Gaussian 09 GINC-KIMIK2160 CBGUSER 000121029 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29488.inp" -scrdir="/scratch/" chk=000121029.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121029 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 14 14 15 15 16 13 28 13 4 5 7 8 6 17 18 10 11 9 13 9 12 19 14 20 15 21 22 23 24 16 25 16 26 27 1.3714 0.9811 1.2504 1.3333 1.4667 1.3509 1.3357 1.4916 1.0928 1.0983 1.3948 1.3947 1.3735 1.4285 1.4078 1.4726 1.081 1.3949 1.0869 1.3949 1.0848 1.0949 1.0949 1.095 1.3949 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 4 4 5 3 3 3 3 6 6 17 5 5 10 3 3 9 4 4 9 7 7 8 6 6 14 6 6 15 8 8 8 22 22 23 1 1 2 10 10 16 11 11 16 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 5 7 7 8 6 17 18 17 18 18 10 11 11 9 13 13 9 12 12 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 2 7 7 16 25 25 16 26 26 15 27 27 111.6111 118.4339 115.4058 126.1603 102.293 111.8854 109.5082 106.8273 112.3813 110.6748 105.2106 120.0046 120.0029 119.9925 105.1106 126.1959 128.6935 112.7098 119.7731 127.5171 104.4808 127.3134 128.2058 120.0116 120.7595 119.2289 120.0077 121.2952 118.6923 111.3565 110.7 110.6925 107.8239 107.8134 108.3288 120.1394 113.4664 126.3941 119.99 120.0112 119.9988 119.9928 120.015 119.992 120.0054 120.0001 119.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 5 7 4 4 4 7 7 7 4 4 5 5 3 3 3 3 17 17 18 18 5 5 11 11 5 5 10 10 3 3 13 13 3 3 9 9 4 4 12 12 4 4 4 9 9 9 6 6 20 20 6 6 21 21 10 10 25 25 11 11 26 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 13 13 4 4 5 5 5 5 5 5 7 7 7 7 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 7 8 8 6 17 18 6 17 18 9 13 9 13 9 12 10 11 10 11 10 11 14 20 14 20 15 21 15 21 8 19 8 19 1 2 1 2 7 19 7 19 22 23 24 22 23 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -0.0671 179.9856 179.9977 0.0127 -89.9877 144.727 31.2772 89.9954 -35.2899 -148.7397 -0.0286 179.9803 179.9879 -0.0033 0.0085 -179.9899 90.0014 -89.9773 -146.3146 33.7067 -29.0134 151.008 -179.9752 -0.0355 0.0035 179.9432 179.9804 -0.8264 0.0018 179.195 0.0302 -179.8958 -179.9789 0.0951 -150.0592 29.9974 29.9517 -149.9917 -0.0252 179.8998 179.973 -0.102 179.858 -60.2017 59.936 -0.1401 119.8002 -120.0621 -0.0091 179.9974 -179.9498 0.0568 -0.0014 179.8134 -179.2155 0.5993 0.0095 -179.952 -179.997 0.0414 -0.0043 179.9573 -179.8191 0.1425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6699 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.53D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00405 0.00862 0.01123 0.01452 0.01639 0.01677 0.01910 0.02133 0.02154 0.02156 0.02157 0.02157 0.02158 0.02159 0.02185 0.02204 0.02220 0.03738 0.04317 0.05682 0.06262 0.06749 0.07442 0.07473 0.10198 0.13262 0.15853 0.15987 0.15996 0.16000 0.16001 0.16008 0.16023 0.16043 0.16069 0.16224 0.21961 0.22000 0.22366 0.23096 0.23548 0.24299 0.24961 0.25013 0.25085 0.25908 0.26605 0.32803 0.33828 0.33972 0.34250 0.34259 0.34302 0.34571 0.35181 0.35270 0.35275 0.35313 0.35538 0.35812 0.35931 0.38003 0.41904 0.42210 0.42437 0.43100 0.46405 0.46469 0.46502 0.47587 0.48232 0.49881 0.51537 0.53175 0.56522 0.58338 0.82955 RFO step: Lambda=-9.29935006D-08. 1 2 3 0.00258604 0.00000249 0.00000000 0.00000148 0.00000022 0.00000022 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 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 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 2.65353 1.88039 2.38232 2.60791 2.80225 2.63559 2.61106 2.88516 2.07927 2.08380 2.68040 2.67724 2.67150 2.76199 2.68378 2.84121 2.05371 2.66823 2.07206 2.67240 2.07088 2.08306 2.08759 2.08757 2.67478 2.07100 2.67130 2.07088 2.07110 1.89080 2.06795 1.94796 2.26469 1.84141 1.97085 1.88025 1.83491 1.92906 1.93202 1.91363 2.09752 2.10180 2.08382 1.85643 2.16380 2.26257 1.92881 2.09937 2.25499 1.85015 2.19452 2.23848 2.09974 2.08246 2.10096 2.09915 2.08208 2.10186 1.93057 1.94031 1.94016 1.88877 1.88839 1.87347 2.11984 1.93966 2.22367 2.09656 2.09278 2.09385 2.09679 2.09130 2.09509 2.09030 2.09594 2.09695 -0.00072 -3.13625 3.07880 0.00707 -1.54284 2.60517 0.56530 1.51423 -0.62094 -2.66081 -0.00751 -3.12156 -3.06921 0.09993 -0.00386 3.13145 1.25373 -1.89779 -2.92186 0.20981 -0.79815 2.33352 3.12890 -0.02129 -0.00287 3.13014 -3.12607 0.03124 0.00567 -3.12021 0.00475 -3.12792 3.11668 -0.01598 -3.12572 0.02238 0.05019 -3.08489 -0.00058 3.13178 -3.13517 -0.00281 -3.13830 -1.03941 1.04657 -0.00430 2.09458 -2.10262 -0.00211 -3.14057 -3.13502 0.00970 -0.00351 3.14014 3.12219 -0.01735 0.00430 -3.13805 -3.14043 0.00041 -0.00150 3.14085 3.13803 -0.00280 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00010 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00004 -0.00013 0.00028 0.00007 -0.00005 -0.00001 0.00004 -0.00002 -0.00005 -0.00005 0.00003 -0.00007 -0.00007 -0.00006 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00031 -0.00005 0.00034 -0.00006 -0.00009 0.00014 -0.00023 0.00013 -0.00004 0.00007 -0.00007 0.00008 -0.00001 0.00004 -0.00022 0.00015 0.00003 -0.00010 0.00007 0.00004 -0.00006 0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00005 -0.00004 0.00006 -0.00006 -0.00003 0.00000 -0.00001 0.00003 -0.00004 -0.00003 0.00006 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00028 0.00008 -0.00041 -0.00004 -0.00095 -0.00116 -0.00120 -0.00143 -0.00164 -0.00167 0.00003 0.00108 0.00049 0.00154 0.00002 -0.00002 0.00101 0.00105 0.00123 0.00127 0.00139 0.00142 0.00012 0.00009 0.00009 0.00005 -0.00019 -0.00040 -0.00015 -0.00037 -0.00002 -0.00023 -0.00115 -0.00136 0.00021 0.00059 0.00152 0.00190 0.00000 0.00021 0.00005 0.00027 0.00018 0.00018 0.00017 0.00012 0.00013 0.00011 0.00005 0.00004 0.00008 0.00007 0.00008 0.00003 0.00030 0.00025 -0.00012 -0.00004 -0.00011 -0.00003 0.00005 -0.00002 0.00010 0.00002 -0.00003 -0.00006 0.00001 -0.00007 -0.00007 -0.00016 -0.00007 -0.00004 0.00003 0.00005 0.00002 -0.00006 0.00006 -0.00005 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00014 0.00013 -0.00003 -0.00016 0.00004 0.00001 0.00005 0.00010 -0.00001 0.00014 -0.00029 -0.00005 0.00003 0.00002 0.00010 -0.00006 -0.00005 0.00001 0.00003 -0.00004 -0.00013 0.00009 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00005 0.00003 0.00001 0.00003 -0.00005 -0.00005 0.00002 0.00015 -0.00006 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00045 -0.00033 -0.00074 0.00012 -0.00150 -0.00152 -0.00126 -0.00254 -0.00256 -0.00230 0.00006 0.00034 0.00104 0.00132 -0.00026 -0.00017 -0.00141 -0.00138 -0.00134 -0.00132 -0.00163 -0.00160 0.00000 0.00004 -0.00002 0.00002 0.00014 0.00048 0.00016 0.00051 -0.00021 0.00010 -0.00052 -0.00021 -0.00002 0.00012 0.00034 0.00047 0.00030 -0.00002 0.00020 -0.00012 0.00035 0.00032 0.00037 0.00046 0.00043 0.00048 -0.00018 -0.00004 -0.00023 -0.00009 -0.00009 0.00000 -0.00044 -0.00035 0.00025 0.00007 0.00011 -0.00007 -0.00011 0.00007 -0.00020 -0.00003 0.00018 -0.00010 -0.00012 0.00022 0.00000 -0.00021 -0.00008 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00012 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00013 -0.00018 -0.00008 0.00018 -0.00002 -0.00008 0.00019 -0.00013 0.00012 0.00010 -0.00022 -0.00012 0.00011 0.00001 0.00015 -0.00028 0.00009 0.00005 -0.00007 0.00003 -0.00009 0.00003 0.00006 0.00002 0.00006 -0.00007 -0.00002 0.00010 -0.00008 0.00010 -0.00004 -0.00001 -0.00005 -0.00006 0.00005 0.00011 -0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00073 -0.00025 -0.00115 0.00009 -0.00245 -0.00268 -0.00245 -0.00396 -0.00420 -0.00397 0.00009 0.00143 0.00153 0.00286 -0.00024 -0.00020 -0.00039 -0.00033 -0.00012 -0.00005 -0.00024 -0.00018 0.00012 0.00014 0.00006 0.00007 -0.00005 0.00008 0.00001 0.00014 -0.00023 -0.00013 -0.00167 -0.00157 0.00019 0.00071 0.00185 0.00237 0.00030 0.00019 0.00025 0.00015 0.00053 0.00051 0.00054 0.00058 0.00056 0.00059 -0.00013 0.00000 -0.00015 -0.00002 -0.00001 0.00003 -0.00014 -0.00009 0.00013 0.00003 0.00000 -0.00010 -0.00006 0.00004 -0.00010 0.00000 2.65371 1.88029 2.38220 2.60812 2.80225 2.63538 2.61099 2.88516 2.07928 2.08380 2.68037 2.67721 2.67149 2.76187 2.68379 2.84119 2.05372 2.66826 2.07205 2.67241 2.07085 2.08306 2.08758 2.08755 2.67476 2.07098 2.67131 2.07087 2.07109 1.89068 2.06776 1.94787 2.26486 1.84139 1.97077 1.88044 1.83477 1.92918 1.93212 1.91341 2.09740 2.10192 2.08383 1.85657 2.16352 2.26266 1.92885 2.09930 2.25501 1.85006 2.19455 2.23853 2.09975 2.08252 2.10088 2.09913 2.08217 2.10177 1.93067 1.94027 1.94015 1.88872 1.88834 1.87352 2.11995 1.93957 2.22364 2.09654 2.09278 2.09386 2.09680 2.09133 2.09505 2.09030 2.09596 2.09692 -0.00145 -3.13650 3.07765 0.00716 -1.54529 2.60248 0.56284 1.51027 -0.62514 -2.66478 -0.00741 -3.12013 -3.06767 0.10279 -0.00410 3.13125 1.25334 -1.89812 -2.92197 0.20975 -0.79839 2.33334 3.12902 -0.02115 -0.00281 3.13021 -3.12612 0.03132 0.00568 -3.12007 0.00451 -3.12805 3.11501 -0.01755 -3.12552 0.02309 0.05205 -3.08252 -0.00028 3.13198 -3.13492 -0.00266 -3.13777 -1.03891 1.04711 -0.00372 2.09514 -2.10203 -0.00224 -3.14057 -3.13517 0.00969 -0.00352 3.14017 3.12205 -0.01744 0.00443 -3.13802 -3.14043 0.00031 -0.00156 3.14090 3.13793 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.009302 0.002586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.104246e-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 1 1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 14 14 15 15 16 13 28 13 4 5 7 8 6 17 18 10 11 9 13 9 12 19 14 20 15 21 22 23 24 16 25 16 26 27 1.4042 0.9951 1.2607 1.38 1.4829 1.3947 1.3817 1.5268 1.1003 1.1027 1.4184 1.4167 1.4137 1.4616 1.4202 1.5035 1.0868 1.412 1.0965 1.4142 1.0959 1.1023 1.1047 1.1047 1.4154 1.0959 1.4136 1.0959 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 5 3 3 3 3 6 6 17 5 5 10 3 3 9 4 4 9 7 7 8 6 6 14 6 6 15 8 8 8 22 22 23 1 1 2 10 10 16 11 11 16 14 14 15 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 28 5 7 7 8 6 17 18 17 18 18 10 11 11 9 13 13 9 12 12 8 19 19 14 20 20 15 21 21 22 23 24 23 24 24 2 7 7 16 25 25 16 26 26 15 27 27 108.335 118.4847 111.6097 129.7569 105.505 112.9213 107.7305 105.1324 110.5269 110.6966 109.643 120.1792 120.4244 119.3941 106.3654 123.9765 129.6356 110.5125 120.2851 129.2013 106.0057 125.7368 128.2552 120.3061 119.3161 120.376 120.2722 119.2941 120.4275 110.6135 111.1716 111.1629 108.2183 108.197 107.3417 121.4578 111.1344 127.4067 120.124 119.9073 119.9685 120.1374 119.8228 120.0397 119.7654 120.0885 120.1462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 5 7 4 4 4 7 7 7 4 4 5 5 3 3 3 3 17 17 18 18 5 5 11 11 5 5 10 10 3 3 13 13 3 3 9 9 4 4 12 12 4 4 4 9 9 9 6 6 20 20 6 6 21 21 10 10 25 25 11 11 26 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 13 13 4 4 5 5 5 5 5 5 7 7 7 7 8 8 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 7 8 8 6 17 18 6 17 18 9 13 9 13 9 12 10 11 10 11 10 11 14 20 14 20 15 21 15 21 8 19 8 19 1 2 1 2 7 19 7 19 22 23 24 22 23 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -0.0412 -179.694 176.4022 0.4049 -88.3982 