Gaussian 09 GINC-KIMIK2109 CBGUSER 000005733 EM64L-G09RevD.01 14-Apr-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 277.61839999999984 0 1 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16727.inp" -scrdir="/scratch/" chk=000005733.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005733 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 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 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 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 11 15 34 15 6 7 12 8 11 9 10 9 13 21 15 22 23 14 24 25 26 27 28 29 16 17 18 30 19 31 20 32 20 33 1.7206 1.2425 1.3566 0.9809 1.2248 1.3449 1.3706 1.4478 1.3495 1.4785 1.3774 1.4776 1.4168 1.477 1.0818 1.515 1.0941 1.0962 1.4544 1.0931 1.0913 1.0928 1.0949 1.095 1.0948 1.395 1.3948 1.3948 1.0857 1.3948 1.0868 1.3949 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 7 7 7 15 15 22 2 2 6 5 5 5 24 24 25 8 8 8 27 27 28 11 11 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 7 12 12 8 11 11 9 10 10 9 13 13 8 21 21 15 22 23 22 23 23 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 4 10 10 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 111.9046 107.9432 126.8272 125.2296 111.0246 122.6462 126.3293 107.836 122.3102 129.8538 105.8181 128.3527 125.8292 107.3782 125.5684 127.0534 110.1059 112.289 109.5896 108.9138 107.8259 107.9929 121.3898 117.4828 121.1223 108.2571 110.7823 108.6872 109.3146 110.8213 108.9776 110.761 111.4124 110.5796 107.7437 108.3688 107.8499 120.0091 119.9992 119.9917 123.1518 112.9875 123.8205 120.009 122.6043 117.3866 120.0036 121.6863 118.3101 119.9937 119.2322 120.7742 120.0055 119.213 120.7814 120.0052 119.9983 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 7 7 12 12 6 6 12 12 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 10 10 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 7 7 22 22 23 23 2 2 6 6 11 11 17 17 11 11 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 10 8 11 8 11 9 10 9 10 24 25 26 24 25 26 9 13 9 13 2 14 2 14 8 21 8 21 15 22 23 15 22 23 7 21 7 21 27 28 29 27 28 29 3 4 3 4 3 4 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 18 0.8238 178.5971 -0.0151 -179.985 179.996 0.0261 0.0174 -179.9928 -179.9935 -0.0037 -113.938 5.9113 125.6174 66.0749 -174.0758 -54.3697 0.0067 -179.9682 179.9751 0.0003 90.8079 -90.0343 -89.1571 90.0006 -0.0133 -179.9709 179.9979 0.0404 90.0069 -31.534 -151.5494 -90.0057 148.4533 28.438 0.0043 179.961 179.9799 -0.0633 54.8829 174.7999 -65.2708 -125.0872 -5.1703 114.759 177.5659 -4.678 -58.9039 118.8521 58.0439 -124.2 179.191 -0.8088 0.0014 -179.9983 -179.9857 0.1103 0.014 -179.89 179.9935 -0.0299 -0.0062 179.9703 -0.0081 -179.9676 179.9009 -0.0586 -0.0076 179.9801 -179.9849 0.0027 -179.9272 -0.0057 0.0317 179.9531 179.935 0.0136 -0.0524 -179.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10146 LenP2D= 32732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.05D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00093 0.00322 0.00548 0.00955 0.01176 0.01657 0.01745 0.01785 0.01915 0.02091 0.02155 0.02156 0.02157 0.02158 0.02159 0.02163 0.02179 0.02239 0.02321 0.02784 0.03794 0.03938 0.04430 0.05094 0.05272 0.06420 0.07225 0.07322 0.07596 0.07721 0.10323 0.13992 0.14778 0.15754 0.15894 0.15970 0.15993 0.15997 0.15999 0.16038 0.16066 0.16116 0.16242 0.16394 0.20018 0.22010 0.22051 0.23271 0.23632 0.23850 0.24490 0.24857 0.24956 0.25026 0.25098 0.25392 0.26423 0.27679 0.28039 0.30892 0.31315 0.34047 0.34105 0.34236 0.34248 0.34332 0.34373 0.34523 0.34717 0.34867 0.35148 0.35164 0.35194 0.35411 0.35732 0.35993 0.36181 0.38103 0.39386 0.39981 0.42285 0.42487 0.43514 0.45561 0.46420 0.46501 0.46840 0.47767 0.49558 0.51011 0.51867 0.55267 0.58394 0.83225 0.93924 RFO step: Lambda=-9.41256851D-09. 1 2 0.00075052 0.00000044 0.00000034 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.44455 2.42431 2.65051 1.88200 2.35754 2.67942 2.62332 2.78978 2.69940 2.77947 2.66047 2.83524 2.69504 2.85592 2.05909 2.88807 2.09589 2.08486 2.84388 2.08577 2.07565 2.08563 2.08281 2.08712 2.09078 2.68185 2.68365 2.66731 2.06920 2.66225 2.06872 2.66219 2.06679 2.66584 2.06679 1.90942 1.90157 2.19853 2.17383 1.87677 2.13298 2.26537 1.88945 2.15835 2.23538 1.86241 2.24849 2.16882 1.89373 2.18840 2.20082 2.00037 1.95970 1.91257 1.86286 1.87805 1.84183 2.13301 2.07010 2.07992 1.91352 1.89663 1.92518 1.89441 1.90137 1.93244 1.96172 1.91947 1.95597 1.88427 1.86772 1.87076 2.13058 2.06841 2.08006 2.13481 1.91742 2.23084 2.10669 2.08846 2.08774 2.10923 2.06949 2.10440 2.07033 2.11043 2.10239 2.06876 2.11275 2.10165 2.07576 2.07646 2.13093 -0.00593 3.12091 -0.03646 -3.05423 -3.03708 0.22834 0.03938 -3.09868 3.04245 -0.09560 -2.54616 -0.47820 1.64323 0.75749 2.82545 -1.33631 0.01925 -3.03480 3.02441 -0.02964 0.47869 -2.64323 -2.50901 0.65226 -0.02707 3.09217 3.11079 -0.05316 1.28892 -0.84046 -2.88124 -1.84841 2.30540 0.26462 0.00446 -3.11458 3.06354 -0.05550 0.44116 2.54100 -1.66315 -2.59892 -0.49908 1.57995 2.91358 -0.24380 -1.18835 1.93746 0.78168 -2.37570 -2.54064 0.50252 0.58199 -2.65804 3.05575 -0.05962 0.01323 -3.10214 -3.07419 0.05514 -0.02812 3.10121 0.00832 -3.12543 3.12370 -0.01005 0.02080 -3.12790 -3.10829 0.02619 3.13426 -0.01596 -0.01513 3.11783 3.13448 0.00153 -0.00005 -3.13301 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00008 -0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00001 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00009 -0.00008 -0.00005 -0.00008 0.00002 0.00006 -0.00002 -0.00002 0.00000 -0.00007 0.00014 -0.00005 -0.00003 0.00001 -0.00003 -0.00006 0.00004 0.00008 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00010 0.00024 -0.00012 0.00009 0.00017 0.00038 0.00012 0.00008 -0.00016 -0.00019 0.00024 0.00014 0.00007 0.00056 0.00047 