Gaussian 09 GINC-KIMIK2031 CBGUSER 000271646 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.1797999999998 0 1 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8084.inp" -scrdir="/scratch/" chk=000271646.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 6 7 8 9 10 11 11 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 12 13 16 36 16 9 10 9 10 21 22 12 13 16 27 14 15 17 19 18 20 21 28 22 29 23 30 24 31 25 26 25 32 26 33 34 35 1.1993 1.2041 1.3694 1.0011 1.2041 1.2195 1.2152 1.2179 1.2245 1.4836 1.4794 1.5442 1.5366 1.5108 1.1293 1.4959 1.4965 1.3976 1.404 1.3965 1.4085 1.4022 1.1024 1.4017 1.0961 1.3979 1.0972 1.3983 1.0982 1.4037 1.4042 1.3965 1.0929 1.3962 1.0928 1.0971 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 5 5 7 6 6 8 12 12 12 13 13 16 1 1 11 2 2 11 12 12 17 13 13 18 3 3 4 14 14 21 15 15 22 14 14 23 15 15 24 9 9 17 10 10 18 19 19 25 20 20 26 21 21 23 22 22 24 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 36 7 21 21 8 22 22 13 16 27 16 27 27 11 14 14 11 15 15 17 19 19 18 20 20 4 11 11 21 28 28 22 29 29 23 30 30 24 31 31 17 25 25 18 26 26 25 32 32 26 33 33 23 34 34 24 35 35 112.6563 125.2768 117.2191 117.5032 125.209 118.18 116.609 111.3363 109.9612 109.1235 111.9372 107.4161 106.8991 122.0687 124.2726 113.6066 121.9344 122.2519 115.8135 119.7991 119.44 120.7282 122.5875 117.8607 119.5386 121.5802 109.0063 129.295 118.5153 121.277 120.2075 119.4294 121.8172 118.7533 119.9035 120.7183 119.3778 120.4823 119.0815 120.4361 119.3569 119.1954 121.4477 118.3746 120.2759 121.3378 120.2735 119.7721 119.9537 120.3629 119.8307 119.8044 119.1277 119.8023 121.0699 118.8167 119.9442 121.2388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 36 36 5 5 7 7 6 6 8 8 13 13 16 16 27 27 12 12 16 16 27 27 12 12 13 13 27 27 1 1 11 11 2 2 11 11 12 12 19 19 12 12 17 17 13 13 20 20 13 13 18 18 14 14 28 28 15 15 29 29 14 14 30 30 15 15 31 31 9 9 17 17 10 10 18 18 19 19 32 32 20 20 33 33 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 21 21 21 21 22 22 22 22 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 4 11 17 25 17 25 18 26 18 26 1 14 1 14 1 14 2 15 2 15 2 15 3 4 3 4 3 4 17 19 17 19 18 20 18 20 21 28 21 28 23 30 23 30 22 29 22 29 24 31 24 31 9 25 9 25 10 26 10 26 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 34 21 34 22 35 22 35 -6.4285 177.1824 177.1824 -2.7588 -3.1524 176.9064 -171.0632 10.1676 9.4297 -169.3395 -20.4284 157.0487 104.2233 -78.2995 -138.8231 38.654 119.2559 -60.8836 -4.2781 175.5824 -121.3285 58.532 156.3834 -19.6411 -79.3119 104.6636 38.049 -137.9756 -99.8524 78.0838 82.7348 -99.3291 167.8756 -13.4509 -11.9844 166.6891 178.6344 -1.2032 0.7253 -179.1123 -178.5829 1.1942 -0.6664 179.1108 176.8297 -3.1193 -1.8224 178.2287 -178.2756 1.6114 0.4398 -179.6732 179.5469 -0.5134 -0.6137 179.3261 -176.7201 2.0355 3.2305 -178.014 0.377 -179.9232 -179.4032 0.2966 0.7893 -179.7208 -179.0961 0.3938 -179.8242 0.2801 0.2359 -179.6597 177.9181 -1.8755 -0.814 179.3924 -0.1632 179.731 -179.8625 0.0317 -0.6021 179.1888 179.9079 -0.3013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 82386 LenC2= 12941 LenP2D= 41032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.78D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00227 0.00500 0.00589 0.00646 0.00723 0.01016 0.01623 0.01634 0.01736 0.01808 0.02015 0.02043 0.02050 0.02057 0.02063 0.02081 0.02087 0.02091 0.02100 0.02105 0.02117 0.02123 0.02140 0.02152 0.02174 0.03397 0.03517 0.04116 0.05024 0.06114 0.06300 0.09207 0.10035 0.15562 0.15620 0.15937 0.15994 0.16002 0.16004 0.16006 0.16028 0.16077 0.17097 0.19442 0.21138 0.21996 0.22006 0.22066 0.23482 0.23509 0.23646 0.24460 0.24833 0.24983 0.25004 0.25013 0.25023 0.25051 0.25104 0.25136 0.25510 0.25842 0.26704 0.28067 0.29220 0.30550 0.30609 0.31076 0.31851 0.33365 0.33776 0.33893 0.33994 0.34013 0.34060 0.34256 0.34475 0.34497 0.34558 0.36219 0.41064 0.41615 0.42010 0.42319 0.44844 0.45126 0.45481 0.45549 0.45599 0.45879 0.46489 0.46939 0.47639 0.50167 0.64985 0.93944 0.95795 0.97038 1.01179 1.02672 1.04159 RFO step: Lambda=-8.73618893D-08. 