Gaussian 09 GINC-KIMIK2069 CBGUSER 000035335 EM64L-G09RevD.01 5-May-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 282.14819999999986 0 1 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3010.inp" -scrdir="/scratch/" chk=000035335.chk nprocshared=4 mem=3GB #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 000035335 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 11 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 21 21 21 9 9 20 10 10 7 11 26 14 13 20 31 12 17 12 15 16 14 22 23 19 18 24 17 25 18 27 28 29 30 21 32 33 34 1.2532 1.2532 1.2283 1.2548 1.2548 1.3455 1.4046 1.0091 1.2991 1.4327 1.3912 1.016 1.4232 1.4199 1.3993 1.3991 1.3949 1.5118 1.0927 1.0944 1.512 1.3948 1.087 1.3948 1.0876 1.3949 1.087 1.0932 1.0934 1.0934 1.5052 1.0935 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 6 13 13 20 1 1 2 4 4 5 6 6 12 9 9 11 8 8 8 14 14 22 7 7 13 11 11 18 12 12 17 10 10 16 15 15 17 14 14 14 28 28 29 3 3 8 20 20 20 32 32 33 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 26 26 14 20 31 31 2 12 12 5 17 17 12 15 15 11 16 16 14 22 23 22 23 23 13 19 19 18 24 24 17 25 25 16 18 18 17 27 27 28 29 30 29 30 30 8 21 21 32 33 34 33 34 34 120.5149 120.4325 119.0525 117.4066 123.601 117.5841 118.7956 122.2837 118.8611 118.8552 122.0281 118.9842 118.9877 121.4045 119.1997 119.3958 120.8451 118.8609 120.294 106.9928 109.0663 110.28 110.8976 110.1144 109.4583 117.3853 125.0938 117.5109 120.3033 121.9534 117.7433 120.0079 120.254 119.7382 120.064 119.9398 119.9962 120.0029 117.9869 122.0101 110.6462 109.7569 109.7372 108.4306 108.2986 109.9444 125.4656 121.8462 112.6794 109.639 109.3422 110.4641 109.3278 108.5911 109.4571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 26 7 7 26 26 6 6 20 20 20 31 31 31 13 13 31 31 1 1 2 2 4 4 5 5 6 6 15 15 6 6 12 12 9 9 11 11 8 8 22 22 23 23 7 7 7 13 13 13 11 11 24 24 12 12 25 25 10 10 16 16 3 3 3 8 8 8 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 7 7 11 11 11 11 14 14 13 13 13 13 13 13 20 20 20 20 12 12 12 12 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 14 14 12 15 12 15 13 19 14 22 23 14 22 23 3 21 3 21 11 16 11 16 16 18 16 18 9 16 9 16 18 24 18 24 17 25 17 25 7 19 7 19 7 19 28 29 30 28 29 30 17 27 17 27 10 18 10 18 15 27 15 27 32 33 34 32 33 34 179.9963 0.0955 -179.6023 0.4041 0.2999 -179.6937 -179.2252 -0.4074 -90.0067 149.9766 29.7474 88.3735 -31.6432 -151.8723 0.0123 178.941 -178.3494 0.5792 -179.9069 0.0037 0.0753 179.9858 -179.9952 0.0029 -0.0205 179.9776 -0.0949 179.9959 179.8987 -0.0105 -179.998 -0.0246 0.0083 179.9816 -179.8975 0.0762 0.0135 179.9873 89.9627 -88.9468 -151.2012 29.8893 -29.8979 151.1927 -179.4785 60.8966 -60.0295 -0.662 -120.2869 118.787 -0.009 179.9888 -179.9835 0.0144 179.9839 -0.0142 0.01 -179.9881 -179.9861 0.0161 0.0119 -179.9858 -16.8568 102.9911 -136.4916 164.1704 -75.9817 44.5356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9699 LenP2D= 30877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.06D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00147 0.00195 0.00594 0.01168 0.01388 0.01432 0.01581 0.01729 0.01860 0.01880 0.01933 0.01949 0.01993 0.02103 0.02123 0.02147 0.02155 0.02158 0.02175 0.03728 0.04485 0.04703 0.05307 0.06472 0.06886 0.07018 0.07127 0.07500 0.07998 0.09773 0.10392 0.14008 0.14299 0.15578 0.15877 0.15956 0.15998 0.16029 0.16052 0.16140 0.16173 0.16371 0.16893 0.21008 0.21886 0.22211 0.22553 0.23470 0.23569 0.24576 0.24646 0.24963 0.24985 0.25022 0.25159 0.25468 0.25856 0.26093 0.27171 0.29936 0.30641 0.31687 0.32963 0.34186 0.34259 0.34350 0.34394 0.34475 0.34508 0.34556 0.34619 0.35100 0.35153 0.35170 0.37557 0.39650 0.41294 0.41852 0.42317 0.44089 0.45019 0.45361 0.45650 0.46178 0.46344 0.47226 0.47775 0.53802 0.68234 0.71289 0.75296 0.81485 0.81760 0.89175 0.96734 RFO step: Lambda=-1.55305745D-08. 1 2 0.00082480 0.00000047 0.00000042 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.43229 2.49054 2.39665 2.44726 2.44315 2.63360 2.59745 1.96519 2.49210 2.78460 2.62508 1.92800 2.76043 2.78298 2.73401 2.71187 2.66879 2.87998 2.09425 2.08891 2.85805 2.62824 2.06208 2.64340 2.06525 2.69286 2.06554 2.08000 2.09346 2.09199 2.88112 2.08592 2.08488 2.08563 2.09121 2.17740 2.01440 2.03313 2.12865 2.06675 2.08085 2.12838 2.08652 2.06828 2.16567 2.05268 2.06484 2.12308 2.10789 2.05222 2.13245 2.03750 2.11323 1.98868 1.86474 1.94526 1.90465 1.87561 1.88219 1.99283 2.19021 2.09894 2.11608 2.04547 2.12162 2.07845 2.09389 2.11084 2.08015 2.08420 2.11883 2.08756 2.12021 2.07541 1.93342 1.95358 1.92789 1.89047 1.87394 1.88185 2.11739 2.14322 2.02255 1.90127 1.90601 1.98457 1.86839 1.89847 1.90164 -3.14075 0.02222 3.13211 -0.00814 -0.02893 3.11401 3.09353 0.00498 -0.91468 -3.01953 1.21157 2.35417 0.24933 -1.80276 0.09835 -3.05136 3.11168 -0.03802 -3.12894 0.00877 0.01055 -3.13492 -3.13989 0.00168 0.00049 -3.14113 -0.00040 -3.13795 3.13989 0.00234 3.13901 -0.00875 -0.00130 3.13413 -3.13845 0.00201 -0.00069 3.13977 2.48845 -0.70314 -1.71237 1.37922 0.32417 -2.86742 3.04321 0.93129 -1.16586 -0.04236 -2.15428 2.03176 -0.00135 3.13816 -3.13651 0.00300 3.13949 -0.00208 -0.00096 3.14066 -3.13844 0.00518 0.00312 -3.13645 -1.06791 0.96715 3.09498 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-0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00029 -0.00050 -0.00016 -0.00020 0.00003 -0.00002 -0.00029 0.00003 0.00025 0.00027 0.00026 0.00027 0.00028 0.00028 -0.00002 -0.00025 -0.00004 -0.00027 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00015 -0.00046 -0.00009 -0.00039 -0.00011 -0.00042 0.00034 0.00044 0.00036 0.00069 0.00078 0.00071 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00118 0.00115 0.00117 0.00141 0.00138 0.00140 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 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0.00001 -0.00002 0.00005 0.00001 -0.00003 0.00001 0.00007 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00009 -0.00006 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00008 -0.00009 -0.00002 0.00003 0.00002 -0.00006 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00010 0.00002 0.00005 0.00003 -0.00008 0.00005 