149.2652 32.3891 86.7592 -35.5773 -152.4534 -0.43 -178.852 -175.8525 5.7255 -0.221 179.419 71.8335 -108.7355 -167.41 12.021 -45.7304 133.7006 179.2726 -1.2196 -0.1642 179.3436 -179.1107 1.7898 0.3248 -178.7747 0.2719 -179.2164 178.5726 -0.9156 -179.0904 1.2825 2.8758 -176.7513 -0.0332 179.4378 -179.632 -0.161 -179.8113 -59.5541 59.964 -0.2465 120.0108 -120.4711 -0.1208 -179.9415 -179.6234 0.5559 -0.2009 179.9168 178.8883 -0.994 0.2463 -179.7972 -179.9331 0.0234 -0.0859 179.9576 179.7962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272971 0.000000 3.582508 3.018503 0.000000 4.559091 4.307610 1.333298 0.000000 4.314544 3.038778 1.466653 2.406437 0.000000 4.701913 3.703090 2.450851 3.217416 1.491556 0.000000 2.341314 2.392465 1.350935 2.268972 2.512822 3.325056 0.000000 4.207081 4.552181 2.078483 1.335691 3.478059 4.252585 2.198904 0.000000 2.902103 3.634033 2.163055 2.284234 3.595554 4.369890 1.373466 1.407763 0.000000 5.891221 5.078083 3.285697 3.555033 2.500226 1.394849 4.346783 4.683516 5.139039 0.000000 4.329612 3.434959 3.285378 4.277881 2.500104 1.394732 3.690782 5.079565 4.849665 2.415756 0.000000 5.451293 5.998783 3.491105 2.430269 4.802857 5.498178 3.640267 1.472636 2.583701 5.670548 6.400854 0.000000 1.371423 1.250412 2.478916 3.634580 3.060099 3.691067 1.428521 3.605164 2.525909 4.952357 3.560390 5.011897 0.000000 6.628991 5.995684 4.513595 4.782624 3.782083 2.416107 5.412904 5.788238 6.176332 1.394868 2.789735 6.694841 5.872054 0.000000 5.289754 4.686038 4.513421 5.341990 3.782021 2.416023 4.901733 6.113252 5.937789 2.789631 1.394943 7.323869 4.757182 2.416043 0.000000 6.370259 5.833781 5.015929 5.551801 4.281312 2.789756 5.644920 6.420420 6.524608 2.415851 2.415965 7.454060 5.790731 1.394857 1.394874 0.000000 4.120260 2.351080 2.101353 3.238956 1.092783 2.158746 2.706770 4.136273 3.962962 3.361293 2.689936 5.529450 2.787739 4.529126 4.055866 4.804974 0.000000 5.306793 3.948056 2.071199 2.495315 1.098268 2.141883 3.304571 3.743754 4.178764 2.642754 3.365332 4.880373 4.017649 4.014863 4.523388 4.780877 1.740730 0.000000 2.841407 4.106940 3.217337 3.324339 4.615195 5.338142 2.203363 2.243350 1.080960 6.136776 5.659430 2.990183 2.932890 7.096326 6.687871 7.341070 4.877847 5.237989 0.000000 6.454889 5.623508 3.370808 3.275541 2.720220 2.162782 4.605843 4.496829 5.223440 1.086883 3.405796 5.298920 5.440525 2.146521 3.876444 3.395594 3.687889 2.452960 6.264455 0.000000 3.644677 2.590654 3.384425 4.578327 2.728615 2.166570 3.452051 5.223871 4.720766 3.407340 1.084828 6.634960 2.922065 3.874306 2.139108 3.390015 2.526351 3.716629 5.420311 4.315711 0.000000 5.450409 6.339906 4.201404 3.342574 5.608261 6.302039 4.016870 2.131162 2.730414 6.576848 7.061951 1.094906 5.256069 7.546465 7.972937 8.191810 6.238950 5.801456 2.715107 6.296729 7.190038 0.000000 6.187166 6.459744 3.905383 2.752815 5.090046 5.953666 4.221694 2.123027 3.288521 6.078445 6.988018 1.094870 5.599471 7.199623 7.982619 8.076014 5.776781 4.949723 3.733291 5.551691 7.228622 1.769586 0.000000 6.005498 6.596608 3.904418 2.751024 5.088401 5.523733 4.221952 2.123026 3.289902 5.450473 6.450065 1.094990 5.599928 6.324164 7.203706 7.147609 5.955560 5.139462 3.736393 5.032549 6.838341 1.769564 1.775319 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85944 0.95100 0.87592 1.25472 1.05313 1.16409 0.48693 0.24495 0.37887 1.13250 0.85918 0.97038 0.87166 1.03972 1.22704 1.11915 0.35208 0.37979 0.32059 1.15920 0.83087 0.84084 0.68411 1.04760 0.94966 1.08772 0.19955 0.04377 0.29526 1.15993 0.83002 0.90445 0.81618 0.96780 0.94770 0.96092 0.12065 0.11382 0.21836 1.17418 0.81411 0.72894 0.73191 0.80748 1.00524 0.88219 0.05639 0.27643 0.14009 1.17433 0.81395 0.75921 0.33180 0.86902 0.92808 0.82116 -0.04514 -0.21619 0.07145 1.17412 0.81414 0.76262 0.22228 0.89906 0.89320 0.89112 -0.00268 -0.08489 0.09487 1.17431 0.81410 0.77441 0.28538 0.84963 0.93327 0.83117 0.02411 -0.02426 0.14369 1.17426 0.81407 0.74714 0.55370 0.90834 0.90363 0.85675 0.23344 0.09217 0.23356 1.17436 0.81402 0.75471 0.53543 0.87955 0.93332 0.82001 0.11252 0.16937 0.20545 1.17435 0.81399 0.75420 0.53922 0.88286 0.93902 0.81545 0.11160 0.18160 0.16898 1.17412 0.81433 0.72615 0.69164 0.92350 0.90827 0.93466 0.20795 0.18008 0.21838 1.17452 0.81389 0.80532 0.19636 0.76640 0.92319 0.79831 0.17352 0.16078 0.07930 1.17438 0.81412 0.75653 0.50483 0.87990 0.93467 0.81136 0.09646 0.10642 0.15301 1.17438 0.81410 0.75610 0.50699 0.87761 0.93322 0.81528 0.07258 0.09283 0.19343 1.17439 0.81414 0.75646 0.51839 0.89032 0.91556 0.81830 0.17586 -0.02709 0.20343 0.51058 0.21013 0.51279 0.24129 0.51267 0.20310 0.51905 0.23011 0.51985 0.21862 0.51350 0.25726 0.51155 0.24689 0.51114 0.24534 0.52058 0.24768 0.52081 0.24782 0.52056 0.24524 0.47683 0.13485 0.2052 -0.3915 1.3009 1.3739 -84.0625 -85.3334 -94.1944 -1.3283 -0.1820 -5.3533 3.8009 2.5300 -6.3309 -1.3283 -0.1820 -5.3533 -0.6244 -35.9290 -12.1440 3.4632 7.0728 28.3149 -3.0169 1.3795 28.0661 1.7673 -2933.5656 -1286.8154 -422.8861 -36.0734 -77.5292 -101.0759 -93.1289 -7.2391 -6.2612 -672.9157 -579.1287 -316.8990 -0.2131 21.4627 0.2078 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 0 204.1405999999999 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325653 0.000000 3.691877 3.010923 0.000000 4.635096 4.356885 1.380044 0.000000 4.535789 3.040017 1.482888 2.460788 0.000000 5.122063 3.577350 2.508679 3.292016 1.526761 0.000000 2.363878 2.442150 1.394694 2.295079 2.605658 