Gaussian 09 GINC-KIMIK2031 CBGUSER 000295019 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26778.inp" -scrdir="/scratch/" chk=000295019.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000295019 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 15 15 16 16 17 17 18 19 20 20 20 17 20 14 6 14 26 13 14 31 6 7 10 8 9 12 11 21 11 22 23 24 25 27 28 29 30 15 16 18 32 19 33 18 19 34 35 36 37 38 1.3804 1.4467 1.2169 1.4355 1.4199 1.0201 1.4357 1.419 1.0187 1.4231 1.4078 1.4978 1.4026 1.4052 1.4975 1.3947 1.0956 1.3931 1.0874 1.099 1.099 1.0983 1.0901 1.0992 1.0992 1.0983 1.4058 1.4126 1.3987 1.088 1.3861 1.0979 1.3975 1.4122 1.0851 1.0895 1.0981 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 14 13 13 14 6 6 7 3 3 5 5 5 9 6 6 11 7 7 11 5 5 5 23 23 24 8 8 9 7 7 7 28 28 29 4 4 15 2 2 3 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 26 26 14 31 31 7 10 10 5 8 8 9 12 12 11 21 21 11 22 22 23 24 25 24 25 25 9 27 27 28 29 30 29 30 30 15 16 16 3 4 4 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 117.6821 125.2458 115.7955 118.9587 124.7424 115.3103 119.9474 118.459 120.42 121.121 118.0646 121.1889 120.7465 120.2962 121.3939 118.3099 119.6369 120.7667 119.5964 120.3715 119.8512 119.7774 111.4215 111.4206 112.8428 109.0143 105.9129 105.9121 120.4899 119.4352 120.0749 111.3386 111.3377 112.443 107.8861 106.7793 106.7793 117.0212 122.6804 120.2984 124.1796 123.3201 112.5003 120.2176 120.9003 118.882 119.7846 120.3283 119.8872 125.8724 112.5896 121.538 118.8159 119.5474 121.6367 119.3456 121.2973 119.3571 101.7222 110.4077 110.4078 110.9191 110.9192 112.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 17 17 17 14 14 26 26 6 6 26 26 14 14 31 31 13 13 31 31 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 5 5 12 12 5 5 5 9 9 9 6 6 21 21 7 7 22 22 4 4 16 16 4 4 15 15 13 13 32 32 13 13 33 33 1 1 19 19 1 1 18 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 6 6 6 6 14 14 14 14 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 18 19 36 37 38 5 8 5 8 2 4 2 4 15 16 15 16 2 3 2 3 3 8 3 8 9 12 9 12 23 24 25 23 24 25 11 21 11 21 11 22 11 22 28 29 30 28 29 30 9 27 9 27 8 27 8 27 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 0.0013 -179.999 179.9996 62.2069 -62.2076 -179.9403 0.0658 0.0371 -179.9568 0.0078 179.9864 -179.969 0.0096 -179.9581 0.0465 0.0197 -179.9757 -0.0155 -179.9944 -179.9924 0.0288 -179.9907 0.0032 0.0108 -179.9953 -0.0024 179.9983 179.996 -0.0032 -61.0114 60.9849 179.9859 118.9902 -119.0135 -0.0125 179.9921 -0.0097 -0.0016 179.9966 0.0001 -179.9993 179.9993 -0.0001 -60.2098 60.2281 -179.9911 119.791 -119.7712 0.0097 -0.0008 179.9995 -179.999 0.0013 0.0016 -179.9987 -179.999 0.0007 -179.9946 0.0056 0.0009 -179.9989 179.9949 -0.0069 -0.0003 179.9978 -0.0006 179.9997 179.9991 -0.0005 -0.0004 179.9996 -179.9986 0.0015 179.9996 -0.0008 -0.0001 179.9995 -179.9991 0.0009 0.0006 -179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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= 12246 NPrTT= 62602 LenC2= 9813 LenP2D= 31144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.72D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00795 0.00799 0.01075 0.01219 0.01222 0.01329 0.01334 0.01429 0.01440 0.01449 0.01520 0.01726 0.01739 0.01896 0.01951 0.01969 0.02011 0.02030 0.02052 0.02057 0.02092 0.02094 0.02105 0.02109 0.02114 0.02138 0.02161 0.02170 0.04855 0.06996 0.07063 0.07146 0.07248 0.09862 0.10590 0.12811 0.14716 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16015 0.16095 0.16345 0.21902 0.22079 0.22433 0.22497 0.22994 0.23215 0.23640 0.24372 0.24702 0.24984 0.24994 0.25000 0.25111 0.27501 0.31957 0.32594 0.32815 0.33520 0.33757 0.33774 0.33790 0.33838 0.33872 0.33889 0.34018 0.34188 0.34404 0.34404 0.34797 0.34900 0.35014 0.35107 0.35341 0.36782 0.37889 0.38448 0.40596 0.40851 0.41269 0.41524 0.41879 0.42728 0.43855 0.44107 0.44333 0.44546 0.44957 0.45057 0.45397 0.46234 0.47369 0.50003 0.50519 0.58991 0.76906 RFO step: Lambda=-3.78171253D-07. 1 2 3 0.00216931 0.00000288 0.00000000 0.00000064 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.65825 2.76435 2.39141 2.69430 2.66099 1.92889 2.69486 2.65749 1.93143 2.70927 2.69086 2.87828 2.68122 2.68009 2.87741 2.66015 2.06081 2.66501 2.07111 2.09792 2.09791 2.07803 2.07051 2.09161 2.09161 2.08432 2.67880 2.68987 2.66732 2.07566 2.65552 2.06128 2.67556 2.67669 2.06699 2.06792 2.07865 2.09406 2.09407 2.04717 2.23758 2.00092 2.04469 2.23016 1.99540 2.05762 2.07855 2.08741 2.11722 2.04169 2.13207 2.10943 2.08565 2.12135 2.07618 2.07876 2.08227 2.12216 2.10615 2.08110 2.09594 1.95456 1.95455 1.94811 1.88327 1.85888 1.85889 2.10784 2.08060 2.09475 1.95602 1.95602 1.92731 1.87136 1.87452 1.87453 2.04952 2.15765 2.07602 2.17250 2.15979 1.95089 2.11645 2.09266 2.07408 2.09047 2.08276 2.10996 2.17911 2.01797 2.08610 2.08447 2.07922 2.11950 2.11287 2.10236 2.06796 1.83638 1.94498 1.94500 1.91275 1.91275 1.91058 0.00006 -3.14152 3.14153 1.06990 -1.07002 -3.14126 0.00037 -0.00005 3.14158 0.00153 3.13973 -3.13967 -0.00147 3.14158 -0.00003 0.00023 -3.14137 -0.00144 -3.13966 3.13990 0.00168 -3.14153 0.00003 0.00007 -3.14156 -0.00002 -3.14159 3.14156 -0.00001 -1.05929 1.05902 3.14146 2.08230 -2.08257 -0.00013 3.14154 -0.00006 -0.00002 3.14157 0.00000 -3.14158 3.14158 -0.00001 -1.05245 1.05254 -3.14155 2.08916 -2.08903 0.00007 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14156 -0.00001 -0.00002 -3.14159 -3.14157 -0.00003 0.00001 3.14155 0.00002 -3.14157 3.14159 0.00000 0.00000 3.14158 -3.14154 0.00004 -3.14159 0.00000 -0.00001 3.14158 3.14158 0.00000 -0.00001 -3.14158 -0.00002 -0.00007 0.00001 0.00000 -0.00006 0.00001 0.00006 0.00003 -0.00001 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00007 -0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00008 0.00010 -0.00010 0.00009 0.00001 0.00001 -0.00001 -0.00001 0.00008 -0.00010 0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00021 -0.00013 -0.00010 0.00126 -0.00168 0.00158 -0.00136 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00001 0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00016 -0.00029 0.00021 0.00013 -0.00015 0.00002 0.00016 0.00001 0.00000 -0.00020 0.00023 0.00000 0.00002 0.00005 -0.00001 0.00000 0.00003 0.00017 0.00002 0.00002 0.00002 0.00000 0.00002 0.00004 0.00004 0.00002 -0.00001 0.00009 0.00015 0.00003 0.00005 0.00000 -0.00005 0.00011 0.00004 -0.00001 0.00001 0.00006 0.00006 -0.00012 -0.00016 -0.00019 0.00035 -0.00009 -0.00017 0.00026 -0.00016 -0.00012 0.00027 -0.00016 -0.00010 0.00027 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0.00008 -0.00004 -0.00026 -0.00027 0.00013 0.00011 -0.00155 0.00207 -0.00194 0.00167 0.00015 0.00017 -0.00020 -0.00017 0.00155 -0.00204 0.00190 -0.00168 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00007 0.00005 0.00002 0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 2.65818 2.76420 2.39149 2.69434 2.66090 1.92891 2.69496 2.65751 1.93143 2.70916 2.69095 2.87826 2.68121 2.68009 2.87739 2.66015 2.06083 2.66508 2.07112 2.09793 2.09793 2.07804 2.07052 2.09163 2.09163 2.08434 2.67878 2.68993 2.66737 2.07568 2.65553 2.06127 2.67555 2.67671 2.06700 2.06792 2.07866 2.09410 2.09410 2.04712 2.23745 2.00088 2.04485 2.23022 1.99529 2.05768 2.07847 2.08738 2.11733 2.04164 2.13199 2.10955 2.08566 2.12134 2.07619 2.07872 2.08219 2.12227 2.10617 2.08113 2.09589 1.95456 1.95456 1.94811 1.88329 1.85886 1.85887 2.10781 2.08067 2.09471 1.95604 1.95604 1.92731 1.87137 1.87450 1.87450 2.04940 2.15770 2.07608 2.17239 2.15986 1.95094 2.11638 2.09268 2.07413 2.09048 2.08270 2.11000 2.17905 2.01796 2.08618 2.08447 2.07927 2.11945 2.11279 2.10244 2.06796 1.83631 1.94505 1.94506 1.91270 1.91270 1.91060 0.00006 -3.14153 3.14155 1.06998 -1.07006 -3.14152 0.00010 0.00008 -3.14149 -0.00001 -3.14139 3.14158 0.00020 -3.14146 0.00015 0.00004 -3.14154 0.00011 3.14148 -3.14138 0.00000 -3.14155 0.00002 0.00003 -3.14158 -0.00001 3.14158 3.14159 0.00000 -1.05926 1.05909 3.14151 2.08232 -2.08251 -0.00010 3.14156 -0.00005 -0.00001 3.14157 0.00000 -3.14159 3.14159 0.00000 -1.05246 1.05258 -3.14153 2.08914 -2.08901 0.00006 -0.00001 3.14159 -3.14158 0.00002 0.00001 -3.14159 -3.14158 0.00000 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00003 0.00000 3.14157 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14157 0.00002 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000026 0.008874 0.002169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.262538e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 15 15 16 16 17 17 18 19 20 20 20 17 20 14 6 14 26 13 14 31 6 7 10 8 9 12 11 21 11 22 23 24 25 27 28 29 30 15 16 18 32 19 33 18 19 34 35 36 37 38 1.4067 1.4628 1.2655 1.4258 1.4081 1.0207 1.4261 1.4063 1.0221 1.4337 1.4239 1.5231 1.4188 1.4182 1.5227 1.4077 1.0905 1.4103 1.096 1.1102 1.1102 1.0996 1.0957 1.1068 1.1068 1.103 1.4176 1.4234 1.4115 1.0984 1.4052 1.0908 1.4158 1.4164 1.0938 1.0943 1.1 1.1081 1.1081 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 14 13 13 14 6 6 7 3 3 5 5 5 9 6 6 11 7 7 11 5 5 5 23 23 24 8 8 9 7 7 7 28 28 29 4 4 15 2 2 3 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17 1 1 1 36 36 37 1 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 14 26 26 14 31 31 7 10 10 5 8 8 9 12 12 11 21 21 11 22 22 23 24 25 24 25 25 9 27 27 28 29 30 29 30 30 15 16 16 3 4 4 18 32 32 19 33 33 18 19 19 17 34 34 17 35 35 36 37 38 37 38 38 117.2942 128.2039 114.644 117.1521 127.7788 114.3282 117.893 119.092 119.6001 121.308 116.98 122.1586 120.8613 119.499 121.5447 118.9563 119.1041 119.3052 121.5907 120.6735 119.2382 120.0883 111.988 111.9876 111.6183 107.9034 106.506 106.5066 120.7702 119.2097 120.0201 112.0719 112.0715 110.427 107.221 107.4024 107.4024 117.4287 123.6243 118.9471 124.4752 123.747 111.7775 121.2634 119.9004 118.8362 119.7753 119.3331 120.8915 124.854 115.6213 119.5247 119.4312 119.1306 121.4382 121.0583 120.4562 118.4855 105.2168 111.4392 111.44 109.5925 109.5922 109.4684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 17 17 17 14 14 26 26 6 6 26 26 14 14 31 31 13 13 31 31 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 5 5 5 5 12 12 5 5 5 9 9 9 6 6 21 21 7 7 22 22 4 4 16 16 4 4 15 15 13 13 32 32 13 13 33 33 1 1 19 19 1 1 18 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 6 6 6 6 14 14 14 14 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 18 19 36 37 38 5 8 5 8 2 4 2 4 15 16 15 16 2 3 2 3 3 8 3 8 9 12 9 12 23 24 25 23 24 25 11 21 11 21 11 22 11 22 28 29 30 28 29 30 9 27 9 27 8 27 8 27 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 0.0035 -179.996 179.9966 61.3007 -61.3075 -179.9808 0.0213 -0.003 -180.0009 0.0878 -180.1069 180.1104 -0.0843 -180.0006 -0.0014 0.0135 -179.9874 -0.0825 180.1106 -180.0969 0.0961 -179.9963 0.0017 0.0041 -179.998 -0.0013 180.0 179.9984 -0.0004 -60.6931 60.6773 179.9923 119.3073 -119.3223 -0.0073 179.9968 -0.0034 -0.001 179.9988 0.0003 -179.9994 179.999 -0.0006 -60.301 60.3063 -179.9975 119.7003 -119.6924 0.0038 0.0 180.0002 -179.9998 0.0004 0.0004 -179.9999 -179.9999 -0.0002 -180.002 -0.0008 -0.0012 -180.0 180.0014 -0.0015 0.0005 179.9977 0.0012 -179.9986 179.9999 0.0001 0.0002 179.9993 -179.9969 0.0022 -179.9998 0.0 -0.0004 179.9994 179.9992 0.0001 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.389824 0.000000 7.839158 2.331994 0.000000 5.589277 2.321958 2.360447 0.000000 10.283240 4.343845 2.451114 4.793974 0.000000 9.042611 2.936580 1.435488 3.736086 1.423086 0.000000 11.474778 5.286740 3.733773 6.093901 1.407823 2.432395 0.000000 9.168249 2.780021 2.472471 4.379531 2.456260 1.402567 2.811189 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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0.54171 