0.00040 0.00008 0.00018 -0.00016 -0.00006 0.00003 0.00020 0.00029 0.00046 -0.00007 -0.00008 -0.00003 -0.00005 -0.00010 -0.00026 -0.00020 -0.00014 -0.00030 -0.00024 -0.00001 0.00001 -0.00010 -0.00008 -0.00039 -0.00048 -0.00040 -0.00028 -0.00037 -0.00029 0.00101 0.00115 0.00112 0.00127 0.00108 0.00122 -0.00053 -0.00048 -0.00070 -0.00065 0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00003 -0.00002 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00007 0.00015 0.00009 0.00017 0.00012 -0.00012 -0.00017 -0.00014 -0.00019 0.00034 0.00030 0.00034 0.00036 0.00033 0.00036 -0.00012 0.00004 -0.00006 0.00010 -0.00007 -0.00014 -0.00014 -0.00021 0.00004 -0.00002 0.00009 0.00003 -0.00017 -0.00024 -0.00023 -0.00023 -0.00030 -0.00029 0.00005 0.00011 -0.00011 -0.00005 0.00039 0.00037 0.00038 0.00058 0.00056 0.00057 0.00066 0.00070 0.00073 0.00077 0.00073 0.00077 0.00016 0.00014 0.00022 0.00021 0.00002 0.00007 0.00004 0.00009 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00006 0.00004 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00003 0.00004 -0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00005 -0.00009 -0.00001 -0.00008 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00005 0.00005 -0.00007 0.00012 -0.00011 -0.00004 -0.00012 0.00001 0.00010 -0.00002 0.00002 -0.00001 -0.00011 0.00015 -0.00003 -0.00006 -0.00001 0.00002 -0.00005 0.00003 0.00006 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00014 0.00031 0.00003 0.00018 0.00035 0.00050 0.00000 -0.00008 -0.00030 -0.00038 0.00057 0.00044 0.00041 0.00093 0.00079 0.00076 -0.00004 0.00022 -0.00022 0.00004 -0.00004 0.00006 0.00015 0.00026 -0.00002 -0.00010 0.00006 -0.00002 -0.00027 -0.00050 -0.00043 -0.00036 -0.00060 -0.00053 0.00004 0.00012 -0.00020 -0.00012 0.00000 -0.00011 -0.00002 0.00030 0.00019 0.00028 0.00167 0.00185 0.00185 0.00203 0.00181 0.00199 -0.00038 -0.00034 -0.00048 -0.00045 0.00006 0.00013 0.00002 0.00009 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00010 -0.00009 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 3.44451 2.42438 2.65055 1.88200 2.35753 2.67945 2.62332 2.78979 2.69939 2.77943 2.66046 2.83524 2.69504 2.85595 2.05908 2.88803 2.09587 2.08489 2.84382 2.08576 2.07565 2.08562 2.08282 2.08711 2.09074 2.68188 2.68366 2.66730 2.06920 2.66223 2.06871 2.66219 2.06679 2.66584 2.06679 1.90939 1.90157 2.19858 2.17374 1.87676 2.13290 2.26544 1.88945 2.15832 2.23541 1.86242 2.24849 2.16879 1.89372 2.18842 2.20080 2.00041 1.95975 1.91250 1.86298 1.87794 1.84179 2.13289 2.07011 2.08002 1.91350 1.89665 1.92516 1.89429 1.90153 1.93242 1.96166 1.91947 1.95599 1.88422 1.86775 1.87082 2.13063 2.06839 2.08004 2.13478 1.91741 2.23089 2.10670 2.08844 2.08774 2.10924 2.06944 2.10444 2.07033 2.11044 2.10239 2.06877 2.11277 2.10162 2.07576 2.07646 2.13093 -0.00579 3.12122 -0.03643 -3.05405 -3.03673 0.22883 0.03938 -3.09876 3.04215 -0.09599 -2.54559 -0.47776 1.64363 0.75842 2.82625 -1.33554 0.01920 -3.03458 3.02418 -0.02960 0.47865 -2.64317 -2.50886 0.65251 -0.02709 3.09207 3.11085 -0.05318 1.28865 -0.84096 -2.88167 -1.84877 2.30480 0.26409 0.00450 -3.11446 3.06334 -0.05562 0.44116 2.54089 -1.66317 -2.59863 -0.49890 1.58023 2.91524 -0.24195 -1.18649 1.93950 0.78348 -2.37371 -2.54102 0.50217 0.58151 -2.65849 3.05581 -0.05949 0.01326 -3.10204 -3.07422 0.05514 -0.02812 3.10124 0.00829 -3.12545 3.12360 -0.01014 0.02077 -3.12790 -3.10834 0.02618 3.13429 -0.01596 -0.01512 3.11782 3.13449 0.00155 -0.00008 -3.13302 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004946 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.763722e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 11 15 34 15 6 7 12 8 11 9 10 9 13 21 15 22 23 14 24 25 26 27 28 29 16 17 18 30 19 31 20 32 20 33 1.8228 1.2829 1.4026 0.9959 1.2476 1.4179 1.3882 1.4763 1.4285 1.4708 1.4079 1.5003 1.4262 1.5113 1.0896 1.5283 1.1091 1.1033 1.5049 1.1037 1.0984 1.1037 1.1022 1.1045 1.1064 1.4192 1.4201 1.4115 1.095 1.4088 1.0947 1.4088 1.0937 1.4107 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 7 5 5 8 5 5 9 6 6 9 7 7 8 7 7 7 15 15 22 2 2 6 5 5 5 24 24 25 8 8 8 27 27 28 11 11 16 3 3 4 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 7 12 12 8 11 11 9 10 10 9 13 13 8 21 21 15 22 23 22 23 23 6 14 14 24 25 26 25 26 26 27 28 29 28 29 29 16 17 17 4 10 10 18 30 30 19 31 31 20 32 32 20 33 33 18 19 19 109.4016 108.9521 125.9664 124.5515 107.531 122.2105 129.7963 108.2575 123.6644 128.0778 106.7084 128.829 124.2642 108.5027 125.3861 126.0975 114.6125 112.2827 109.5823 106.734 107.6042 105.5293 122.2122 118.6081 119.1704 109.6366 108.669 110.3044 108.5415 108.9407 110.7209 112.3983 109.9778 112.0689 107.9608 107.0123 107.1864 122.0733 118.511 119.1789 122.3156 109.8603 127.8178 120.7046 119.6598 119.6187 120.85 118.5731 120.5731 118.6214 120.9188 120.4583 118.5311 121.0517 120.4159 118.9321 118.9726 122.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 7 7 12 12 6 6 12 12 6 6 6 7 7 7 5 5 11 11 5 5 8 8 5 5 10 10 5 5 5 9 9 9 6 6 13 13 6 6 6 9 9 9 7 7 22 22 23 23 2 2 6 6 11 11 17 17 11 11 16 16 14 14 30 30 14 14 31 31 16 16 32 32 17 17 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 6 6 6 6 7 7 7 7 12 12 12 12 12 12 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 10 8 11 8 11 9 10 9 10 24 25 26 24 25 26 9 13 9 13 2 14 2 14 8 21 8 21 15 22 23 15 22 23 7 21 7 21 27 28 29 27 28 29 3 4 3 4 3 4 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 1 19 1 19 1 18 1 -0.3399 178.8149 -2.0892 -174.9946 -174.0119 13.0827 2.2563 -177.5411 174.3197 -5.4777 -145.8843 -27.3989 94.1499 43.4011 161.8865 -76.5647 1.1027 -173.881 173.2857 -1.698 27.4269 -151.4457 -143.7559 37.3716 -1.551 177.1684 178.2349 -3.0457 73.8496 -48.1546 -165.0827 -105.906 132.0898 15.1616 0.2556 -178.4523 175.5279 -3.18 25.2766 145.5886 -95.2913 -148.9074 -28.5954 90.5247 166.9358 -13.9684 -68.0873 111.0085 44.7867 -136.1175 -145.5679 28.7921 33.3455 -152.2945 175.0818 -3.4158 0.7583 -177.7393 -176.1381 3.1596 -1.6114 177.6863 0.4767 -179.0741 178.9749 -0.5759 1.1915 -179.2155 -178.0921 1.5009 179.5801 -0.9145 -0.867 178.6384 179.5926 0.0874 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.61839999999984 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.630356 0.000000 10.252327 7.759938 0.000000 8.147164 6.374342 2.271012 0.000000 7.437428 3.251189 4.514056 3.320240 0.000000 6.847103 2.375575 5.658586 4.166415 1.344877 0.000000 8.392102 4.382847 3.669256 2.731503 1.370587 2.196117 0.000000 7.483377 3.290818 5.759671 4.269628 2.220845 1.349512 2.251715 0.000000 8.435816 4.419834 4.600688 3.434314 2.220830 2.207014 1.377366 1.416814 0.000000 9.406952 5.659767 2.395940 2.420877 2.495331 3.608482 1.477586 3.705508 2.586272 0.000000 5.964806 1.242462 6.901468 5.311751 2.477906 1.478518 3.615856 2.524144 3.653080 4.946595 0.000000 7.423867 3.589442 4.603925 3.710997 1.447824 2.497828 2.502816 3.622516 3.622659 2.996275 3.011523 0.000000 7.556406 3.712311 7.071708 5.483593 3.657810 2.544839 3.682541 1.476977 2.576572 5.092683 3.142060 5.003685 0.000000 4.510440 2.307961 7.421963 5.564101 3.401537 2.554219 4.527503 3.451277 4.569628 5.789562 1.454366 3.706369 3.850454 0.000000 9.132208 6.529636 1.356559 1.224770 3.290013 4.356034 2.453027 4.455088 3.382680 1.514958 5.616968 3.605455 5.776047 6.134484 0.000000 3.999708 3.572760 6.878631 4.806791 3.546620 2.916801 4.440833 3.580253 4.472402 5.593488 2.467873 3.928061 4.032195 1.394951 5.604550 0.000000 3.999653 2.727228 8.713616 6.882306 4.657435 3.823843 5.858073 4.715804 5.908477 7.095946 2.467631 4.737359 4.905623 1.394813 7.456990 2.415906 0.000000 2.703124 4.723673 7.770963 5.626619 4.869056 4.311444 5.723794 4.904199 5.757638 6.774091 3.746915 5.082161 5.189234 2.416129 6.570029 1.394828 2.789787 0.000000 2.702984 4.121309 9.433914 7.477929 5.728879 4.970112 6.881663 5.785469 6.932391 8.059338 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22404 0.97440 1.00986 1.08926 0.92242 1.79242 1.79468 1.80179 0.22760 0.22758 0.22736 0.79832 0.82529 0.91174 0.71195 0.76915 0.93592 1.13250 0.85916 0.97530 0.86156 1.33004 1.07232 0.97806 0.42254 0.25725 0.29690 1.13228 0.85945 0.95150 0.86694 1.17009 1.05695 1.25224 0.37397 0.24235 0.48460 1.13249 0.85919 0.97528 0.83835 1.11751 1.25315 1.02617 0.30273 0.38341 0.32461 1.15909 0.83100 0.83024 0.67003 1.01773 1.09980 1.01732 0.09737 0.31170 0.12050 1.17406 0.81388 0.74775 0.28108 0.87917 0.89729 0.91766 -0.02772 0.16476 0.05215 1.17420 0.81413 0.74986 0.26014 0.83507 0.90606 0.89088 -0.15627 0.14905 -0.03410 1.17422 0.81398 0.74882 0.32923 0.90257 0.85793 0.89820 -0.09700 0.13110 -0.04131 1.17425 0.81407 0.74069 0.54245 0.91134 0.85420 0.90593 0.19071 0.22648 0.21517 1.17412 0.81413 0.72263 0.70095 0.93549 0.86286 0.94354 0.17465 0.13147 0.22865 1.17449 0.81356 0.78840 0.36950 0.94504 0.83422 0.74085 0.10833 0.10624 0.17738 1.17417 0.81432 0.73524 0.71483 0.97669 0.93527 0.81286 0.22208 0.17162 0.10175 1.17413 0.81430 0.72284 0.71140 0.93018 0.92171 0.91104 0.23479 0.20660 0.20671 1.17429 0.81375 0.75958 0.40014 0.91962 0.89323 0.83716 -0.11758 -0.09230 0.08349 1.17461 0.81396 0.81151 0.19626 0.79335 0.90497 0.75723 0.08829 0.11641 0.16322 1.17436 0.81388 0.75635 0.57042 0.94983 0.87679 0.80079 0.15461 0.06584 0.17573 1.17436 0.81396 0.75570 0.54292 0.91307 0.90365 0.80836 0.05714 0.18158 0.20803 1.17434 0.81403 0.75203 0.50917 0.89869 0.90982 0.82870 -0.07348 0.19240 0.20680 1.17434 0.81403 0.75185 0.52065 0.94848 0.87014 0.81688 0.17535 -0.02023 0.14261 1.17439 0.81392 0.75636 0.62097 0.87207 0.86128 0.86073 -0.00130 0.04749 0.17721 0.51911 0.22024 0.51167 0.22405 0.50814 0.20809 0.51566 0.24297 0.51444 0.23082 0.51532 0.23886 0.51274 0.24583 0.51455 0.25334 0.51423 0.25488 0.51488 0.19878 0.51271 0.19833 0.51531 0.22454 0.51559 0.22536 0.47726 0.14161 2.1157 -2.5296 0.8748 3.4118 -111.9926 -127.0826 -118.6996 -7.3263 0.2193 -5.5981 7.2657 -7.8243 0.5587 -7.3263 0.2193 -5.5981 132.9168 -8.1146 17.6574 76.0038 6.3113 15.0471 43.1705 15.6970 -13.5596 -3.5927 -6970.8387 -1889.3406 -834.9118 -530.4532 -267.5311 -428.3826 -40.9264 -61.4832 -12.2909 -1358.5896 -1307.2278 -478.8978 33.6114 -11.1651 -59.7062 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 0 277.61839999999984 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794579 0.000000 12.232086 7.424920 0.000000 10.199553 5.872121 2.322600 0.000000 8.318695 2.962529 4.601638 3.313892 0.000000 7.023042 2.412637 5.828046 4.360208 1.417889 0.000000 9.102862 4.275574 3.744534 2.956029 1.388200 2.283864 0.000000 7.151302 3.704448 5.897583 4.690066 2.295888 1.428462 2.300071 0.000000 8.493195 4.623543 4.715309 3.935699 2.265774 2.290373 1.407858 1.426151 0.000000 10.532072 5.453170 2.399879 2.496039 2.547002 3.726691 1.500346 3.765284 2.615055 0.000000 6.135539 1.282891 7.068585 5.420093 2.529229 1.470831 3.683060 2.625531 3.733199 5.046597 0.000000 8.922926 2.970590 4.622773 3.272589 1.476285 2.578480 2.535964 3.727288 3.689393 3.059596 3.081876 0.000000 6.417667 4.479902 7.243938 6.055696 3.773206 2.651724 3.753192 1.511287 2.597082 5.161164 3.317970 5.160424 0.000000 4.633795 2.399882 8.192396 6.371149 3.833748 2.566292 4.822519 3.219462 4.553312 6.253392 1.504918 4.451713 3.300656 0.000000 10.856434 6.116437 1.402588 1.247554 3.289283 4.482091 2.548862 4.648370 3.610193 1.528300 5.702582 3.410963 6.043460 6.799123 0.000000 4.102977 3.633416 8.167740 6.218610 4.286004 3.060753 5.037563 3.330712 4.591993 6.440055 2.558713 5.028534 3.213717 1.419175 6.783726 0.000000 4.101531 2.861083 9.510809 7.713167 5.029904 3.801662 6.085416 4.442274 5.812119 7.510498 