1 2 3 0.00120273 0.00000101 0.00000000 0.00000077 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.37975 2.37597 2.63533 1.88159 2.35020 2.43562 2.43575 2.43857 2.43983 2.81389 2.81224 2.93201 2.93741 2.89657 2.09067 2.83474 2.83642 2.67519 2.68907 2.67253 2.68847 2.65940 2.06747 2.65984 2.06607 2.66185 2.06871 2.66252 2.06860 2.66617 2.66632 2.66829 2.06745 2.66799 2.06760 2.06601 2.06596 1.92099 2.17044 2.05664 2.05611 2.16912 2.05769 2.05637 1.93360 1.92696 1.92208 1.90668 1.89872 1.87461 2.09605 2.11812 2.06901 2.09956 2.11704 2.06655 2.14103 2.05763 2.08452 2.14367 2.05657 2.08293 2.16224 1.91085 2.21010 2.07229 2.14952 2.06136 2.07461 2.14864 2.05994 2.10696 2.05987 2.11635 2.10733 2.05959 2.11626 2.06817 2.07662 2.13840 2.06771 2.07767 2.13781 2.09874 2.09502 2.08942 2.09968 2.09423 2.08927 2.06545 2.08544 2.13229 2.06402 2.08634 2.13282 -0.07229 3.07083 3.13656 -0.00358 -0.00384 3.13921 3.13419 -0.00608 -0.00674 3.13617 -0.17113 2.96862 1.94346 -1.19997 -2.27250 0.86726 1.90384 -1.24682 -0.22269 2.90985 -2.26413 0.86840 2.73793 -0.40208 -1.41474 1.72844 0.64192 -2.49810 3.08618 -0.05067 -0.05355 3.09278 3.05264 -0.08233 -0.07980 3.06842 -3.13825 0.00734 -0.00147 -3.13907 3.13791 -0.00740 0.00091 3.13877 -3.13513 0.00878 -0.00026 -3.13953 3.13711 -0.00744 0.00190 3.14053 -3.13841 0.00167 -0.00061 3.13947 -3.14114 -0.00092 -0.00174 3.13848 -0.00046 3.14018 -3.13821 0.00244 -0.00239 3.13813 -3.14093 -0.00041 3.13885 -0.00200 -0.00122 3.14111 3.14066 -0.00012 0.00045 -3.14034 0.00059 3.14143 -3.14006 0.00078 0.00121 -3.14121 -3.13931 0.00145 0.00018 -0.00007 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 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0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00006 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00011 -0.00003 0.00013 0.00011 0.00001 -0.00011 -0.00015 0.00007 0.00007 0.00003 0.00008 -0.00012 0.00003 -0.00001 -0.00001 -0.00010 0.00005 0.00004 -0.00007 0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00008 0.00001 0.00006 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00003 -0.00004 -0.00004 0.00008 -0.00004 -0.00003 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00009 -0.00012 -0.00009 -0.00009 -0.00019 -0.00019 -0.00013 -0.00011 -0.00026 -0.00023 0.00093 0.00096 0.00097 0.00101 0.00090 0.00094 -0.00029 -0.00042 -0.00025 -0.00038 -0.00019 -0.00032 0.00142 0.00139 0.00133 0.00130 0.00134 0.00131 -0.00097 -0.00083 -0.00101 -0.00087 -0.00028 -0.00021 -0.00015 -0.00008 0.00016 0.00026 0.00002 0.00012 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0.00003 -0.00016 -0.00009 -0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00008 -0.00004 0.00006 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00012 0.00010 0.00022 0.00013 0.00002 -0.00037 -0.00016 -0.00011 0.00027 -0.00002 0.00008 -0.00006 0.00003 -0.00003 0.00000 -0.00006 0.00006 0.00000 -0.00008 -0.00001 0.00009 -0.00004 -0.00003 0.00008 -0.00008 0.00008 0.00000 0.00000 0.00012 -0.00013 0.00005 -0.00008 0.00003 -0.00004 -0.00005 0.00009 -0.00007 -0.00003 0.00010 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 -0.00006 -0.00002 0.00008 -0.00004 -0.00001 0.00005 -0.00027 -0.00007 0.00013 0.00008 0.00005 0.00000 -0.00007 -0.00005 0.00012 0.00014 0.00036 0.00043 0.00052 0.00058 0.00027 0.00033 -0.00025 -0.00020 -0.00038 -0.00034 -0.00003 0.00002 0.00231 0.00252 0.00231 0.00252 0.00220 0.00242 -0.00021 -0.00021 -0.00028 -0.00027 -0.00063 -0.00067 -0.00068 -0.00071 0.00019 0.00048 0.00019 0.00047 -0.00018 -0.00007 -0.00018 -0.00007 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00008 -0.00012 -0.00007 -0.00039 -0.00034 0.00007 0.00004 0.00009 0.00006 0.00005 0.00003 -0.00007 -0.00008 0.00003 0.00003 0.00006 0.00006 -0.00001 0.00002 -0.00006 -0.00003 -0.00008 -0.00006 -0.00006 -0.00004 0.00007 0.00004 0.00009 0.00006 0.00002 0.00000 0.00002 0.00000 2.37997 2.37589 2.63530 1.88160 2.35025 2.43562 2.43577 2.43862 2.43980 2.81398 2.81232 2.93177 2.93744 2.89664 2.09071 2.83457 2.83633 2.67516 2.68910 2.67257 2.68844 2.65941 2.06743 2.65984 2.06606 2.66185 2.06870 2.66250 2.06861 2.66609 2.66629 2.66835 2.06745 2.66802 2.06760 2.06600 2.06596 1.92094 2.17045 2.05663 2.05611 2.16914 2.05770 2.05635 1.93347 1.92706 1.92230 1.90681 1.89874 1.87424 2.09589 2.11801 2.06928 2.09954 2.11712 2.06648 2.14106 2.05759 2.08452 2.14360 2.05663 2.08293 2.16215 1.91085 2.21018 2.07225 2.14949 2.06144 2.07452 2.14871 2.05995 2.10696 2.05999 2.11623 2.10737 2.05951 2.11629 2.06812 2.07657 2.13850 2.06764 2.07764 2.13791 2.09875 2.09496 2.08947 2.09965 2.09424 2.08929 2.06539 2.08543 2.13237 2.06398 2.08633 2.13287 -0.07256 3.07077 3.13669 -0.00349 -0.00380 3.13920 3.13412 -0.00613 -0.00663 3.13631 -0.17077 2.96905 1.94398 -1.19939 -2.27223 0.86759 1.90359 -1.24702 -0.22307 2.90951 -2.26417 0.86841 2.74024 -0.39956 -1.41243 1.73096 0.64412 -2.49568 3.08597 -0.05088 -0.05383 3.09251 3.05201 -0.08300 -0.08047 3.06770 -3.13806 0.00782 -0.00128 -3.13859 3.13773 -0.00748 0.00073 3.13870 -3.13516 0.00873 -0.00024 -3.13955 3.13710 -0.00748 0.00185 3.14046 -3.13853 0.00160 -0.00101 3.13912 -3.14107 -0.00088 -0.00166 3.13854 -0.00041 3.14021 -3.13827 0.00236 -0.00236 3.13815 -3.14087 -0.00035 3.13884 -0.00198 -0.00128 3.14108 3.14058 -0.00018 0.00039 -3.14037 0.00066 3.14147 -3.13997 0.00083 0.00123 -3.14121 -3.13929 0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000018 0.004943 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374601e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 6 7 8 9 10 11 11 11 11 12 13 14 14 15 15 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 12 13 16 36 16 9 10 9 10 21 22 12 13 16 27 14 15 17 19 18 20 21 28 22 29 23 30 24 31 25 26 25 32 26 33 34 35 1.2593 1.2573 1.3946 0.9957 1.2437 1.2889 1.2889 1.2904 1.2911 1.489 1.4882 1.5516 1.5544 1.5328 1.1063 1.5001 1.501 1.4156 1.423 1.4142 1.4227 1.4073 1.0941 1.4075 1.0933 1.4086 1.0947 1.4089 1.0947 1.4109 1.411 1.412 1.094 1.4118 1.0941 1.0933 1.0933 -DE/DX = 0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 16 5 5 7 6 6 8 12 12 12 13 13 16 1 1 11 2 2 11 12 12 17 13 13 18 3 3 4 14 14 21 15 15 22 14 14 23 15 15 24 9 9 17 10 10 18 19 19 25 20 20 26 21 21 23 22 22 24 3 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 36 7 21 21 8 22 22 13 16 27 16 27 27 11 14 14 11 15 15 17 19 19 18 20 20 4 11 11 21 28 28 22 29 29 23 30 30 24 31 31 17 25 25 18 26 26 25 32 32 26 33 33 23 34 34 24 35 35 110.0649 124.357 117.8366 117.8064 124.2813 117.8972 117.8215 110.7868 110.4068 110.1271 109.2448 108.7885 107.407 120.095 121.3595 118.5454 120.296 121.2976 118.4044 122.6721 117.8933 119.434 122.8231 117.8329 119.343 123.887 109.4838 126.6291 118.7337 123.1584 118.1074 118.8662 123.1077 118.026 120.72 118.0216 121.258 120.741 118.0059 121.253 118.4972 118.9813 122.5215 118.4711 119.0415 122.4873 120.2492 120.0359 119.7149 120.3026 119.9907 119.7066 118.3416 119.4872 122.1713 118.2599 119.5383 122.2018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 36 36 5 5 7 7 6 6 8 8 13 13 16 16 27 27 12 12 16 16 27 27 12 12 13 13 27 27 1 1 11 11 2 2 11 11 12 12 19 19 12 12 17 17 13 13 20 20 13 13 18 18 14 14 28 28 15 15 29 29 14 14 30 30 15 15 31 31 9 9 17 17 10 10 18 18 19 19 32 32 20 20 33 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 21 21 21 21 22 22 22 22 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 4 11 17 25 17 25 18 26 18 26 1 14 1 14 1 14 2 15 2 15 2 15 3 4 3 4 3 4 17 19 17 19 18 20 18 20 21 28 21 28 23 30 23 30 22 29 22 29 24 31 24 31 9 25 9 25 10 26 10 26 25 32 25 32 26 33 26 33 23 34 23 34 24 35 24 35 21 34 21 34 22 35 22 -4.1417 175.9458 179.7116 -0.2049 -0.2203 179.8632 179.5758 -0.3485 -0.3864 179.6893 -9.8051 170.0896 111.352 -68.7533 -130.2044 49.6903 109.0818 -71.4373 -12.7589 166.7219 -129.7254 49.7554 156.8719 -23.0375 -81.0584 99.0322 36.779 -143.1304 176.8249 -2.9033 -3.0684 177.2034 174.9034 -4.7172 -4.5719 175.8074 -179.8086 0.4205 -0.0844 -179.8553 179.7893 -0.4242 0.0519 179.8384 -179.6298 0.5028 -0.0146 -179.8821 179.743 -0.4264 0.1087 179.9393 -179.8177 0.0957 -0.0352 179.8782 -179.9742 -0.0526 -0.0999 179.8216 -0.0264 179.9193 -179.8059 0.1398 -0.1372 179.8014 -179.9622 -0.0236 179.843 -0.1147 -0.07 179.9723 179.9467 -0.0069 0.0255 -179.928 0.0339 179.9904 -179.9119 0.0445 0.0694 -179.9783 -179.8694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.590695 0.000000 4.561842 3.129696 0.000000 3.494671 3.491748 2.247704 0.000000 6.798853 8.989492 7.012748 6.118072 0.000000 6.146310 7.087350 8.282869 8.756325 10.352925 0.000000 5.806311 7.594760 5.599484 4.356379 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6.235501 4.848381 8.966275 5.777366 7.092462 4.668491 7.953561 6.048864 4.677516 7.228114 3.451091 7.642015 6.477659 3.932369 7.172910 2.173431 8.845237 3.419125 8.023195 1.094047 9.539545 2.173050 9.177814 6.233177 5.025075 6.375146 2.524274 9.356255 0.000000 6.023203 4.882664 7.482844 7.986116 12.047912 4.851040 10.571389 5.777100 10.860168 4.668231 6.049373 6.505187 4.677168 7.844164 3.451014 7.185486 8.618662 3.930100 8.558121 2.173335 9.912343 3.418353 9.868317 1.094128 10.501115 2.172885 6.216632 8.405297 5.022050 8.202879 2.523813 10.513202 0.000000 6.159884 8.684110 7.243144 6.416767 2.430119 9.626801 3.973929 7.453937 2.693457 8.542394 6.363159 5.438798 7.815993 3.939636 8.359796 6.522890 3.448557 7.794663 3.449520 9.726131 2.168951 8.741156 2.198390 10.489472 1.093283 10.055322 6.217606 4.316481 6.799244 4.370220 10.271861 2.536545 11.546048 0.000000 6.240737 6.158805 8.080993 8.702185 11.323919 2.433754 10.060979 3.976258 10.253744 2.695174 6.366136 6.582739 5.441296 7.599554 3.941322 7.775451 8.263852 3.448915 8.189715 3.450379 9.367179 2.169560 9.310564 2.198545 9.866304 1.093261 