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00007 -0.00033 -0.00067 -0.00022 -0.00022 0.00008 0.00009 -0.00029 -0.00005 0.00017 0.00015 0.00013 0.00005 0.00003 0.00001 -0.00010 -0.00035 0.00002 -0.00023 -0.00001 -0.00003 -0.00004 -0.00006 -0.00009 -0.00011 -0.00006 -0.00007 -0.00009 -0.00007 -0.00009 -0.00007 0.00008 0.00005 0.00009 0.00006 0.00003 0.00003 0.00001 0.00001 -0.00032 -0.00055 -0.00025 -0.00048 -0.00022 -0.00045 0.00024 0.00036 0.00027 0.00049 0.00061 0.00053 -0.00004 -0.00005 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00209 0.00211 0.00206 0.00234 0.00235 0.00231 2.43231 2.49045 2.39672 2.44726 2.44316 2.63360 2.59746 1.96517 2.49215 2.78461 2.62505 1.92801 2.76049 2.78296 2.73399 2.71189 2.66878 2.87998 2.09426 2.08891 2.85803 2.62824 2.06208 2.64341 2.06525 2.69287 2.06555 2.08002 2.09347 2.09197 2.88108 2.08590 2.08492 2.08564 2.09125 2.17737 2.01439 2.03315 2.12874 2.06669 2.08083 2.12841 2.08648 2.06829 2.16567 2.05268 2.06483 2.12309 2.10789 2.05220 2.13243 2.03749 2.11326 1.98867 1.86482 1.94517 1.90463 1.87565 1.88221 1.99277 2.19023 2.09897 2.11607 2.04547 2.12162 2.07844 2.09389 2.11085 2.08015 2.08421 2.11882 2.08757 2.12022 2.07539 1.93342 1.95359 1.92791 1.89037 1.87396 1.88190 2.11741 2.14314 2.02260 1.90124 1.90604 1.98461 1.86840 1.89849 1.90158 -3.14108 0.02155 3.13188 -0.00836 -0.02885 3.11410 3.09324 0.00493 -0.91452 -3.01938 1.21171 2.35422 0.24936 -1.80275 0.09824 -3.05171 3.11170 -0.03825 -3.12895 0.00874 0.01051 -3.13498 -3.13998 0.00157 0.00043 -3.14120 -0.00049 -3.13802 3.13979 0.00227 3.13909 -0.00870 -0.00121 3.13419 -3.13842 0.00204 -0.00068 3.13978 2.48813 -0.70369 -1.71262 1.37874 0.32394 -2.86787 3.04345 0.93165 -1.16558 -0.04186 -2.15367 2.03229 -0.00139 3.13810 -3.13651 0.00298 3.13952 -0.00203 -0.00093 3.14071 -3.13846 0.00518 0.00309 -3.13646 -1.06583 0.96926 3.09704 2.08426 -2.16385 -0.03606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.004960 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.458966e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 6 6 7 8 8 8 9 10 11 11 12 13 13 13 14 15 15 16 16 17 18 19 19 19 20 21 21 21 9 9 20 10 10 7 11 26 14 13 20 31 12 17 12 15 16 14 22 23 19 18 24 17 25 18 27 28 29 30 21 32 33 34 1.2871 1.3179 1.2683 1.295 1.2929 1.3936 1.3745 1.0399 1.3188 1.4735 1.3891 1.0203 1.4608 1.4727 1.4468 1.4351 1.4123 1.524 1.1082 1.1054 1.5124 1.3908 1.0912 1.3988 1.0929 1.425 1.093 1.1007 1.1078 1.107 1.5246 1.1038 1.1033 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 7 11 6 13 13 20 1 1 2 4 4 5 6 6 12 9 9 11 8 8 8 14 14 22 7 7 13 11 11 18 12 12 17 10 10 16 15 15 17 14 14 14 28 28 29 3 3 8 20 20 20 32 32 33 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 26 26 14 20 31 31 2 12 12 5 17 17 12 15 15 11 16 16 14 22 23 22 23 23 13 19 19 18 24 24 17 25 25 16 18 18 17 27 27 28 29 30 29 30 30 8 21 21 32 33 34 33 34 34 119.8174 124.7559 115.4163 116.4895 121.9627 118.4162 119.2242 121.9471 119.549 118.5038 124.0836 117.6098 118.3066 121.6433 120.7732 117.5835 122.1804 116.7401 121.0791 113.9431 106.8418 111.455 109.1283 107.4648 107.8418 114.1805 125.4901 120.2601 121.2424 117.1969 121.5598 119.0866 119.9709 120.9425 119.184 119.4161 121.3999 119.6082 121.4794 118.9123 110.777 111.9317 110.4602 108.316 107.3689 107.8222 121.3174 122.7975 115.8834 108.9349 109.2061 113.7077 107.0506 108.7741 108.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 26 7 7 26 26 6 6 20 20 20 31 31 31 13 13 31 31 1 1 2 2 4 4 5 5 6 6 15 15 6 6 12 12 9 9 11 11 8 8 22 22 23 23 7 7 7 13 13 13 11 11 24 24 12 12 25 25 10 10 16 16 3 3 3 8 8 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 7 7 11 11 11 11 14 14 13 13 13 13 13 13 20 20 20 20 12 12 12 12 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 14 14 12 15 12 15 13 19 14 22 23 14 22 23 3 21 3 21 11 16 11 16 16 18 16 18 9 16 9 16 18 24 18 24 17 25 17 25 7 19 7 19 7 19 28 29 30 28 29 30 17 27 17 27 10 18 10 18 15 27 15 27 32 33 34 32 33 -179.9517 1.2731 179.4565 -0.4665 -1.6577 178.4194 177.2462 0.2854 -52.4075 -173.0061 69.4181 134.884 14.2854 -103.2905 5.6348 -174.8298 178.2862 -2.1784 -179.2748 0.5027 0.6046 -179.6178 -179.9023 0.096 0.028 -179.9737 -0.0231 -179.7912 179.9022 0.1342 179.8518 -0.5016 -0.0742 179.5724 -179.8197 0.1153 -0.0396 179.8954 142.5777 -40.2871 -98.1118 79.0234 18.5735 -164.2913 174.3631 53.3589 -66.7987 -2.4268 -123.431 116.4114 -0.0776 179.8032 -179.7087 0.1721 179.8793 -0.1189 -0.0551 179.9467 -179.8194 0.2967 0.1788 -179.7051 -61.1869 55.4136 177.3292 119.2853 -124.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14819999999986 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195204 0.000000 8.307722 6.797063 0.000000 6.196611 7.024706 7.938871 0.000000 4.793836 6.212104 8.982725 2.195181 0.000000 4.113369 2.487511 4.458488 6.321074 6.332140 0.000000 5.458625 3.747047 3.325744 6.890837 7.264477 1.345482 0.000000 8.182384 6.257194 2.329581 9.399587 10.035725 4.262239 3.097885 0.000000 1.253214 1.253250 7.110548 5.977442 4.996744 2.860949 4.206392 6.959186 0.000000 4.981737 5.979965 7.893214 1.254769 1.254760 5.622629 6.396421 9.088010 4.864600 0.000000 3.580892 2.747369 4.971501 4.948804 4.950246 1.404592 2.387968 5.333803 2.454669 4.218239 0.000000 2.306014 2.305976 6.300394 4.721555 4.123081 2.445221 3.670626 6.578498 1.423161 3.714710 1.399274 0.000000 7.668055 5.701179 2.903119 9.034988 9.618350 3.642437 2.404151 1.432689 6.424211 8.682082 4.791498 6.056617 0.000000 6.181080 4.189705 3.503207 8.188566 8.494030 2.259863 1.299064 2.367333 4.945818 7.668621 3.555699 4.705043 1.511832 0.000000 4.722047 4.144645 4.503664 4.120506 4.721514 2.418237 2.771055 5.450551 3.726377 3.713702 1.399119 2.416068 4.974285 4.069667 0.000000 2.704218 3.560341 7.082173 3.570250 2.728960 3.716428 4.811356 7.694987 2.426430 2.438428 2.423405 1.394903 7.214540 5.952731 2.789695 0.000000 4.098676 4.720666 6.759060 2.305947 2.305981 4.202716 5.009024 7.771656 3.707846 1.419943 2.798297 2.416020 7.332441 6.268716 2.416017 1.394767 0.000000 4.928660 4.953328 5.544929 2.726424 3.569396 3.698686 4.165855 6.756101 4.212738 2.437041 2.423302 2.789766 6.333285 5.464381 1.394809 2.415898 