3.431363 0.000000 4.245491 4.683402 2.198439 1.381715 3.601444 4.374949 2.263335 0.000000 2.878794 3.762573 2.248289 2.302458 3.706631 4.480751 1.413698 1.420194 0.000000 6.125518 4.883955 3.203433 3.439199 2.553459 1.418405 4.243426 4.531624 4.969576 0.000000 5.154555 3.367206 3.520206 4.533254 2.555158 1.416734 4.059227 5.457060 5.260838 2.447772 0.000000 5.510068 6.174901 3.633354 2.502988 4.939107 5.627902 3.740279 1.503504 2.641335 5.504485 6.791356 0.000000 1.404186 1.260667 2.521862 3.690781 3.162858 3.824158 1.461580 3.701003 2.602089 4.924921 3.950018 5.145253 0.000000 7.004275 5.777272 4.500707 4.738786 3.853084 2.454948 5.372551 5.699711 6.068797 1.411968 2.826306 6.579139 5.898048 0.000000 6.176791 4.570517 4.733774 5.585815 3.855707 2.454990 5.231394 6.462532 6.312682 2.825847 1.414171 7.690620 5.115588 2.447103 0.000000 7.030824 5.651107 5.135506 5.673722 4.364778 2.838090 5.796181 6.569626 6.668417 2.450128 2.450607 7.600973 5.982696 1.415431 1.413591 0.000000 4.253769 2.385274 2.098431 3.299456 1.100302 2.172502 2.786359 4.270216 4.080903 3.453306 2.647402 5.686282 2.859010 4.619558 4.054231 4.860888 0.000000 5.456663 4.021661 2.066065 2.514648 1.102699 2.176453 3.375868 3.829249 4.258290 2.777785 3.351904 4.972445 4.110930 4.137055 4.543294 4.858986 1.800648 0.000000 2.725930 4.244363 3.300028 3.354693 4.726596 5.446089 2.230316 2.260382 1.086779 5.946649 6.092782 3.059297 2.990757 6.959622 7.088321 7.479671 4.994692 5.323343 0.000000 6.438142 5.405357 3.128627 2.924721 2.747081 2.176500 4.311154 4.063892 4.797244 1.096486 3.438541 4.828982 5.264336 2.182132 3.922293 3.446026 3.798861 2.641675 5.810545 0.000000 4.686916 2.646986 3.679813 4.897796 2.750080 2.174246 3.978896 5.731513 5.313540 3.438024 1.095862 7.162805 3.511665 3.922029 2.184150 3.445843 2.392178 3.637586 6.066375 4.338727 0.000000 5.473990 6.536548 4.346875 3.413188 5.753300 6.436669 4.117652 2.154664 2.790066 6.388058 7.492735 1.102310 5.391811 7.402601 8.377262 8.340188 6.405389 5.903703 2.791945 5.796645 7.791097 0.000000 6.176004 6.689723 4.042282 2.827620 5.230633 6.090953 4.325239 2.163477 3.353673 5.974847 7.339200 1.104707 5.732345 7.137217 8.315114 8.229895 5.948069 5.050636 3.811866 5.190245 7.686924 1.787983 0.000000 6.178599 6.717883 4.049390 2.830165 5.210688 5.637863 4.329589 2.163358 3.355907 5.243547 6.831364 1.104694 5.746285 6.166891 7.565444 7.277507 6.093754 5.211101 3.816955 4.492533 7.355648 1.787732 1.779953 0.000000 7.878324 6.798106 5.252835 5.241980 4.728772 3.446699 6.160625 6.149566 6.682962 2.176642 3.922229 6.816287 6.820146 1.095923 3.440558 2.180417 5.584633 4.866559 7.556745 2.512875 5.017935 7.652003 7.353935 6.241779 0.000000 6.531237 4.899874 5.603238 6.556964 4.731344 3.445913 5.938681 7.366866 7.070679 3.921706 2.177664 8.637518 5.583729 3.441275 1.095863 2.179476 4.739660 5.471620 7.763913 5.018142 2.514221 9.264892 9.294270 8.546964 4.347561 0.000000 7.919741 6.606607 6.200386 6.689828 5.460739 3.934067 6.807775 7.533803 7.629780 3.443064 3.444206 8.495764 6.949286 2.181753 2.180715 1.095980 5.936472 5.933382 8.392140 4.352099 4.352906 9.205951 9.158623 8.090903 2.512325 2.512591 0.000000 0.995059 2.378710 4.454375 5.513896 5.082535 5.587302 3.219059 5.217895 3.867755 6.693683 5.385252 6.502866 1.959835 7.489591 6.351054 7.342643 4.629183 6.043932 3.695829 7.120812 4.756380 6.461206 7.152930 7.162676 8.419543 6.546741 8.186091 0.000000 0.7352891 0.3856470 0.2837679 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6649 LenP2D= 22304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.05D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.156563305748 -723.137049900295 0.019513405453 -723.371305526930 -0.234255626635 -723.348760960411 0.022544566519 -723.458074614274 -0.109313653864 -723.475659724835 -0.017585110561 -723.476749660822 -0.001089935987 -723.477033516557 -0.000283855735 -723.477051628467 -0.000018111910 -723.477122550409 -0.000070921942 -723.477122220449 0.000000329960 -723.477122861625 -0.000000641176 -723.477122885339 -0.000000023714 -723.477122907852 -0.000000022513 -723.477122909094 -0.000000001242 -723.477122909208 -0.000000000114 -723.477122909198 0.000000000010 -723.477122909193 0.000000000005 -723.477122909 18 7.212478296011e+02 -3.796371728125e+03 1.297315532342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137916. IVT= 123486 IEndB= 123486 NGot= 2818572288 MDV= 2673600093 LenX= 2673600093 LenY= 2673565796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07389318e-02 -1.54024093e-01 5.11799870e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013399945 0.008620056 0.022503605 -0.011111624 -0.008544155 -0.015422560 -0.051374111 -0.024936765 -0.047123726 -0.008636489 0.016938138 -0.006146357 0.002635400 0.004248351 -0.016866704 0.004280930 -0.001703809 -0.006504428 0.005437234 -0.007965336 0.010050193 0.038725916 0.015789711 0.024169952 0.023312358 0.008431830 0.019303079 -0.001825504 0.011051546 -0.001578112 -0.002296317 -0.011316509 0.003472353 0.009668979 0.009253104 0.005070478 -0.007599370 -0.017605589 -0.008438210 -0.004903756 0.009907385 0.001544529 -0.003657280 -0.008547748 0.005070738 -0.010990764 0.000179369 0.007629229 0.001878655 -0.007853396 0.002745450 0.001287626 0.005473924 0.000905022 0.002304600 -0.000568938 0.002319265 0.004114566 0.003954418 -0.003340055 0.005315293 -0.005089628 -0.003373174 0.003815762 -0.001213598 0.002863345 0.002229654 0.005443699 -0.003986698 -0.002438266 0.005821238 0.002416610 -0.003349743 0.005726364 0.000790478 -0.002425843 -0.005633632 0.002717320 -0.005801514 0.000229443 0.003651250 -0.001996338 -0.010089471 -0.004442872 0.051374111 0.012394306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.499140137064 -723.499183478957 -0.000043341893 -723.499183594015 -0.000000115058 -723.499183639294 -0.000000045280 -723.499183772327 -0.000000133032 -723.499183778068 -0.000000005742 -723.499183778444 -0.000000000376 -723.499183778552 -0.000000000108 -723.499183778533 0.000000000019 -723.499183779 9 7.200369326412e+02 -3.751658691100e+03 1.275830285748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137916. IVT= 123486 IEndB= 123486 NGot= 2818572288 MDV= 2673600093 LenX= 2673600093 LenY= 2673565796 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= 17020 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 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 -18.815889 -18.772913 -14.087696 -14.029628 -10.050676 -9.959626 -9.945146 -9.938338 -9.916589 -9.913078 -9.906597 -9.905992 -9.905460 -9.903719 -9.903257 -9.898542 -1.022317 -0.974711 -0.940704 -0.792035 -0.769491 -0.741611 -0.698198 -0.672952 -0.659669 -0.624600 -0.612696 -0.555785 -0.542376 -0.530661 -0.497400 -0.482492 -0.460221 -0.436743 -0.428418 -0.415309 -0.411943 -0.405474 -0.392805 -0.387945 -0.375690 -0.373321 -0.369199 -0.354010 -0.346003 -0.342519 -0.338658 -0.320131 -0.304396 -0.297187 -0.281217 -0.246614 -0.243644 -0.234660 -0.227711 -0.224883 -0.220296 -0.092384 -0.042202 -0.036584 -0.006925 0.034163 0.045829 0.079395 0.088539 0.095594 0.109012 0.111193 0.123432 0.131664 0.134162 0.139897 0.142373 0.152893 0.153279 0.155207 0.163990 0.178054 0.184195 0.191950 0.205402 0.218761 0.220356 0.224077 0.229256 0.247274 0.253542 0.260636 0.272256 0.274562 0.281786 0.289521 0.292803 0.310277 0.314137 0.322554 0.330727 0.340659 0.345640 0.355465 0.367050 0.370795 0.374447 0.387487 0.388945 0.402546 0.410649 0.414027 0.416650 0.428130 0.436126 0.441733 0.449503 0.462808 0.470858 0.481953 0.493944 0.505036 0.518989 0.528028 0.535844 0.589215 0.592325 0.607089 0.613104 0.624976 0.634256 0.643712 0.659627 0.667013 0.678119 0.701493 0.707208 0.735022 0.750397 0.775944 0.814924 0.820586 0.848279 0.861233 0.884670 0.890985 0.910565 0.924567 0.953424 0.967072 0.981697 1.003426 1.017014 1.035397 1.044065 1.064424 1.069945 1.093741 1.107304 1.132373 1.156698 1.187509 1.249404 1.272355 1.293027 1.322621 1.348409 1.443360 1.473746 1.514373 1.612725 1.725231 22.279970 22.316231 22.467523 22.533353 22.555581 22.569703 22.613270 22.633253 22.658805 22.676415 22.718250 22.777823 31.458988 31.536438 41.451524 41.543948 29.116224 29.117115 22.045148 22.047447 15.957266 15.954433 15.956437 15.955574 15.955598 15.953867 15.956218 15.955894 15.955994 15.954816 15.954918 15.956104 2.490087 1.931267 2.838432 1.671401 1.652513 1.776104 1.592839 1.608058 1.552905 1.823701 1.697241 1.538508 1.510749 1.554385 1.824958 1.414531 1.065633 1.763155 1.405732 1.354627 1.870083 1.482624 1.451767 1.348146 1.169489 1.251392 1.372589 1.748247 1.314900 1.357459 1.755213 0.994278 1.422774 1.380759 2.388136 1.956088 2.395337 1.536700 1.433257 1.160634 1.368717 2.133320 1.460496 1.384790 1.930444 1.628428 1.950148 1.766522 1.430118 1.255846 1.601408 1.522072 1.668295 1.129986 1.287248 2.160114 1.269084 1.254053 1.267909 1.310789 1.238104 0.945374 1.439286 1.650597 1.626317 1.194228 1.368154 1.229739 1.745803 1.429666 1.590482 1.451209 1.740168 1.308900 1.708461 1.257705 1.548509 1.784354 1.665981 1.658837 1.658805 2.069068 1.663028 1.767841 1.731309 1.565777 1.666273 1.798428 1.720518 1.740265 1.800848 1.802199 1.847972 2.175593 2.139305 1.816444 2.349837 2.025811 2.156043 2.079117 2.239172 2.922535 2.045436 2.128769 2.425936 2.682942 2.294271 2.312995 2.538189 2.463141 2.367963 2.604448 2.198642 2.094262 2.188760 2.449660 2.253636 2.538265 2.614681 2.469016 2.772427 2.843085 2.676256 2.613059 2.926540 2.850198 2.913595 2.847518 2.912129 2.873432 2.816331 2.944397 2.816519 3.004220 2.977886 2.605332 2.796617 2.637686 2.738240 2.751571 2.692634 2.592019 2.680503 2.738714 2.877916 2.731165 2.932497 3.596178 3.810221 3.535034 4.652614 5.227566 57.413577 57.409521 57.413711 57.410503 57.406149 57.394722 57.400999 57.387774 57.385675 57.395723 57.386964 57.381664 80.093481 80.046213 105.853675 105.841037 7.200369326412D+02 PT2569.700S 2017-08-28T05:37:09.000+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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.401351 -0.272101 -0.138574 -0.039832 -0.616953 0.492334 0.336168 0.194213 -0.517068 -0.398737 -0.381274 -0.779083 0.108410 -0.231669 -0.236524 -0.239744 0.279297 0.245916 0.284225 0.250841 0.261535 0.229236 0.241567 0.243526 0.231740 0.231370 0.234206 0.388327 0.00000 -9.95963 -9.94515 -9.93834 -9.91659 -9.91308 -9.90660 -9.90599 -9.90546 -9.90372 -9.90326 -9.89854 -1.02232 -0.97471 -0.94070 -0.79203 -0.76949 -0.74161 -0.69820 -0.67295 -0.65967 -0.62460 -0.61270 -0.55578 -0.54238 -0.53066 -0.49740 -0.48249 -0.46022 -0.43674 -0.42842 -0.41531 -0.41194 -0.40547 -0.39281 -0.38795 -0.37569 -0.37332 -0.36920 -0.35401 -0.34600 -0.34252 -0.33866 -0.32013 -0.30440 -0.29719 -0.28122 -0.24661 -0.24364 -0.23466 -0.22771 -0.22488 -0.22030 -0.09238 -0.04220 -0.03658 -0.00693 0.03416 0.04583 0.07939 0.08854 0.09559 0.10901 0.11119 0.12343 0.13166 0.13416 0.13990 0.14237 0.15289 0.15328 0.15521 0.16399 