0.95339 0.92366 0.76269 0.02997 0.10416 0.23484 1.17442 0.81402 0.77693 0.28928 0.78271 0.95011 0.82289 -0.05620 -0.08301 0.20145 1.17427 0.81414 0.74585 0.50345 0.93055 0.91722 0.81231 0.06486 0.09892 0.28347 1.17433 0.81404 0.74940 0.55774 0.92461 0.93586 0.77778 0.04410 0.15789 0.24555 1.17432 0.81428 0.75117 0.67881 0.81071 0.87156 0.97122 0.13616 0.15064 0.18271 0.50368 0.18806 0.52125 0.24383 0.51203 0.25656 0.51202 0.25652 0.51303 0.21502 0.49985 0.19076 0.51930 0.25343 0.51216 0.25917 0.51216 0.25917 0.51438 0.24693 0.50104 0.21460 0.52036 0.25978 0.50207 0.18754 0.51938 0.23649 0.51333 0.23068 0.51429 0.24196 0.51741 0.26261 0.51741 0.26261 0.3641 -5.7246 -0.0030 5.7362 -93.1298 -105.8352 -124.6851 -5.0103 -0.0173 0.0077 14.7535 2.0482 -16.8017 -5.0103 -0.0173 0.0077 115.3048 22.5144 0.0422 -6.1682 -64.4288 -0.0279 6.3570 6.6228 -0.0101 0.0444 -10565.5844 -1056.8354 -150.5819 -397.3571 -0.3808 -63.0791 0.0447 0.3482 -0.0421 -2172.7682 -2243.2377 -227.9185 0.0301 0.1459 8.5084 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 0 252.18339999999984 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598948 0.000000 7.931252 2.366780 0.000000 5.671633 2.357185 2.330200 0.000000 10.367948 4.417120 2.437822 4.733020 0.000000 9.197731 3.007230 1.425762 3.713803 1.433685 0.000000 11.644677 5.406530 3.743452 6.071546 1.423944 2.463384 0.000000 9.474266 2.897560 2.489853 4.428173 2.481020 1.418839 2.853957 0.000000 11.848240 5.326782 4.244304 6.515536 2.455169 2.819434 1.418241 2.449834 0.000000 10.391254 5.162558 2.833368 4.750214 1.523120 2.555888 2.569344 3.866995 3.862631 0.000000 10.847427 4.250314 3.759292 5.821389 2.838963 2.436730 2.457828 1.407692 1.410262 4.361837 0.000000 12.938162 6.869628 5.009612 7.290292 2.571914 3.875232 1.522661 4.376059 2.533953 3.012017 3.839688 0.000000 4.246073 2.983856 3.712300 1.426059 6.138990 5.044008 7.451767 5.567921 7.798862 6.166868 6.975576 8.703832 0.000000 6.648560 1.265478 1.408137 1.406284 3.790722 2.549309 5.003463 3.053305 5.259004 4.219818 4.457574 6.352598 2.543307 0.000000 3.764215 4.381100 4.729283 2.430129 7.063663 6.134796 8.442254 6.829431 8.943674 6.818456 8.231658 9.575990 1.417560 3.776559 0.000000 3.697626 2.902318 4.453380 2.511541 6.866542 5.598187 8.061444 5.779356 8.170934 7.155380 7.149803 9.429032 1.423420 3.076665 2.447206 0.000000 1.406687 5.336108 6.540218 4.267340 8.974429 7.828197 10.265177 8.173592 10.514629 8.984878 9.562532 11.542682 2.842956 5.282988 2.441493 2.456583 0.000000 2.501956 5.386406 6.068575 3.740496 8.440294 7.450635 9.803132 8.033134 10.236925 8.229522 9.440821 10.968272 2.465472 4.998460 1.411485 2.839288 1.415844 0.000000 2.389200 4.255719 5.843005 3.777310 8.264915 7.003428 9.466673 7.150109 9.558864 8.499928 8.503332 10.830242 2.446932 4.477900 2.807441 1.405241 1.416445 2.446939 0.000000 1.462833 7.784862 8.852852 6.530884 11.262965 10.190043 12.595872 10.606634 12.919580 11.114354 12.001216 13.812052 5.147713 7.665063 4.300367 4.905585 2.450684 2.889923 3.725270 0.000000 8.734141 2.159717 2.723559 4.141986 3.461965 2.171875 3.944362 1.090532 3.445991 4.727074 2.186140 5.466573 5.074024 2.741069 6.425742 5.047340 7.492140 7.516712 6.366447 9.942100 0.000000 12.897307 6.338028 5.340216 7.608009 3.445093 3.915414 2.175090 3.440639 1.095982 4.741582 2.177099 2.716889 8.880360 6.337873 10.037010 9.209436 11.575478 11.324194 10.587746 13.989796 4.351903 0.000000 9.978558 5.129782 2.829636 4.445547 2.195125 2.892003 3.307779 4.234689 4.515879 1.110169 4.880594 3.768289 5.817858 4.099840 6.370177 6.876528 8.581925 7.769588 8.178983 10.645237 4.977998 5.419599 0.000000 9.975622 5.128762 2.829475 4.444289 2.195117 2.891888 3.307859 4.234588 4.515918 1.110166 4.880559 3.768449 5.815867 4.099493 6.367826 6.874454 8.579188 7.766902 8.176519 10.642163 4.977856 5.419668 1.795188 0.000000 11.449693 6.229713 3.923098 5.831157 2.182486 3.478284 2.675253 4.661840 4.088457 1.099646 4.888557 2.508884 7.240801 5.316158 7.831612 8.251919 10.044767 9.242492 9.590953 12.131977 5.613169 4.776646 1.770703 1.770707 0.000000 8.083998 3.243105 1.020727 2.428469 2.526166 2.070833 3.945365 3.365493 4.737138 2.322399 4.507422 4.982464 3.848611 2.082448 4.597226 4.852669 6.677386 5.996908 6.182323 8.861870 3.725473 5.813109 2.165805 2.165624 3.408882 0.000000 11.222805 4.673014 4.649205 6.531045 3.934626 3.428213 3.448934 2.165051 2.176106 5.457488 1.095665 4.709507 7.565196 5.130414 8.888055 7.549469 10.000086 10.019124 8.842995 12.450703 2.513807 2.507881 5.955435 5.955395 5.965679 5.478748 0.000000 13.091522 7.228136 5.248674 7.444148 2.914222 4.260189 2.193209 4.910362 3.277964 2.999100 4.503653 1.106830 8.859968 6.614219 9.646791 9.665299 11.692188 11.045967 11.052282 13.905834 5.980768 3.488811 3.482582 3.915178 2.326870 5.093039 5.397387 0.000000 13.089524 7.227573 5.248733 7.443590 2.914250 4.260205 2.193204 4.910341 3.277914 2.999160 4.503605 1.106832 8.858871 6.614171 9.645461 9.664033 11.690412 11.044311 11.050680 13.903728 5.980744 3.488739 3.915111 3.482854 2.326843 5.093115 5.397324 1.782004 0.000000 13.806448 7.551326 5.886394 8.203252 3.476465 4.632974 2.169646 4.851470 2.602518 4.100004 4.011647 1.102976 9.598636 7.171072 10.538243 10.231088 12.422363 11.916757 11.636317 14.734032 5.922375 2.315923 4.834957 4.835136 3.601468 5.968757 4.683514 1.780974 1.780976 0.000000 6.143711 3.243315 2.440577 1.022070 4.605671 3.859832 6.012281 4.840238 6.667669 4.299715 6.174846 7.076692 2.068615 2.089756 2.521385 3.380062 4.746706 3.931069 4.515534 6.814648 4.762650 7.761539 3.909235 3.908034 5.326919 2.095823 6.999175 7.143040 7.142576 8.063072 0.000000 4.660581 4.898023 4.705813 2.640691 6.864394 6.130659 8.279582 7.022504 8.944691 6.389592 8.392757 9.282244 2.183643 4.045233 1.098394 3.445890 3.431181 2.166625 3.905802 4.951172 6.782605 