6.199430 8.143003 4.315740 7.931840 4.370720 9.901121 2.536775 10.810746 0.000000 5.396702 3.785012 0.995696 2.432558 6.975918 9.350939 5.034056 7.801078 5.789651 8.126752 3.272593 4.469318 3.923626 4.921895 5.254484 1.972047 4.524775 5.893357 6.223424 6.197172 5.586369 7.233588 7.029190 7.491105 6.766925 7.960540 3.428685 3.714674 5.607513 6.754294 6.072358 8.052838 8.283481 7.621773 9.019132 0.000000 0.2777329 0.1242610 0.1027242 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= 267 267 267 267 267 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 15576 NPrTT= 82386 LenC2= 12819 LenP2D= 40332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 269 269 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1324.48994752770 -1323.72923464193 0.760712885776 -1322.39758385306 1.331650788871 -1324.84155493442 -2.443971081360 -1325.07411621718 -0.232561282765 -1324.99417582213 0.079940395047 -1325.14177963221 -0.147603810073 -1325.18828426868 -0.046504636471 -1325.18844482035 -0.000160551669 -1325.18923882711 -0.000794006760 -1325.18941573871 -0.000176911603 -1325.18942524821 -0.000009509496 -1325.18953688552 -0.000111637312 -1325.18953486729 0.000002018230 -1325.18953734419 -0.000002476898 -1325.18953752294 -0.000000178758 -1325.18953763671 -0.000000113766 -1325.18953766220 -0.000000025493 -1325.18953766402 -0.000000001813 -1325.18953766408 -0.000000000060 -1325.18953766406 0.000000000019 -1325.18953766 21 1.321342476077e+03 -7.614452785790e+03 2.711145570476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16121535e+00 4.67762358e-01 -9.25642328e-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 35 36 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.037042798 -0.016543120 0.070450647 0.021159489 -0.075654885 -0.010242844 0.005906163 -0.003053152 -0.028576611 -0.037810404 -0.034180884 0.047881310 -0.070698028 0.065800495 -0.001711414 0.072817923 0.064613538 0.012809595 -0.010311894 -0.097137602 -0.003263420 -0.091000288 0.020777680 -0.009437714 0.066009488 0.025753364 0.004261129 0.014338885 -0.069324328 -0.003480290 0.001365815 0.013398032 -0.009614767 -0.030407322 0.015307779 -0.064192858 -0.017606202 0.063960277 0.007006526 0.000388467 -0.002065028 0.005501955 0.000858963 -0.006642584 0.000292880 0.024546205 0.025622907 -0.033920624 -0.011022553 -0.014221079 -0.002016612 -0.008236852 0.009978634 -0.001218390 0.012609624 0.005848456 0.000732330 0.004962051 -0.011257289 -0.000263381 0.011530933 0.005145537 0.001092512 0.002555261 -0.012667937 -0.000856502 0.001406218 0.010584770 -0.000160382 0.009078462 -0.006578501 0.001949550 -0.014944035 0.005953285 -0.001170805 0.005361256 0.015717149 0.001983012 -0.001913257 -0.009542610 0.009182719 -0.000094429 0.005685812 0.000292505 0.003124671 0.000564230 0.001020329 -0.001509086 0.000090039 0.000642705 -0.002083757 0.001895024 -0.000264866 0.000218158 0.000798812 -0.000025900 0.000874863 0.000008944 0.000575175 0.001106202 -0.002413957 0.000123901 -0.001995816 -0.000341966 -0.000523209 0.002372028 0.004120161 0.005141807 0.097137602 0.027346849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1325.23852109664 -1325.23862601694 -0.000104920293 -1325.23863926058 -0.000013243649 -1325.23862755210 0.000011708488 -1325.23864005475 -0.000012502658 -1325.23864040486 -0.000000350103 -1325.23864070827 -0.000000303412 -1325.23864075391 -0.000000045636 -1325.23864075527 -0.000000001368 -1325.23864075543 -0.000000000156 -1325.23864075551 -0.000000000080 -1325.23864075558 -0.000000000074 -1325.23864076 12 1.319472253205e+03 -7.511136416977e+03 2.660966364882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188532. IVT= 257182 IEndB= 257182 NGot= 939524096 MDV= 165429445 LenX= 165429445 LenY= 165350604 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838444 -18.820537 -18.820478 -18.820283 -18.820139 -18.800275 -18.796765 -18.796149 -14.231029 -14.230939 -10.072233 -10.039232 -10.036529 -10.001770 -10.000753 -9.973053 -9.970532 -9.969211 -9.968624 -9.967820 -9.966544 -9.965209 -9.959756 -9.958553 -9.957894 -9.957228 -1.130239 -1.129981 -1.047032 -1.000885 -0.992991 -0.975351 -0.975019 -0.968594 -0.845512 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13256 0.85908 0.97964 0.87317 1.16982 1.07912 1.10976 0.33313 0.36996 0.26712 1.13256 0.85909 0.98060 0.86992 1.33871 1.07624 0.94458 0.41548 0.21530 0.33369 1.13237 0.85935 0.95559 0.88755 1.22688 1.12177 1.09642 0.45681 0.34194 0.32340 1.13256 0.85910 0.98095 0.85407 1.05274 1.15474 1.16170 0.31697 0.34946 0.32621 1.13277 0.85881 0.99285 0.93141 0.93148 1.01557 1.33606 0.23026 0.32491 0.43833 1.13277 0.85881 