 2.553427 0.000000 8.445331 4.740857 6.115974 2.533759 5.380593 2.083786 4.230827 2.169053 1.104716 3.542506 6.082388 7.347777 4.055512 6.001992 7.164445 8.020445 2.616832 5.056068 6.320081 7.915784 5.191980 7.161268 2.525313 2.412321 1.790152 0.000000 8.445444 6.116165 4.740855 5.380434 2.533722 4.230852 2.083783 2.169054 3.542514 1.104717 7.347997 6.082394 6.002040 4.055512 8.020785 7.164445 5.056058 2.616825 7.915905 6.320093 7.161279 5.191988 2.525287 2.412353 3.809868 4.318676 0.000000 8.056356 5.535146 4.645605 5.339721 3.853545 3.554980 2.101329 2.197465 2.845402 1.107263 6.852280 6.053459 5.666281 4.498175 7.376154 6.820549 4.745932 3.342673 7.630759 6.667087 6.988127 5.837810 3.102004 2.553393 2.618955 3.809861 1.790153 0.000000 5.693054 2.290235 3.718688 3.230899 4.836625 1.021069 2.972878 3.118740 2.176010 3.353983 3.693347 4.838500 2.528336 4.200941 4.452078 5.224328 2.070591 3.879203 4.455937 5.737171 3.909231 5.410018 3.464973 4.079045 2.403618 2.971529 4.422004 3.504471 0.000000 5.693208 3.718935 2.290197 4.836549 3.230899 2.972802 1.021069 3.118668 3.353832 2.176002 4.838821 3.693306 4.201062 2.528320 5.224745 4.452022 3.879212 2.070588 5.737430 4.455905 5.410167 3.909212 3.464940 4.078979 3.504223 4.421877 2.971545 2.403639 2.483059 0.000000 2.486780 2.547717 3.900578 6.196507 7.180619 4.881015 5.634462 6.977256 6.219888 6.731115 2.144352 3.811520 3.926317 5.182122 1.102248 2.968160 4.991637 5.987690 3.487680 5.043362 4.361751 5.765222 7.098572 8.020911 6.310948 6.909629 7.657831 6.814631 4.046561 4.758300 0.000000 2.402311 3.291742 5.157733 6.727493 8.309685 5.959586 7.059377 8.220051 7.398363 8.167039 2.142867 4.747477 4.345154 6.289134 1.102578 3.865720 5.686780 7.218284 2.948504 5.716719 4.213660 6.591111 8.177783 9.274786 7.626827 7.915929 9.075168 8.373462 5.308930 6.285697 1.789162 0.000000 2.402316 5.157472 3.291677 8.309453 6.727464 7.058967 5.959459 8.219829 8.166634 7.398221 4.747423 2.142879 6.288943 4.345127 3.865692 1.102579 7.218023 5.686726 5.716802 2.948588 6.591087 4.213695 8.177640 9.274578 8.372906 9.074795 7.915858 7.626673 6.285228 5.308763 3.834792 4.560176 0.000000 2.486781 3.900136 2.547663 7.180150 6.196463 5.633892 4.880913 6.976940 6.730577 6.219758 3.811297 2.144347 5.181703 3.926285 2.968098 1.102247 5.987208 4.991580 5.043204 3.487696 5.764935 4.361746 7.098293 8.020612 6.813984 7.657276 6.909593 6.310864 4.757696 4.046434 2.522858 3.834830 1.789161 0.000000 3.821382 3.332829 5.603259 5.339258 7.689125 5.702371 7.137294 7.792775 7.125088 8.134003 2.208417 5.288835 3.331252 6.139984 3.063465 5.201070 4.768117 6.940258 1.088110 5.661462 2.266543 6.180080 7.371299 8.810841 7.751391 7.353674 8.911817 8.686483 5.539817 6.727726 4.062787 3.057866 6.009349 5.595601 0.000000 3.821171 5.603035 3.332828 7.688962 5.339274 7.137046 5.702357 7.792724 8.133816 7.125077 5.288693 2.208416 6.139799 3.331253 5.200940 3.063478 6.940091 4.768120 5.661383 1.088110 6.179961 2.266544 7.371295 8.810828 8.686194 8.911691 7.353691 7.751384 6.727443 5.539785 5.595634 6.009117 3.058016 4.062824 5.868167 0.000000 5.825054 3.334266 5.822132 2.995907 6.584084 