10.039488 5.889215 5.887010 7.332689 4.339014 9.153032 9.281615 9.280435 10.296805 2.281138 0.000000 4.565654 2.184356 4.186486 2.757615 6.487378 5.125076 7.563984 5.066121 7.506358 7.002178 6.382054 9.000114 2.176504 2.783571 3.433992 1.090784 3.447985 3.930052 2.176798 5.867464 4.218685 8.503804 6.815052 6.813350 8.099362 4.795056 6.674387 9.304983 9.303930 9.720296 3.756778 4.345815 0.000000 2.798998 6.414640 6.889140 4.595952 9.192169 8.299094 10.584342 8.978347 11.109564 8.833545 10.383695 11.673059 3.446303 5.926191 2.166063 3.932874 2.194654 1.093803 3.449101 2.594691 8.520326 12.203039 8.328151 8.325353 9.797132 6.693232 11.007940 11.699132 11.697378 12.658404 4.597429 2.473723 5.023579 0.000000 2.565019 4.704282 6.572349 4.679589 8.946567 7.617214 10.068961 7.578065 10.022631 9.317195 8.870953 11.485601 3.443680 5.170617 3.901590 2.175108 2.163865 3.429533 1.094296 4.024030 6.690907 11.009932 9.035919 9.033459 10.415544 7.023546 9.084350 11.752964 11.751290 12.230660 5.497600 4.999893 2.519952 4.345324 0.000000 2.048051 8.631054 9.840747 7.533961 12.264849 11.150919 13.577577 11.492537 13.843909 12.166630 12.874095 14.824116 6.128508 8.609602 5.367577 5.729176 3.329659 3.963319 4.437136 1.099977 10.773876 14.902829 11.705142 11.701986 13.194339 9.896592 13.267272 14.934532 14.932309 15.727123 7.869668 6.048131 6.613699 3.688300 4.496125 0.000000 2.133739 7.937277 8.834535 6.520706 11.206872 10.195975 12.560829 10.693299 12.952357 10.974080 12.092174 13.728811 5.200500 7.715584 4.225639 5.137514 2.775425 2.876277 4.094204 1.108131 10.085474 14.030244 10.407160 10.559043 11.965191 8.770723 12.591378 13.734398 13.849226 14.674911 6.708232 4.743047 6.137920 2.387832 4.521607 1.804267 0.000000 2.133749 7.937058 8.834153 6.520826 11.205720 10.195159 12.559412 10.692488 12.950962 10.972943 12.091051 13.727150 5.200604 7.715712 4.225718 5.137619 2.775486 2.876336 4.094290 1.108132 10.084962 14.028686 10.561100 10.403092 11.963809 8.770304 12.590278 13.849618 13.730626 14.673135 6.708289 4.743118 6.138045 2.387853 4.521688 1.804265 1.809540 0.000000 1.3135534 0.1051538 0.0975431 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= 220 221 221 221 221 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 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= 12246 NPrTT= 62602 LenC2= 9769 LenP2D= 30985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.14D-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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.902292219041 -878.865113321411 0.037178897630 -879.170814709688 -0.305701388278 -879.205285768709 -0.034471059021 -879.309871983838 -0.104586215129 -879.314641178453 -0.004769194616 -879.315419018014 -0.000777839561 -879.315550285931 -0.000131267917 -879.315554541663 -0.000004255731 -879.315564956234 -0.000010414571 -879.315564749567 0.000000206666 -879.315565331767 -0.000000582200 -879.315565401725 -0.000000069957 -879.315565415810 -0.000000014085 -879.315565417466 -0.000000001656 -879.315565417487 -0.000000000021 -879.315565417542 -0.000000000055 -879.315565418 17 8.757496934663e+02 -4.860889284878e+03 1.699919531417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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. 1.43240164e-01 -2.25224743e+00 -1.17773821e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009022327 0.006894899 0.000007711 0.006045451 0.063733690 0.000020920 -0.000937727 0.004663962 0.000000345 -0.001367431 0.009788502 -0.000009600 0.001802245 0.004338096 -0.000001619 0.013158004 -0.009794934 -0.000008673 -0.005348682 0.003934320 -0.000001359 0.010340946 0.015709517 -0.000018952 -0.005803299 0.002554048 0.000001242 -0.002147151 -0.008318658 0.000011472 -0.000276660 0.008281004 -0.000001727 -0.008193339 -0.006157858 0.000006075 -0.018464444 -0.008990273 -0.000007759 -0.005843865 -0.071883157 0.000004280 -0.002061578 -0.000179612 0.000001233 -0.012195611 0.013692056 0.000019132 -0.001246793 0.015744397 0.000017766 0.003913403 -0.004851497 -0.000004337 0.002448352 -0.004889890 -0.000007367 0.004520437 0.013671341 0.000014841 -0.003163072 -0.004824428 0.000005000 -0.005708610 0.001232882 0.000001537 0.004863613 -0.003511758 -0.004223805 0.004869637 -0.003500703 0.004215882 -0.001425210 0.000700639 -0.000001276 0.001129318 0.000086619 0.000000131 0.000155488 0.003782907 -0.000002403 -0.001376657 -0.004580756 -0.003052788 -0.001374365 -0.004577534 0.003059893 -0.000880613 0.003833722 -0.000001458 -0.001810465 -0.001583540 -0.000003088 -0.003187516 -0.005683790 -0.000006747 0.003221156 -0.005949491 -0.000007498 0.004385066 -0.004155238 -0.000005240 0.001886013 0.001820918 0.000002293 0.006179010 -0.005807926 -0.000006925 0.002436059 -0.007604700 -0.005542449 0.002436566 -0.007617774 0.005525317 0.071883157 0.010464996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.326873816918 -879.326892479274 -0.000018662356 -879.326892444270 0.000000035005 -879.326892521708 -0.000000077438 -879.326892534806 -0.000000013099 -879.326892536444 -0.000000001638 -879.326892536595 -0.000000000151 -879.326892536629 -0.000000000034 -879.326892537 8 8.749438224384e+02 -4.832889006655e+03 1.686282375181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788326 -18.735775 -14.044228 -14.041830 -10.036850 -9.958639 -9.951466 -9.949433 -9.948097 -9.913068 -9.912388 -9.911026 -9.909149 -9.907346 -9.899740 -9.897752 -9.894689 -9.892496 -9.890718 -9.887091 -0.966813 -0.963506 -0.875372 -0.855087 -0.775252 -0.764959 -0.703488 -0.697804 -0.682321 -0.673973 -0.642938 -0.628208 -0.609015 -0.585285 -0.567527 -0.541666 -0.531826 -0.518958 -0.496392 -0.488911 -0.471036 -0.452323 -0.426639 -0.421088 -0.410476 -0.409686 -0.404571 -0.399207 -0.388807 -0.379676 -0.371522 -0.369739 -0.364901 -0.363148 -0.356603 -0.353865 -0.347270 -0.343058 -0.336716 -0.318092 -0.314182 -0.304559 -0.294523 -0.291720 -0.277967 -0.262933 -0.241099 -0.226101 -0.214493 -0.207607 -0.191044 -0.170983 -0.042234 -0.037311 -0.027033 -0.012041 0.016592 0.023780 0.046261 0.068428 0.088950 0.091480 0.099699 0.103101 0.105630 0.111105 0.111578 0.126196 0.130711 0.144103 0.147383 0.150349 0.157189 0.159655 0.159730 0.168834 0.168994 0.175931 0.176853 0.186831 0.188334 0.193164 0.201108 0.214644 0.219043 0.232317 0.233227 0.234754 0.257302 0.260507 0.265027 0.273121 0.279814 0.283641 0.286506 0.292765 0.293634 0.298686 0.305967 0.307369 0.312053 0.315167 0.327791 0.334412 0.337999 0.349771 0.358828 0.361071 0.361148 0.370382 0.375483 0.378857 0.383881 0.388167 0.393751 0.401703 0.404904 0.406783 0.419028 0.423565 0.425678 0.425917 0.436600 0.444614 0.446047 0.448416 0.461510 0.462035 0.479425 0.492561 0.498097 0.519750 0.532099 0.548495 0.554216 0.558797 0.571836 0.595419 0.601786 0.616932 0.627644 0.632703 0.638729 0.652664 0.664371 0.687132 0.711997 0.722091 0.737065 0.759515 0.770624 0.784261 0.788290 0.810085 0.819006 0.847308 0.866223 0.880455 0.906999 0.910234 0.927405 0.942334 0.950891 0.957318 0.977017 0.991159 1.010489 1.025343 1.029865 1.039852 1.043592 1.044193 1.054534 1.082071 1.085022 1.090020 1.113824 1.124861 1.136069 1.145391 1.168024 1.179304 1.202112 1.232681 1.239955 1.286937 1.308164 1.328837 1.373548 1.397234 1.406518 1.456277 1.493459 1.526967 1.744054 1.793683 22.278702 22.328480 22.410749 22.513978 22.543955 22.564363 22.578060 22.605260 22.625761 22.628396 22.636262 22.676178 22.710271 22.722598 22.777823 22.809661 31.472742 31.531129 41.558903 41.562944 29.116562 29.117302 22.045051 22.044936 15.959692 15.957089 15.957140 15.958372 15.956358 15.955046 15.954766 15.956003 15.954959 15.955703 15.954379 15.954582 15.955411 15.955905 15.954920 15.954001 2.329242 2.537395 2.218949 1.909290 1.541421 1.592312 1.468309 1.641108 1.603478 1.679442 1.581205 1.650909 1.482620 1.733889 1.419986 1.550203 1.595708 1.582954 1.526068 1.260715 1.602842 1.527826 1.234062 1.456929 1.150974 1.363208 1.175504 1.263962 1.026824 1.255058 1.412999 1.487459 0.958878 1.828755 1.328769 1.245885 1.775138 1.091480 1.215672 1.202232 1.497077 1.459469 1.418607 1.472660 2.074234 1.494320 1.887961 1.149936 2.417653 1.186161 1.563660 1.722340 1.712562 1.425914 1.430806 1.666829 1.287104 2.149167 1.863162 1.314064 1.371166 1.289557 1.267670 1.600473 1.153528 1.096464 1.832473 1.996537 1.116480 1.372114 1.425524 1.354851 1.249556 1.026091 1.261332 1.278183 1.194550 1.479426 1.733544 1.441966 1.273178 1.926408 1.552876 1.533732 1.099588 1.106149 1.576075 1.143123 1.212738 1.351772 1.316032 1.596438 1.975976 1.838962 1.396797 1.336344 1.523207 1.801760 1.333870 1.869688 1.316517 1.701177 1.445034 1.347438 1.708614 2.042987 1.802423 1.816035 1.478539 2.075190 1.978753 2.404652 1.418648 1.921403 1.456128 2.325995 1.495709 1.723412 1.839864 1.955605 1.485419 2.051310 2.430202 1.947867 1.552995 2.378115 1.534280 2.092746 2.396090 1.487032 2.397622 2.771714 1.704775 2.201311 2.284490 2.465600 1.937978 2.240546 2.099814 3.180778 2.091543 3.177003 2.680413 2.149138 2.022180 2.386626 2.450759 2.490068 2.564229 2.395544 2.451781 2.727623 2.707008 2.578349 3.038984 2.695698 2.866392 3.058590 2.863464 2.817705 2.759245 2.829897 2.679247 2.918927 2.889315 2.898383 2.962050 2.516761 2.865722 2.754810 2.951688 2.496634 2.931425 2.746846 2.725700 2.697382 2.569342 2.640353 2.768007 2.778767 2.874142 2.912947 2.616058 2.992005 2.753623 2.885123 2.758520 2.762574 3.098681 3.222473 2.932914 3.075265 3.880877 3.199648 4.978485 5.369175 57.410153 57.411104 57.393654 57.390629 57.408788 57.409161 57.408162 57.411452 57.396042 57.392820 57.394163 57.390918 57.397508 57.397618 57.382569 57.384661 80.071403 80.071805 105.845343 105.841693 8.749438224384D+02 PT2006.400S 2018-04-16T21:50:05.000+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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.259399 -0.261446 -0.535708 -0.524480 0.107002 0.333207 0.392607 -0.346723 -0.481978 -0.889187 -0.241231 -0.860554 0.478029 0.282315 -0.470805 -0.290253 0.327396 -0.345042 -0.381293 -0.541596 0.308261 0.234919 0.231407 0.231460 0.271948 0.309390 0.227273 0.228670 0.228678 0.238691 0.284362 0.219856 0.310387 0.244129 0.255988 0.243750 0.219987 0.219986 0.00000 -9.95864 -9.95147 -9.94943 -9.94810 -9.91307 -9.91239 -9.91103 -9.90915 -9.90735 -9.89974 -9.89775 -9.89469 -9.89250 -9.89072 -9.88709 -0.96681 -0.96351 -0.87537 -0.85509 -0.77525 -0.76496 -0.70349 -0.69780 -0.68232 -0.67397 -0.64294 -0.62821 -0.60902 -0.58529 -0.56753 -0.54167 -0.53183 -0.51896 -0.49639 -0.48891 -0.47104 -0.45232 -0.42664 -0.42109 -0.41048 -0.40969 -0.40457 -0.39921 -0.38881 -0.37968 -0.37152 -0.36974 -0.36490 -0.36315 -0.35660 -0.35386 -0.34727 -0.34306 -0.33672 -0.31809 -0.31418 -0.30456 -0.29452 -0.29172 -0.27797 -0.26293 -0.24110 -0.22610 -0.21449 -0.20761 -0.19104 -0.17098 -0.04223 -0.03731 -0.02703 -0.01204 0.01659 0.02378 0.04626 0.06843 0.08895 0.09148 0.09970 0.10310 0.10563 0.11111 0.11158 0.12620 0.13071 0.14410 0.14738 0.15035 0.15719 0.15965 0.15973 0.16883 0.16899 0.17593 0.17685 0.18683 0.18833 0.19316 0.20111 0.21464 0.21904 0.23232 0.23323 0.23475 0.25730 0.26051 0.26503 0.27312 0.27981 0.28364 0.28651 0.29277 0.29363 0.29869 0.30597 0.30737 0.31205 0.31517 0.32779 0.33441 0.33800 0.34977 0.35883 0.36107 0.36115 0.37038 0.37548 0.37886 0.38388 0.38817 0.39375 0.40170 0.40490 0.40678 0.41903 0.42357 0.42568 0.42592 0.43660 0.44461 0.44605 0.44842 0.46151 0.46204 0.47943 0.49256 0.49810 0.51975 0.53210 0.54850 0.55422 0.55880 0.57184 0.59542 0.60179 0.61693 0.62764 0.63270 0.63873 0.65266 0.66437 0.68713 0.71200 0.72209 0.73706 0.75952 0.77062 0.78426 0.78829 0.81009 0.81901 0.84731 0.86622 0.88046 0.90700 0.91023 0.92741 0.94233 0.95089 0.95732 