0.99271 0.93139 1.06993 1.16402 1.04943 0.28677 0.33875 0.36902 1.13277 0.85881 0.99246 0.93029 1.25332 1.01808 1.01289 0.40535 0.32710 0.26655 1.13277 0.85882 0.99209 0.93006 0.90798 1.32998 1.04694 0.20136 0.43204 0.36885 1.15966 0.83046 0.89453 0.64945 0.96839 0.95501 0.98457 0.14450 0.22860 0.16281 1.15967 0.83046 0.89455 0.64959 0.94459 1.00047 0.96261 0.05452 0.17703 0.30455 1.17422 0.81383 0.71781 0.71454 0.87102 0.88452 0.92243 0.10095 0.11405 0.10539 1.17463 0.81369 0.78861 0.39356 0.86292 0.75553 0.83751 0.05152 0.14933 0.05965 1.17463 0.81362 0.78998 0.38635 0.90613 0.86942 0.67620 0.06860 0.03373 0.16610 1.17435 0.81382 0.75368 0.47137 0.87565 0.82641 0.90797 -0.07962 0.12611 -0.24771 1.17436 0.81382 0.75480 0.46233 0.91299 0.90268 0.79241 -0.16180 -0.25315 0.20008 1.17464 0.81384 0.80289 0.23817 0.79657 0.83844 0.79296 0.16433 0.14065 0.07362 1.17435 0.81386 0.75277 0.61600 0.87667 0.80235 0.94186 0.10761 0.16195 0.18975 1.17435 0.81384 0.75266 0.61077 0.95685 0.91621 0.74785 0.16212 0.12256 0.19706 1.17443 0.81396 0.75990 0.58014 0.89778 0.77011 0.92583 0.12873 0.15155 0.15803 1.17443 0.81396 0.75961 0.58072 0.91243 0.96264 0.71886 0.05855 0.18299 0.19817 1.17438 0.81385 0.76459 0.39221 0.86903 0.87976 0.82596 -0.05711 0.07712 -0.08587 1.17438 0.81386 0.76481 0.38790 0.95234 0.78294 0.83974 -0.22224 -0.04960 0.20871 1.17440 0.81411 0.75630 0.54252 0.88014 0.80996 0.92016 0.00234 0.18450 0.10531 1.17440 0.81410 0.75572 0.54495 0.95176 0.90231 0.75628 0.11944 -0.04783 0.22228 1.17441 0.81398 0.75976 0.58041 0.92406 0.79100 0.88706 0.16333 0.18150 0.08082 1.17441 0.81398 0.75891 0.58324 0.92953 0.94161 0.73194 0.11825 0.11380 0.19608 0.50316 0.20867 0.50742 0.19364 0.50841 0.20648 0.50755 0.20300 0.50765 0.20261 0.51245 0.23595 0.51265 0.23678 0.50510 0.19929 0.50534 0.20001 0.46883 0.13488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.173357 -0.166179 -0.402087 -0.188510 -0.192455 -0.193605 -0.197612 -0.200894 0.022017 0.021975 -0.418747 0.113053 0.115251 0.377949 0.401471 0.163882 -0.437174 -0.454269 -0.360461 -0.362361 0.346076 0.347163 -0.189739 -0.193406 -0.356332 -0.361758 0.288170 0.298935 0.285117 0.289449 0.289731 0.251598 0.250564 0.295612 0.294648 0.396285 0.00000 8.95530619e-01 -3.16763693e-01 6.55847532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2762 -0.8051 1.6670 2.9340 -140.5370 -165.7237 -151.7170 -8.8510 -14.8191 19.9269 12.1222 -13.0645 0.9423 -8.8510 -14.8191 19.9269 220.8401 -80.5374 65.2941 -79.7648 -47.9145 103.6013 -13.0162 3.0485 5.6580 -27.9987 -8681.7301 -3375.6479 -1301.7711 -149.1323 -188.1251 -191.8342 342.6164 76.5087 130.9303 -2149.1138 -1811.6944 -707.4695 208.8230 171.4031 -45.4814 0 -1325.2386408 7.237E-9 3.603E-5 9.0125728,-9.7131171,0.7005443,-6.5804734,-11.0176541,14.8151451 C01 [X(C16H10N2O8)] 0.8955306 -0.3167637 0.6558475 @ 0.000110925 0.000007165 0.000148150 -0.000018796 0.000066115 -0.000018640 -0.000003832 -0.000005583 0.000004420 -0.000027566 -0.000006152 0.000007187 0.000007925 0.000000484 0.000005881 0.000015021 0.000007247 -0.000000448 0.000012752 -0.000016155 -0.000020032 0.000021302 -0.000012166 0.000007953 -0.000025812 0.000011109 0.000015089 -0.000039915 -0.000001127 -0.000019498 0.000007610 0.000053611 0.000100387 -0.000120067 -0.000007876 -0.000230561 0.000044517 -0.000049633 0.000013350 0.000026021 -0.000017342 0.000001476 -0.000001676 -0.000034361 0.000011118 0.000013532 0.000002305 -0.000020926 0.000006915 0.000009933 -0.000014342 -0.000028071 0.000007299 -0.000010809 0.000015524 -0.000014567 0.000006580 0.000000873 0.000023047 -0.000003441 -0.000003443 0.000012159 0.000034983 0.000015531 -0.000008880 0.000003632 0.000004796 0.000006508 0.000008552 -0.000001288 -0.000011507 0.000000519 -0.000008283 -0.000006604 -0.000025138 -0.000002988 0.000010552 -0.000001945 -0.000010551 -0.000014768 -0.000016705 -0.000002714 -0.000016992 0.000015625 0.000003294 0.000001267 -0.000004155 -0.000010973 0.000009937 0.000006717 -0.000003404 -0.000003121 0.000003620 0.000006894 -0.000001386 0.000002497 -0.000001209 0.000000442 -0.000001386 -0.000001044 -0.000000139 -0.000007155 -0.000002833 0.000002410 -0.000006223 0.000001032 -0.000003232 0.000003667 348.1797999999998 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271646 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H10N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.1797999999998 0 1 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9352.inp" -scrdir="/scratch/" chk=000271646-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 000271646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000044 