0.17805 0.18420 0.19195 0.20540 0.21876 0.22036 0.22408 0.22926 0.24727 0.25354 0.26064 0.27226 0.27456 0.28179 0.28952 0.29280 0.31028 0.31414 0.32255 0.33073 0.34066 0.34564 0.35546 0.36705 0.37080 0.37445 0.38749 0.38895 0.40255 0.41065 0.41403 0.41665 0.42813 0.43613 0.44173 0.44950 0.46281 0.47086 0.48195 0.49394 0.50504 0.51899 0.52803 0.53584 0.58921 0.59233 0.60709 0.61310 0.62498 0.63426 0.64371 0.65963 0.66701 0.67812 0.70149 0.70721 0.73502 0.75040 0.77594 0.81492 0.82059 0.84828 0.86123 0.88467 0.89098 0.91056 0.92457 0.95342 0.96707 0.98170 1.00343 1.01701 1.03540 1.04406 1.06442 1.06995 1.09374 1.10730 1.13237 1.15670 1.18751 1.24940 1.27236 1.29303 1.32262 1.34841 1.44336 1.47375 1.51437 1.61272 1.72523 22.27997 22.31623 22.46752 22.53335 22.55558 22.56970 22.61327 22.63325 22.65880 22.67641 22.71825 22.77782 31.45899 31.53644 41.45152 41.54395 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 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 -18.81589 -18.77291 -14.08770 -14.02963 -10.05068 -9.95963 -9.94515 -9.93834 -9.91659 -9.91308 -9.90660 -9.90599 -9.90546 -9.90372 -9.90326 -9.89854 -1.02232 -0.97471 -0.94070 -0.79203 -0.76949 -0.74161 -0.69820 -0.67295 -0.65967 -0.62460 -0.61270 -0.55578 -0.54238 -0.53066 -0.49740 -0.48249 -0.46022 -0.43674 -0.42842 -0.41531 -0.41194 -0.40547 -0.39281 -0.38795 -0.37569 -0.37332 -0.36920 -0.35401 -0.34600 -0.34252 -0.33866 -0.32013 -0.30440 -0.29719 -0.28122 -0.24661 -0.24364 -0.23466 -0.22771 -0.22488 -0.22030 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13237 0.85937 0.95420 0.89370 1.19883 1.04256 1.20164 0.43761 0.25758 0.44303 1.13253 0.85916 0.97226 0.87048 1.07043 1.22266 1.08279 0.31818 0.38121 0.36656 1.15933 0.83084 0.83996 0.72720 1.02739 0.93206 1.07085 0.20596 0.07983 0.29298 1.16005 0.82998 0.90597 0.84891 0.94915 0.91255 0.96222 0.14983 0.11832 0.24639 1.17427 0.81412 0.73167 0.73123 0.78789 0.99739 0.87402 0.05995 0.25426 0.14126 1.17440 0.81402 0.75729 0.37648 0.85384 0.92091 0.80732 -0.03506 -0.23081 0.10124 1.17427 0.81419 0.76116 0.29594 0.87613 0.87937 0.85979 0.01656 -0.07324 0.09240 1.17441 0.81415 0.77257 0.32524 0.82995 0.92246 0.81410 0.03631 -0.04748 0.13500 1.17433 0.81410 0.74973 0.56460 0.88848 0.89114 0.85513 0.22669 0.06656 0.24269 1.17440 0.81405 0.75358 0.55881 0.87853 0.93026 0.80150 0.12273 0.15533 0.18282 1.17441 0.81404 0.75512 0.55596 0.87378 0.93663 0.79714 0.09203 0.18738 0.20568 1.17417 0.81436 0.72439 0.71108 0.91745 0.89069 0.93269 0.20875 0.17240 0.22109 1.17460 0.81392 0.80413 0.22349 0.78214 0.90824 0.76239 0.11401 0.15093 0.13571 1.17442 0.81415 0.75570 0.52033 0.87163 0.93156 0.80046 0.06068 0.10755 0.18908 1.17442 0.81415 0.75574 0.52192 0.87571 0.92847 0.79938 0.10051 0.07364 0.18262 1.17443 0.81417 0.75628 0.53247 0.88627 0.90949 0.80408 0.17056 -0.02832 0.21615 0.50803 0.23466 0.50932 0.24317 0.50920 0.20708 0.51358 0.23024 0.51305 0.22456 0.50964 0.26084 0.50693 0.25047 0.50693 0.25045 0.51605 0.25839 0.51595 0.25752 0.51597 0.25582 0.47280 0.14147 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.420888 -0.276268 -0.166397 -0.083358 -0.566068 0.460354 0.303428 0.223267 -0.473442 -0.372006 -0.392174 -0.767070 0.130429 -0.225568 -0.226550 -0.235578 0.257309 0.247514 0.283724 0.256180 0.262386 0.229522 0.242601 0.242614 0.225561 0.226534 0.228206 0.385737 0.00000 2.79648541e-01 -3.88172388e-02 3.83610375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7108 -0.0987 0.9750 1.2106 -84.3763 -84.7017 -93.0542 -0.7272 -0.3914 -0.9438 3.0011 2.6757 -5.6768 -0.7272 -0.3914 -0.9438 -5.6960 -25.9129 -17.3102 16.0238 2.5976 28.8404 1.4940 -3.2689 21.9368 -1.8771 -3154.6670 -1349.4508 -389.3100 11.7762 -110.4544 -131.9743 -65.5852 -24.6955 -7.4778 -688.2461 -611.5781 -314.8088 15.0732 12.1660 -15.8879 0 -723.4991838 8.743E-9 3.273E-5 2.23126,1.9892974,-4.2205574,-0.5406888,-0.291004,-0.7017248 C01 [X(C12H12N2O2)] 0.2796485 -0.0388172 0.3836104 @ 0.000028744 -0.000041657 -0.000009167 0.000011903 0.000021485 -0.000015245 0.000097592 -0.000063330 -0.000009680 0.000052039 -0.000047375 0.000024865 -0.000042334 0.000027317 0.000103431 -0.000005230 -0.000040915 0.000006000 -0.000148772 0.000050079 -0.000016569 -0.000049812 0.000040325 -0.000057599 0.000044076 -0.000030362 0.000065474 0.000028058 -0.000002333 -0.000026440 0.000026366 0.000011095 -0.000029510 -0.000014832 -0.000021887 -0.000002233 -0.000003625 0.000004581 -0.000010507 -0.000000781 0.000012647 0.000014028 -0.000008577 -0.000006147 0.000006959 -0.000007048 0.000005429 -0.000008213 0.000004586 0.000019150 -0.000050296 0.000004111 -0.000007925 -0.000024507 -0.000001651 0.000000900 0.000008345 -0.000009182 0.000005197 0.000002973 -0.000004802 0.000005010 0.000012283 0.000005022 0.000006642 0.000002771 0.000004982 -0.000003783 0.000008372 0.000006288 -0.000006483 0.000013322 0.000002398 -0.000000853 -0.000002174 -0.000004433 0.000005712 -0.000006941 -0.000001541 -0.000000150 -0.000006679 -0.000013542 0.000057630 0.000006935 204.1405999999999 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000121029 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30146.inp" -scrdir="/scratch/" chk=000121029-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121029 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000168 0.000035 0.045704 0.014674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.658991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.2923247049 184 