2.514318 5.496031 4.284051 1.420126 8.124016 2.448671 0.000000 2.791357 4.797242 9.447622 7.443488 5.696176 4.458003 6.403420 4.583317 5.850256 7.797908 3.849762 6.400419 4.130757 2.460080 8.078605 1.411482 2.832428 0.000000 2.793512 4.239546 10.637698 8.741201 6.277574 4.996448 7.258985 5.444025 6.850373 8.706385 3.819405 6.778312 5.004450 2.460355 9.240325 2.834814 1.408803 2.467081 0.000000 1.822775 5.014206 10.585166 8.599284 6.529825 5.233742 7.368790 5.476286 6.841435 8.806585 4.313124 7.138917 4.915803 2.811024 9.195684 2.425269 2.423493 1.408770 1.410702 0.000000 9.098316 5.678362 4.826430 4.426136 3.314491 3.346594 2.223961 2.247722 1.089621 2.979064 4.757226 4.689739 2.942737 5.452224 3.949346 5.358934 6.684945 6.508527 7.637559 7.537022 0.000000 11.114824 5.460876 2.687782 3.110548 2.836263 4.144649 2.177858 4.411436 3.403755 1.109099 5.306042 2.960733 5.834268 6.656575 2.131174 7.043004 7.808606 8.438136 9.089052 9.340971 3.837447 0.000000 11.097464 6.309603 2.519000 3.236002 3.421117 4.407640 2.139575 4.110536 2.753848 1.103258 5.810090 4.121404 5.332461 6.941190 2.138404 7.057024 8.200705 8.372550 9.359174 9.410134 2.696539 1.761386 0.000000 9.976792 3.747509 4.237976 3.440437 2.119628 3.399273 2.757071 4.381285 4.069458 2.802128 4.000927 1.103742 5.847013 5.440661 3.259174 6.076333 6.425279 7.462651 7.752411 8.178981 4.954246 2.321331 3.830715 0.000000 8.490263 2.149965 5.707873 4.300005 2.103325 2.712612 3.389822 4.063716 4.350803 4.087172 2.661561 1.098386 5.347657 4.032892 4.508482 4.846297 4.863224 6.161568 6.177870 6.707694 5.407181 3.904351 5.112286 1.787659 0.000000 8.978787 3.622221 4.358278 2.640826 2.127975 3.131643 2.972050 4.210021 4.119011 3.303278 3.611253 1.103666 5.630236 4.775232 3.141657 5.107262 5.892994 6.413751 7.063724 7.262300 5.069988 3.374294 4.394524 1.796422 1.811729 0.000000 5.813397 4.105712 8.076829 6.803054 4.164391 2.866589 4.434451 2.183618 3.458394 5.896904 3.043901 5.422145 1.102176 2.800687 6.830234 3.007852 3.490787 3.804710 4.187739 4.298892 3.925535 6.439040 6.160420 6.144651 5.386724 5.979554 0.000000 7.260735 5.334051 7.411305 6.536050 4.373655 3.460321 4.063725 2.155077 2.750051 5.325941 4.261720 5.821996 1.104455 4.352981 6.340693 4.301652 5.235575 5.129298 5.927960 5.859645 2.716882 5.994432 5.277356 6.362169 6.091913 6.358423 1.784759 0.000000 5.903064 5.067925 7.535894 6.182637 4.354749 3.235318 4.311231 2.182787 3.148823 5.671716 3.813754 5.691362 1.106391 3.462674 6.330518 2.908664 4.483048 3.593917 4.954606 4.555163 3.383125 6.467942 5.839392 6.473751 5.915807 5.975334 1.775514 1.779341 0.000000 4.963607 3.950841 7.282286 5.321453 3.811958 2.767629 4.376625 2.882496 3.935751 5.703368 2.779833 4.639717 3.012276 2.179674 5.922444 1.094974 3.441071 2.172312 3.929591 3.419485 4.659071 6.414870 6.289825 5.673617 4.692775 4.590506 3.193096 4.069080 2.583140 0.000000 4.973008 2.569079 9.735157 8.059764 5.159187 4.065147 6.291896 4.845558 6.147925 7.662675 2.687133 5.480111 4.816489 2.168471 8.378415 3.433158 1.094717 3.926644 2.179912 3.424324 7.057529 7.810357 8.378248 6.298223 4.703423 6.014548 3.960594 5.677316 5.217388 4.335076 0.000000 2.918915 5.750710 9.660890 7.633312 6.296162 5.136939 6.858322 5.096775 6.238932 8.187576 4.739440 7.036161 4.588812 3.455223 8.335232 2.185149 3.925908 1.093700 3.453782 2.177815 6.785252 8.926347 8.705441 8.103767 6.916852 6.926147 4.452557 5.516547 3.823431 2.514670 5.019987 0.000000 2.920927 4.921056 11.640979 9.764940 7.206231 5.946406 8.224175 6.415153 7.827986 9.668213 4.697172 7.638154 5.920966 3.456181 10.246135 3.928435 2.184130 3.453263 1.093696 2.179103 8.610042 9.990328 10.325029 8.573093 6.946813 7.968099 5.015092 6.775151 5.920987 5.023194 2.529885 4.349553 0.000000 12.550227 7.963628 0.995913 2.403096 5.232453 6.433813 4.496683 6.562573 5.453670 3.274557 7.609138 5.116751 7.898631 8.666341 1.971580 8.547628 10.000916 9.775210 11.077986 10.952975 5.584829 3.576505 3.466081 4.805291 6.183249 4.652767 8.741707 8.133066 8.089152 7.622784 10.273039 9.916965 12.095518 0.000000 0.7588555 0.1211759 0.1180394 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9897 LenP2D= 31856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.81426036874 -1318.20493176074 0.609328607995 -1318.77680351963 -0.571871758885 -1319.10699323556 -0.330189715931 -1319.23374641521 -0.126753179647 -1319.26108765585 -0.027341240646 -1319.26943929392 -0.008351638072 -1319.27130632735 -0.001867033427 -1319.27141782841 -0.000111501055 -1319.27142919114 -0.000011362732 -1319.27169511258 -0.000265921439 -1319.27169377824 0.000001334339 -1319.27169579463 -0.000002016394 -1319.27169579127 0.000000003356 -1319.27169585523 -0.000000063961 -1319.27169586184 -0.000000006607 -1319.27169586208 -0.000000000243 -1319.27169586212 -0.000000000037 -1319.27169586215 -0.000000000028 -1319.27169586 19 1.315580946291e+03 -6.302911547941e+03 2.066008516029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32374572e-01 -9.95232185e-01 3.44162989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 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 -0.032518034 -0.028401091 -0.008519689 -0.000579452 0.040942079 0.025055997 0.028932047 -0.000549893 0.012179377 -0.028591538 -0.023741895 -0.020555984 0.012535243 -0.017587788 0.019123796 -0.055689000 0.005619870 0.017456732 0.022478518 -0.000787519 0.005324124 0.020098290 0.012866407 -0.037283723 0.012218924 0.003854784 -0.012757159 0.005179531 -0.001126364 -0.005672196 0.004217064 -0.004731349 -0.002382413 0.003027957 -0.000276069 -0.000133955 -0.006443925 0.005715729 -0.005222900 0.009466477 -0.006502725 -0.006637144 -0.000979897 0.019260772 0.011832256 -0.000396372 -0.014029840 -0.008300464 -0.017616309 0.001046276 0.005641343 0.005163838 -0.010448053 -0.007749013 -0.009021138 0.008278539 0.007695203 0.021478361 0.016209890 0.003924713 0.002843464 0.001473277 -0.004267308 0.004800243 -0.000180336 0.006765498 0.005934133 0.002217901 0.001277622 0.002337167 -0.000444410 0.010425106 -0.004735007 0.000769462 0.002150940 0.001128494 -0.007661642 0.004526307 -0.004706025 0.006337082 0.000002463 0.002964541 0.000942737 -0.003691598 -0.007440940 -0.000852388 -0.005431764 0.007642924 0.003370676 -0.000459119 0.004316082 0.005230018 0.001870232 -0.001179988 -0.004899878 -0.002761702 -0.005570269 -0.000876339 0.000965058 -0.001295406 -0.011037924 -0.004390636 0.055689000 0.013150722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.31156057550 -1319.31157293807 -0.000012362573 -1319.31157285656 0.000000081509 -1319.31157299514 -0.000000138578 -1319.31157303179 -0.000000036652 -1319.31157303443 -0.000000002636 -1319.31157303461 -0.000000000182 -1319.31157303466 -0.000000000053 -1319.31157303467 -0.000000000011 -1319.31157303 9 1.313916323283e+03 -6.208392260750e+03 2.019768779566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907479. IVT= 189010 IEndB= 189010 NGot= 2818572288 MDV= 2427320718 LenX= 2427320718 LenY= 2427264581 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708277 -18.827008 -18.785237 -18.745693 -14.059754 -10.057202 -9.987868 -9.977372 -9.950530 -9.945468 -9.936449 -9.928187 -9.927458 -9.927393 -9.926852 -9.926620 -9.923409 -9.917991 -9.898279 -9.895884 -9.187297 -7.012999 -6.999455 -6.998925 -1.033965 -0.954790 -0.940107 -0.909117 -0.816892 -0.770118 -0.747357 -0.741449 -0.698662 -0.692590 -0.671273 -0.656782 -0.609657 -0.595421 -0.569687 -0.564008 -0.530046 -0.521009 -0.488481 -0.471532 -0.464732 -0.447988 -0.436477 -0.432845 -0.424814 -0.413772 -0.409635 -0.398006 -0.395340 -0.389824 -0.381067 -0.372963 -0.368361 -0.364036 -0.360877 -0.358102 -0.354469 -0.343066 -0.338115 -0.329765 -0.323993 -0.319260 -0.313371 -0.293149 -0.288059 -0.273403 -0.251425 -0.246230 -0.228203 -0.213886 -0.205168 -0.195726 -0.098399 -0.068690 -0.055770 -0.039756 -0.018584 0.003425 0.024797 0.036960 0.067741 0.078858 0.087553 0.091950 0.103068 0.118319 0.123591 0.124550 0.129060 0.138556 0.139521 0.143290 0.147681 0.148777 0.153908 0.165770 0.167616 0.170034 0.179352 0.184619 0.196383 0.202874 0.209912 0.215140 0.219741 0.236675 0.238168 0.254661 0.256736 0.263632 0.278022 0.281244 0.282889 0.285733 0.292743 0.309947 0.312998 0.326921 0.330401 0.332694 0.336517 0.338478 0.347010 0.350463 0.355077 0.365662 0.369865 0.381798 0.386535 0.391251 0.401578 0.405145 0.411152 0.418040 0.423172 0.428286 0.435678 0.447673 0.453315 0.462173 0.470827 0.484914 0.488590 0.497416 0.503836 0.521948 0.527287 0.538642 0.551464 0.561312 0.568475 0.586675 0.601038 0.610606 0.623066 0.635859 0.640516 0.658811 0.673598 0.680429 0.684904 0.695115 0.716686 0.718862 0.737497 0.740654 0.763626 0.785681 0.801274 0.808916 0.817328 0.854340 0.865331 0.872378 0.878646 0.901701 0.913439 0.927758 0.950443 0.958351 0.963370 0.976707 0.988008 1.011943 1.026651 1.038898 1.064862 1.076152 1.079967 1.092509 1.104913 1.111531 1.133826 1.152607 1.163250 1.192979 1.197492 1.234967 1.249413 1.302686 1.337442 1.365747 1.383187 1.457144 1.498501 1.576376 1.681578 1.681809 5.869978 5.901360 5.905318 8.801010 22.273067 22.361478 22.445101 22.487413 22.532328 22.556678 22.566471 22.588284 22.627200 22.635301 22.652537 22.678005 22.694865 22.763129 22.768134 31.524300 41.434681 41.515612 41.557643 217.702626 137.016886 29.116137 29.116943 29.117385 22.045624 15.958113 15.955078 15.956568 15.955869 15.954763 15.954252 15.954565 15.953124 15.954539 15.954541 15.956538 15.954402 15.955465 15.953834 15.955975 21.398078 20.479113 20.497393 20.497650 2.513409 2.852723 2.477565 1.943158 1.895601 2.233935 1.607868 1.564838 1.644962 1.914305 1.588200 1.693852 1.598010 1.827021 1.533544 1.811980 1.544632 1.429939 1.439692 1.359705 1.545164 1.384169 1.688221 1.764112 1.696205 1.350626 1.486357 1.446728 1.195148 1.419004 1.544065 1.047185 1.586117 1.486433 1.321055 1.451764 2.188891 1.548462 1.430085 1.677980 1.353090 1.479269 1.524984 2.382577 1.873406 2.377764 2.431112 1.153316 1.761488 1.437570 1.940048 1.897992 1.828460 2.258074 1.400556 1.706720 2.665374 1.740185 1.558276 1.722839 1.185835 1.572739 1.336904 1.576135 1.233736 1.474714 1.315828 1.306327 1.744547 1.150411 1.237887 1.346348 1.557017 1.573915 1.486230 1.326878 1.581001 1.339804 1.202089 1.423579 0.914910 1.222617 1.396862 1.363106 1.262513 1.764620 1.271776 1.871414 1.733274 1.432423 1.541900 1.669165 1.574055 1.715290 1.387109 1.646535 1.630604 2.002560 1.960557 1.942808 1.906643 1.863990 1.726837 1.866593 1.589282 1.815728 1.945093 1.862954 1.690471 1.964352 1.957568 1.923846 2.030161 1.731672 2.018303 2.204670 2.048022 1.989827 1.851669 1.796400 2.535938 2.276344 2.394872 2.256074 2.657232 2.170118 2.617297 2.207935 2.038024 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6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08852 0.92801 1.78686 1.80146 1.79918 0.22851 0.22768 0.22780 0.72149 0.90401 0.87554 0.65737 0.94813 0.90292 1.13254 0.85917 0.97126 0.88725 1.33500 0.98884 1.03899 0.45676 0.36133 0.22980 1.13238 0.85937 0.95473 0.89111 1.06869 1.10988 1.26446 0.29907 0.31790 0.51361 1.13255 0.85914 0.97822 0.85306 1.20518 1.15589 1.01267 0.36908 0.28987 0.36811 1.15922 0.83098 0.82857 0.72779 0.97521 1.09942 0.99595 0.11137 0.36699 0.11593 1.17428 0.81400 0.74595 0.38640 0.82956 0.88647 0.88637 -0.04126 0.22420 -0.02860 1.17433 0.81415 0.75731 0.30017 0.85676 0.84842 0.87127 -0.16354 0.17994 -0.06670 1.17438 0.81396 0.75257 0.40289 0.90502 0.79880 0.87777 -0.09148 0.17436 -0.07195 1.17430 0.81410 0.74203 0.56114 0.90292 0.83530 0.90865 0.12028 0.27765 0.20934 1.17417 0.81415 0.72139 0.70939 0.90601 