Gaussian 09 GINC-KIMIK2023 CBGUSER 000096146 EM64L-G09RevD.01 29-Jun-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 280.1967999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6066.inp" -scrdir="/scratch/" chk=000096146.chk nprocshared=4 mem=7GB #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 000096146 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 5 19 6 20 21 35 22 36 9 11 19 10 12 20 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 22 1.2228 1.2206 1.353 1.293 1.3516 1.2934 1.3758 1.0158 1.3727 1.0156 1.3853 1.3852 1.4736 1.3853 1.3852 1.4736 1.3951 1.0863 1.3949 1.0864 1.3948 1.0861 1.3949 1.086 1.3947 1.086 1.3947 1.0861 1.3949 1.0862 1.395 1.0861 1.0861 1.0861 1.1062 1.1062 1.4982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 21 4 4 22 9 9 11 10 10 12 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 7 4 4 8 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 20 21 35 35 22 36 36 11 19 19 12 20 20 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 7 33 33 8 34 34 5 22 22 6 21 21 114.1321 113.9289 120.9441 117.7219 121.3336 118.5891 118.5793 122.8315 121.3907 119.3079 119.3013 121.3876 119.3139 119.2984 119.3029 121.3754 119.3217 119.3102 121.3675 119.3223 119.3081 122.2309 118.461 119.3052 122.2165 118.4783 119.9949 120.0108 119.9944 119.998 120.0064 119.9956 120.0001 120.0272 119.9727 119.9963 120.0197 119.9841 120.0033 120.0018 119.9949 120.0026 120.0064 119.991 121.7769 121.7909 116.4321 121.9357 121.7151 116.3491 126.6959 117.4367 115.8622 129.2862 118.1428 112.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 20 20 6 6 3 3 35 35 4 4 36 36 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 5 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 5 5 19 19 6 6 20 20 21 21 21 21 22 22 22 22 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 21 35 7 33 22 36 8 34 1 22 1 22 2 21 2 21 13 23 13 23 15 25 15 25 3 33 3 33 14 24 14 24 16 26 16 26 4 34 4 34 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 2 6 2 6 179.9244 -0.32 179.7852 -0.114 179.3398 -0.7513 -179.9012 0.0006 0.0066 179.1514 -179.7402 -0.5954 -0.0056 179.2056 -179.9104 -0.6992 -0.0001 179.992 -179.9819 0.0101 0.0105 -179.9986 179.9923 -0.0168 -179.9225 -0.0181 0.0953 179.9997 0.0144 179.9922 -179.9778 0.0 -0.0008 179.9959 179.9914 -0.0119 179.9299 0.0231 -0.0625 -179.9693 -0.0056 179.9979 -179.9978 0.0058 -0.0182 179.9939 -179.9964 0.0157 -0.0153 179.999 179.9934 0.0077 -0.009 179.9981 179.9941 0.0013 0.0007 -179.9935 179.9972 0.003 0.0086 -179.9967 179.9965 -0.0088 0.0099 -179.996 179.9956 -0.0102 0.0051 -179.9896 179.998 0.0033 59.9953 -119.3123 -119.2321 61.4603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 9430 LenP2D= 29637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.27D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00786 0.01032 0.01116 0.01697 0.01826 0.01911 0.01914 0.01929 0.01958 0.01990 0.02019 0.02132 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02167 0.02182 0.02208 0.02214 0.02222 0.02225 0.02257 0.02268 0.02318 0.02785 0.03215 0.04138 0.04322 0.04813 0.11624 0.14409 0.15667 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16044 0.19213 0.21311 0.21940 0.22000 0.22000 0.22003 0.22020 0.22026 0.22386 0.23006 0.23479 0.24385 0.24835 0.25001 0.25088 0.25253 0.25592 0.31402 0.32731 0.33003 0.33435 0.34866 0.35240 0.35256 0.35260 0.35263 0.35268 0.35271 0.35272 0.35274 0.35311 0.35372 0.35528 0.40897 0.42383 0.42398 0.43005 0.43402 0.45034 0.45662 0.46431 0.46470 0.46483 0.46896 0.47458 0.47833 0.47932 0.50086 0.53060 0.54393 0.57256 0.69082 0.69203 0.71533 0.94443 RFO step: Lambda=-6.26807611D-07. 1 2 3 0.00138722 0.00000196 0.00000000 0.00000146 0.00000137 0.00000137 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 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 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 2.39168 2.39158 2.61448 2.49243 2.61422 2.49238 2.60780 1.96113 2.60794 1.96112 2.68832 2.69334 2.77101 2.68833 2.69335 2.77107 2.66635 2.07400 2.66636 2.07399 2.65928 2.06861 2.65928 2.06861 2.67239 2.07005 2.67238 2.07005 2.68035 2.07039 2.68035 2.07039 2.07055 2.07056 2.09653 2.09655 2.92061 2.03129 2.03113 2.12329 2.14990 2.00999 2.12348 2.15027 2.00943 2.08141 2.07923 2.12255 2.08138 2.07922 2.12258 2.10249 2.08780 2.09290 2.10251 2.08778 2.09290 2.09528 2.07084 2.11706 2.09529 2.07081 2.11708 2.09384 2.09333 2.09601 2.09385 2.09333 2.09601 2.10131 2.09071 2.09117 2.10132 2.09071 2.09116 2.09204 2.09552 2.09563 2.09202 2.09553 2.09564 2.11180 2.13299 2.03839 2.11184 2.13287 2.03848 2.23091 2.13468 1.91759 2.23049 2.13478 1.91791 3.14115 -0.00021 3.14156 -0.00100 -3.14121 0.00090 3.14083 0.00011 -0.00018 -3.14064 3.14120 0.00074 0.00128 -3.14084 -3.14079 0.00028 0.00009 -3.14152 -3.14149 0.00008 -0.00011 3.14157 3.14147 -0.00003 3.14042 -0.00025 -0.00116 3.14136 0.00028 -3.14147 -3.14111 0.00033 -0.00036 3.14151 3.14102 -0.00029 -3.14120 -0.00044 0.00060 3.14136 -0.00003 3.14153 3.14159 -0.00004 -0.00005 3.14148 -3.14149 0.00004 0.00007 -3.14159 3.14157 -0.00010 0.00021 -3.14149 3.14152 -0.00018 -0.00001 -3.14156 -3.14157 0.00007 -0.00010 3.14155 3.14155 0.00002 -0.00001 3.14153 -3.14153 0.00001 0.00002 3.14155 -3.14146 0.00007 -3.13996 0.00212 0.00057 -3.14053 -0.00027 -0.00019 0.00007 -0.00003 0.00014 0.00003 0.00008 -0.00009 0.00005 -0.00006 -0.00006 -0.00001 0.00008 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 -0.00003 -0.00007 -0.00002 -0.00007 -0.00004 -0.00007 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00007 -0.00008 0.00014 -0.00006 0.00002 0.00006 0.00004 -0.00009 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00005 -0.00001 -0.00014 0.00001 0.00013 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 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 -0.00004 -0.00005 0.00001 0.00000 -0.00036 -0.00027 0.00000 -0.00004 -0.00007 0.00003 0.00013 0.00004 0.00013 0.00006 -0.00010 -0.00013 0.00009 -0.00009 -0.00013 0.00001 -0.00009 -0.00007 -0.00009 -0.00006 -0.00009 -0.00004 -0.00009 -0.00004 -0.00006 -0.00011 -0.00006 -0.00011 -0.00011 -0.00008 -0.00011 -0.00008 -0.00010 -0.00010 -0.00020 -0.00021 0.00014 -0.00012 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0.00010 -0.00026 0.00016 0.00009 -0.00025 0.00016 0.00003 -0.00055 0.00052 0.00002 -0.00053 0.00050 -0.00003 0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00026 -0.00029 0.00003 0.00022 -0.00019 -0.00003 -0.00053 0.00021 0.00032 -0.00017 0.00013 0.00004 0.00083 0.00016 -0.00035 0.00141 0.00035 -0.00030 0.00060 0.00033 0.00018 -0.00123 0.00080 -0.00061 -0.00135 -0.00066 -0.00075 -0.00006 -0.00013 0.00000 -0.00029 -0.00015 0.00017 0.00002 0.00033 0.00018 0.00126 -0.00041 0.00110 -0.00057 -0.00021 -0.00007 -0.00026 -0.00012 0.00027 0.00007 0.00031 0.00011 0.00014 0.00039 0.00010 0.00035 0.00003 0.00010 -0.00010 -0.00004 0.00007 0.00010 -0.00007 -0.00004 -0.00011 -0.00004 0.00004 0.00011 -0.00018 -0.00009 0.00003 0.00011 0.00003 -0.00001 -0.00004 -0.00007 0.00003 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00006 -0.00002 0.00003 0.00006 -0.00006 -0.00003 -0.00232 -0.00297 -0.00100 -0.00165 2.39129 2.39127 2.61457 2.49242 2.61442 2.49243 2.60805 1.96096 2.60813 1.96099 2.68822 2.69333 2.77117 2.68823 2.69333 2.77116 2.66624 2.07395 2.66624 2.07395 2.65908 2.06856 2.65908 2.06856 2.67224 2.06993 2.67224 2.06994 2.68024 2.07032 2.68025 2.07032 2.07047 2.07047 2.09631 2.09630 2.92120 2.03108 2.03114 2.12352 2.15024 2.00942 2.12359 2.15030 2.00929 2.08128 2.07919 2.12272 2.08128 2.07918 2.12272 2.10259 2.08754 2.09305 2.10260 2.08753 2.09305 2.09531 2.07029 2.11758 2.09531 2.07028 2.11759 2.09381 2.09337 2.09600 2.09381 2.09337 2.09600 2.10135 2.09070 2.09114 2.10135 2.09070 2.09114 2.09202 2.09555 2.09561 2.09202 2.09556 2.09561 2.11206 2.13270 2.03843 2.11206 2.13268 2.03845 2.23039 2.13489 1.91791 2.23032 2.13491 1.91795 -3.14121 -0.00005 3.14121 0.00041 -3.14086 0.00061 3.14143 0.00045 0.00000 3.14131 -3.14119 0.00013 -0.00007 -3.14150 -3.14154 0.00022 -0.00005 -3.14152 3.14140 -0.00007 0.00006 -3.14159 -3.14139 0.00015 -3.14151 -0.00066 -0.00006 3.14079 0.00006 -3.14154 -3.14136 0.00022 -0.00009 3.14158 3.14133 -0.00018 -3.14106 -0.00005 0.00070 -3.14147 0.00001 -3.14155 3.14148 -0.00008 0.00002 3.14158 -3.14157 0.00000 -0.00003 3.14155 -3.14157 0.00001 0.00003 -3.14158 3.14154 -0.00007 0.00002 -3.14156 3.14158 0.00000 -0.00007 3.14155 3.14154 -0.00002 0.00000 3.14157 -3.14159 -0.00001 0.00005 -3.14158 -3.14152 0.00004 3.14090 -0.00084 -0.00043 3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000046 0.006294 0.001387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.483091e-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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 5 19 6 20 21 35 22 36 9 11 19 10 12 20 13 23 14 24 15 25 16 26 17 27 18 28 17 29 18 30 31 32 33 34 22 1.2656 1.2656 1.3835 1.3189 1.3834 1.3189 1.38 1.0378 1.3801 1.0378 1.4226 1.4253 1.4664 1.4226 1.4253 1.4664 1.411 1.0975 1.411 1.0975 1.4072 1.0947 1.4072 1.0947 1.4142 1.0954 1.4142 1.0954 1.4184 1.0956 1.4184 1.0956 1.0957 1.0957 1.1094 1.1094 1.5455 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 6 3 3 21 4 4 22 9 9 11 10 10 12 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 7 4 4 8 1 1 5 2 2 6 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 19 20 21 35 35 22 36 36 11 19 19 12 20 20 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 7 33 33 8 34 34 5 22 22 6 21 21 116.3843 116.3749 121.6556 123.1804 115.164 121.6666 123.2016 115.1318 119.256 119.1309 121.6131 119.2543 119.1307 121.615 120.4637 119.6222 119.9141 120.4649 119.621 119.9141 120.0508 118.6506 121.2986 120.0514 118.6486 121.2999 119.9685 119.9389 120.0926 119.9686 119.939 120.0925 120.3961 119.7888 119.8151 120.3966 119.7886 119.8148 119.8649 120.0642 120.0709 119.8642 120.0648 120.0711 120.9972 122.2114 116.7914 120.9996 122.2043 116.7961 127.822 122.3082 109.8698 127.7979 122.3139 109.8882 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 19 19 5 5 20 20 6 6 3 3 35 35 4 4 36 36 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 7 7 23 23 8 8 24 24 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 1 1 5 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 5 5 19 19 6 6 20 20 21 21 21 21 22 22 22 22 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 21 35 7 33 22 36 8 34 1 22 1 22 2 21 2 21 13 23 13 23 15 25 15 25 3 33 3 33 14 24 14 24 16 26 16 26 4 34 4 34 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 2 6 2 -180.0253 -0.0119 179.9983 -0.0573 -179.978 0.0517 179.956 0.0066 -0.0103 180.0547 -180.0226 0.0423 0.0736 -179.9568 -179.9538 0.0158 0.0051 -179.9961 180.0058 0.0046 -0.0065 -180.0011 -180.0072 -0.0018 -180.067 -0.0143 -0.0663 179.9864 0.0159 -179.9927 -179.9722 0.0192 -0.0205 179.9954 179.9673 -0.0168 -179.9775 -0.0254 0.0346 -180.0133 -0.0015 -180.0035 179.9997 -0.0024 -0.0028 179.9936 -179.9942 0.0023 0.0043 180.0 -180.0013 -0.0055 0.012 -179.9942 179.9957 -0.0104 -0.0008 -179.998 180.0013 0.0041 -0.0059 179.9977 179.9977 0.0013 -0.0006 179.9966 -179.9964 0.0008 0.0013 -180.0023 -179.9926 0.0038 180.0933 0.1217 0.0327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 0 280.1967999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.850198 0.000000 2.808049 4.535588 0.000000 4.482744 2.802768 5.509242 0.000000 2.323546 3.338112 1.353050 4.200196 0.000000 3.291107 2.344320 4.198444 1.351572 2.920791 0.000000 5.142120 6.868102 2.418687 7.627527 3.614342 6.373143 0.000000 6.818863 5.132505 7.622325 2.420865 6.371741 3.612457 9.508740 0.000000 6.443584 7.928132 3.653298 8.469155 4.684424 7.296862 1.385283 10.167433 0.000000 7.879662 6.436499 8.456383 3.654876 7.289840 4.680603 10.158788 1.385286 10.709972 0.000000 5.115230 7.272864 2.834473 8.297125 4.183383 6.976532 1.385173 10.300427 2.415920 10.998276 0.000000 7.224754 5.097817 8.300885 2.837740 6.982206 4.184658 10.309840 1.385203 11.016250 2.415913 11.074916 0.000000 7.525790 