1.394926 0.000000 5.946036 3.770048 4.846730 9.095085 9.069675 2.787996 2.496422 3.243368 4.815582 8.407816 4.190326 5.015773 2.585246 1.511984 5.069903 6.384266 6.988008 6.426811 0.000000 8.455700 6.750487 1.228284 8.861789 9.704783 4.600470 3.466092 1.391176 7.251958 8.689636 5.381483 6.657992 2.488771 3.228989 5.209369 7.599627 7.474881 6.368964 4.327462 0.000000 9.286466 7.628340 2.392741 9.759055 10.569372 5.718639 4.743625 2.411571 8.144474 9.596037 6.462511 7.629799 3.782657 4.446614 6.334216 8.537310 8.436753 7.402360 5.273275 1.505173 0.000000 8.258008 6.193240 3.873702 9.994336 10.506224 4.385805 3.268364 2.066276 7.039693 9.605203 5.625709 6.821130 1.092741 2.158305 5.917795 8.037639 8.239459 7.286691 2.688271 3.321568 4.440611 0.000000 7.973103 6.156854 2.617942 8.623109 9.414932 3.876314 2.551500 2.082595 6.722503 8.398019 4.806042 6.153118 1.094392 2.149722 4.709003 7.181781 7.113006 5.991007 3.458316 2.645217 4.094754 1.785644 0.000000 5.705046 4.841860 3.601103 4.747318 5.663698 2.676937 2.464346 4.768136 4.628143 4.566087 2.179210 3.415827 4.315828 3.705398 1.087029 3.876116 3.385361 2.130431 4.947094 4.430748 5.639558 5.300257 3.894134 0.000000 2.389784 3.895150 8.126107 3.908852 2.419241 4.599688 5.781062 8.658378 2.647650 2.660848 3.409988 2.158068 8.182078 6.858882 3.877259 1.087572 2.152458 3.399764 7.133930 8.598361 9.481757 8.966418 8.202636 4.963585 0.000000 3.725681 1.745882 5.188358 7.011527 6.743407 1.009059 2.050342 4.594022 2.513174 6.187717 2.089882 2.642247 3.976376 2.470841 3.326582 4.028482 4.784811 4.506954 2.392418 5.131312 6.144445 4.542541 4.417921 3.681035 4.742407 0.000000 5.998301 6.012567 5.574269 2.458312 3.944915 4.550286 4.775264 7.091878 5.299434 2.697534 3.393583 3.876328 6.723066 6.059706 2.133116 3.414123 2.176010 1.087043 7.172073 6.546432 7.562069 7.703714 6.236135 2.410950 4.315364 5.434119 0.000000 6.968923 4.777020 5.161434 10.128624 10.157107 3.853175 3.367974 3.171120 5.871299 9.475317 5.257742 6.108960 2.615216 2.155651 6.060294 7.476517 8.055536 7.436737 1.093210 4.451741 5.275532 2.315294 3.608583 5.827815 8.224661 3.482316 8.128759 0.000000 5.517186 3.372368 5.642297 9.021552 8.852430 2.811586 2.834317 4.207022 4.450176 8.267000 4.128864 4.788550 3.302210 2.144583 5.127714 6.158222 6.863051 6.425402 1.093384 5.266724 6.308181 3.298456 3.991820 5.138695 6.835435 2.247412 7.233107 1.773809 0.000000 5.506946 3.363301 5.060274 9.013092 8.842158 2.805856 2.828919 3.565246 4.440061 8.257617 4.121169 4.778578 3.292458 2.144324 5.121647 6.147948 6.853959 6.418158 1.093372 4.478013 5.197674 3.549987 4.200803 5.134895 6.824418 2.243780 7.226775 1.772326 1.790678 0.000000 8.555482 6.550969 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13268 0.85887 0.98650 0.92422 1.02432 1.25444 1.04062 0.24257 0.37593 0.34444 1.13257 0.85898 0.97296 0.92802 0.99232 1.25822 1.10465 0.20872 0.39706 0.40069 1.13246 0.85923 0.97300 0.83976 1.05257 1.14980 1.19980 0.30304 0.33071 0.38439 1.13267 0.85888 0.98557 0.91877 1.36793 0.90438 1.04892 0.44090 0.18544 0.35642 1.13267 0.85889 0.98509 0.92050 1.05128 1.23306 1.03757 0.26743 0.36678 0.34881 1.15910 0.83101 0.82894 0.75703 0.93999 1.03677 1.13981 0.11227 0.22157 0.42656 1.15975 0.83020 0.89410 0.75369 0.88305 1.14975 0.89013 -0.08701 0.21571 0.24337 1.15915 0.83117 0.82794 0.66885 1.09647 1.00458 1.02544 0.34824 0.16542 0.19728 1.15950 0.83053 0.89459 0.58616 0.95959 1.02182 0.99529 0.04582 0.19039 0.28479 1.15951 0.83051 0.89665 0.58319 1.01261 0.97804 0.98434 0.15613 0.09356 0.28392 1.17434 0.81391 0.77377 0.27434 0.85714 0.93924 0.80449 -0.01922 -0.05759 0.15138 1.17417 0.81393 0.75966 0.29589 0.95641 0.80205 0.89804 -0.14185 -0.03357 0.20244 1.17421 0.81419 0.73317 0.68465 0.89340 0.94720 0.84569 0.14379 0.21368 0.10052 1.17439 0.81413 0.76924 0.32959 0.88699 0.88263 0.78771 -0.06696 0.06910 0.20019 1.17429 0.81406 0.75164 0.55953 0.95996 0.90142 0.78987 0.08484 0.03862 0.21653 1.17433 0.81396 0.75533 0.60727 0.95807 0.92634 0.75042 0.17354 0.17727 0.18005 1.17423 0.81398 0.76670 0.30237 0.83860 0.92016 0.88016 -0.09764 -0.23776 0.17762 1.17438 0.81397 0.75824 0.57126 0.91219 0.96715 0.74074 0.09733 0.16781 0.19641 1.17413 0.81430 0.72553 0.70815 0.94452 0.88220 0.93552 0.25974 0.14415 0.21140 1.17452 0.81422 0.79592 0.19178 0.80949 0.82433 0.86679 0.09997 0.07823 0.10115 1.17415 0.81429 0.72852 0.70217 0.91559 0.95132 0.89459 0.18251 0.26596 0.16415 0.51928 0.24533 0.50853 0.21405 0.50625 0.17517 0.49971 0.16045 0.48311 0.12793 0.50858 0.19109 0.51312 0.24136 0.50844 0.23443 0.50947 0.23841 0.50019 0.19262 0.50752 0.22607 0.50934 0.24706 0.51223 0.26639 -10.1689 3.1610 -0.3166 10.6536 -123.3800 -141.3849 -116.6698 -8.0807 -7.1233 -6.1227 3.7649 -14.2400 10.4751 -8.0807 -7.1233 -6.1227 -320.6538 -15.2932 0.0336 -38.5264 90.5898 10.7094 1.5729 -6.4158 -14.1220 4.8537 -8045.2796 -2605.0593 -472.9121 203.6451 -161.3885 -55.3870 -53.7529 31.5997 17.0905 -1947.4816 -1318.1093 -450.9272 -88.2353 -22.4716 6.9271 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 0 282.14819999999986 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277894 0.000000 7.881238 5.945200 0.000000 6.277755 7.176354 9.599237 0.000000 4.802516 6.319099 10.031269 2.285860 0.000000 4.231573 2.601919 4.311475 6.383651 6.408027 0.000000 5.624664 3.902480 3.509599 6.966132 7.376998 1.393640 0.000000 8.746622 6.637563 2.317242 10.333706 10.914527 4.756826 3.594702 0.000000 1.287112 1.317939 6.697845 6.063380 5.033582 2.946606 4.340171 7.489387 0.000000 5.026548 6.106666 9.180134 1.295033 1.292861 5.686322 6.487570 9.982856 4.921916 0.000000 3.702619 2.861029 5.342692 5.039384 5.059567 1.374509 2.395098 5.945630 2.545209 4.311842 0.000000 2.375905 2.389190 6.439300 4.792247 4.180879 2.463534 3.734516 7.199377 1.460755 3.769534 1.446777 0.000000 7.832551 5.841663 2.835606 9.080106 9.711798 3.678373 2.389198 1.473546 6.550971 8.750899 4.783153 6.106651 0.000000 6.347654 4.320216 2.870141 8.282770 8.616894 2.306703 1.318761 2.513310 5.074192 7.774561 3.568518 4.770157 1.524021 0.000000 4.840344 4.290971 5.713927 4.164710 4.809060 2.442762 2.801832 6.236425 3.826129 