0.85944 0.95326 0.14368 0.12013 0.25928 1.17454 0.81370 0.78015 0.39470 0.92964 0.71319 0.85010 0.09960 0.20019 0.05842 1.17421 0.81435 0.73292 0.73201 0.98126 0.94125 0.78213 0.20442 0.19537 0.10113 1.17418 0.81430 0.72176 0.73661 0.91785 0.91823 0.89949 0.20580 0.21152 0.21146 1.17437 0.81387 0.75383 0.45983 0.90725 0.83865 0.85834 -0.11110 0.01126 -0.03738 1.17472 0.81398 0.81211 0.23501 0.78457 0.91967 0.70578 0.05230 0.10789 0.18276 1.17440 0.81395 0.75547 0.56451 0.93807 0.83544 0.83154 0.15038 0.15686 0.13684 1.17440 0.81400 0.75574 0.55979 0.90694 0.83738 0.85927 0.02774 0.22621 0.19337 1.17437 0.81408 0.75243 0.52396 0.89676 0.85537 0.86786 -0.06983 0.19534 0.21112 1.17437 0.81407 0.75177 0.53973 0.94630 0.83172 0.84111 0.14413 0.10546 0.06608 1.17454 0.81395 0.75327 0.65511 0.79660 0.86740 0.85857 -0.03217 0.12453 0.10058 0.51435 0.22316 0.50248 0.23194 0.50438 0.21041 0.51299 0.27198 0.50179 0.19706 0.50783 0.22828 0.50935 0.24722 0.51020 0.25786 0.50868 0.25832 0.51315 0.21038 0.51012 0.21359 0.51126 0.22993 0.51113 0.23075 0.47171 0.14660 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 Cl O O O 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 -0.050319 -0.260922 -0.411181 -0.223771 -0.211426 0.122644 0.427879 0.263679 -0.545715 -0.660895 -0.014241 -0.659034 -0.811198 0.331072 0.211196 -0.357451 -0.354833 -0.221459 -0.214749 -0.112375 0.262487 0.265587 0.285217 0.215025 0.301153 0.263892 0.243427 0.231941 0.232993 0.276472 0.276292 0.258815 0.258111 0.381689 0.00000 1.63923104e+00 4.11251062e-02 -5.01399574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1665 0.1045 -1.2744 4.3583 -112.9677 -123.4247 -122.8289 -6.8502 1.5829 -2.0414 6.7728 -3.6843 -3.0885 -6.8502 1.5829 -2.0414 264.7552 4.8226 8.3811 55.7760 -11.8742 54.6937 68.0262 -3.8641 1.6350 -13.6763 -9193.9298 -864.5917 -1304.1415 -389.0843 -754.4184 63.7399 -2.7794 -586.4006 -28.5385 -1488.3025 -1748.2970 -346.5192 -3.3065 -196.5261 66.4322 0 -1319.311573 4.732E-9 8.536E-6 5.0354041,-2.7391832,-2.2962209,-5.0929497,1.1768103,-1.5177135 C01 [X(C15H14Cl1N1O3)] 1.639231 0.0411251 -0.5013996 @ 0.000000903 0.000002631 -0.000002823 0.000002033 0.000002046 0.000025417 0.000014997 -0.000003711 0.000008001 0.000005356 0.000000367 -0.000005736 -0.000003829 0.000010078 0.000004450 -0.000010530 0.000027234 -0.000004198 -0.000005204 -0.000011662 0.000002024 0.000010532 -0.000024100 0.000006179 0.000000536 0.000002204 0.000000123 0.000000827 -0.000006332 0.000020013 -0.000004754 -0.000008559 -0.000042168 0.000014573 -0.000020920 0.000003274 -0.000002520 -0.000001172 -0.000009968 0.000011077 0.000001077 0.000005928 -0.000024918 0.000004444 0.000004819 -0.000004357 0.000002021 -0.000004873 -0.000003571 -0.000000588 -0.000000792 0.000000809 0.000000822 -0.000001627 0.000001660 0.000001166 -0.000001661 0.000001706 0.000002587 -0.000001375 0.000000468 0.000002202 0.000002522 0.000002949 0.000002499 -0.000006688 -0.000000426 -0.000003189 -0.000006556 -0.000010229 0.000008560 0.000003537 -0.000000264 -0.000003148 0.000001903 -0.000001608 0.000001378 -0.000003379 0.000002380 0.000003441 0.000003117 0.000002152 0.000002146 0.000002964 0.000001716 0.000007040 0.000002643 -0.000002657 -0.000002196 0.000001987 0.000001726 -0.000000009 -0.000001708 0.000000604 0.000002744 -0.000002342 0.000000005 0.000000291 -0.000003157 -0.000002144 -0.000001391 0.000000151 277.61839999999984 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005733 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.61839999999984 0 1 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19244.inp" -scrdir="/scratch/" chk=000005733-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005733 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 16 16 16 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 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 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| 0.000132 0.000040 0.110481 0.029134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.039706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.3955659344 236 548 236 76 76 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 34 34 34 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 0 277.61839999999984 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.794579 0.000000 12.232086 7.424921 0.000000 10.199553 5.872122 2.322600 0.000000 8.318695 2.962530 4.601637 3.313892 0.000000 7.023041 2.412637 5.828046 4.360209 1.417889 0.000000 9.102862 4.275574 3.744534 2.956030 1.388199 2.283864 0.000000 7.151302 3.704449 5.897583 4.690066 2.295888 1.428463 2.300071 0.000000 8.493195 4.623544 4.715309 3.935699 2.265773 2.290373 1.407857 1.426152 0.000000 10.532073 5.453170 2.399879 2.496040 2.547002 3.726691 1.500346 3.765284 2.615055 0.000000 6.135540 1.282891 7.068585 5.420093 2.529229 1.470830 3.683060 2.625531 3.733199 5.046597 0.000000 8.922926 2.970590 4.622773 3.272590 1.476286 2.578479 2.535964 3.727288 3.689393 3.059597 3.081876 0.000000 6.417668 4.479903 7.243937 6.055696 3.773205 2.651725 3.753192 1.511287 2.597082 5.161165 3.317970 5.160424 0.000000 4.633795 2.399883 8.192395 6.371149 3.833748 2.566292 4.822518 3.219461 4.553312 6.253392 1.504918 4.451713 3.300656 0.000000 10.856433 6.116437 1.402588 1.247554 3.289283 4.482091 2.548861 4.648370 3.610193 1.528300 5.702582 3.410963 6.043460 6.799123 0.000000 4.102977 3.633417 8.167739 6.218610 4.286004 3.060753 5.037563 3.330712 4.591993 6.440055 2.558714 5.028534 3.213717 1.419176 6.783725 0.000000 4.101531 2.861083 9.510809 7.713168 5.029904 3.801661 6.085416 4.442273 5.812119 7.510498 2.514318 5.496030 4.284051 1.420126 8.124016 2.448672 0.000000 2.791357 4.797242 9.447622 7.443489 5.696176 4.458003 6.403421 4.583317 5.850257 7.797909 3.849762 6.400419 4.130758 