9.207021 4.816175 9.824666 5.961078 8.626221 2.399361 11.521062 1.395071 12.029140 2.789774 12.392689 0.000000 9.158701 7.514753 9.813693 4.818233 8.620821 5.958123 11.513976 2.399322 12.030725 1.394919 12.376147 2.789807 13.354266 0.000000 6.424951 8.648906 4.228598 9.676537 5.575705 8.356775 2.399104 11.638403 2.789700 12.286362 1.394809 12.444647 2.415963 13.666106 0.000000 8.601688 6.405484 9.680062 4.231985 8.362329 5.576947 11.647544 2.399215 12.304275 2.789676 12.444355 1.394949 13.682756 2.415988 13.808642 0.000000 7.517717 9.525807 5.045952 10.367046 6.332868 9.094232 2.770327 12.197105 2.415984 12.760184 2.415985 13.051084 1.394739 14.118943 1.394929 14.382469 0.000000 9.477921 7.501489 10.363601 5.048842 9.094572 6.332126 12.198468 2.770378 12.770395 2.415857 13.042912 2.416126 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242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13250 0.85916 0.98103 0.83581 1.29365 1.07591 1.01874 0.39209 0.26352 0.30090 1.13251 0.85916 0.98190 0.83452 1.29715 1.07179 1.01899 0.39115 0.25992 0.30221 1.15983 0.83012 0.90072 0.76355 0.86708 1.06395 0.96480 -0.02028 0.14623 0.23412 1.15983 0.83011 0.90164 0.76225 0.86801 1.06994 0.95817 -0.02035 0.14223 0.23547 1.15917 0.83103 0.84069 0.68662 0.93495 1.05834 1.12553 0.12779 0.23350 0.36734 1.15917 0.83102 0.84172 0.68734 0.93531 1.05568 1.12945 0.12849 0.22892 0.37124 1.17431 0.81393 0.76238 0.36496 0.89644 0.90482 0.83839 -0.12137 -0.14842 0.05238 1.17431 0.81393 0.76237 0.36487 0.89692 0.90775 0.83511 -0.12254 -0.15795 0.06284 1.17433 0.81403 0.75298 0.53151 0.92997 0.89109 0.82054 0.12460 0.13366 0.22187 1.17433 0.81403 0.75302 0.53151 0.93048 0.89443 0.81665 0.12483 0.13062 0.22363 1.17433 0.81400 0.75478 0.54749 0.92425 0.90695 0.80744 0.06488 0.18881 0.18396 1.17433 0.81400 0.75478 0.54761 0.92424 0.91103 0.80328 0.06416 0.18806 0.18569 1.17438 0.81413 0.75658 0.50520 0.91691 0.89763 0.81228 0.00667 0.16740 0.18098 1.17438 0.81413 0.75659 0.50525 0.91710 0.90133 0.80845 0.00491 0.16535 0.18453 1.17438 0.81410 0.75665 0.51247 0.92569 0.88735 0.81132 0.03690 0.10035 0.21014 1.17438 0.81410 0.75669 0.51251 0.92619 0.89103 0.80707 0.03826 0.09690 0.21225 1.17439 0.81413 0.75897 0.50565 0.93942 0.87841 0.80369 0.15969 0.04439 0.15639 1.17439 0.81413 0.75901 0.50572 0.93983 0.88172 0.79991 0.15922 0.03922 0.16183 1.17435 0.81404 0.76964 0.51608 0.93223 0.85778 0.82280 0.11401 0.16191 0.22822 1.17435 0.81404 0.76968 0.51673 0.93296 0.85999 0.81961 0.11463 0.16175 0.22841 1.17438 0.81406 0.79460 0.21971 0.92067 0.83408 0.80040 0.14916 0.08730 0.12357 1.17437 0.81410 0.79364 0.20008 0.91976 0.83905 0.79973 0.15014 0.08425 0.12312 0.52001 0.24658 0.51997 0.24666 0.51467 0.19811 0.51474 0.19825 0.52019 0.24396 0.52013 0.24395 0.51979 0.24100 0.51982 0.24078 0.51976 0.24161 0.51977 0.24142 0.51710 0.28621 0.51728 0.28594 0.50044 0.21182 0.49867 0.20806 -0.0500 -8.8772 -0.0652 8.8775 -93.7659 -140.8196 -128.6854 0.0825 -3.8555 -0.0120 27.3244 -19.7293 -7.5951 0.0825 -3.8555 -0.0120 -1.6426 -66.3882 -0.1015 -0.7194 -72.4986 0.0873 1.1424 -1.3464 -0.1478 33.5506 -14360.6721 -1851.1003 -380.5029 -3.7505 422.9273 5.3511 -0.3751 -1.0641 0.2003 -2972.6642 -3091.0408 -356.6864 4.0072 -123.3028 -1.1735 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 0 280.1967999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602442 0.000000 2.887659 4.077555 0.000000 4.077769 2.887396 6.078873 0.000000 2.376588 2.700737 1.383523 4.797414 0.000000 2.701084 2.376358 4.797615 1.383384 3.592699 0.000000 5.212383 6.189215 2.425246 8.460540 3.669074 7.209718 0.000000 6.189308 5.212251 8.460555 2.425279 7.209536 3.668892 10.861530 0.000000 6.561117 7.075753 3.699627 9.561045 4.785504 8.377350 1.422600 11.982802 0.000000 7.075709 6.560931 9.561009 3.699647 8.377115 4.785268 11.982741 1.422605 13.162386 0.000000 5.199830 6.956735 2.893887 8.890915 4.276156 7.557569 1.425252 11.220588 2.457016 12.228360 0.000000 6.957017 5.199950 8.891057 2.893994 7.557535 4.276115 11.220736 1.425258 12.228582 2.457003 11.742928 0.000000 7.652598 8.457688 4.882699 10.873852 6.077646 9.650092 2.459666 13.286908 1.410973 14.430448 2.834624 13.583849 0.000000 8.457682 7.652526 10.873856 4.882749 9.649908 6.077450 13.286895 2.459687 14.430509 1.410975 13.583665 2.834620 15.722935 0.000000 6.520829 8.353597 4.299630 10.286200 5.680582 8.944471 2.453644 12.600884 2.825284 13.581493 1.407228 13.144815 2.451387 14.946946 0.000000 8.353859 6.521021 10.286356 4.299737 8.944458 5.680536 12.601057 2.453657 13.581753 2.825268 13.144828 1.407229 14.947168 2.451376 14.547745 0.000000 7.638426 9.025035 5.125349 11.203374 6.454575 9.904733 2.838631 13.573398 2.446255 14.626939 2.451923 14.008827 1.414168 15.966005 1.418379 15.398640 0.000000 9.025175 7.638522 11.203472 5.125441 9.904653 6.454463 13.573500 2.838661 14.627125 2.446255 14.008757 2.451932 15.966142 1.414164 15.398545 1.418381 16.328504 0.000000 4.195913 4.728610 1.318935 7.086089 2.296857 5.886921 1.466354 9.503283 2.490979 10.672157 2.524388 9.800668 3.790514 11.946279 3.806181 11.171811 4.304714 12.176077 0.000000 4.728653 4.195600 7.086041 1.318909 5.886662 2.296600 9.503211 1.466385 10.672134 2.491007 9.800459 2.524443 11.946207 3.790556 11.171577 3.806236 12.175903 4.304775 8.182363 0.000000 1.265621 2.466056 2.412986 3.721383 1.379991 2.396740 4.836265 6.065618 6.060060 7.148041 5.170276 6.588730 7.289526 8.465382 6.564861 7.994743 7.508109 8.839288 3.578932 4.675633 0.000000 2.466035 1.265567 3.721196 2.413055 2.396416 1.380060 6.065474 4.836351 7.148005 6.060054 6.588385 5.170597 8.465283 7.289610 7.994390 6.565207 8.839041 7.508350 4.675586 3.578867 1.545519 0.000000 6.894450 6.832733 4.014208 9.491632 4.852696 8.404560 2.184441 11.914021 1.097514 13.158588 3.451568 12.031881 2.177135 14.373424 3.922796 13.347753 3.440548 14.463900 2.698767 10.673343 6.207284 7.098805 0.000000 6.832539 6.894129 9.491511 4.014182 8.404237 4.852388 11.913861 2.184429 13.158480 