0.97702 0.99116 1.01049 1.02534 1.02987 1.03985 1.04359 1.04419 1.05453 1.08207 1.08502 1.09002 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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-0.285950 -0.519389 -0.507533 0.094163 0.344297 0.376777 -0.358723 -0.461741 -0.884982 -0.225439 -0.844836 0.485700 0.264125 -0.466146 -0.312005 0.320692 -0.328141 -0.353234 -0.537958 0.307256 0.228766 0.227849 0.227841 0.272014 0.311828 0.224217 0.228162 0.228166 0.235061 0.285324 0.210452 0.309076 0.239286 0.249524 0.244899 0.217903 0.217903 0.00000 4.93831737e-02 -2.44201180e+00 -3.19813526e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1255 -6.2070 -0.0008 6.2082 -93.9168 -107.3869 -125.3779 -6.4776 -0.0019 0.0107 14.9771 1.5070 -16.4840 -6.4776 -0.0019 0.0107 103.3094 11.5489 0.1535 -3.3832 -81.6720 0.2256 7.2645 1.8355 0.0423 -0.0273 -10772.3904 -1105.2483 -152.3063 -486.8767 0.4051 -25.1865 0.0850 0.5547 -0.0120 -2182.2323 -2300.8899 -234.0607 -0.0329 0.1191 19.3162 0 -879.3268925 9.198E-9 5.016E-5 11.1350828,1.1203809,-12.2554637,-4.8159308,-0.0014348,0.0079199 C01 [X(C16H18N2O2)] 0.0493832 -2.4420118 -0.0003198 @ 0.000023225 -0.000029314 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0.000004715 -0.000012383 -0.000006384 0.000002256 -0.000011554 0.000005599 -0.000008308 0.000006670 0.000000397 0.000009229 0.000006339 -0.000015479 -0.000000031 -0.000004304 -0.000001997 0.000009126 -0.000008150 0.000002868 0.000001162 0.000005961 0.000001056 0.000008667 0.000009168 -0.000000043 -0.000001095 0.000017772 0.000000072 0.000003821 -0.000001378 -0.000012767 0.000001106 -0.000000605 0.000012732 252.18339999999984 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295019 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27364.inp" -scrdir="/scratch/" chk=000295019-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 000295019 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000442 0.000050 0.008258 0.002592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.063108e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1392.3358864673 236 552 236 72 72 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 0 252.18339999999984 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.598948 0.000000 7.931252 2.366781 0.000000 5.671632 2.357185 2.330201 0.000000 10.367948 4.417120 2.437821 4.733020 0.000000 9.197731 3.007230 1.425762 3.713803 1.433685 0.000000 11.644677 5.406530 3.743452 6.071546 1.423944 2.463384 0.000000 9.474266 2.897561 2.489853 4.428173 2.481020 1.418839 2.853957 0.000000 11.848240 5.326783 4.244304 6.515537 2.455169 2.819433 1.418240 2.449835 0.000000 10.391254 5.162559 2.833368 4.750215 1.523120 2.555889 2.569344 3.866995 3.862630 0.000000 10.847427 4.250315 3.759293 5.821390 2.838964 2.436730 2.457828 1.407692 1.410263 4.361837 0.000000 12.938162 6.869629 5.009612 7.290293 2.571915 3.875232 1.522662 4.376059 2.533952 3.012017 3.839688 0.000000 4.246072 2.983856 3.712301 1.426059 6.138989 5.044008 7.451767 5.567922 7.798863 6.166869 6.975576 8.703832 0.000000 6.648560 1.265478 1.408137 1.406284 3.790722 2.549309 5.003463 3.053305 5.259004 4.219819 4.457574 6.352599 2.543307 0.000000 3.764216 4.381100 4.729283 2.430128 7.063662 6.134796 8.442253 6.829431 8.943674 6.818456 8.231658 9.575989 1.417559 3.776559 0.000000 3.697626 2.902318 4.453380 2.511541 6.866541 5.598187 8.061443 5.779356 8.170934 7.155380 7.149803 9.429032 1.423420 3.076665 2.447207 0.000000 1.406687 5.336107 6.540218 4.267339 8.974428 7.828197 10.265176 8.173592 10.514628 8.984878 9.562532 11.542682 2.842955 5.282988 2.441493 2.456583 0.000000 2.501956 5.386406 6.068575 3.740496 8.440294 7.450635 9.803131 8.033135 10.236926 8.229522 9.440821 10.968272 2.465472 4.998460 1.411485 2.839288 1.415843 0.000000 2.389200 4.255718 5.843005 3.777309 8.264915 7.003427 9.466672 7.150109 9.558863 8.499928 8.503332 10.830242 2.446932 4.477899 2.807441 1.405241 1.416445 2.446939 0.000000 1.462834 7.784862 8.852853 6.530883 11.262965 10.190044 12.595872 10.606634 12.919581 11.114355 12.001216 13.812052 5.147712 7.665063 4.300368 4.905585 2.450684 2.889923 3.725271 0.000000 8.734141 2.159717 2.723559 4.141986 3.461965 2.171875 3.944362 1.090532 3.445992 4.727075 2.186140 5.466574 5.074024 2.741069 6.425742 5.047340 7.492139 7.516712 6.366447 9.942100 0.000000 12.897307 6.338029 5.340216 7.608009 3.445094 3.915414 2.175090 3.440640 1.095982 4.741582 2.177099 2.716888 8.880360 6.337873 10.037010 9.209436 11.575478 11.324195 10.587746 13.989796 4.351903 0.000000 9.978557 5.129782 2.829635 4.445547 2.195124 2.892003 3.307779 4.234689 4.515879 1.110169 4.880595 3.768290 5.817859 4.099840 6.370177 6.876528 8.581924 7.769588 8.178982 10.645237 4.977999 5.419599 0.000000 9.975621 5.128763 2.829475 4.444289 2.195117 2.891889 3.307859 4.234589 4.515918 1.110167 4.880560 3.768450 5.815867 4.099494 6.367825 6.874455 8.579187 7.766902 8.176519 10.642163 4.977857 5.419669 1.795188 0.000000 11.449693 6.229713 3.923098 5.831157 2.182486 3.478285 2.675252 4.661840 4.088456 1.099645 4.888557 2.508884 7.240801 5.316159 7.831612 8.251919 10.044767 9.242493 9.590953 12.131977 5.613170 4.776645 1.770703 1.770708 0.000000 8.083998 3.243105 1.020727 2.428469 2.526166 2.070834 3.945365 3.365493 4.737139 2.322400 4.507423 4.982465 3.848612 2.082448 4.597225 4.852669 6.677386 5.996908 6.182323 8.861870 3.725474 5.813109 2.165805 2.165625 3.408883 0.000000 11.222805 4.673015 4.649205 6.531045 3.934627 3.428212 3.448934 2.165051 2.176106 5.457488 1.095665 4.709506 7.565196 5.130414 8.888055 7.549469 10.000085 10.019124 8.842995 12.450703 2.513808 2.507881 5.955435 5.955395 5.965678 5.478748 0.000000 13.091522 7.228137 5.248674 7.444148 2.914222 4.260190 2.193209 4.910362 3.277963 2.999100 4.503653 1.106831 8.859968 6.614219 9.646790 9.665299 11.692188 