432 184 57 57 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 28 28 28 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 0 204.1405999999999 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325652 0.000000 3.691877 3.010923 0.000000 4.635096 4.356885 1.380044 0.000000 4.535789 3.040018 1.482887 2.460787 0.000000 5.122063 3.577351 2.508679 3.292016 1.526761 0.000000 2.363878 2.442150 1.394695 2.295080 2.605658 3.431363 0.000000 4.245491 4.683401 2.198438 1.381714 3.601443 4.374948 2.263334 0.000000 2.878794 3.762573 2.248289 2.302458 3.706630 4.480751 1.413698 1.420194 0.000000 6.125518 4.883956 3.203432 3.439199 2.553459 1.418405 4.243426 4.531623 4.969576 0.000000 5.154555 3.367206 3.520206 4.533254 2.555158 1.416734 4.059227 5.457059 5.260837 2.447772 0.000000 5.510067 6.174901 3.633354 2.502988 4.939106 5.627902 3.740279 1.503504 2.641334 5.504485 6.791356 0.000000 1.404186 1.260667 2.521862 3.690780 3.162858 3.824158 1.461580 3.701003 2.602089 4.924920 3.950017 5.145253 0.000000 7.004275 5.777272 4.500706 4.738786 3.853084 2.454948 5.372551 5.699710 6.068797 1.411968 2.826307 6.579138 5.898047 0.000000 6.176790 4.570517 4.733773 5.585815 3.855706 2.454990 5.231394 6.462531 6.312682 2.825846 1.414170 7.690619 5.115588 2.447103 0.000000 7.030824 5.651107 5.135506 5.673722 4.364778 2.838090 5.796181 6.569626 6.668417 2.450128 2.450607 7.600972 5.982695 1.415430 1.413591 0.000000 4.253769 2.385275 2.098430 3.299456 1.100302 2.172502 2.786360 4.270215 4.080903 3.453306 2.647402 5.686282 2.859010 4.619558 4.054230 4.860887 0.000000 5.456663 4.021661 2.066065 2.514648 1.102698 2.176452 3.375869 3.829248 4.258290 2.777785 3.351903 4.972445 4.110929 4.137054 4.543293 4.858986 1.800647 0.000000 2.725930 4.244363 3.300029 3.354693 4.726596 5.446089 2.230316 2.260382 1.086779 5.946649 6.092782 3.059296 2.990757 6.959622 7.088321 7.479671 4.994693 5.323344 0.000000 6.438142 5.405358 3.128627 2.924721 2.747081 2.176499 4.311154 4.063892 4.797244 1.096486 3.438541 4.828983 5.264336 2.182132 3.922293 3.446025 3.798861 2.641675 5.810546 0.000000 4.686916 2.646987 3.679813 4.897795 2.750080 2.174246 3.978896 5.731513 5.313541 3.438024 1.095861 7.162804 3.511665 3.922029 2.184150 3.445843 2.392178 3.637585 6.066376 4.338727 0.000000 5.473990 6.536548 4.346876 3.413188 5.753300 6.436669 4.117652 2.154664 2.790066 6.388058 7.492735 1.102311 5.391811 7.402601 8.377261 8.340187 6.405389 5.903703 2.791945 5.796646 7.791097 0.000000 6.176004 6.689724 4.042283 2.827621 5.230632 6.090954 4.325239 2.163477 3.353673 5.974847 7.339200 1.104708 5.732345 7.137217 8.315114 8.229895 5.948069 5.050636 3.811866 5.190245 7.686924 1.787983 0.000000 6.178598 6.717883 4.049390 2.830166 5.210687 5.637863 4.329589 2.163359 3.355907 5.243546 6.831363 1.104694 5.746285 6.166890 7.565443 7.277506 6.093754 5.211102 3.816956 4.492534 7.355648 1.787732 1.779953 0.000000 7.878325 6.798107 5.252836 5.241980 4.728772 3.446700 6.160626 6.149566 6.682963 2.176642 3.922230 6.816287 6.820146 1.095924 3.440559 2.180417 5.584633 4.866559 7.556746 2.512875 5.017936 7.652003 7.353935 6.241779 0.000000 6.531237 4.899874 5.603237 6.556964 4.731344 3.445912 5.938681 7.366866 7.070679 3.921705 2.177664 8.637517 5.583728 3.441275 1.095863 2.179476 4.739660 5.471619 7.763913 5.018142 2.514221 9.264892 9.294270 8.546964 4.347561 0.000000 7.919741 6.606608 6.200386 6.689828 5.460740 3.934068 6.807776 7.533804 7.629780 3.443064 3.444207 8.495764 6.949286 2.181753 2.180716 1.095980 5.936473 5.933382 8.392140 4.352099 4.352906 9.205951 9.158623 8.090903 2.512326 2.512591 0.000000 0.995059 2.378710 4.454375 5.513896 5.082535 5.587302 3.219059 5.217894 3.867756 6.693683 5.385251 6.502866 1.959835 7.489590 6.351054 7.342643 4.629183 6.043931 3.695829 7.120812 4.756380 6.461206 7.152930 7.162676 8.419544 6.546740 8.186092 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:12,16,14,15,10,11,9,5,8,6,7,13,4,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2,16.1/rA:28OO1NN2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s5;s3;s4;s7s8;s6;s6;s8;s1s2s7;s10;s11;s14s15;s5;s5;s9;s10;s11;s12;s12;s12;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7352892 0.3856471 0.2837680 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= 7260 NPrTT= 37500 LenC2= 6649 LenP2D= 22304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.05D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.193163233498 -723.141614467863 0.051548765635 -723.403306496773 -0.261692028909 -723.369008097006 0.034298399767 -723.473770190684 -0.104762093678 -723.497981755400 -0.024211564716 -723.498974511042 -0.000992755642 -723.499203161557 -0.000228650515 -723.499218582859 -0.000015421302 -723.499220116807 -0.000001533949 -723.499190199313 0.000029917494 -723.499190258230 -0.000000058916 -723.499190410003 -0.000000151773 -723.499190492628 -0.000000082625 -723.499190513443 -0.000000020814 -723.499190514474 -0.000000001031 -723.499190514585 -0.000000000111 -723.499190514592 -0.000000000007 -723.499190514588 0.000000000003 -723.499190515 19 7.200368946370e+02 -3.751658688667e+03 1.275830278810e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148138220. IVT= 123790 IEndB= 123790 NGot= 2818572288 MDV= 2673599789 LenX= 2673599789 LenY= 2673565492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.32D-15 1.15D-09 XBig12= 3.92D+02 1.08D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.60D+02 3.35D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 4.94D-01 7.57D-02. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 2.52D-04 1.69D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 4.20D-08 1.95D-05. 9 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 3.02D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 9.00D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.435 -12.088 171.530 2.530 0.019 96.056 282.035 -31.962 364.036 -4.385 -0.395 184.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.800S 2017-08-28T05:39:03.000+02:00 -18.81589 -18.77292 -14.08770 -14.02963 -10.05068 -9.95963 -9.94515 -9.93834 -9.91659 -9.91308 -9.90660 -9.90599 -9.90546 -9.90372 -9.90325 -9.89854 -1.02232 -0.97471 -0.94071 -0.79203 -0.76949 -0.74161 -0.69820 -0.67295 -0.65967 -0.62460 -0.61270 -0.55579 -0.54238 -0.53066 -0.49740 -0.48249 -0.46022 -0.43674 -0.42842 -0.41531 -0.41194 -0.40547 -0.39281 -0.38795 -0.37569 -0.37332 -0.36920 -0.35401 -0.34600 -0.34252 -0.33866 -0.32013 -0.30440 -0.29719 -0.28122 -0.24661 -0.24365 -0.23466 -0.22771 -0.22488 -0.22030 -0.09239 -0.04220 -0.03658 -0.00693 0.03416 0.04583 0.07939 0.08854 0.09559 0.10901 0.11119 0.12343 0.13166 0.13416 0.13989 0.14237 0.15290 0.15328 0.15521 0.16399 0.17806 0.18419 0.19195 0.20540 0.21875 0.22035 0.22406 0.22926 0.24727 0.25353 0.26063 0.27226 0.27456 0.28178 0.28952 0.29279 0.31027 0.31414 0.32254 0.33073 0.34065 0.34565 0.35546 0.36704 0.37080 0.37445 0.38748 0.38896 0.40253 0.41065 0.41402 0.41666 0.42814 0.43612 0.44171 0.44951 0.46280 0.47086 0.48195 0.49394 0.50504 0.51899 0.52803 0.53585 0.58921 0.59233 0.60709 0.61310 0.62497 0.63426 0.64372 0.65963 0.66701 0.67814 0.70148 0.70722 0.73501 0.75040 0.77596 0.81492 0.82059 0.84828 0.86124 0.88467 0.89099 0.91056 0.92457 0.95342 0.96708 0.98170 1.00342 1.01701 1.03539 1.04405 1.06442 1.06994 1.09374 1.10730 1.13237 1.15669 1.18751 1.24940 1.27235 1.29303 1.32262 1.34841 1.44336 1.47375 1.51438 1.61272 1.72522 22.27997 22.31623 22.46752 22.53335 22.55558 22.56970 22.61327 22.63325 22.65881 22.67641 22.71825 22.77782 31.45899 31.53644 41.45152 41.54395 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.420889 -0.276250 -0.166402 -0.083352 -0.566060 0.460285 0.303389 0.223295 -0.473468 -0.371962 -0.392108 -0.767069 0.130429 -0.225551 -0.226558 -0.235585 0.257317 0.247508 0.283734 0.256172 0.262353 0.229521 0.242597 0.242612 0.225553 0.226540 0.228209 0.385738 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 O O N N C C C C C C C C C C C C -0.035152 -0.276250 -0.166402 -0.083352 -0.061235 0.460285 0.303389 0.223295 -0.189734 -0.115790 -0.129754 -0.052339 0.130429 0.000002 -0.000018 -0.007376 0.00000 2.87759578e-01 4.67348326e-02 -3.76627798e-01 1.66434587e+02 -1.20875742e+01 1.71529726e+02 2.52982575e+00 1.87517610e-02 9.60559199e+01 -57.9552 -7.9175 -6.4786 -0.0007 -0.0004 0.0005 3.4771 25.0805 40.6993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.9206 24.8510 40.6945 46.8329 78.7022 144.9134 158.1219 176.1536 212.4470 250.2188 328.3354 342.0632 365.3136 392.6389 403.5977 462.2489 526.6158 545.7272 573.9537 611.6897 619.2559 635.7286 650.4740 671.8267 706.3672 732.9679 743.4801 798.1573 815.1868 857.5501 860.5295 921.3561 942.7506 981.4955 982.7954 990.0273 995.8847 998.9077 1008.8807 1026.9139 1049.3948 1082.2087 1117.5715 1134.6656 1172.6600 1189.0779 1195.3400 1210.8630 1268.2290 1298.5424 1323.9813 1339.3535 1358.2656 1387.6875 1401.9529 1416.8101 1441.6678 1443.8732 1460.4640 1464.5887 1483.8671 1485.5799 1524.2958 1595.4241 1613.7612 1645.7485 2992.4393 3044.1829 3074.2211 3102.6363 3115.1245 3122.4220 3130.1182 3141.2442 3150.8309 3164.2480 3247.5191 3526.6939 1.0175 4.6035 4.7672 5.1155 9.1704 4.3644 5.4272 5.5596 3.8646 4.9221 4.0015 2.8830 2.8634 7.4021 2.8279 3.3373 4.0521 1.6976 2.7287 4.6197 5.2633 4.4257 3.7947 4.8286 1.7516 5.9076 2.3578 3.6148 3.2335 1.2454 1.4166 1.6944 1.7674 1.4013 1.7850 5.0992 5.1026 1.3737 3.2169 2.2464 1.4953 1.7232 1.9796 1.4513 1.0554 1.1876 2.2289 2.7167 2.4559 3.1895 1.4781 2.4586 1.4646 4.6085 1.2236 4.0671 2.2173 2.1199 1.6115 1.0442 1.6137 1.5988 6.4851 6.0888 5.9872 7.9658 1.0372 1.0602 1.0983 1.0990 1.1037 1.0847 1.0880 1.0927 1.0966 1.1016 1.0997 1.0642 0.0020 0.0017 0.0047 0.0066 0.0335 0.0540 0.0799 0.1016 0.1028 0.1816 0.2542 0.1987 0.2251 0.6723 0.2714 0.4201 0.6621 0.2979 0.5296 1.0184 1.1892 1.0538 0.9460 1.2841 0.5149 1.8699 0.7679 1.3568 1.2660 0.5396 0.6180 0.8475 0.9255 0.7953 1.0158 2.9448 2.9817 0.8076 1.9292 1.3958 0.9702 1.1891 1.4567 1.1009 0.8551 0.9893 1.8764 2.3468 2.3273 3.1687 1.5266 2.5986 1.5919 5.2287 1.4170 4.8102 2.7152 2.6039 2.0252 1.3197 2.0935 2.0789 8.8778 9.1314 9.1866 12.7118 5.4722 5.7889 6.1155 6.2332 6.3105 6.2308 6.2806 6.3524 6.4144 6.4987 6.8330 7.7984 0.1859 0.0946 0.3658 1.2348 0.5908 0.4422 0.5815 4.2619 1.7682 4.9577 0.5935 3.9613 3.0876 8.1224 0.0208 2.3304 18.4758 101.0861 16.0027 8.7734 6.7778 37.5415 5.3533 33.9389 75.8899 28.1808 40.9575 5.1570 2.2592 0.7565 23.8581 3.9955 3.3225 0.8559 21.8641 7.9450 256.0173 10.1236 44.8430 6.5294 7.7703 11.1299 15.2220 77.9486 0.0428 6.0540 23.5113 12.8513 34.6037 10.2416 5.5075 21.5289 3.0259 3.2720 8.8872 18.1719 92.9284 1.8244 66.4790 14.6359 9.3047 8.3216 92.5710 2.5615 3.2550 279.9687 29.0520 17.0236 16.0056 15.2152 0.1904 0.5081 3.7990 17.3626 24.8109 22.1143 0.4383 52.9592 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 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