1.097510 12.031558 3.451550 14.373247 2.177134 13.347381 3.922777 14.463596 3.440544 10.673276 2.698764 7.098694 6.207129 13.245931 0.000000 4.362186 6.593930 2.567049 8.240638 3.900597 6.874745 2.173875 10.501519 3.441756 11.436727 1.094664 11.125309 3.929126 12.813565 2.186114 12.532432 3.451904 13.319750 2.733967 9.056595 4.545246 6.045971 4.345987 11.174034 0.000000 6.594324 4.362414 8.240831 2.567157 6.874776 3.900633 10.501728 2.173857 11.437012 3.441733 11.125379 1.094661 12.813821 3.929120 12.532499 2.186127 13.319898 3.451917 9.056855 2.733994 6.046418 4.545679 11.174413 4.345955 10.585214 0.000000 8.663297 9.207870 5.841678 11.734493 6.960944 10.552247 3.450974 14.157152 2.175671 15.337453 3.930045 14.382399 1.095421 16.605822 3.445303 15.725771 2.180198 16.790091 4.665338 12.847433 8.224992 9.321496 2.505003 15.323094 5.024536 13.569402 0.000000 9.207777 8.663181 11.734455 5.841714 10.552021 6.960714 14.157089 3.450992 15.337462 2.175675 14.382155 3.930043 16.605762 1.095423 15.725480 3.445296 16.789885 2.180195 12.847464 4.665372 9.321524 8.225017 15.323226 2.505005 13.569086 5.024531 17.512678 0.000000 6.831020 9.043074 4.967144 10.759064 6.343114 9.390132 3.446101 13.002463 3.920881 13.899736 2.170840 13.645180 3.442914 15.287360 1.095602 15.052352 2.181153 15.827385 4.691905 11.550514 7.064852 8.557558 5.018394 13.582836 2.520253 13.100692 4.349272 16.011902 0.000000 9.043422 6.831337 10.759281 4.967262 9.390192 6.343122 13.002714 3.446111 13.900085 3.920866 13.645271 2.170839 15.287680 3.442904 15.052441 1.095603 15.827576 2.181152 11.550816 4.691958 8.558001 7.065296 13.583298 5.018376 13.100698 2.520270 16.012298 4.349267 15.617717 0.000000 8.641501 10.119985 6.200360 12.273282 7.540081 10.963845 3.934319 14.632470 3.439355 15.665095 3.442908 15.089695 2.180115 17.013323 2.183980 16.481914 1.095689 17.398639 5.400388 13.225429 8.567623 9.919110 4.345718 15.473861 4.357965 14.409614 2.512319 17.822302 2.512135 16.918993 0.000000 10.120130 8.641642 12.273393 6.200457 10.963784 7.539979 14.632592 3.934350 15.665309 3.439361 15.089640 3.442917 17.013489 2.180119 16.481835 2.183984 17.398661 1.095691 13.225623 5.400450 9.919375 8.567892 15.474199 4.345721 14.409475 4.357982 17.822542 2.512324 16.918811 2.512135 18.471791 0.000000 4.789771 4.453477 2.128476 7.087363 2.542981 6.022764 2.201725 9.509159 2.670899 10.759904 3.495882 9.644354 4.079522 11.968654 4.654737 10.974480 4.892157 12.069128 1.109433 8.278233 3.922656 4.700265 2.405035 10.873236 3.829211 8.811772 4.760209 12.921800 5.622885 11.252907 5.967877 13.087229 0.000000 4.453236 4.789262 7.087145 2.128391 6.022331 2.542571 9.508902 2.201818 10.759690 2.671019 9.643956 3.495976 11.968379 4.079645 10.974044 4.654843 12.068747 4.892286 8.278061 1.109447 4.700040 3.922324 10.873117 2.405129 8.811326 3.829260 12.921562 4.760326 11.252401 5.622984 13.086823 5.968008 8.518573 0.000000 3.241319 2.181505 2.136048 4.763254 1.037788 3.761995 4.022353 7.182088 4.903102 8.447431 4.894565 7.332618 6.278325 9.641773 6.266301 8.679186 6.860975 9.747481 2.556829 5.976035 2.049219 2.402246 4.734189 8.607537 4.698902 6.536022 7.049950 10.602874 7.035903 9.012733 7.956658 10.773664 2.329585 6.295261 0.000000 2.181512 3.240898 4.763223 2.136124 3.761754 1.037781 7.182016 4.022396 8.447400 4.903086 7.332402 4.894703 9.641682 6.278331 8.678938 6.266423 9.747287 6.861049 5.976051 2.556838 2.402164 2.048919 8.607596 4.734095 6.535755 4.699078 10.602817 7.049918 9.012417 7.036057 10.773447 7.956733 6.295444 2.329400 4.189261 0.000000 1.6419657 0.0621750 0.0599066 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= 224 224 224 224 224 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 8931 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 218 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.743107131537 -985.097369861963 0.645737269575 -985.842296187641 -0.744926325679 -986.178836076789 -0.336539889148 -986.175165523958 0.003670552831 -986.187208467200 -0.012042943242 -986.195364936434 -0.008156469234 -986.195443188751 -0.000078252318 -986.195454723406 -0.000011534655 -986.195457989995 -0.000003266588 -986.195568406245 -0.000110416250 -986.195568379040 0.000000027205 -986.195568539901 -0.000000160861 -986.195568573443 -0.000000033541 -986.195568593939 -0.000000020496 -986.195568594288 -0.000000000349 -986.195568594317 -0.000000000029 -986.195568594315 0.000000000002 -986.195568594 18 9.831744107888e+02 -5.279353753853e+03 1.819846529314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96534590e-02 -3.49254680e+00 -2.56343636e-02 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 8 8 7 7 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 0.027972585 0.036457275 0.028957962 -0.031020916 0.035067906 -0.027251700 0.012728657 0.010726468 0.009534072 -0.017142432 0.004877506 -0.006726264 -0.009615195 -0.000164163 0.000889625 0.000136968 0.006500062 -0.006901015 -0.043141567 0.010363185 -0.005267847 0.043124921 0.010634327 0.005259670 0.007063845 -0.017463537 -0.008604078 -0.006753515 -0.017684243 0.008311039 0.018292037 0.017897446 0.016116998 -0.018513750 0.018043677 -0.015529913 0.003892359 -0.011103112 -0.005747852 -0.003909104 -0.011361249 0.005579627 0.002699231 0.008782765 0.006192774 -0.002658406 0.008863412 -0.005909650 0.013968577 -0.004385423 0.001156830 -0.013872386 -0.004303536 -0.001218719 0.024086797 -0.020031582 -0.005626971 -0.024929552 -0.020295427 0.005132196 -0.013164660 -0.014572034 -0.005536133 0.030299582 -0.023869927 0.008315930 -0.005490136 -0.003279393 -0.003648016 0.005496509 -0.003297401 0.003515872 -0.007415338 0.002899780 -0.000425112 0.007365187 0.003001587 0.000375497 0.002730821 -0.005284042 -0.002530050 -0.002663721 -0.005296266 0.002400940 0.003390886 0.004054435 0.003380654 -0.003490818 0.004142049 -0.003304768 0.006351232 -0.001487869 0.000806759 -0.006403549 -0.001509159 -0.000790384 -0.001430726 -0.002948274 -0.002667820 0.001398534 -0.002926135 0.002569772 -0.012084376 -0.005965555 -0.010165220 0.012701421 -0.005083553 0.009355294 0.043141567 0.013478200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.244903595031 -986.245139151365 -0.000235556335 -986.245137416893 0.000001734472 -986.245140288812 -0.000002871919 -986.245156422004 -0.000016133192 -986.245156207795 0.000000214209 -986.245156621030 -0.000000413235 -986.245156678083 -0.000000057053 -986.245156714259 -0.000000036176 -986.245156714917 -0.000000000658 -986.245156715040 -0.000000000123 -986.245156715056 -0.000000000016 -986.245156715 12 9.815450628389e+02 -5.201430005688e+03 1.782189313722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.763332 -18.763309 -14.079868 -14.079841 -14.055177 -14.055176 -10.023282 -10.023221 -9.958861 -9.958843 -9.931690 -9.931682 -9.921522 -9.921510 -9.919260 -9.919250 -9.918471 -9.918461 -9.916505 -9.916497 -9.913896 -9.913888 -0.995411 -0.970447 -0.942380 -0.934079 -0.809164 -0.807937 -0.781597 -0.780484 -0.704809 -0.699999 -0.686221 -0.685946 -0.638455 -0.611440 -0.576749 -0.563528 -0.558107 -0.554447 -0.548755 -0.538832 -0.506761 -0.491480 -0.469102 -0.466879 -0.460711 -0.429292 -0.424333 -0.420947 -0.401774 -0.400682 -0.396888 -0.395887 -0.386302 -0.386239 -0.383346 -0.383241 -0.366897 -0.359360 -0.344882 -0.327573 -0.320829 -0.320567 -0.314408 -0.311150 -0.310978 -0.273360 -0.266580 -0.261917 -0.249243 -0.242246 -0.237945 -0.237909 -0.210530 -0.210264 -0.209007 -0.114750 -0.092341 -0.064878 -0.047798 -0.047539 -0.010133 -0.006098 0.030723 0.050759 0.065978 0.071391 0.085917 0.095325 0.095338 0.098718 0.099900 0.110756 0.118777 0.124372 0.124668 0.135506 0.139045 0.142341 0.156300 0.159038 0.164590 0.173322 0.197027 0.201283 0.210667 0.210957 0.216353 0.221998 0.232138 0.237356 0.247230 0.248953 0.253138 0.260874 0.267857 0.268464 0.271237 0.279432 0.287334 0.288272 0.293768 0.296635 0.321124 0.324059 0.329301 0.329925 0.338366 0.340784 0.345603 0.354137 0.357029 0.357062 0.357670 0.358871 0.363232 0.372730 0.380224 0.384983 0.385377 0.390646 0.394944 0.399067 0.405122 0.406694 0.408523 0.410835 0.415871 0.427823 0.430393 0.432540 0.449183 0.451371 0.469402 0.473440 0.474119 0.475313 0.501253 0.505070 0.512918 0.532165 0.533891 0.558374 0.561389 0.565323 0.580149 0.582592 0.607896 0.609356 0.616363 0.618017 0.623764 0.629211 0.641172 0.656038 0.660552 0.670966 0.673729 0.687307 0.713502 0.726283 0.737369 0.769644 0.782142 0.786802 0.809361 0.817740 0.846735 0.883106 0.890785 0.896251 0.897721 0.916051 0.916866 0.927071 0.942796 0.958159 0.961589 0.978142 0.989055 1.001583 1.033214 1.037458 1.049791 1.064482 1.081060 1.095192 1.107329 1.126989 1.158719 1.165355 1.196719 1.206462 1.251335 1.251368 1.290220 1.300571 1.365191 1.377319 1.471034 1.471318 1.509355 1.565270 1.614409 1.699915 22.272539 22.273516 22.309124 22.498329 22.498483 22.519453 22.543463 22.543473 22.583454 22.583476 22.648213 22.648406 22.673335 22.673618 22.761784 22.761843 31.416779 31.416998 31.510968 31.542601 41.513271 41.537903 29.117579 29.117574 22.044318 22.044392 22.046573 22.046680 15.958731 15.954537 15.953798 15.953798 15.954820 15.954823 15.955006 15.955006 15.956249 15.956249 15.955997 15.955997 15.955801 15.955801 15.954697 15.954697 2.237945 2.322931 2.417927 2.358231 1.827913 1.938650 1.693048 1.658561 1.665916 1.663475 1.613158 1.616468 1.803662 1.718990 1.652059 1.441069 1.504308 1.516580 1.594574 1.694218 1.397367 1.392120 1.249344 1.121425 1.558192 1.323212 1.426059 1.456725 1.531519 1.472952 2.291190 1.412554 1.360690 1.389368 1.196790 1.204766 2.382569 1.202182 1.098278 1.272965 1.443382 1.448969 1.701022 1.371088 1.372254 2.123789 1.452625 1.444918 1.879076 2.052145 1.136928 1.138038 1.582920 2.488649 1.753653 1.859091 1.662559 1.977119 1.381017 1.398008 1.615790 1.653768 2.409338 1.424381 1.681698 2.132873 1.674850 1.641839 1.641244 1.243677 1.356139 1.348562 1.615122 1.156845 1.169511 1.275774 1.420911 2.407705 1.341364 1.417427 1.404216 1.776117 1.370860 1.417522 1.182138 1.121606 1.076048 1.242547 1.467939 2.288978 1.352625 1.570797 1.359930 1.701249 1.276497 1.327841 1.614061 2.032487 1.355316 1.586972 1.364213 1.465737 1.341134 1.322584 1.613194 1.949692 1.310768 2.151496 2.258624 1.949365 1.796754 1.839854 1.987301 1.458902 1.423249 1.334468 1.531284 1.491801 1.771735 1.967049 2.195301 2.150643 1.869160 1.852343 1.585925 1.925632 1.520654 2.265916 2.523103 2.108814 2.812386 2.296978 2.452887 1.561478 1.934743 1.520837 1.915819 1.952092 2.315673 2.480627 3.163641 2.506026 2.031632 2.276018 2.318318 2.094791 2.026255 2.026704 3.132619 3.219589 2.061161 1.834795 2.275775 2.433685 2.294990 2.208104 2.516942 2.252792 2.806022 2.691852 2.629195 2.611390 2.644476 2.677282 2.503991 2.617675 2.892181 2.767868 2.873312 2.902806 2.895612 2.774306 2.834862 2.790585 2.934012 2.857111 2.832150 2.785590 2.858712 2.896787 2.935985 2.903790 2.672754 2.700678 2.829211 2.673832 2.657357 2.665159 2.603433 2.579431 2.734276 2.783077 2.703630 2.727753 3.022727 2.854804 3.436445 3.545181 2.899304 2.903873 3.850340 3.991506 5.111066 5.176902 57.412096 57.412274 57.421174 57.410608 57.410855 57.382520 57.405800 57.405805 57.402088 57.402120 57.389619 57.389481 57.396482 57.396455 57.380197 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13254 0.85916 0.97717 0.85539 1.31247 1.02566 1.03071 0.45055 0.37810 0.21225 1.13254 0.85916 0.97716 0.85536 1.31249 1.02564 1.03077 0.45055 0.37809 0.21222 1.15990 0.83009 0.90245 0.78239 0.83049 0.86640 1.16472 -0.06564 0.26608 0.21927 1.15990 0.83009 0.90246 0.78235 0.83053 0.86640 1.16475 -0.06566 0.26605 0.21924 1.15919 0.83105 0.83663 0.72298 0.92315 1.15686 1.01239 0.08741 0.45127 0.18324 1.15919 0.83105 0.83662 0.72293 0.92319 1.15687 1.01239 0.08738 0.45128 0.18329 1.17437 0.81400 0.76020 0.40464 0.89902 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0.21204 1.17439 0.81408 0.76998 0.52254 0.90995 0.76938 0.91376 0.04200 0.23261 0.21202 1.17450 0.81419 0.79330 0.24328 0.88713 0.75350 0.86287 0.12481 0.16995 