2.460080 8.078605 1.411482 2.832428 0.000000 2.793512 4.239547 10.637698 8.741201 6.277575 4.996448 7.258985 5.444024 6.850373 8.706386 3.819406 6.778311 5.004450 2.460356 9.240324 2.834815 1.408804 2.467080 0.000000 1.822775 5.014206 10.585165 8.599285 6.529825 5.233741 7.368790 5.476285 6.841435 8.806585 4.313124 7.138916 4.915803 2.811024 9.195684 2.425269 2.423493 1.408769 1.410702 0.000000 9.098316 5.678362 4.826430 4.426137 3.314491 3.346594 2.223961 2.247722 1.089621 2.979064 4.757226 4.689739 2.942736 5.452223 3.949346 5.358934 6.684945 6.508527 7.637559 7.537021 0.000000 11.114824 5.460877 2.687781 3.110548 2.836263 4.144649 2.177858 4.411437 3.403755 1.109099 5.306042 2.960734 5.834268 6.656575 2.131174 7.043005 7.808605 8.438137 9.089052 9.340971 3.837447 0.000000 11.097464 6.309603 2.518999 3.236002 3.421116 4.407640 2.139574 4.110537 2.753848 1.103257 5.810090 4.121403 5.332461 6.941189 2.138404 7.057024 8.200705 8.372551 9.359173 9.410134 2.696540 1.761385 0.000000 9.976792 3.747509 4.237976 3.440438 2.119628 3.399273 2.757072 4.381286 4.069458 2.802128 4.000927 1.103743 5.847013 5.440661 3.259175 6.076333 6.425279 7.462651 7.752411 8.178981 4.954246 2.321332 3.830715 0.000000 8.490263 2.149966 5.707872 4.300005 2.103326 2.712612 3.389822 4.063716 4.350802 4.087172 2.661561 1.098386 5.347657 4.032892 4.508482 4.846297 4.863224 6.161568 6.177871 6.707693 5.407181 3.904351 5.112285 1.787658 0.000000 8.978787 3.622221 4.358278 2.640827 2.127976 3.131642 2.972050 4.210021 4.119011 3.303279 3.611253 1.103666 5.630236 4.775232 3.141657 5.107262 5.892993 6.413751 7.063724 7.262300 5.069989 3.374294 4.394524 1.796422 1.811728 0.000000 5.813397 4.105712 8.076829 6.803054 4.164390 2.866589 4.434451 2.183617 3.458393 5.896904 3.043902 5.422144 1.102175 2.800687 6.830234 3.007852 3.490787 3.804710 4.187739 4.298892 3.925534 6.439040 6.160420 6.144651 5.386724 5.979554 0.000000 7.260735 5.334051 7.411305 6.536050 4.373654 3.460321 4.063725 2.155076 2.750051 5.325941 4.261720 5.821995 1.104454 4.352980 6.340692 4.301651 5.235575 5.129298 5.927960 5.859645 2.716882 5.994431 5.277356 6.362169 6.091913 6.358423 1.784758 0.000000 5.903065 5.067926 7.535894 6.182637 4.354749 3.235318 4.311231 2.182786 3.148823 5.671716 3.813755 5.691362 1.106391 3.462674 6.330517 2.908664 4.483049 3.593918 4.954606 4.555163 3.383125 6.467941 5.839392 6.473751 5.915807 5.975334 1.775514 1.779340 0.000000 4.963607 3.950842 7.282286 5.321454 3.811959 2.767629 4.376625 2.882496 3.935751 5.703369 2.779833 4.639717 3.012276 2.179674 5.922444 1.094974 3.441071 2.172312 3.929591 3.419485 4.659071 6.414871 6.289825 5.673618 4.692775 4.590506 3.193096 4.069080 2.583140 0.000000 4.973008 2.569080 9.735157 8.059765 5.159187 4.065146 6.291896 4.845558 6.147925 7.662675 2.687134 5.480111 4.816489 2.168471 8.378414 3.433159 1.094717 3.926643 2.179912 3.424323 7.057529 7.810358 8.378247 6.298223 4.703424 6.014548 3.960594 5.677316 5.217388 4.335076 0.000000 2.918916 5.750711 9.660890 7.633312 6.296163 5.136939 6.858322 5.096774 6.238932 8.187576 4.739440 7.036161 4.588812 3.455223 8.335232 2.185148 3.925908 1.093700 3.453782 2.177815 6.785252 8.926347 8.705441 8.103767 6.916852 6.926147 4.452556 5.516547 3.823432 2.514669 5.019987 0.000000 2.920926 4.921056 11.640979 9.764941 7.206232 5.946406 8.224175 6.415153 7.827986 9.668214 4.697173 7.638154 5.920966 3.456182 10.246136 3.928436 2.184131 3.453262 1.093696 2.179102 8.610043 9.990328 10.325029 8.573094 6.946814 7.968100 5.015093 6.775151 5.920988 5.023194 2.529885 4.349553 0.000000 12.550227 7.963628 0.995913 2.403095 5.232452 6.433813 4.496682 6.562573 5.453670 3.274557 7.609138 5.116751 7.898631 8.666341 1.971580 8.547627 10.000916 9.775210 11.077985 10.952975 5.584829 3.576505 3.466081 4.805291 6.183248 4.652766 8.741706 8.133065 8.089151 7.622783 10.273039 9.916964 12.095518 0.000000 C15H14ClNO3 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 0 277.61839999999984 AuxInfo=1/0/N:13,12,16,17,18,19,9,10,8,14,20,7,15,6,11,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:34ClO1OO1NC3C3C3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s7;s2s6;s5;s8;s11;s3s4s10;s14;s14;s16;s17;s1s18s19;s9;s10;s10;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7588555 0.1211759 0.1180394 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= 11628 NPrTT= 59114 LenC2= 9897 LenP2D= 31856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1318.89923301843 -1318.08149869078 0.817734327649 -1318.71876294450 -0.637264253717 -1318.85740093834 -0.138637993838 -1319.29133875063 -0.433937812296 -1319.29237321973 -0.001034469100 -1319.31013061012 -0.017757390384 -1319.31130453690 -0.001173926787 -1319.31145522379 -0.000150686885 -1319.31150621750 -0.000050993712 -1319.31152054892 -0.000014331423 -1319.31152463652 -0.000004087595 -1319.31156704551 -0.000042408987 -1319.31156668274 0.000000362770 -1319.31156729037 -0.000000607636 -1319.31156747688 -0.000000186508 -1319.31156751832 -0.000000041440 -1319.31156752110 -0.000000002783 -1319.31156752133 -0.000000000226 -1319.31156752140 -0.000000000075 -1319.31156752140 0.000000000000 -1319.31156752 21 1.313916398100e+03 -6.208392214568e+03 2.019768683012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 2818572288 MDV= 2427320330 LenX= 2427320330 LenY= 2427264193 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728676. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 6.42D+02 1.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.10D+02 2.98D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 6.29D-01 1.40D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.19D-04 4.05D-03. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.11D-07 2.97D-05. 