4.326012 6.276961 6.097294 5.477254 6.876430 3.343291 6.091658 2.197094 5.890351 4.797241 6.545903 3.003568 6.129981 2.276777 6.312142 1.087308 6.188572 5.509145 6.957546 6.330488 5.393738 7.586032 7.571812 4.673085 6.180556 5.439946 5.166098 7.532346 6.798120 2.761502 6.803747 0.000000 5.824979 5.822108 3.334266 6.584047 2.995934 6.276881 4.326017 6.097358 6.876412 5.477276 6.091692 3.343290 5.890323 2.197094 6.545970 4.797246 6.129973 3.003580 6.312184 2.276775 6.188567 1.087307 5.509268 6.957658 7.571702 7.586106 5.393751 6.330489 6.180459 4.673075 6.798387 7.532321 5.166150 5.439947 6.803827 2.761502 6.589047 0.000000 C15H16N2O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8,19,20,21,22,9,10,15,16,11,12,13,14,17,18,6,7,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:38SOOO1O1NNCCCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s7s8;s2;s3;s2;s3;s1s11;s1s12;s4s6s13;s5s7s14;s11;s12;s13s19;s14s20;s8;s8;s9;s9;s10;s10;s6;s7;s15;s15;s16;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3350605 0.2215170 0.1561097 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= 14196 NPrTT= 72140 LenC2= 12566 LenP2D= 39525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.22D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1387.89720965472 -1386.69530303936 1.201906615363 -1387.65516511097 -0.959862071611 -1388.26311750365 -0.607952392683 -1388.29822634621 -0.035108842552 -1388.32753389649 -0.029307550280 -1388.33048823309 -0.002954336605 -1388.33077103841 -0.000282805323 -1388.33085745371 -0.000086415293 -1388.33087127863 -0.000013824920 -1388.33090132274 -0.000030044114 -1388.33090191330 -0.000000590556 -1388.33090228061 -0.000000367317 -1388.33090248416 -0.000000203550 -1388.33090253746 -0.000000053299 -1388.33090253904 -0.000000001574 -1388.33090253917 -0.000000000130 -1388.33090253928 -0.000000000110 -1388.33090253928 -0.000000000006 -1388.33090254 19 1.382645528716e+03 -7.193425223491e+03 2.454860455244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540389. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 6.66D+02 1.17D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.42D+02 2.67D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 9.49D-01 8.43D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 7.12D-04 2.34D-03. 89 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.39D-07 2.40D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.23D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.73D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.771 -0.003 179.299 1.098 0.001 166.766 534.670 -0.010 292.197 -20.082 0.004 374.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4087.400S 2017-08-30T16:12:49.000+02:00 -88.09483 -18.84614 -18.84613 -18.73146 -18.73146 -14.02785 -14.02785 -10.00750 -10.00750 -9.98162 -9.98162 -9.97045 -9.97045 -9.95738 -9.95737 -9.93908 -9.93906 -9.92285 -9.92285 -9.92260 -9.92260 -9.89953 -7.69503 -5.71884 -5.71402 -5.70351 -1.03200 -1.03154 -0.94382 -0.94307 -0.85050 -0.84175 -0.76464 -0.74797 -0.74461 -0.73534 -0.71911 -0.68302 -0.67163 -0.62822 -0.60426 -0.57846 -0.56081 -0.54487 -0.54471 -0.53008 -0.51896 -0.51756 -0.50013 -0.49948 -0.45336 -0.43832 -0.43772 -0.42727 -0.42205 -0.41854 -0.41202 -0.40901 -0.39945 -0.38592 -0.37883 -0.37746 -0.37042 -0.36551 -0.36015 -0.35981 -0.34738 -0.34663 -0.34536 -0.34210 -0.33542 -0.32738 -0.31205 -0.30995 -0.29908 -0.26666 -0.26273 -0.22426 -0.22275 -0.21315 -0.20854 -0.20832 -0.20495 -0.20350 -0.08578 -0.07750 -0.03354 -0.02973 0.01384 0.01959 0.03179 0.04733 0.05511 0.06462 0.06630 0.06759 0.09546 0.10260 0.10300 0.11115 0.11216 0.11663 0.12226 0.12329 0.12651 0.12942 0.13531 0.13907 0.14258 0.14768 0.15266 0.15922 0.16486 0.17504 0.17922 0.18467 0.20208 0.20725 0.20761 0.21992 0.22272 0.23563 0.24234 0.24831 0.25301 0.25679 0.25826 0.27007 0.27138 0.27448 0.28471 0.28931 0.29678 0.29821 0.30552 0.31124 0.31392 0.32289 0.33050 0.33190 0.33796 0.34634 0.34903 0.35414 0.36278 0.36924 0.37102 0.37186 0.38640 0.38734 0.39352 0.40101 0.40320 0.41546 0.42321 0.43479 0.43560 0.43975 0.44859 0.46208 0.47943 0.48281 0.48933 0.49168 0.51092 0.52413 0.53614 0.54583 0.54944 0.56419 0.58049 0.58717 0.58943 0.60128 0.60215 0.62015 0.63169 0.65385 0.66448 0.69114 0.69642 0.70611 0.73196 0.74226 0.74301 0.74909 0.76375 0.76694 0.78398 0.81005 0.81486 0.82493 0.83959 0.84016 0.86842 0.88321 0.89267 0.90218 0.90496 0.91872 0.92854 0.93891 0.96752 0.96806 0.98564 0.98768 0.99705 1.03291 1.03380 1.05842 1.06809 1.08682 1.10062 1.11033 1.12270 1.13011 1.13205 1.17071 1.17935 1.19754 1.19993 1.24145 1.25665 1.30229 1.32303 1.34226 1.36626 1.38477 1.45706 1.48888 1.67583 1.70337 1.74410 1.78234 5.13881 5.15115 5.24318 7.39036 22.30017 22.31809 22.40621 22.41243 22.48621 22.53719 22.54382 22.57616 22.59383 22.61158 22.62939 22.64728 22.64981 22.72334 22.72991 31.49117 31.49253 41.48776 41.52546 41.56736 41.57326 191.62401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O N N 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 H H H H H H 0.171021 -0.303776 -0.303781 -0.261815 -0.261815 -0.366849 -0.366845 -0.357385 -0.385518 -0.385528 0.498275 0.498259 0.204688 0.204688 -0.845612 -0.845595 0.135195 0.135197 -0.369768 -0.369763 -0.322834 -0.322836 0.275841 0.206745 0.202343 0.254473 0.254476 0.202347 0.314130 0.314129 0.266981 0.284417 0.284420 0.266977 0.264549 0.264550 0.283010 0.283009 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C C C C C C C C C 0.171021 -0.303776 -0.303781 -0.261815 -0.261815 -0.052719 -0.052717 0.125202 0.071298 0.071295 0.498275 0.498259 0.204688 0.204688 -0.294214 -0.294198 0.135195 0.135197 -0.105219 -0.105213 -0.039824 -0.039827 0.00000 1.39165536e+00 1.00812784e-04 -2.05841006e+00 2.82771330e+02 -3.06696902e-03 1.79299192e+02 1.09750819e+00 9.62018565e-04 1.66765789e+02 -7.3119 -5.6606 -0.0009 -0.0006 -0.0003 6.1316 13.2139 24.2593 26.1023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7356 23.6658 26.0604 50.0741 67.1515 94.3251 99.1092 118.2614 122.9081 151.1706 171.4652 183.2795 202.2191 239.9403 258.4797 293.0146 295.2505 314.0371 319.1334 333.0843 341.4807 389.6535 427.4970 479.2420 488.6384 491.5328 501.8856 555.6279 578.2898 590.4394 590.6153 636.4556 673.8304 683.4141 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