0.04944 1.17450 0.81419 0.79331 0.24334 0.88713 0.75349 0.86286 0.12477 0.16997 0.04948 0.51510 0.25866 0.51510 0.25866 0.51083 0.20815 0.51083 0.20816 0.51553 0.25333 0.51553 0.25334 0.51524 0.25255 0.51525 0.25256 0.51531 0.25197 0.51531 0.25197 0.51251 0.27385 0.51251 0.27387 0.47599 0.18642 0.47600 0.18645 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 O O N N 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 -0.233994 -0.233974 0.043841 0.043893 -0.364163 -0.364190 0.437818 0.437824 -0.375053 -0.375063 -0.358319 -0.358334 -0.223167 -0.223170 -0.218483 -0.218483 -0.229290 -0.229297 -0.360703 -0.360702 0.127042 0.126960 0.226245 0.226245 0.281021 0.281010 0.231134 0.231130 0.232201 0.232196 0.232715 0.232713 0.213638 0.213622 0.337589 0.337547 0.00000 7.58111525e-04 2.78814092e-03 -2.07645018e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0019 0.0071 -0.0005 0.0074 -75.2496 -134.3296 -119.5261 0.1821 -15.7208 -0.1254 34.4522 -24.6278 -9.8244 0.1821 -15.7208 -0.1254 -0.4508 141.0466 0.2467 -0.4369 26.2651 -0.0263 -0.2484 41.8642 0.1819 5.4184 -17131.9263 -239.3433 -890.7905 -6.3602 210.1477 -12.2735 3.9792 215.0148 2.7462 -4116.4871 -3253.8133 -211.5546 -6.9188 105.8030 -2.4008 0 -986.2451567 9.374E-9 6.465E-5 25.6143748,-18.3101898,-7.304185,0.1353542,-11.687996,-0.093242 C01 [X(C16H14N4O2)] 0.0007581 0.0027881 -0.0002076 @ 0.000060689 0.000061131 -0.000270886 -0.000016817 -0.000022519 0.000190235 0.000058120 0.000051423 0.000000692 -0.000085764 0.000020746 -0.000011354 0.000148747 0.000014148 -0.000058958 0.000087362 -0.000039316 0.000093116 0.000063899 0.000005399 -0.000028279 -0.000054851 -0.000028543 0.000038355 0.000023393 -0.000003154 0.000052493 -0.000020348 -0.000010016 -0.000052625 0.000125403 -0.000009837 0.000073452 -0.000116604 -0.000024777 -0.000066791 0.000010789 -0.000002285 0.000024917 -0.000009679 0.000004944 -0.000022324 -0.000036458 0.000012994 -0.000042027 0.000036454 0.000014371 0.000040360 -0.000007134 0.000005398 -0.000028762 0.000009450 0.000000478 0.000025705 -0.000067092 -0.000071373 -0.000047755 0.000001484 0.000078506 0.000062166 -0.000074500 -0.000121949 0.000229502 -0.000062576 0.000095354 -0.000228806 -0.000013894 -0.000001659 0.000031738 0.000013352 -0.000001776 -0.000028866 -0.000021762 0.000001503 -0.000057686 0.000020707 0.000000400 0.000052871 -0.000026389 0.000001101 0.000037402 0.000027666 0.000003182 -0.000037637 -0.000002923 -0.000000822 -0.000027645 0.000003387 -0.000002672 0.000027869 -0.000032725 -0.000001163 0.000000343 0.000033728 -0.000002590 -0.000000081 -0.000014139 0.000034438 0.000078582 -0.000000758 -0.000018612 -0.000085463 -0.000045540 -0.000017933 0.000099172 -0.000014675 -0.000024519 -0.000063024 280.1967999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000096146 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29358.inp" -scrdir="/scratch/" chk=000096146-Freq.chk nprocshared=4 mem=3GB #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 000096146 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 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| 0.000264 0.000071 0.014506 0.005312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.4504756983 248 584 248 77 77 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 36 36 36 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 0 280.1967999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.602442 0.000000 2.887659 4.077555 0.000000 4.077769 2.887396 6.078873 0.000000 2.376588 2.700736 1.383523 4.797414 0.000000 2.701084 2.376358 4.797616 1.383384 3.592699 0.000000 5.212383 6.189215 2.425246 8.460540 3.669074 7.209718 0.000000 6.189308 5.212251 8.460555 2.425279 7.209535 3.668891 10.861529 0.000000 6.561117 7.075753 3.699627 9.561045 4.785504 8.377350 1.422600 11.982802 0.000000 7.075709 6.560932 9.561010 3.699648 8.377116 4.785268 11.982742 1.422605 13.162387 0.000000 5.199830 6.956735 2.893888 8.890915 4.276156 7.557570 1.425252 11.220588 2.457016 12.228360 0.000000 6.957017 5.199950 8.891057 2.893994 7.557534 4.276115 11.220735 1.425258 12.228582 2.457003 11.742928 0.000000 7.652598 8.457688 4.882699 10.873852 6.077646 9.650093 2.459666 13.286908 1.410972 14.430449 2.834624 13.583849 0.000000 8.457683 7.652527 10.873856 4.882750 9.649908 6.077450 13.286896 2.459687 14.430509 1.410975 13.583665 2.834620 15.722936 0.000000 6.520829 8.353597 4.299630 10.286199 5.680583 8.944471 2.453644 12.600884 2.825283 13.581493 1.407228 13.144815 2.451387 14.946947 0.000000 8.353859 6.521022 10.286357 4.299737 8.944458 5.680536 12.601058 2.453658 13.581754 2.825268 13.144829 1.407230 14.947169 2.451376 14.547745 0.000000 7.638426 9.025035 5.125349 11.203374 6.454574 9.904734 2.838630 13.573398 2.446254 14.626939 2.451923 14.008826 1.414168 15.966005 1.418379 15.398640 0.000000 9.025176 7.638523 11.203473 5.125442 9.904654 6.454463 13.573501 2.838662 14.627126 2.446255 14.008758 2.451933 15.966143 1.414164 15.398546 1.418381 16.328504 0.000000 4.195912 4.728609 1.318934 7.086089 2.296856 5.886921 1.466355 9.503282 2.490980 10.672157 2.524389 9.800667 3.790514 11.946279 3.806182 11.171811 4.304715 12.176077 0.000000 4.728653 4.195600 7.086041 1.318909 5.886661 2.296599 9.503211 1.466385 10.672134 2.491008 9.800459 2.524443 11.946207 3.790557 11.171577 3.806236 12.175902 4.304776 8.182362 0.000000 1.265621 2.466056 2.412986 3.721383 1.379991 2.396741 4.836265 6.065617 6.060060 7.148041 5.170276 6.588730 7.289526 8.465383 6.564861 7.994743 7.508108 8.839288 3.578932 4.675632 0.000000 2.466035 1.265567 3.721195 2.413055 2.396415 1.380060 6.065474 4.836352 7.148005 6.060055 6.588385 5.170597 8.465283 7.289611 7.994389 6.565207 8.839040 7.508351 4.675585 3.578867 1.545518 0.000000 6.894450 6.832733 4.014208 9.491631 4.852697 8.404561 2.184441 11.914021 1.097514 13.158588 3.451569 12.031881 2.177135 14.373425 3.922796 13.347753 3.440548 14.463901 2.698768 10.673343 6.207284 7.098804 0.000000 6.832539 6.894129 9.491511 4.014183 8.404237 4.852388 