12 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 9.85D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.64D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.108 0.324 165.409 -11.040 -0.040 125.170 511.668 12.297 382.887 -38.085 2.697 221.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2138.400S 2017-04-14T01:27:20.000+02:00 -100.70828 -18.82701 -18.78523 -18.74569 -14.05975 -10.05720 -9.98787 -9.97737 -9.95053 -9.94547 -9.93645 -9.92819 -9.92746 -9.92739 -9.92685 -9.92661 -9.92341 -9.91799 -9.89828 -9.89588 -9.18730 -7.01300 -6.99946 -6.99893 -1.03397 -0.95479 -0.94010 -0.90912 -0.81689 -0.77012 -0.74736 -0.74145 -0.69867 -0.69259 -0.67127 -0.65678 -0.60966 -0.59542 -0.56969 -0.56401 -0.53005 -0.52101 -0.48848 -0.47153 -0.46473 -0.44799 -0.43648 -0.43284 -0.42481 -0.41377 -0.40964 -0.39801 -0.39534 -0.38982 -0.38107 -0.37296 -0.36836 -0.36404 -0.36088 -0.35810 -0.35447 -0.34307 -0.33811 -0.32976 -0.32400 -0.31926 -0.31337 -0.29315 -0.28806 -0.27341 -0.25142 -0.24624 -0.22820 -0.21389 -0.20516 -0.19572 -0.09840 -0.06869 -0.05577 -0.03975 -0.01858 0.00342 0.02480 0.03696 0.06774 0.07886 0.08755 0.09195 0.10307 0.11830 0.12358 0.12454 0.12905 0.13856 0.13952 0.14329 0.14768 0.14878 0.15391 0.16577 0.16761 0.17003 0.17935 0.18462 0.19639 0.20288 0.20992 0.21513 0.21970 0.23667 0.23816 0.25466 0.25672 0.26363 0.27803 0.28126 0.28290 0.28571 0.29274 0.30995 0.31297 0.32694 0.33038 0.33269 0.33651 0.33845 0.34701 0.35046 0.35504 0.36565 0.36986 0.38179 0.38653 0.39124 0.40159 0.40516 0.41115 0.41805 0.42312 0.42826 0.43564 0.44765 0.45334 0.46218 0.47083 0.48493 0.48860 0.49742 0.50384 0.52193 0.52727 0.53865 0.55146 0.56132 0.56848 0.58666 0.60103 0.61060 0.62304 0.63585 0.64054 0.65883 0.67359 0.68042 0.68489 0.69510 0.71669 0.71886 0.73752 0.74066 0.76360 0.78568 0.80125 0.80891 0.81732 0.85434 0.86533 0.87238 0.87864 0.90170 0.91343 0.92776 0.95044 0.95835 0.96335 0.97669 0.98801 1.01194 1.02663 1.03890 1.06488 1.07611 1.07997 1.09248 1.10488 1.11152 1.13383 1.15261 1.16325 1.19298 1.19749 1.23495 1.24942 1.30268 1.33740 1.36572 1.38321 1.45712 1.49851 1.57638 1.68156 1.68180 5.86997 5.90136 5.90531 8.80100 22.27307 22.36148 22.44510 22.48741 22.53233 22.55667 22.56648 22.58828 22.62720 22.63530 22.65254 22.67800 22.69486 22.76313 22.76814 31.52430 41.43468 41.51562 41.55765 217.70262 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 Cl O O O 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 -0.050322 -0.260892 -0.411162 -0.223756 -0.211399 0.122554 0.427712 0.263838 -0.545678 -0.660805 -0.014326 -0.658923 -0.811129 0.331066 0.211135 -0.357376 -0.354922 -0.221486 -0.214687 -0.112377 0.262507 0.265583 0.285198 0.214994 0.301144 0.263865 0.243396 0.231926 0.232957 0.276424 0.276335 0.258825 0.258086 0.381694 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 Cl O O O N C C C C C C C C C C C C C C C -0.050322 -0.260892 -0.029468 -0.223756 -0.211399 0.122554 0.427712 0.263838 -0.283172 -0.110023 -0.014326 0.121080 -0.102850 0.331066 0.211135 -0.080953 -0.078587 0.037339 0.043399 -0.112377 0.00000 -1.54130783e+00 -6.87667101e-01 3.02828917e-01 3.07107843e+02 3.23715470e-01 1.65409374e+02 -1.10404410e+01 -3.99737984e-02 1.25169934e+02 -8.3226 -3.5165 0.0004 0.0014 0.0021 5.0194 22.7714 25.9723 42.1676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7229 25.9418 42.1408 53.2265 67.5370 78.0851 94.0250 100.0601 124.1776 140.6404 175.6689 199.6621 213.4588 235.9213 262.7191 267.6186 295.6701 311.4677 337.4425 367.6617 402.3354 412.2885 420.3968 471.0420 482.9147 520.1774 562.7486 571.3945 582.4555 621.4092 630.7697 645.3626 649.8191 698.0714 720.9177 724.0462 760.3448 801.6890 823.1063 835.5080 850.0616 859.4167 925.3678 934.6301 964.7532 976.6971 985.7317 1002.5007 1040.3039 1041.9431 1058.3524 1069.8050 1106.8798 1124.0846 1141.3340 1156.7074 1166.9168 1181.9285 1214.4321 1247.4616 1270.4003 1291.8813 1332.2734 1355.4563 1366.3720 1389.9817 1394.8489 1405.7282 1428.0903 1431.7868 1461.6257 1467.8696 1472.7838 1475.0010 1481.6657 1491.7093 1497.4939 1514.9259 1556.8225 1579.9662 1592.6134 1671.8707 2982.2798 2985.8193 2998.6955 3059.3844 3071.5989 3086.1394 3095.8271 3132.1402 3146.8571 3154.6129 3171.0744 3176.0910 3205.6398 3513.6081 7.8726 6.5329 5.0735 4.7308 3.1071 7.2073 1.1764 2.6532 1.7310 2.9651 6.0302 6.1353 4.3662 4.6901 4.3641 3.4275 4.7694 4.9663 3.7325 6.0214 4.8192 3.1215 5.1109 3.8149 2.1602 3.6253 4.3015 4.8426 4.7701 6.5748 2.5759 1.7359 4.3427 5.3599 5.7106 5.0617 4.1325 1.7627 2.2976 1.2766 2.1036 3.2833 2.4155 3.7309 1.3551 1.3798 1.5631 3.8844 1.5279 2.5715 2.5748 2.8404 1.3459 1.3222 2.0821 1.3826 2.1450 1.1858 1.5616 1.5845 4.6860 1.2583 2.0789 4.3719 5.1236 3.2476 2.9693 1.2081 2.0556 1.1943 1.9366 2.2666 1.6164 1.3011 1.2888 1.8709 1.2031 4.6880 5.9707 7.6899 6.2627 8.3538 1.0394 1.0670 1.0349 1.0955 1.0916 1.1017 1.0984 1.1002 1.0890 1.0886 1.0962 1.0973 1.0983 1.0641 0.0024 0.0026 0.0053 0.0079 0.0083 0.0259 0.0061 0.0157 0.0157 0.0346 0.1096 0.1441 0.1172 0.1538 0.1775 0.1446 0.2457 0.2839 0.2504 0.4796 0.4596 0.3126 0.5322 0.4987 0.2968 0.5780 0.8026 0.9315 0.9535 1.4959 0.6038 0.4260 1.0804 1.5389 1.7487 1.5634 1.4076 0.6675 0.9172 0.5251 0.8956 1.4288 1.2187 1.9202 0.7431 0.7755 0.8949 2.3001 0.9742 1.6449 1.6993 1.9153 0.9715 0.9844 1.5980 1.0899 1.7209 0.9759 1.3569 1.4528 4.4559 1.2373 2.1741 4.7325 5.6359 3.6969 3.4037 1.4066 2.4701 1.4426 2.4375 2.8774 2.0657 1.6678 1.6669 2.4529 1.5895 6.3390 8.5261 11.3100 9.3591 13.7576 5.4468 5.6043 5.4827 6.0414 6.0677 6.1823 6.2025 6.3593 6.3540 6.3830 6.4948 6.5218 6.6496 7.7399 0.3946 0.2743 0.1441 0.4826 0.2720 2.8106 0.6849 4.9570 0.6482 1.3462 1.3136 0.2289 4.4152 7.5823 0.9971 1.2009 1.8431 10.3702 1.6832 4.9838 3.6719 1.9933 17.0620 11.4388 21.6318 21.3478 50.6756 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