3.774917 1.435057 2.464810 4.981954 4.119488 0.000000 2.734640 3.644158 7.596906 3.633331 2.769085 3.749019 4.884285 8.419206 2.446372 2.476802 2.489412 1.412264 7.271233 6.031961 2.840995 0.000000 4.133394 4.809508 7.815022 2.369320 2.376131 4.213681 5.050722 8.576023 3.734355 1.472689 2.839183 2.423205 7.354849 6.323372 2.433793 1.398827 0.000000 5.018054 5.081356 6.972457 2.774340 3.663608 3.714163 4.192622 7.591366 4.287543 2.502173 2.462539 2.827866 6.335432 5.510145 1.390805 2.462605 1.425001 0.000000 6.102982 3.862213 3.250496 9.184581 9.176814 2.818475 2.518415 3.025668 4.925175 8.502647 4.191710 5.065447 2.633078 1.512416 5.113298 6.449682 7.030047 6.465745 0.000000 8.745334 6.676678 1.268250 10.492329 10.995493 4.990354 4.001810 1.389134 7.531118 10.107451 6.137351 7.304043 2.503639 3.052933 6.485157 8.512558 8.716483 7.800631 3.356831 0.000000 10.049981 7.949379 2.455135 11.952252 12.446718 6.463124 5.520002 2.470481 8.875751 11.574223 7.625176 8.742956 3.859504 4.512168 7.990046 9.962937 10.193709 9.288850 4.564363 1.524623 0.000000 8.246937 6.264595 3.893261 9.467523 10.120374 4.185244 2.964988 2.084655 6.983337 9.158434 5.260761 6.558572 1.108230 2.158173 5.437611 7.708003 7.781089 6.759833 3.049727 3.375858 4.548921 0.000000 8.045720 6.238658 3.020976 8.513526 9.371723 3.816660 2.427927 2.141224 6.760681 8.321852 4.679981 6.091779 1.105406 2.134423 4.567372 7.113546 6.996227 5.841775 3.510550 2.902391 4.260296 1.789072 0.000000 5.804730 4.944331 5.198717 4.842394 5.788355 2.645445 2.417160 5.532370 4.700892 4.670170 2.163688 3.443075 4.256764 3.685168 1.091206 3.931863 3.436688 2.171108 4.918641 5.861002 7.357875 4.709775 3.684071 0.000000 2.378041 3.952904 8.466436 3.985709 2.450750 4.634625 5.858895 9.354958 2.639844 2.701431 3.477842 2.175080 8.245056 6.940666 3.933877 1.092886 2.173297 3.456234 7.202108 9.406873 10.826853 8.672570 8.146012 5.024736 0.000000 3.767379 1.769077 4.491658 7.046567 6.760854 1.039931 2.162433 4.996800 2.513722 6.208502 2.048830 2.596565 4.105533 2.595340 3.353553 4.001905 4.755998 4.509685 2.497125 5.150939 6.531691 4.582550 4.470195 3.673926 4.708291 0.000000 6.075498 6.160995 7.491141 2.425609 3.980778 4.611136 4.853945 8.045287 5.379346 2.696548 3.461736 3.920357 6.783155 6.162030 2.171808 3.438064 2.175190 1.093039 7.260877 8.281502 9.747749 7.179219 6.141991 2.532707 4.340477 5.483296 0.000000 7.123691 4.858128 3.354529 10.223977 10.268947 3.891465 3.395908 2.632787 5.978899 9.576131 5.265425 6.162163 2.686716 2.163323 6.111446 7.545900 8.103842 7.482901 1.100690 3.071270 4.027265 2.941670 3.729881 5.810181 8.295122 3.589391 8.229082 0.000000 5.544968 3.324968 4.333169 9.051600 8.869112 2.774629 2.852675 3.992417 4.434116 8.286096 4.062319 4.739309 3.396765 2.183169 5.129595 6.129197 6.830541 6.414882 1.107810 4.452480 5.632429 3.552543 4.245906 5.096725 6.798789 2.241678 7.280491 1.790291 0.000000 5.774126 3.553046 2.969141 9.193071 9.048746 2.920774 2.907490 3.498944 4.655947 8.447217 4.215929 4.931272 3.337388 2.164128 5.242360 6.315581 6.990029 6.540076 1.107033 3.379709 4.497179 3.975685 4.074186 5.165119 6.999135 2.424688 7.385137 1.778916 1.789824 0.000000 9.608274 7.460336 3.221755 11.195538 11.817774 5.635649 4.459012 1.020252 8.356104 10.872251 6.838741 8.095690 2.154784 3.339618 7.106277 9.323318 9.469382 8.457816 3.705020 2.086746 2.598125 2.298827 2.806004 6.362713 10.259870 5.845246 8.876202 3.074521 4.570512 4.277849 0.000000 10.627499 8.623269 2.785232 12.101063 12.719492 7.019046 6.040174 3.181965 9.456151 11.807285 8.071413 9.217007 4.463213 5.191725 8.294784 10.356498 10.483290 9.525622 5.436725 2.152926 1.103822 5.220506 4.616713 7.613043 11.242016 7.185422 9.895199 5.018405 6.531796 5.303224 3.338722 0.000000 9.925297 7.822170 2.754862 12.333859 12.645972 6.673414 5.919718 3.213709 8.819273 11.859961 7.863863 8.850954 4.534316 4.888112 8.387735 10.106960 10.467462 9.683278 4.627213 2.156011 1.103274 5.244670 5.048659 7.873280 10.895991 6.582809 10.229470 4.069909 5.656771 4.357108 3.404073 1.774768 0.000000 10.738614 8.571823 3.370585 12.648087 13.186315 7.053313 6.031626 2.586243 9.545815 12.289808 8.266211 9.423492 4.057906 4.920602 8.616798 10.671307 10.892374 9.945554 4.938792 2.212617 1.103669 4.502725 4.547553 7.931452 11.552418 7.119448 10.384160 4.213083 5.935032 5.066341 2.265239 1.794622 1.796216 0.000000 0.6016243 0.1217310 0.1074283 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= 227 227 227 228 228 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9421 LenP2D= 29985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 222 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1074.72750005958 -1074.83603326921 -0.108533209622 -1071.99326770534 2.842765563869 -1075.00483296996 -3.011565264625 -1074.98307996614 0.021753003818 -1075.22351389549 -0.240433929349 -1075.17089257465 0.052621320839 -1075.28070882988 -0.109816255227 -1075.34092497582 -0.060216145937 -1075.33981812430 0.001106851521 -1075.33625875043 0.003559373865 -1075.34373292632 -0.007474175891 -1075.34407442370 -0.000341497380 -1075.34408066221 -0.000006238506 -1075.34402899146 0.000051670751 -1075.34402379219 0.000005199268 -1075.34402951029 -0.000005718096 -1075.34402974648 -0.000000236193 -1075.34402981984 -0.000000073359 -1075.34402985118 -0.000000031341 -1075.34402985806 -0.000000006882 -1075.34402985944 -0.000000001382 -1075.34402985955 -0.000000000112 -1075.34402985954 0.000000000019 -1075.34402986 24 1.072305982213e+03 -5.794724139658e+03 2.007317854396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00076911e+00 1.24364107e+00 -1.24572568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042039221 0.021977298 0.013671161 -0.055176330 0.037067087 -0.001548824 0.032852301 -0.025777580 -0.028230881 -0.005948377 -0.050728283 -0.013831545 0.038784117 0.033093691 0.015776537 0.025578799 -0.011730782 0.004753428 -0.006347725 -0.028929697 -0.014441688 -0.015861583 -0.011173180 0.010979971 0.024013423 -0.019776792 -0.000223476 0.001419645 0.002407500 0.000889932 -0.051422213 0.012823054 -0.006620687 0.012676188 -0.009609019 -0.000241783 0.015124225 0.002927432 -0.008370921 -0.013316901 0.011988338 -0.012283857 0.009071321 -0.025290769 -0.004603813 0.014644096 0.002021268 0.003286822 -0.015868499 0.018196881 0.001559638 -0.022539738 -0.009706124 -0.006910204 -0.001122068 -0.008842298 0.000529772 -0.026058473 0.021412936 0.019678735 -0.006179821 -0.002209289 0.004618060 -0.003150231 0.003854030 -0.005751416 0.001288842 -0.005576562 -0.001516878 -0.006738348 0.004550316 0.000579290 0.002541785 0.002757936 0.001171475 0.008333230 0.017068968 0.006001763 0.005223358 -0.003703725 0.000134607 -0.003908964 0.002918347 -0.000363266 0.004926940 0.009011967 -0.002480866 0.003526302 0.007573625 0.007700764 -0.003506236 -0.000225809 0.003556637 0.001522919 -0.003282438 0.001366747 0.001168489 0.002714236 0.007978468 -0.007589692 0.002197438 0.003186297 0.055176330 0.016343333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.37692881911 -1075.37693780270 -0.000008983591 -1075.37693739706 0.000000405641 -1075.37693782235 -0.000000425294 -1075.37693783246 -0.000000010110 -1075.37693783728 -0.000000004818 -1075.37693783751 -0.000000000227 -1075.37693783773 -0.000000000219 -1075.37693783772 0.000000000010 -1075.37693784 9 1.070730553030e+03 -5.715535028949e+03 1.968956721290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811277 -18.810225 -18.797140 -18.796824 -18.752624 -14.222279 -14.209133 -14.087622 -14.058006 -14.055910 -10.023981 -10.007557 -9.996040 -9.982212 -9.981015 -9.972234 -9.957553 -9.952363 -9.942422 -9.923838 -9.922500 -1.116890 -1.105874 -0.972003 -0.967320 -0.957838 -0.950508 -0.871770 -0.851929 -0.813564 -0.771905 -0.737701 -0.715142 -0.690802 -0.670572 -0.663666 -0.638080 -0.603463 -0.567867 -0.559231 -0.541148 -0.517538 -0.497180 -0.486500 -0.480207 -0.479430 -0.475006 -0.470993 -0.466668 -0.444309 -0.438522 -0.427536 -0.425859 -0.422712 -0.419410 -0.408806 -0.398637 -0.395795 -0.387110 -0.376233 -0.364506 -0.358950 -0.356378 -0.349402 -0.330077 -0.288422 -0.281968 -0.280234 -0.275150 -0.263789 -0.261719 -0.254961 -0.246718 -0.243338 -0.236038 -0.229487 -0.211966 -0.149193 -0.135369 -0.076356 -0.058437 -0.045061 -0.033665 0.023655 0.035014 0.050743 0.065761 0.072443 0.075648 0.084567 0.089839 0.101564 0.110155 0.116180 0.121649 0.130712 0.131323 0.138953 0.141825 0.145234 0.149893 0.151794 0.160772 0.163888 0.165450 0.175744 0.179221 0.185633 0.199092 0.207085 0.211498 0.227321 0.228923 0.238025 0.243090 0.252961 0.266851 0.275895 0.281017 0.288991 0.292106 0.295878 0.299647 0.302231 0.314866 0.320417 0.333420 0.336494 0.344682 0.356650 0.357139 0.365633 0.367810 0.370299 0.375057 0.380680 0.390192 0.407042 0.415390 0.423155 0.436275 0.449590 0.455762 0.467949 0.470375 0.484721 0.488040 0.502362 0.508744 0.529506 0.542609 0.546054 0.556377 0.560116 0.570512 0.582379 0.588149 0.599167 0.606096 0.609969 0.621230 0.626493 0.655815 0.668234 0.672206 0.677818 0.685500 0.698888 0.723587 0.740056 0.743444 0.770989 0.798621 0.800350 0.809094 0.825576 0.839303 0.847634 0.870949 0.883759 0.893470 0.915943 0.922861 0.941380 0.947866 0.961711 0.974766 0.997945 1.013428 1.038145 1.056748 1.061882 1.064907 1.081543 1.085768 1.109353 1.119741 1.133303 1.166183 1.167708 1.232337 1.257120 1.281016 1.336278 1.349823 1.378244 1.389465 1.427023 1.447510 1.508301 1.558615 1.596456 1.682173 1.741127 1.776914 22.215603 22.364408 22.427652 22.528139 22.548811 22.570956 22.590265 22.610502 22.616789 22.673886 22.731679 31.327540 31.356035 31.435637 31.471333 31.514968 41.448139 41.451909 41.537949 41.545060 41.568587 29.116907 29.116679 29.116867 29.116884 29.117449 22.047086 22.046827 22.043946 22.046025 22.046225 15.958809 15.955426 15.954027 15.954008 15.956528 15.957696 15.952903 15.954162 15.953962 15.955178 15.955252 2.474517 2.489260 2.145906 2.433392 2.656834 2.813476 2.081391 1.770971 1.846068 1.956894 1.763777 1.658333 1.517458 2.052049 1.535802 1.899924 1.606867 1.669395 1.908168 1.834126 1.873572 2.343935 1.369845 1.638598 1.569476 1.871162 1.885083 1.707258 2.387491 1.570091 1.452279 1.467275 1.286866 1.742047 1.278849 1.372679 1.411378 1.120139 1.260465 1.378072 1.879281 1.620205 1.310265 1.510338 1.554952 2.228266 1.895273 1.828217 2.380922 2.313554 2.381866 2.172774 2.199609 2.584285 2.053758 2.027698 2.463769 2.410431 1.716479 1.947994 2.088204 2.017845 1.265001 2.958675 1.810743 2.207740 2.461132 2.028597 1.692576 1.559658 1.615402 1.329170 1.633011 1.442883 1.219139 1.411790 2.198497 1.927588 1.963976 1.158196 1.359785 1.980891 1.867533 1.656286 1.501003 1.695627 1.831727 2.435603 1.695438 1.791826 2.057658 1.580239 1.294638 1.414175 2.368472 1.719024 1.565834 1.587803 1.409874 2.179639 1.844177 1.436625 1.657174 1.738401 1.777005 1.606577 1.949168 2.078213 2.308920 1.654458 2.052127 2.086602 2.343082 2.535641 2.249420 1.684169 2.101001 2.331879 2.101069 2.472689 2.419040 2.115634 1.727896 2.313205 1.941935 2.730136 2.529668 2.462101 2.545969 2.605751 2.188686 2.397035 2.225463 2.573845 2.176606 2.791857 2.776565 2.269069 2.207245 2.207164 2.152352 2.513337 2.540236 2.492084 2.427713 2.608111 2.356238 2.345653 2.383207 2.452761 2.664150 2.559359 2.756896 2.448635 2.400814 2.573565 2.613252 2.829757 2.806131 2.603715 2.875897 2.897656 2.779983 2.742885 2.859240 2.761113 2.751323 2.809087 2.545280 2.755199 2.638702 2.918096 2.909873 2.695514 2.858514 2.705890 2.714383 2.625416 2.745218 2.674726 2.782603 2.711388 3.891237 3.424450 3.555243 3.619049 3.279049 3.889030 4.041077 4.731677 4.836509 5.106397 5.332896 5.368415 57.414145 57.411264 57.413953 57.413278 57.403802 57.394886 57.386140 57.380666 57.397109 57.400617 57.383688 80.066198 80.066930 80.073949 80.091192 80.045651 105.850819 105.851404 105.843771 105.840449 105.837318 1.070730553030D+03 PT12865.900S Fri May 5 17:20:05 2017 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 O O O O O N N N N N C C C C C C C C C C 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0.83009 0.89960 0.78331 0.89077 1.05552 0.92937 -0.03349 0.24458 0.26408 1.15920 0.83118 0.82762 0.69325 0.96229 1.17113 0.97021 0.16955 0.48857 0.10331 1.15964 0.83049 0.89059 0.65238 0.93697 0.99366 0.98073 0.05016 0.20008 0.28206 1.15965 