0.078847 0.028597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.740686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2205.4592004110 280 664 280 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.501066 0.000000 4.675584 3.195767 0.000000 3.602954 3.340392 2.329275 0.000000 7.217301 8.920743 6.717808 6.554062 0.000000 6.436948 7.215392 8.358085 9.014135 10.099135 0.000000 6.383859 7.283006 4.752791 5.203346 2.281158 9.110980 0.000000 5.146476 6.379332 6.815400 7.421711 7.819406 2.281011 6.891294 0.000000 6.162365 7.663218 5.468397 5.420415 1.288874 9.190143 1.290436 6.924087 0.000000 5.314042 6.158846 7.131440 7.762356 8.974237 1.288943 7.917610 1.291101 8.011495 0.000000 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4.343983 1.414243 4.492697 4.906826 0.000000 2.827644 5.896473 5.636791 4.395781 5.015037 7.579445 5.012732 5.727118 4.280527 6.443576 3.913493 2.504475 5.055878 1.422995 5.541435 4.482071 2.451300 5.222708 0.000000 4.194527 2.825964 5.383553 5.826870 10.146855 5.015968 8.620135 5.010762 8.924698 4.279089 3.914107 4.508707 2.504180 5.905162 1.422676 5.014084 6.635385 2.448675 6.768031 0.000000 4.837342 6.801679 5.140443 4.663785 2.381343 8.420083 2.382269 6.205735 1.489046 7.220723 4.418359 3.828201 5.934181 2.428998 6.578185 4.543788 1.407295 6.119050 2.791486 7.983738 0.000000 4.517938 4.835689 6.255982 6.855707 9.179030 2.381389 7.914450 2.382247 8.091649 1.488175 4.421027 4.619046 3.830473 5.532369 2.429649 5.895388 6.110577 1.407528 6.237229 2.790923 7.216557 0.000000 4.235883 7.204095 6.524290 5.338134 4.187138 8.423127 4.805830 6.444150 3.785981 7.329242 5.083715 3.811199 6.351568 2.461083 6.833540 5.491116 2.838328 6.383681 1.408591 8.102602 2.423999 7.332777 0.000000 5.134424 4.234217 6.637660 7.159524 10.965192 4.188581 9.510835 4.804768 9.783935 3.784901 5.084843 5.528051 3.811739 6.824525 2.461371 6.309268 7.564479 2.835985 7.574088 1.408948 8.845364 2.422902 8.862176 0.000000 5.084580 7.610285 6.327935 5.465335 2.776102 8.826543 3.652687 6.674085 2.498732 7.696723 5.303350 4.345646 6.738551 2.846832 7.296572 5.531137 2.471020 6.786760 2.445764 8.656569 1.410875 7.785001 1.412000 9.450624 0.000000 5.285768 5.083680 7.027760 7.620571 10.539157 2.777807 9.209761 3.653360 9.424895 2.498817 5.306269 5.589273 4.348155 6.679764 2.848531 6.698032 7.352609 2.470893 7.354213 2.446591 8.520159 1.410959 8.530269 1.411841 9.073312 0.000000 3.209354 3.194682 2.458337 3.253689 6.126042 6.103913 4.446446 4.420795 4.857177 4.833313 1.106337 2.193772 2.178974 2.839362 2.818262 2.141979 2.821871 2.797964 4.206647 4.189253 4.171132 4.149440 5.212011 5.194034 5.212333 5.193538 0.000000 4.094400 5.037883 3.117084 3.332063 3.935714 7.564876 2.384211 5.479819 2.655504 6.291629 2.689523 2.845066 4.207693 2.212525 4.984555 2.768065 1.094056 4.738041 3.465136 6.383979 2.151322 5.990558 3.931087 7.358358 3.439714 7.204276 2.261163 0.000000 3.257587 4.091731 4.618466 5.142552 7.116704 3.933425 5.825195 2.381701 5.987599 2.652963 2.692221 2.868620 2.846094 3.568697 2.210106 4.175016 3.982545 1.093320 4.491997 3.461886 5.123230 2.150031 5.536927 3.927975 5.820132 3.438417 2.234383 3.850299 0.000000 2.463013 5.845732 6.150363 4.733317 6.091486 7.498792 6.077810 5.888571 5.374910 6.435787 4.206520 2.663450 5.073409 2.164952 5.453582 4.886600 3.430668 5.225346 1.094715 6.532792 3.885920 6.143646 2.186961 7.285624 3.445492 7.125854 4.673815 4.362121 4.675226 0.000000 4.533070 2.461798 5.382039 5.723746 10.678639 6.092454 9.093602 6.075674 9.434216 5.373415 4.206632 4.893937 2.662064 6.363505 2.164444 5.033844 7.110286 3.428147 7.242175 1.094656 8.494541 3.885312 8.613172 2.187182 9.186065 3.446008 4.659739 6.824782 4.359028 6.970244 0.000000 4.884932 8.055843 7.566112 6.235501 4.848381 8.966276 5.777366 7.092461 4.668491 7.953560 6.048864 4.677516 7.228115 3.451091 7.642014 6.477659 3.932368 7.172911 2.173431 8.845238 3.419125 8.023195 1.094047 9.539545 2.173050 9.177814 6.233177 5.025075 6.375146 2.524274 9.356255 0.000000 6.023203 4.882664 7.482845 7.986116 12.047912 4.851041 10.571389 5.777101 10.860167 4.668232 6.049373 6.505188 4.677168 7.844164 3.451014 7.185486 8.618662 3.930100 8.558121 2.173336 9.912343 3.418353 9.868317 1.094128 10.501116 2.172885 6.216632 8.405297 5.022050 8.202880 2.523813 10.513203 0.000000 6.159883 8.684110 7.243144 6.416766 2.430118 9.626801 3.973929 7.453936 2.693457 8.542393 6.363159 5.438797 7.815993 3.939636 8.359795 6.522890 3.448556 7.794663 3.449520 9.726131 2.168950 8.741156 2.198390 10.489471 1.093283 10.055322 6.217606 4.316481 6.799244 4.370220 