11.913861 2.184429 13.158480 1.097510 12.031558 3.451550 14.373247 2.177135 13.347381 3.922776 14.463596 3.440544 10.673275 2.698764 7.098694 6.207129 13.245931 0.000000 4.362185 6.593930 2.567049 8.240638 3.900596 6.874745 2.173875 10.501519 3.441755 11.436728 1.094664 11.125309 3.929127 12.813565 2.186115 12.532433 3.451904 13.319750 2.733966 9.056595 4.545246 6.045970 4.345987 11.174033 0.000000 6.594324 4.362415 8.240832 2.567158 6.874776 3.900632 10.501728 2.173857 11.437013 3.441732 11.125379 1.094661 12.813821 3.929119 12.532499 2.186127 13.319898 3.451917 9.056854 2.733994 6.046418 4.545680 11.174413 4.345954 10.585214 0.000000 8.663297 9.207870 5.841677 11.734493 6.960944 10.552247 3.450974 14.157152 2.175671 15.337453 3.930044 14.382398 1.095421 16.605823 3.445302 15.725772 2.180197 16.790092 4.665338 12.847433 8.224992 9.321496 2.505004 15.323094 5.024536 13.569402 0.000000 9.207778 8.663182 11.734455 5.841715 10.552021 6.960714 14.157090 3.450993 15.337462 2.175675 14.382155 3.930043 16.605763 1.095423 15.725480 3.445295 16.789885 2.180194 12.847464 4.665372 9.321525 8.225017 15.323226 2.505006 13.569086 5.024531 17.512678 0.000000 6.831019 9.043073 4.967143 10.759063 6.343114 9.390132 3.446100 13.002463 3.920880 13.899736 2.170839 13.645179 3.442914 15.287360 1.095602 15.052352 2.181153 15.827385 4.691904 11.550513 7.064852 8.557557 5.018394 13.582836 2.520253 13.100692 4.349272 16.011902 0.000000 9.043422 6.831338 10.759280 4.967262 9.390192 6.343121 13.002714 3.446111 13.900085 3.920866 13.645271 2.170839 15.287680 3.442904 15.052440 1.095603 15.827575 2.181152 11.550815 4.691958 8.558001 7.065296 13.583298 5.018375 13.100697 2.520270 16.012298 4.349266 15.617716 0.000000 8.641501 10.119985 6.200360 12.273282 7.540082 10.963846 3.934319 14.632470 3.439355 15.665096 3.442908 15.089695 2.180116 17.013323 2.183980 16.481915 1.095690 17.398640 5.400389 13.225429 8.567623 9.919110 4.345719 15.473861 4.357966 14.409615 2.512319 17.822302 2.512135 16.918993 0.000000 10.120130 8.641642 12.273394 6.200457 10.963784 7.539978 14.632592 3.934350 15.665310 3.439360 15.089640 3.442917 17.013489 2.180118 16.481835 2.183983 17.398660 1.095690 13.225623 5.400450 9.919375 8.567892 15.474199 4.345721 14.409475 4.357981 17.822542 2.512324 16.918811 2.512135 18.471791 0.000000 4.789771 4.453477 2.128475 7.087363 2.542981 6.022765 2.201725 9.509159 2.670899 10.759905 3.495881 9.644354 4.079521 11.968655 4.654736 10.974481 4.892157 12.069129 1.109433 8.278233 3.922656 4.700265 2.405034 10.873236 3.829210 8.811772 4.760209 12.921800 5.622884 11.252907 5.967877 13.087230 0.000000 4.453236 4.789262 7.087145 2.128392 6.022331 2.542571 9.508902 2.201818 10.759690 2.671020 9.643956 3.495976 11.968380 4.079646 10.974044 4.654843 12.068746 4.892286 8.278061 1.109447 4.700040 3.922325 10.873117 2.405129 8.811326 3.829260 12.921563 4.760326 11.252401 5.622984 13.086823 5.968009 8.518574 0.000000 3.241318 2.181504 2.136048 4.763254 1.037788 3.761995 4.022353 7.182088 4.903102 8.447432 4.894565 7.332618 6.278325 9.641774 6.266301 8.679187 6.860975 9.747481 2.556828 5.976035 2.049219 2.402246 4.734189 8.607536 4.698902 6.536022 7.049950 10.602874 7.035902 9.012733 7.956658 10.773664 2.329585 6.295262 0.000000 2.181512 3.240898 4.763224 2.136123 3.761755 1.037781 7.182017 4.022396 8.447401 4.903086 7.332403 4.894703 9.641682 6.278331 8.678938 6.266424 9.747287 6.861050 5.976051 2.556837 2.402164 2.048919 8.607596 4.734095 6.535755 4.699078 10.602817 7.049918 9.012417 7.036056 10.773448 7.956733 6.295444 2.329400 4.189262 0.000000 C16H14N4O2 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 0 280.1967999999998 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,19,20,7,8,21,22,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,21.1,22.1/rA:36O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s7;s4s8;s1s5;s2s6s21;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6419659 0.0621750 0.0599066 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= 12880 NPrTT= 66934 LenC2= 8931 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.01D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 218 220 220 220 220 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.845399365756 -985.488448991472 0.356950374285 -986.124310154140 -0.635861162668 -986.234719204431 -0.110409050292 -986.239512612244 -0.004793407813 -986.244558858121 -0.005046245877 -986.245077722891 -0.000518864770 -986.245121275810 -0.000043552919 -986.245131767964 -0.000010492154 -986.245162482416 -0.000030714452 -986.245162481464 0.000000000952 -986.245162849421 -0.000000367957 -986.245163974755 -0.000001125334 -986.245164297630 -0.000000322875 -986.245164303421 -0.000000005790 -986.245164303530 -0.000000000110 -986.245164303600 -0.000000000070 -986.245164303600 0.000000000000 -986.245164304 18 9.815450552604e+02 -5.201429956388e+03 1.782189261126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.71D+03 3.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 4.21D+02 5.16D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.51D+00 1.18D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.09D-03 5.08D-03. 90 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 2.58D-07 4.85D-05. 25 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.89D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.23D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 556.315 22.108 205.711 0.016 0.012 78.282 909.174 102.560 487.077 0.014 -0.013 114.