0.83048 0.89326 0.64584 0.99547 0.95391 0.96256 0.16195 0.11934 0.26205 1.17438 0.81398 0.77194 0.31280 0.85291 0.90853 0.81261 -0.04535 -0.03133 0.12442 1.17427 0.81398 0.75532 0.36685 0.93777 0.79420 0.87047 -0.14148 -0.00813 0.17560 1.17429 0.81420 0.73327 0.66516 0.81545 0.95157 0.88251 0.09090 0.20453 0.14107 1.17448 0.81414 0.77712 0.33605 0.87541 0.86570 0.77921 -0.06706 0.06075 0.16191 1.17432 0.81409 0.75125 0.55620 0.95456 0.87440 0.80558 0.06972 0.08840 0.20531 1.17436 0.81397 0.75576 0.61312 0.94694 0.90145 0.77321 0.16553 0.17171 0.18242 1.17433 0.81401 0.76348 0.36240 0.79816 0.91466 0.87993 -0.10043 -0.17490 0.12263 1.17441 0.81400 0.75774 0.57546 0.91532 0.91996 0.77085 0.09039 0.15674 0.19393 1.17415 0.81433 0.72280 0.71945 0.94360 0.87852 0.92661 0.25598 0.14953 0.20710 1.17459 0.81421 0.79796 0.22839 0.90395 0.72594 0.83817 0.02281 0.15317 0.06606 1.17418 0.81434 0.72632 0.71400 0.86951 0.94124 0.92921 0.14216 0.24300 0.21650 0.50999 0.26058 0.50702 0.22054 0.50681 0.19492 0.49641 0.16844 0.46439 0.15524 0.50524 0.20311 0.50745 0.24472 0.50442 0.25203 0.50002 0.22059 0.49634 0.19657 0.50290 0.23666 0.50344 0.23707 0.51033 0.27703 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 O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.189699 -0.271487 -0.254254 -0.213632 -0.208218 -0.431653 -0.023714 -0.376286 0.023242 0.015505 0.305101 0.261151 -0.472949 0.222304 -0.293819 -0.498478 0.445732 -0.368787 -0.792076 0.274750 -0.770471 0.229436 0.272436 0.298266 0.335147 0.380367 0.291649 0.247828 0.243552 0.279388 0.307093 0.260444 0.259487 0.212641 0.00000 -4.85962782e+00 -9.36893190e-02 -1.26425731e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.3519 -0.2381 -3.2134 12.7653 -116.1066 -134.3380 -124.1344 1.1932 9.1548 -4.0819 8.7531 -9.4783 0.7253 1.1932 9.1548 -4.0819 -549.7233 -73.2207 -19.4756 -46.8926 22.0868 1.0734 -10.5454 -13.4755 -24.9256 -28.3549 -9573.7904 -1741.4282 -745.1590 383.2622 630.5110 -107.1719 -284.7523 492.8811 -196.5833 -2058.4176 -1702.1676 -414.4958 -177.1528 145.6210 -35.0045 0 -1075.3769378 7.911E-9 1.528E-5 6.5076912,-7.0469098,0.5392185,0.8871419,6.8063934,-3.0348142 C01 [X(C11H13N5O5)] -4.8596278 -0.0936893 -1.2642573 @ 0.000013542 0.000006342 -0.000001542 0.000049078 -0.000018899 -0.000013073 0.000032662 -0.000005663 0.000030611 0.000000575 -0.000003299 0.000005303 0.000000798 0.000004666 0.000003837 0.000013952 0.000004472 0.000010536 0.000006746 -0.000013768 -0.000012295 0.000018601 -0.000015676 0.000030261 -0.000073058 0.000037546 0.000009750 -0.000004477 0.000005226 -0.000003170 0.000002062 0.000013879 0.000011083 0.000005085 -0.000025372 -0.000014605 0.000007039 0.000010228 -0.000020929 -0.000034094 0.000010384 0.000023585 0.000002759 -0.000007716 -0.000005111 -0.000000247 0.000007288 0.000002527 0.000010301 -0.000003533 0.000002325 -0.000006404 0.000000841 0.000001588 0.000012949 -0.000009082 0.000004020 -0.000050373 0.000001104 -0.000040114 0.000014591 -0.000004727 0.000009935 0.000004510 -0.000003075 -0.000006107 -0.000008530 -0.000005022 0.000004360 0.000002281 0.000000031 0.000001858 -0.000000796 0.000003163 -0.000001362 -0.000001714 -0.000002270 -0.000009601 0.000003393 -0.000001288 0.000004205 -0.000002651 0.000004700 -0.000005966 -0.000007486 0.000004351 -0.000008570 -0.000003132 -0.000001313 -0.000008022 -0.000001953 -0.000002237 -0.000003933 0.000001353 0.000001756 -0.000001545 -0.000003466 0.000007088 -0.000000476 -0.000003897 -0.000000124 0.000000637 282.14819999999986 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000035335 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H13N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14819999999986 0 1 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2380.inp" -scrdir="/scratch/" chk=000035335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035335 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 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000036 0.057265 0.020694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.289330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1600.4707785390 236 556 236 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.14819999999986 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277895 0.000000 7.881238 5.945199 0.000000 6.277756 7.176354 9.599237 0.000000 4.802516 6.319099 10.031269 2.285861 0.000000 4.231573 2.601919 4.311474 6.383651 6.408027 0.000000 5.624665 3.902480 3.509599 6.966133 7.376999 1.393640 0.000000 8.746623 6.637563 2.317242 10.333706 10.914528 4.756826 3.594702 0.000000 1.287113 1.317939 6.697845 6.063380 5.033583 2.946606 4.340171 7.489387 0.000000 5.026548 6.106666 9.180134 1.295033 1.292862 5.686322 6.487571 9.982857 4.921916 0.000000 3.702620 2.861028 5.342691 5.039384 5.059568 1.374509 2.395098 5.945630 2.545209 4.311842 0.000000 2.375906 2.389190 6.439299 4.792247 4.180879 2.463534 3.734516 7.199377 1.460754 3.769534 1.446777 0.000000 7.832551 5.841663 2.835606 9.080106 9.711799 3.678373 2.389197 1.473546 6.550970 8.750899 4.783152 6.106650 0.000000 6.347654 4.320215 2.870141 8.282770 8.616894 2.306702 1.318761 2.513311 5.074191 7.774561 3.568517 4.770157 1.524021 0.000000 4.840345 4.290971 5.713927 4.164710 4.809061 2.442762 2.801832 6.236425 3.826128 3.774917 1.435057 2.464810 4.981954 4.119487 0.000000 2.734641 3.644158 7.596906 3.633331 2.769086 3.749018 4.884285 8.419206 2.446371 2.476802 2.489412 1.412264 7.271233 6.031961 2.840994 0.000000 4.133395 4.809508 7.815022 2.369321 2.376132 4.213681 5.050722 8.576023 3.734355 1.472689 2.839183 2.423205 7.354849 6.323371 2.433792 1.398827 0.000000 5.018054 5.081356 6.972456 2.774340 3.663609 3.714163 4.192622 7.591367 4.287543 2.502173 2.462539 2.827866 6.335432 5.510145 1.390805 2.462605 1.425000 0.000000 6.102982 3.862212 3.250496 9.184581 9.176814 2.818474 2.518414 3.025668 4.925174 8.502646 4.191709 5.065446 2.633077 1.512416 5.113297 6.449681 7.030046 6.465745 0.000000 8.745334 6.676677 1.268250 10.492329 10.995493 4.990353 4.001809 1.389134 7.531117 10.107451 6.137350 7.304042 2.503639 3.052933 6.485157 8.512557 8.716483 7.800631 3.356830 0.000000 