10.271861 2.536544 11.546048 0.000000 6.240737 6.158805 8.080993 8.702185 11.323919 2.433754 10.060979 3.976258 10.253744 2.695175 6.366137 6.582740 5.441296 7.599554 3.941322 7.775452 8.263852 3.448915 8.189714 3.450379 9.367179 2.169561 9.310564 2.198545 9.866304 1.093261 6.199430 8.143003 4.315740 7.931841 4.370720 9.901121 2.536775 10.810747 0.000000 5.396702 3.785012 0.995695 2.432559 6.975918 9.350939 5.034055 7.801077 5.789651 8.126752 3.272592 4.469318 3.923626 4.921895 5.254484 1.972047 4.524775 5.893357 6.223424 6.197171 5.586369 7.233587 7.029190 7.491105 6.766925 7.960540 3.428685 3.714674 5.607512 6.754294 6.072358 8.052838 8.283480 7.621773 9.019132 0.000000 C16H10N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.1797999999998 AuxInfo=1/0/N:23,24,19,20,25,26,17,18,14,15,21,22,11,12,13,16,9,10,1,2,3,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)(19,20)(23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19.1,20.1,22.1,23.1,24.1,25.1,26.1/rA:36O1O1OO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s1s11;s2s11;s12;s13;s3s4s11;s14;s15;s14;s15;s9s17;s10s18;s19;s20;s21s23;s22s24;s11;s17;s18;s19;s20;s23;s24;s25;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2777330 0.1242611 0.1027242 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= 15576 NPrTT= 82386 LenC2= 12819 LenP2D= 40332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.43D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 269 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1324.48614452882 -1324.42920592657 0.056938602248 -1315.03380036881 9.395405557765 -1324.33907213959 -9.305271770781 -1325.01319889313 -0.674126753538 -1324.77602927824 0.237169614885 -1325.06669974772 -0.290670469484 -1325.11419080720 -0.047491059474 -1325.23349552762 -0.119304720426 -1325.23608540717 -0.002589879548 -1325.23756635216 -0.001480944983 -1325.23850653714 -0.000940184985 -1325.23861284747 -0.000106310325 -1325.23862388470 -0.000011037236 -1325.23864025592 -0.000016371216 -1325.23858192103 0.000058334889 -1325.23864530973 -0.000063388703 -1325.23864842542 -0.000003115685 -1325.23864866033 -0.000000234917 -1325.23864881824 -0.000000157905 -1325.23864885400 -0.000000035760 -1325.23864885504 -0.000000001037 -1325.23864885553 -0.000000000497 -1325.23864885564 -0.000000000106 -1325.23864885568 -0.000000000043 -1325.23864886 25 1.319472128926e+03 -7.511136190379e+03 2.660966212187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785188988. IVT= 257638 IEndB= 257638 NGot= 939524096 MDV= 165428989 LenX= 165428989 LenY= 165350148 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= 39340 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784942318. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 7.40D+02 1.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.20D+03 8.43D+00. 108 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.96D+00 9.83D-02. 108 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.91D-03 4.63D-03. 101 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 7.47D-07 7.36D-05. 31 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 8.24D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.16D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.807 -20.615 216.602 -18.235 -4.059 166.633 584.360 -69.245 469.515 -46.064 -8.066 375.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4163.399S 2018-03-15T17:37:25.000+01:00 -18.83845 -18.82054 -18.82048 -18.82028 -18.82014 -18.80028 -18.79677 -18.79615 -14.23103 -14.23094 -10.07224 -10.03924 -10.03653 -10.00177 -10.00076 -9.97306 -9.97054 -9.96921 -9.96862 -9.96782 -9.96655 -9.96521 -9.95976 -9.95855 -9.95789 -9.95723 -1.13024 -1.12998 -1.04703 -1.00089 -0.99299 -0.97535 -0.97502 -0.96860 -0.84551 -0.84410 -0.77880 -0.76816 -0.76239 -0.74280 -0.73162 -0.66756 -0.66660 -0.63677 -0.63301 -0.60428 -0.58927 -0.56802 -0.53718 -0.53033 -0.51491 -0.50022 -0.49228 -0.48852 -0.48845 -0.48415 -0.48276 -0.47829 -0.47314 -0.46251 -0.45965 -0.44428 -0.44335 -0.43696 -0.43297 -0.42979 -0.41300 -0.40826 -0.39949 -0.39206 -0.38148 -0.37111 -0.36988 -0.36695 -0.36399 -0.35912 -0.35544 -0.35443 -0.30417 -0.29010 -0.28959 -0.28376 -0.28222 -0.28127 -0.27841 -0.27652 -0.27645 -0.26334 -0.25845 -0.25837 -0.25148 -0.24395 -0.15873 -0.15829 -0.14089 -0.13566 -0.08583 -0.07722 -0.07405 -0.04677 -0.04330 0.01470 0.02959 0.03345 0.06033 0.06139 0.06685 0.08713 0.09204 0.09522 0.10095 0.10445 0.11344 0.11606 0.11789 0.11950 0.12811 0.13869 0.14190 0.14900 0.16071 0.16335 0.17644 0.17941 0.18865 0.19847 0.19926 0.21235 0.21975 0.22089 0.22397 0.22984 0.23796 0.24181 0.24346 0.25189 0.26721 