11.045967 11.052282 13.905834 5.980769 3.488811 3.482582 3.915178 2.326870 5.093040 5.397386 0.000000 13.089524 7.227573 5.248732 7.443590 2.914250 4.260204 2.193204 4.910341 3.277913 2.999160 4.503605 1.106832 8.858871 6.614171 9.645460 9.664033 11.690411 11.044311 11.050679 13.903727 5.980744 3.488739 3.915111 3.482854 2.326843 5.093115 5.397323 1.782003 0.000000 13.806447 7.551326 5.886393 8.203252 3.476465 4.632974 2.169646 4.851470 2.602517 4.100004 4.011647 1.102976 9.598636 7.171071 10.538242 10.231087 12.422362 11.916757 11.636316 14.734032 5.922375 2.315922 4.834957 4.835137 3.601467 5.968757 4.683513 1.780974 1.780976 0.000000 6.143711 3.243315 2.440577 1.022070 4.605670 3.859832 6.012281 4.840238 6.667668 4.299715 6.174846 7.076693 2.068616 2.089756 2.521384 3.380063 4.746706 3.931069 4.515534 6.814648 4.762649 7.761539 3.909235 3.908034 5.326919 2.095822 6.999175 7.143039 7.142575 8.063071 0.000000 4.660581 4.898023 4.705814 2.640691 6.864394 6.130659 8.279582 7.022504 8.944691 6.389593 8.392757 9.282245 2.183643 4.045233 1.098394 3.445891 3.431181 2.166626 3.905802 4.951172 6.782605 10.039488 5.889215 5.887010 7.332690 4.339014 9.153032 9.281615 9.280435 10.296805 2.281138 0.000000 4.565654 2.184356 4.186486 2.757615 6.487378 5.125077 7.563984 5.066122 7.506358 7.002178 6.382054 9.000114 2.176505 2.783571 3.433992 1.090784 3.447986 3.930053 2.176798 5.867465 4.218685 8.503805 6.815052 6.813350 8.099362 4.795056 6.674387 9.304983 9.303930 9.720296 3.756779 4.345816 0.000000 2.798998 6.414639 6.889141 4.595952 9.192168 8.299094 10.584342 8.978347 11.109564 8.833546 10.383696 11.673060 3.446303 5.926191 2.166063 3.932874 2.194654 1.093804 3.449101 2.594691 8.520327 12.203039 8.328151 8.325353 9.797133 6.693232 11.007940 11.699132 11.697378 12.658403 4.597430 2.473723 5.023580 0.000000 2.565019 4.704281 6.572349 4.679588 8.946567 7.617213 10.068960 7.578065 10.022632 9.317195 8.870953 11.485601 3.443679 5.170616 3.901590 2.175107 2.163864 3.429532 1.094295 4.024030 6.690907 11.009932 9.035919 9.033459 10.415544 7.023546 9.084350 11.752964 11.751290 12.230659 5.497599 4.999892 2.519952 4.345323 0.000000 2.048051 8.631053 9.840748 7.533960 12.264849 11.150919 13.577577 11.492537 13.843909 12.166631 12.874095 14.824116 6.128508 8.609602 5.367578 5.729176 3.329660 3.963319 4.437137 1.099977 10.773876 14.902829 11.705142 11.701986 13.194340 9.896592 13.267273 14.934532 14.932309 15.727123 7.869668 6.048131 6.613699 3.688301 4.496125 0.000000 2.133739 7.937277 8.834535 6.520706 11.206871 10.195975 12.560828 10.693300 12.952358 10.974081 12.092174 13.728811 5.200500 7.715584 4.225639 5.137514 2.775426 2.876277 4.094205 1.108131 10.085474 14.030244 10.407160 10.559043 11.965191 8.770723 12.591378 13.734398 13.849226 14.674911 6.708233 4.743047 6.137920 2.387832 4.521607 1.804268 0.000000 2.133749 7.937057 8.834153 6.520825 11.205719 10.195159 12.559412 10.692488 12.950962 10.972943 12.091051 13.727151 5.200604 7.715712 4.225718 5.137619 2.775486 2.876336 4.094290 1.108132 10.084962 14.028686 10.561099 10.403092 11.963809 8.770304 12.590278 13.849618 13.730625 14.673135 6.708289 4.743118 6.138045 2.387853 4.521687 1.804264 1.809540 0.000000 C16H18N2O2 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 0 252.18339999999984 AuxInfo=1/0/N:12,10,20,11,9,8,15,16,18,19,7,5,13,17,6,14,4,3,2,1/E:(7,8)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:38OO1NNC3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s7;s5;s8s9;s7;s4;s2s3s4;s13;s13;s1;s15s17;s16s17;s1;s8;s9;s10;s10;s10;s3;s11;s12;s12;s12;s4;s15;s16;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3135532 0.1051538 0.0975431 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= 12246 NPrTT= 62602 LenC2= 9769 LenP2D= 30985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.14D-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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.925995738959 -878.823737992983 0.102257745976 -879.169158146145 -0.345420153162 -879.218731618148 -0.049573472003 -879.318277818856 -0.099546200708 -879.325787887711 -0.007510068855 -879.326638897950 -0.000851010240 -879.326796981355 -0.000158083405 -879.326803607340 -0.000006625984 -879.326888160025 -0.000084552685 -879.326887709064 0.000000450960 -879.326888491343 -0.000000782278 -879.326888532464 -0.000000041122 -879.326888543422 -0.000000010958 -879.326888543939 -0.000000000517 -879.326888543988 -0.000000000050 -879.326888543963 0.000000000025 -879.326888544 17 8.749438476014e+02 -4.832888979010e+03 1.686282356397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729826. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 7.15D+02 1.93D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.75D+02 3.30D+00. 114 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.28D-01 9.40D-02. 114 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 4.89D-04 2.58D-03. 83 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 5.31D-08 1.73D-05. 11 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.77D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.25D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.094 -6.574 196.786 0.026 -0.018 91.060 560.360 -6.320 424.078 0.039 -0.080 139.