10.049981 7.949378 2.455135 11.952252 12.446719 6.463123 5.520002 2.470481 8.875751 11.574223 7.625175 8.742955 3.859505 4.512168 7.990046 9.962937 10.193709 9.288850 4.564363 1.524624 0.000000 8.246938 6.264595 3.893262 9.467523 10.120375 4.185244 2.964988 2.084656 6.983336 9.158434 5.260761 6.558572 1.108231 2.158173 5.437611 7.708003 7.781089 6.759833 3.049727 3.375858 4.548921 0.000000 8.045721 6.238658 3.020976 8.513526 9.371724 3.816660 2.427927 2.141224 6.760681 8.321852 4.679981 6.091779 1.105406 2.134423 4.567372 7.113546 6.996227 5.841775 3.510550 2.902391 4.260296 1.789072 0.000000 5.804730 4.944330 5.198717 4.842394 5.788355 2.645445 2.417160 5.532371 4.700891 4.670170 2.163688 3.443075 4.256765 3.685168 1.091205 3.931862 3.436687 2.171108 4.918641 5.861002 7.357875 4.709776 3.684071 0.000000 2.378042 3.952905 8.466436 3.985709 2.450750 4.634626 5.858896 9.354958 2.639844 2.701431 3.477843 2.175081 8.245056 6.940666 3.933878 1.092886 2.173297 3.456234 7.202108 9.406873 10.826853 8.672571 8.146012 5.024736 0.000000 3.767379 1.769077 4.491658 7.046567 6.760854 1.039931 2.162433 4.996800 2.513721 6.208501 2.048829 2.596565 4.105533 2.595340 3.353553 4.001904 4.755998 4.509685 2.497125 5.150939 6.531691 4.582551 4.470196 3.673926 4.708291 0.000000 6.075498 6.160995 7.491141 2.425609 3.980779 4.611136 4.853945 8.045287 5.379345 2.696548 3.461736 3.920357 6.783155 6.162029 2.171807 3.438063 2.175189 1.093039 7.260876 8.281501 9.747749 7.179219 6.141991 2.532706 4.340477 5.483295 0.000000 7.123691 4.858127 3.354529 10.223977 10.268948 3.891465 3.395908 2.632787 5.978899 9.576131 5.265425 6.162163 2.686716 2.163324 6.111446 7.545900 8.103842 7.482901 1.100690 3.071270 4.027265 2.941670 3.729882 5.810181 8.295123 3.589391 8.229082 0.000000 5.544967 3.324968 4.333169 9.051600 8.869112 2.774629 2.852676 3.992418 4.434115 8.286096 4.062318 4.739309 3.396765 2.183170 5.129595 6.129196 6.830540 6.414882 1.107810 4.452480 5.632429 3.552544 4.245906 5.096725 6.798789 2.241678 7.280490 1.790292 0.000000 5.774126 3.553045 2.969141 9.193071 9.048746 2.920773 2.907489 3.498944 4.655947 8.447217 4.215928 4.931272 3.337388 2.164127 5.242360 6.315581 6.990029 6.540076 1.107033 3.379708 4.497178 3.975685 4.074186 5.165118 6.999135 2.424688 7.385136 1.778915 1.789823 0.000000 9.608275 7.460336 3.221756 11.195538 11.817775 5.635649 4.459012 1.020252 8.356103 10.872251 6.838741 8.095690 2.154784 3.339618 7.106278 9.323318 9.469382 8.457816 3.705020 2.086746 2.598125 2.298827 2.806004 6.362713 10.259871 5.845246 8.876202 3.074521 4.570513 4.277849 0.000000 10.627500 8.623268 2.785232 12.101063 12.719493 7.019046 6.040174 3.181964 9.456151 11.807285 8.071413 9.217007 4.463214 5.191725 8.294785 10.356498 10.483290 9.525622 5.436725 2.152926 1.103822 5.220506 4.616713 7.613043 11.242016 7.185423 9.895199 5.018405 6.531796 5.303224 3.338722 0.000000 9.925297 7.822169 2.754862 12.333859 12.645972 6.673413 5.919717 3.213709 8.819273 11.859961 7.863862 8.850953 4.534316 4.888112 8.387735 10.106959 10.467461 9.683277 4.627213 2.156011 1.103274 5.244671 5.048659 7.873280 10.895991 6.582808 10.229470 4.069909 5.656771 4.357108 3.404074 1.774768 0.000000 10.738614 8.571822 3.370585 12.648087 13.186315 7.053312 6.031626 2.586242 9.545814 12.289808 8.266210 9.423491 4.057906 4.920602 8.616797 10.671306 10.892373 9.945554 4.938791 2.212617 1.103668 4.502725 4.547553 7.931451 11.552418 7.119448 10.384160 4.213082 5.935032 5.066340 2.265239 1.794622 1.796216 0.000000 C11H13N5O5 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 0 282.14819999999986 AuxInfo=1/0/N:19,21,18,15,16,13,14,20,17,11,12,8,7,6,10,9,3,4,5,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1,19.1,20.1,21.1/rA:34O1O1O1O1O1NN2NNNC3C3CC3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;;;s6;;s1s2;s4s5;s6;s9s11;s8;s7s13;s11;s12;s10s16;s15s17;s14;s3s8;s20;s13;s13;s15;s16;s6;s18;s19;s19;s19;s8;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6016243 0.1217310 0.1074283 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 60511 LenC2= 9421 LenP2D= 29985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.28D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1074.73369032722 -1074.83964027651 -0.105949949287 -1072.08379678425 2.755843492262 -1074.93788331468 -2.854086530429 -1074.70618720062 0.231696114058 -1075.32726537140 -0.621078170780 -1075.32617892052 0.001086450875 -1075.37005966817 -0.043880747651 -1075.37271061941 -0.002650951241 -1075.37631890171 -0.003608282293 -1075.37694923123 -0.000630329525 -1075.37696383401 -0.000014602777 -1075.37697363851 -0.000009804499 -1075.37694608481 0.000027553702 -1075.37691696739 0.000029117419 -1075.37694790331 -0.000030935923 -1075.37694946795 -0.000001564635 -1075.37694964878 -0.000000180835 -1075.37694971684 -0.000000068061 -1075.37694972737 -0.000000010526 -1075.37694973020 -0.000000002835 -1075.37694973064 -0.000000000437 -1075.37694973066 -0.000000000019 -1075.37694973065 0.000000000007 -1075.37694973 24 1.070730533734e+03 -5.715534950697e+03 1.968956688694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728732. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.68D+03 3.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.18D+03 8.01D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.64D+00 1.70D-01. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.48D-03 4.60D-03. 83 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.58D-07 6.30D-05. 22 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 5.42D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.04D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.396 -14.223 198.923 23.758 9.521 105.541 795.969 -13.171 514.528 98.530 41.450 193.