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2437S 2017-06-29T14:49:14.000+02:00 -18.76333 -18.76331 -14.07987 -14.07984 -14.05517 -14.05517 -10.02328 -10.02322 -9.95886 -9.95884 -9.93169 -9.93168 -9.92152 -9.92151 -9.91926 -9.91925 -9.91847 -9.91846 -9.91651 -9.91650 -9.91390 -9.91389 -0.99541 -0.97045 -0.94238 -0.93408 -0.80916 -0.80794 -0.78160 -0.78048 -0.70481 -0.70000 -0.68622 -0.68595 -0.63845 -0.61144 -0.57675 -0.56353 -0.55811 -0.55445 -0.54876 -0.53883 -0.50676 -0.49148 -0.46910 -0.46688 -0.46071 -0.42929 -0.42433 -0.42095 -0.40177 -0.40068 -0.39689 -0.39589 -0.38630 -0.38624 -0.38335 -0.38324 -0.36690 -0.35936 -0.34488 -0.32757 -0.32083 -0.32057 -0.31441 -0.31115 -0.31098 -0.27336 -0.26658 -0.26192 -0.24924 -0.24225 -0.23794 -0.23791 -0.21053 -0.21026 -0.20901 -0.11475 -0.09234 -0.06488 -0.04780 -0.04754 -0.01013 -0.00610 0.03072 0.05076 0.06598 0.07139 0.08592 0.09532 0.09534 0.09872 0.09990 0.11076 0.11878 0.12437 0.12467 0.13551 0.13904 0.14234 0.15630 0.15904 0.16459 0.17332 0.19703 0.20129 0.21067 0.21096 0.21635 0.22199 0.23214 0.23735 0.24723 0.24895 0.25314 0.26087 0.26785 0.26846 0.27123 0.27943 0.28733 0.28827 0.29377 0.29664 0.32112 0.32406 0.32930 0.32992 0.33836 0.34078 0.34560 0.35413 0.35703 0.35706 0.35767 0.35887 0.36323 0.37273 0.38022 0.38498 0.38537 0.39064 0.39494 0.39907 0.40512 0.40669 0.40852 0.41083 0.41587 0.42782 0.43039 0.43254 0.44918 0.45137 0.46940 0.47344 0.47412 0.47531 0.50125 0.50508 0.51292 0.53217 0.53389 0.55837 0.56139 0.56532 0.58015 0.58259 0.60790 0.60936 0.61636 0.61801 0.62377 0.62922 0.64117 0.65604 0.66056 0.67096 0.67373 0.68730 0.71350 0.72628 0.73737 0.76964 0.78214 0.78680 0.80937 0.81774 0.84674 0.88311 0.89078 0.89625 0.89772 0.91606 0.91686 0.92707 0.94280 0.95816 0.96159 0.97813 0.98904 1.00158 1.03322 1.03746 1.04980 1.06447 1.08106 1.09519 1.10733 1.12699 1.15872 1.16536 1.19672 1.20646 1.25133 1.25137 1.29022 1.30057 1.36519 1.37732 1.47103 1.47132 1.50935 1.56527 1.61442 1.69992 22.27254 22.27352 22.30912 22.49833 22.49848 22.51945 22.54346 22.54347 22.58345 22.58348 22.64821 22.64840 22.67333 22.67362 22.76178 22.76184 31.41678 31.41700 31.51097 31.54260 41.51327 41.53790 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 O O N N 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 -0.233979 -0.233959 0.043846 0.043898 -0.364148 -0.364175 0.437813 0.437819 -0.375025 -0.375035 -0.358357 -0.358372 -0.223161 -0.223162 -0.218488 -0.218488 -0.229286 -0.229293 -0.360699 -0.360698 0.127000 0.126918 0.226245 0.226245 0.281030 0.281019 0.231135 0.231130 0.232206 0.232200 0.232712 0.232710 0.213641 0.213625 0.337589 0.337546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.233979 -0.233959 0.043846 0.043898 -0.026559 -0.026628 0.437813 0.437819 -0.148780 -0.148790 -0.077327 -0.077353 0.007974 0.007968 0.013718 0.013712 0.003425 0.003416 -0.147058 -0.147072 0.127000 0.126918 0.00000 -7.68478217e-04 -2.13971368e-04 2.78592675e-03 5.56315067e+02 2.21076073e+01 2.05710678e+02 1.59284694e-02 1.19007926e-02 7.82821850e+01 0.0002 0.0013 0.0015 3.0569 5.6876 16.5164 18.3157 29.0858 35.9027 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3139 29.0858 35.9026 53.1662 58.8694 66.7243 84.8101 136.9676 147.2682 152.7932 157.1489 225.1380 238.2888 247.1897 268.3506 308.7470 336.0489 342.8574 381.9861 404.7794 404.7931 452.3357 487.9670 494.0311 514.5715 516.0750 526.6137 614.6690 614.9856 627.6189 651.2964 698.3885 698.5043 760.7423 768.5868 771.5027 779.9040 782.0067 790.0262 836.8879 856.8797 856.8912 868.4455 926.0367 926.0473 959.2920 959.6647 967.8044 987.6637 987.6727 987.7532 988.0337 1007.8330 1007.8574 1020.4696 1023.8623 1025.3589 1073.1539 1086.3537 1095.6853 1174.3445 1174.5624 1176.6168 1184.5288 1185.2653 1191.8448 1241.6476 1242.8942 1316.6606 1318.3984 1341.3869 1349.9656 1390.2262 1391.2367 1438.5274 1438.9471 1480.7324 1482.2502 1507.1168 1512.2336 1564.9811 1567.7289 1594.0748 1595.4203 1612.6250 1613.1872 1629.2209 1639.7322 2976.1694 2976.2911 3118.1685 3118.1936 3132.0532 3132.0646 3145.0667 3145.0757 3159.1560 3159.1762 3170.0374 3170.0976 3317.9460 3317.9833 7.4017 6.2967 3.6212 5.7625 6.8297 5.9844 6.0975 6.2816 7.2496 5.8937 7.1959 6.4824 2.9913 2.8207 8.6016 5.2135 5.2991 6.5626 7.6641 2.8273 2.8276 6.9504 5.1654 6.9184 3.0945 9.1327 4.0968 6.4876 6.4864 6.2234 6.2990 1.7712 1.7721 2.3663 1.3439 1.9844 1.3897 1.6284 8.1698 5.1485 1.2522 1.2522 4.8712 1.3693 1.3688 1.5838 1.5817 6.3240 1.3761 1.3765 6.2694 6.3077 1.3381 1.3382 4.4859 2.1573 2.6405 2.7094 1.5996 2.3908 1.1309 1.0591 2.2628 1.1875 1.1225 2.2646 1.9202 1.9182 1.5589 1.5099 1.4533 1.6400 6.7603 6.2210 2.3402 2.3380 2.1660 2.2162 2.1546 2.2946 5.8017 5.7121 5.5799 5.4970 6.0885 5.9820 6.8071 10.6697 1.0875 1.0875 1.0878 1.0878 1.0870 1.0870 1.0921 1.0921 1.0962 1.0961 1.1007 1.1007 1.0752 1.0749 0.0015 0.0031 0.0028 0.0096 0.0139 0.0157 0.0258 0.0694 0.0926 0.0811 0.1047 0.1936 0.1001 0.1015 0.3650 0.2928 0.3526 0.4545 0.6589 0.2729 0.2730 0.8379 0.7247 0.9949 0.4828 1.4331 0.6694 1.4442 1.4454 1.4443 1.5743 0.5090 0.5094 0.8069 0.4677 0.6959 0.4980 0.5867 3.0043 2.1246 0.5417 0.5417 2.1646 0.6918 0.6916 0.8587 0.8583 3.4899 0.7909 0.7911 3.6039 3.6280 0.8008 0.8009 2.7523 1.3324 1.6356 1.8384 1.1123 1.6911 0.9189 0.8609 1.8457 0.9817 0.9291 1.8954 1.7442 1.7459 1.5923 1.5463 1.5406 1.7609 7.6981 7.0944 2.8533 2.8522 2.7981 2.8688 2.8834 3.0916 8.3719 8.2715 8.3540 8.2438 9.3288 9.1720 10.6456 16.9024 5.6752 5.6756 6.2314 6.2315 6.2825 6.2826 6.3644 6.3644 6.4456 6.4456 6.5168 6.5172 6.9742 6.9722 1.0452 0.5481 0.5774 0.0000 0.0000 0.0000 2.9856 25.5837 0.0001 0.0003 3.6160 0.0001 48.9438 0.0000 17.0033 6.5654 0.0008 86.6890 0.0000 0.1468 0.0025 10.9083 1.9057 0.0000 0.0000 0.0026 22.9121 0.0059 0.0000 8.3225 0.0001 0.0094 100.0559 0.0081 268.5815 0.0004 15.1166 0.0056 88.2912 0.0001 1.0401 0.1706 45.4272 0.0775 6.0245 0.0220 81.1592 0.0000 0.1574 0.0162 0.3193 0.0000 0.1275 2.8661 97.0694 0.0012 6.7243 0.0002 12.5202 0.0000 5.8834 0.0001 108.6692 0.0001 26.5463 0.0011 0.0000 77.3016 27.3085 0.0000 104.7337 0.0006 16.6544 0.0001 28.9106 0.0000 210.0861 0.0011 0.0620 809.5390 72.5353 0.0076 36.3733 0.0052 0.0011 11.1948 688.6335 0.0227 49.3992 41.2656 6.8310 9.0884 0.2533 0.0009 4.2614 40.3548 47.5357 0.4322 55.6514 0.1140 37.8416 16.9201 8 8 7 7 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 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 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