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2592.600S 2018-04-16T22:01:02.000+02:00 -18.78833 -18.73577 -14.04423 -14.04183 -10.03685 -9.95864 -9.95147 -9.94943 -9.94810 -9.91307 -9.91239 -9.91103 -9.90915 -9.90735 -9.89974 -9.89775 -9.89469 -9.89250 -9.89072 -9.88709 -0.96681 -0.96351 -0.87537 -0.85509 -0.77525 -0.76496 -0.70349 -0.69780 -0.68232 -0.67397 -0.64294 -0.62821 -0.60902 -0.58528 -0.56753 -0.54167 -0.53183 -0.51896 -0.49639 -0.48891 -0.47104 -0.45232 -0.42664 -0.42109 -0.41048 -0.40969 -0.40457 -0.39921 -0.38881 -0.37968 -0.37152 -0.36974 -0.36490 -0.36315 -0.35660 -0.35386 -0.34727 -0.34306 -0.33672 -0.31809 -0.31418 -0.30456 -0.29452 -0.29172 -0.27797 -0.26293 -0.24110 -0.22610 -0.21449 -0.20761 -0.19104 -0.17098 -0.04223 -0.03731 -0.02703 -0.01204 0.01659 0.02378 0.04626 0.06843 0.08895 0.09148 0.09970 0.10310 0.10563 0.11111 0.11158 0.12620 0.13071 0.14410 0.14738 0.15035 0.15719 0.15965 0.15973 0.16883 0.16899 0.17593 0.17685 0.18683 0.18833 0.19316 0.20111 0.21464 0.21904 0.23232 0.23323 0.23476 0.25731 0.26051 0.26503 0.27312 0.27982 0.28364 0.28651 0.29277 0.29363 0.29869 0.30597 0.30737 0.31206 0.31517 0.32779 0.33441 0.33800 0.34977 0.35883 0.36107 0.36115 0.37038 0.37548 0.37886 0.38388 0.38817 0.39375 0.40170 0.40490 0.40679 0.41904 0.42357 0.42568 0.42592 0.43660 0.44462 0.44605 0.44842 0.46151 0.46204 0.47943 0.49256 0.49810 0.51975 0.53210 0.54850 0.55422 0.55880 0.57184 0.59542 0.60179 0.61693 0.62764 0.63270 0.63873 0.65266 0.66437 0.68713 0.71200 0.72209 0.73706 0.75951 0.77062 0.78426 0.78829 0.81009 0.81901 0.84731 0.86622 0.88046 0.90700 0.91023 0.92741 0.94233 0.95089 0.95732 0.97702 0.99116 1.01049 1.02534 1.02987 1.03985 1.04359 1.04419 1.05453 1.08207 1.08502 1.09002 1.11382 1.12486 1.13607 1.14539 1.16803 1.17930 1.20211 1.23268 1.23996 1.28694 1.30816 1.32884 1.37355 1.39723 1.40652 1.45628 1.49346 1.52697 1.74406 1.79368 22.27870 22.32848 22.41075 22.51398 22.54396 22.56436 22.57806 22.60526 22.62576 22.62840 22.63626 22.67618 22.71027 22.72260 22.77782 22.80966 31.47274 31.53113 41.55890 41.56294 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265205 -0.285956 -0.519389 -0.507541 0.094166 0.344302 0.376777 -0.358727 -0.461737 -0.884986 -0.225445 -0.844837 0.485714 0.264137 -0.466148 -0.312011 0.320696 -0.328146 -0.353235 -0.537952 0.307255 0.228765 0.227850 0.227840 0.272015 0.311828 0.224218 0.228162 0.228166 0.235061 0.285325 0.210451 0.309075 0.239287 0.249524 0.244899 0.217901 0.217901 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 O O N N C C C C C C C C C C C C C C C C -0.265205 -0.285956 -0.207561 -0.222216 0.094166 0.344302 0.376777 -0.051472 -0.232972 -0.157280 -0.001227 -0.153448 0.485714 0.264137 -0.255697 -0.002936 0.320696 -0.088859 -0.103712 0.142749 0.00000 -4.27502908e-02 2.44213595e+00 -3.21520310e-04 3.66093654e+02 -6.57380991e+00 1.96785916e+02 2.62505618e-02 -1.78933082e-02 9.10603495e+01 -7.1994 -1.9461 -0.0006 0.0006 0.0010 3.7505 18.1264 24.0350 53.5892 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 15.2257 23.9453 53.5828 54.7159 66.7810 94.2526 129.9944 152.3889 157.5546 180.3462 180.6731 203.6374 228.8573 233.2241 247.3614 292.4907 304.0080 341.3938 351.0964 357.5399 413.7691 426.3657 438.7501 454.6353 496.6168 500.6440 518.8916 524.5162 570.7905 571.9926 610.8231 626.6366 668.8807 694.6940 719.1851 731.0259 749.6368 783.6456 794.5608 797.9879 803.6744 843.0708 849.6459 897.7837 909.9534 914.5596 983.8642 987.8260 990.9404 991.0757 994.1247 1002.5016 1028.8258 1050.9886 1078.8169 1099.5309 1110.5033 1119.0487 1155.6451 1173.1849 1180.7920 1192.3854 1193.1855 1220.5628 1263.6034 1268.1682 1300.4576 1304.4045 1362.5284 1371.1016 1393.1778 1402.3209 1420.8893 1428.6310 1434.5209 1458.6675 1464.9234 1468.4195 1472.3149 1472.5878 1493.5996 1500.6320 1503.3458 1510.1703 1529.4815 1593.1330 1602.4086 1610.5731 1631.3895 1652.7232 2945.4860 2952.8945 2972.1694 3008.4304 3038.0967 3047.0375 3083.5747 3106.8734 3113.2938 3122.0620 3125.2270 3150.0575 3161.4956 3163.2450 3198.5751 3199.0910 3523.2601 3544.3808 3.5889 4.9342 4.5549 4.9129 5.6731 3.5021 2.2632 4.7365 3.1907 4.7080 1.2295 1.1961 1.9784 1.2376 4.4243 2.5604 5.5679 2.7585 3.1783 6.1838 3.0641 5.3729 1.8430 3.2642 4.7449 3.1297 4.7938 2.3307 2.8757 5.5932 1.3056 6.9533 5.5419 11.8395 3.5978 2.5561 5.8471 6.4651 1.4022 1.4232 4.8722 4.4509 1.4817 3.1371 1.3901 1.3421 1.3063 7.9373 1.3168 3.5099 1.4444 2.5943 1.4301 1.6101 2.2780 2.0050 1.2613 1.3298 1.3380 1.6920 1.2841 2.9308 1.5829 2.3420 1.7415 2.5905 1.7623 1.9664 4.8454 6.5865 1.2843 1.2154 3.8846 2.5584 1.1713 2.2620 1.0506 1.2361 1.0824 1.0462 1.2735 2.1893 1.0444 2.0732 1.9465 5.6044 6.4055 5.8354 6.4462 3.5898 1.0426 1.0333 1.0379 1.0977 1.1037 1.0976 1.0977 1.0894 1.0902 1.0988 1.0872 1.0960 1.0912 1.0928 1.0947 1.0950 1.0761 1.0749 0.0005 0.0017 0.0077 0.0087 0.0149 0.0183 0.0225 0.0648 0.0467 0.0902 0.0236 0.0292 0.0611 0.0397 0.1595 0.1291 0.3032 0.1894 0.2308 0.4658 0.3091 0.5755 0.2090 0.3975 0.6895 0.4622 0.7605 0.3778 0.5520 1.0782 0.2870 1.6087 1.4608 3.3664 1.0964 0.8048 1.9359 2.3392 0.5216 0.5340 1.8541 1.8639 0.6302 1.4898 0.6782 0.6614 0.7450 4.5634 0.7618 2.0312 0.8410 1.5362 0.8919 1.0479 1.5620 1.4282 0.9165 0.9811 1.0528 1.3721 1.0548 2.4551 1.3277 2.0557 1.6383 2.4546 1.7560 1.9713 5.2999 7.2953 1.4687 1.4081 4.6208 3.0765 1.4202 2.8357 1.3284 1.5703 1.3825 1.3366 1.6739 2.9047 1.3907 2.7857 2.6829 8.3808 9.6905 8.9183 10.1081 5.7772 5.3294 5.3085 5.4019 5.8536 6.0022 6.0039 6.1496 6.1958 6.2258 6.3101 6.2562 6.4076 6.4257 6.4425 6.5987 6.6024 7.8704 7.9558 1.2737 0.4258 0.1846 0.1311 5.9000 8.1771 0.0643 2.4210 1.1166 0.5721 0.0274 3.5450 0.1633 0.0158 12.0245 6.9016 7.2160 0.0559 4.9160 0.8547 0.0123 9.9446 0.1808 0.2846 8.6999 0.7288 16.3480 31.2546 11.5805 1.4291 122.3283 1.2337 2.9655 17.9838 0.0165 5.5870 13.6947 0.3862 38.9605 67.6705 0.0303 1.4118 67.5087 0.4865 1.1848 5.5026 1.7327 51.9908 3.3187 0.0528 15.2195 29.9526 9.7676 1.3460 1.8357 13.1683 0.2090 18.2721 0.7394 334.5151 39.7645 6.4061 203.7292 238.6190 10.5389 40.4902 94.9566 11.3294 25.6025 347.4924 4.4226 16.0776 4.0170 62.9499 25.5318 173.5315 13.1297 282.7581 59.5035 23.3715 391.5779 36.0990 1.2166 675.9403 106.1454 56.0778 85.3717 22.8056 1.9993 96.6417 35.6264 87.5328 41.3591 24.3642 54.5106 23.1570 23.1692 28.5110 15.2961 25.3181 10.2525 30.4658 7.9795 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