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2508.600S Fri May 5 17:30:41 2017 -18.81127 -18.81022 -18.79714 -18.79682 -18.75263 -14.22228 -14.20913 -14.08762 -14.05800 -14.05592 -10.02399 -10.00756 -9.99604 -9.98221 -9.98101 -9.97223 -9.95755 -9.95236 -9.94242 -9.92384 -9.92250 -1.11689 -1.10587 -0.97200 -0.96732 -0.95784 -0.95051 -0.87177 -0.85193 -0.81356 -0.77191 -0.73770 -0.71514 -0.69080 -0.67057 -0.66366 -0.63808 -0.60346 -0.56787 -0.55923 -0.54115 -0.51754 -0.49718 -0.48650 -0.48020 -0.47943 -0.47501 -0.47099 -0.46667 -0.44431 -0.43852 -0.42754 -0.42586 -0.42271 -0.41941 -0.40881 -0.39864 -0.39580 -0.38711 -0.37623 -0.36451 -0.35895 -0.35638 -0.34940 -0.33008 -0.28842 -0.28196 -0.28023 -0.27515 -0.26379 -0.26172 -0.25496 -0.24672 -0.24334 -0.23604 -0.22949 -0.21197 -0.14919 -0.13537 -0.07635 -0.05844 -0.04506 -0.03366 0.02366 0.03502 0.05074 0.06576 0.07244 0.07565 0.08457 0.08985 0.10158 0.11016 0.11617 0.12166 0.13071 0.13132 0.13896 0.14183 0.14524 0.14989 0.15179 0.16078 0.16389 0.16546 0.17574 0.17924 0.18565 0.19910 0.20710 0.21151 0.22734 0.22891 0.23799 0.24310 0.25297 0.26686 0.27591 0.28103 0.28899 0.29212 0.29589 0.29968 0.30225 0.31485 0.32041 0.33343 0.33649 0.34470 0.35666 0.35714 0.36566 0.36780 0.37030 0.37506 0.38069 0.39021 0.40702 0.41538 0.42314 0.43628 0.44960 0.45575 0.46795 0.47037 0.48472 0.48805 0.50236 0.50874 0.52950 0.54261 0.54606 0.55636 0.56012 0.57049 0.58238 0.58814 0.59917 0.60611 0.60996 0.62124 0.62651 0.65582 0.66823 0.67221 0.67783 0.68550 0.69890 0.72358 0.74005 0.74343 0.77099 0.79863 0.80036 0.80910 0.82557 0.83931 0.84764 0.87095 0.88376 0.89349 0.91596 0.92287 0.94138 0.94785 0.96171 0.97477 0.99795 1.01344 1.03814 1.05676 1.06189 1.06487 1.08159 1.08578 1.10945 1.11975 1.13334 1.16620 1.16772 1.23236 1.25712 1.28101 1.33627 1.34983 1.37826 1.38948 1.42702 1.44749 1.50828 1.55861 1.59645 1.68218 1.74112 1.77691 22.21560 22.36440 22.42765 22.52814 22.54881 22.57096 22.59027 22.61050 22.61679 22.67389 22.73168 31.32754 31.35604 31.43563 31.47133 31.51497 41.44814 41.45191 41.53795 41.54506 41.56859 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 O O O O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.189712 -0.271488 -0.254261 -0.213626 -0.208223 -0.431639 -0.023688 -0.376345 0.023236 0.015462 0.305199 0.261106 -0.472748 0.222185 -0.293853 -0.498406 0.445925 -0.369051 -0.792078 0.274738 -0.770428 0.229397 0.272409 0.298254 0.335138 0.380334 0.291729 0.247832 0.243561 0.279382 0.307105 0.260449 0.259477 0.212626 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 O O O O O N N N N N C C C C C C C C C C C -0.189712 -0.271488 -0.254261 -0.213626 -0.208223 -0.051305 -0.023688 -0.069240 0.023236 0.015462 0.305199 0.261106 0.029058 0.222185 0.004401 -0.163268 0.445925 -0.077322 -0.021302 0.274738 -0.037876 0.00000 -4.70816398e+00 -6.46914199e-01 -1.62402754e+00 3.77396396e+02 -1.42232234e+01 1.98922827e+02 2.37577645e+01 9.52100883e+00 1.05541431e+02 -1.2824 0.0009 0.0010 0.0010 4.1979 5.9137 20.9545 31.5954 48.5055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9471 31.4193 48.5010 55.1516 64.1745 69.0575 69.8938 80.5950 108.7749 140.6368 158.0432 163.8391 174.0679 202.6984 223.6098 237.7491 270.1819 302.6544 316.1789 351.9873 361.8663 391.6598 410.2392 440.8005 472.4380 502.7651 513.7959 515.2763 527.4759 566.6918 605.1309 607.5632 640.0288 651.6734 674.6655 702.1093 705.9647 725.0743 753.4002 783.6453 812.9206 847.7343 859.3599 862.3624 891.3176 954.6095 963.6174 980.0413 994.9945 1010.3017 1041.5859 1043.8360 1051.7857 1072.7865 1100.1357 1108.0306 1136.5228 1167.1161 1212.1803 1231.5882 1242.1960 1247.3542 1283.9021 1305.2307 1326.4578 1341.3018 1359.5512 1386.6470 1388.6906 1390.0633 1440.5817 1449.0167 1449.6043 1459.5042 1467.7979 1476.2937 1484.7664 1490.6538 1520.1210 1578.5821 1592.6579 1616.8210 1624.9332 2974.5022 2986.2484 2998.2464 3050.5301 3052.2679 3098.6602 3102.6528 3109.6977 3180.1114 3189.3599 3201.5764 3238.3265 3563.1384 5.7956 6.1022 5.3267 8.5956 7.6120 5.4299 1.2110 5.1332 2.9462 7.6058 5.7447 5.3107 1.2118 5.2548 3.6484 4.4010 3.6998 4.2901 7.8871 3.9934 7.4488 5.7731 5.0843 3.9975 4.8347 6.1671 3.9139 3.7530 1.3753 3.5374 2.7834 4.5950 6.6027 7.8524 9.6438 4.5517 7.7737 4.8165 12.6723 4.3600 1.1910 3.1346 3.1536 1.4728 6.5480 1.5774 1.4062 1.9665 2.1824 1.3172 1.7417 2.1120 1.9962 2.5986 4.1763 3.4507 1.3450 9.4154 4.8290 1.7610 1.7007 1.5576 2.8289 2.4973 1.3410 4.3424 7.1636 3.9660 1.2258 1.2440 1.1922 3.0251 1.1875 1.3508 1.0873 1.0532 2.3919 1.7118 3.3383 4.7611 7.2899 6.2334 7.2978 1.0395 1.0598 1.0362 1.1013 1.0973 1.0987 1.1000 1.0965 1.0896 1.0919 1.0961 1.0789 1.0786 0.0015 0.0035 0.0074 0.0154 0.0185 0.0153 0.0035 0.0196 0.0205 0.0886 0.0845 0.0840 0.0216 0.1272 0.1075 0.1466 0.1591 0.2315 0.4646 0.2915 0.5747 0.5218 0.5041 0.4576 0.6358 0.9185 0.6087 0.5871 0.2255 0.6693 0.6005 0.9994 1.5936 1.9648 2.5863 1.3220 2.2827 1.4919 4.2380 1.5775 0.4637 1.3273 1.3722 0.6453 3.0650 0.8469 0.7693 1.1128 1.2730 0.7921 1.1133 1.3559 1.3011 1.7621 2.9780 2.4961 1.0236 7.5564 4.1806 1.5738 1.5462 1.4278 2.7475 2.5066 1.3902 4.6029 7.8014 4.4930 1.3928 1.4162 1.4577 3.7423 1.4702 1.6953 1.3801 1.3524 3.1068 2.2410 4.5450 6.9902 10.8947 9.6006 11.3530 5.4189 5.5685 5.4881 6.0382 6.0230 6.2158 6.2388 6.2471 6.4921 6.5442 6.6195 6.6663 8.0682 1.1314 1.2768 8.5684 2.3544 2.4896 2.0889 0.9978 1.9757 4.1368 1.3534 4.1477 3.1652 0.7205 17.3473 11.9589 1.7578 1.3313 1.0556 0.2720 2.5755 4.0404 3.5405 6.1977 2.1200 12.5584 17.4760 8.4552 7.4386 87.2520 37.9629 1.3402 1.2439 3.7614 16.3471 8.7343 1.2116 8.3226 1.4648 9.9326 1.1116 88.2531 2.0053 18.6390 22.3293 4.0848 3.8141 24.2121 5.5930 8.6017 0.0463 19.6808 2.1699 21.1339 41.9623 54.8595 6.9070 47.6025 375.5633 454.4288 149.5719 21.7140 40.0094 73.2624 136.9963 54.7593 194.5393 66.8403 29.4117 40.4581 43.8498 18.6273 8.2312 13.4899 23.7408 52.9304 28.2358 78.3271 135.1036 56.5674 61.0318 77.3076 171.9986 450.8442 8.2538 22.1409 14.0071 8.9170 7.4188 10.5170 16.4877 16.6507 3.1431 19.8210 0.0225 68.4474 19.5408 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 0.01 -0.06 0.03 0.05 -0.09 0.16 -0.17 -0.01 -0.10 -0.05 0.13 -0.06 -0.07 0.13 -0.01 0.07 -0.09 -0.02 0.09 -0.12 0.01 0.03 0.03 0.02 0.03 -0.07 -0.07 -0.05 0.10 -0.02 0.05 -0.07 -0.01 0.02 -0.04 -0.03 0.12 -0.09 -0.02 0.09 -0.06 -0.05 0.04 -0.05 -0.02 -0.01 0.01 -0.05 -0.01 0.03 -0.06 0.01 0.00 -0.03 0.09 0.05 0.11 -0.11 0.05 0.15 -0.20 0.17 -0.11 0.23 -0.08 0.00 0.09 -0.23 -0.06 0.05 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