0.26890 0.27600 0.27962 0.28515 0.28883 0.28984 0.30453 0.30789 0.31241 0.32208 0.32710 0.32897 0.33170 0.33496 0.33766 0.34401 0.34717 0.35574 0.35830 0.36113 0.36449 0.38078 0.38282 0.39094 0.39467 0.40106 0.40731 0.41686 0.42560 0.43704 0.44609 0.44974 0.46798 0.47053 0.48025 0.48858 0.49560 0.50295 0.50436 0.51697 0.51992 0.52114 0.52678 0.53557 0.54292 0.54798 0.56865 0.57262 0.57333 0.58678 0.59563 0.60021 0.60683 0.61838 0.62486 0.64137 0.64189 0.65276 0.66049 0.66140 0.67001 0.67696 0.69515 0.70648 0.71053 0.71560 0.71838 0.75071 0.76248 0.78357 0.79226 0.80070 0.80518 0.82204 0.82538 0.83974 0.85632 0.86724 0.88461 0.89119 0.89971 0.90487 0.91262 0.92601 0.94215 0.95402 0.96027 0.98157 0.99327 0.99798 1.02284 1.03879 1.05541 1.06695 1.09863 1.12742 1.13530 1.15402 1.16111 1.18426 1.24123 1.26019 1.29328 1.30472 1.34864 1.35386 1.37445 1.42485 1.44314 1.52871 1.52951 1.60962 1.64456 1.69437 1.73132 1.73435 1.73515 22.22238 22.32971 22.42901 22.48303 22.49325 22.51088 22.51282 22.56851 22.57442 22.62120 22.63444 22.65718 22.66117 22.66609 22.73422 22.73568 31.32412 31.32488 41.42779 41.42880 41.44256 41.49622 41.51408 41.53439 41.53732 41.53947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.173364 -0.166166 -0.402086 -0.188509 -0.192454 -0.193600 -0.197602 -0.200899 0.022029 0.022000 -0.418829 0.113056 0.115187 0.377746 0.401599 0.163925 -0.437055 -0.454480 -0.360314 -0.362314 0.346024 0.347170 -0.189705 -0.193413 -0.356304 -0.361739 0.288199 0.298951 0.285115 0.289397 0.289721 0.251594 0.250568 0.295590 0.294677 0.396284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O N N C C C C C C C C C C C C C C C C -0.173364 -0.166166 -0.005802 -0.188509 -0.192454 -0.193600 -0.197602 -0.200899 0.022029 0.022000 -0.130630 0.113056 0.115187 0.377746 0.401599 0.163925 -0.138104 -0.169365 -0.070917 -0.072593 0.346024 0.347170 0.061889 0.057155 -0.060714 -0.067062 0.00000 -8.55741804e-01 3.99819754e-01 6.63552797e-01 2.76806967e+02 -2.06147558e+01 2.16602395e+02 -1.82348094e+01 -4.05877182e+00 1.66632809e+02 -3.7086 -2.6271 -0.0008 0.0002 0.0008 6.7298 14.9001 17.9757 23.3008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8660 17.9492 23.2831 36.2866 45.5762 56.5322 60.8728 72.2534 79.0008 118.3043 121.5294 146.1793 156.3724 178.5670 182.9638 191.1348 217.2882 256.2774 303.9337 320.3065 335.0920 362.3840 379.1799 417.1607 418.5967 435.6786 443.5166 451.8954 458.1663 520.0880 530.5761 536.8037 570.4149 589.0708 631.7673 646.5907 647.7390 654.8491 678.3161 690.7545 695.6004 704.0954 713.2891 721.1398 784.2744 810.8914 831.4262 833.8972 870.1015 878.1452 903.3380 943.2037 950.3169 973.7425 975.4910 988.2697 989.1952 1002.7765 1011.4188 1018.0205 1019.3569 1047.2906 1086.0094 1087.0047 1098.4858 1099.0231 1174.3160 1175.8073 1192.5673 1205.5843 1214.1858 1220.9645 1254.6058 1259.0776 1293.3182 1297.8890 1310.7132 1375.8309 1377.4341 1399.1345 1399.8774 1432.8431 1433.5326 1471.6803 1472.3957 1572.7420 1576.9515 1596.7058 1602.5935 1616.8115 1619.9350 1671.0574 3020.5202 3155.4753 3155.6567 3165.7637 3171.2709 3171.5305 3174.8818 3187.4746 3187.8067 3518.5813 10.6957 7.6610 6.6488 9.5001 9.7704 12.8666 10.9677 11.5512 11.9023 8.8830 9.0679 6.3556 6.3228 6.0927 4.7931 6.6222 8.7946 8.3008 6.0932 9.0392 11.3386 9.2610 8.4110 3.1097 3.1567 8.1034 6.1534 7.2361 7.0765 3.2245 6.5654 4.7955 5.1566 6.3647 1.8637 7.2089 6.0584 4.3494 3.1376 2.3245 3.7682 8.6445 9.5727 6.7833 8.2354 6.5812 1.6210 1.4953 6.2119 4.4054 5.0628 1.5895 1.6022 1.3914 1.3971 6.0503 6.1514 3.2483 2.8125 1.3977 1.4015 2.4628 1.8221 1.7638 1.7544 1.7952 1.1720 1.1314 1.9516 2.6437 5.1150 2.6426 3.2179 2.4616 1.4673 1.4302 1.9943 10.4842 10.3910 6.9693 7.1639 3.3686 3.4566 2.6221 2.5870 7.9362 7.4633 7.7417 7.7930 7.4828 8.2249 9.6351 1.0816 1.0882 1.0883 1.0918 1.0937 1.0941 1.0916 1.0977 1.0976 1.0643 0.0014 0.0015 0.0021 0.0074 0.0120 0.0242 0.0239 0.0355 0.0438 0.0733 0.0789 0.0800 0.0911 0.1145 0.0945 0.1425 0.2446 0.3212 0.3316 0.5464 0.7501 0.7165 0.7125 0.3188 0.3259 0.9063 0.7132 0.8706 0.8752 0.5139 1.0890 0.8142 0.9885 1.3013 0.4383 1.7757 1.4976 1.0989 0.8506 0.6535 1.0743 2.5249 2.8696 2.0784 2.9845 2.5496 0.6602 0.6126 2.7709 2.0015 2.4341 0.8331 0.8525 0.7773 0.7833 3.4816 3.5464 1.9245 1.6951 0.8534 0.8580 1.5915 1.2662 1.2279 1.2473 1.2775 0.9523 0.9216 1.6353 2.2639 4.4429 2.3210 2.9843 2.2992 1.4460 1.4194 2.0186 11.6927 11.6158 8.0382 8.2714 4.0747 4.1852 3.3460 3.3044 11.5658 10.9350 11.6288 11.7924 11.5248 12.7167 15.8523 5.8139 6.3839 6.3850 6.4469 6.4807 6.4839 6.4829 6.5707 6.5720 7.7632 0.0963 1.8618 2.6421 2.8995 2.2582 1.0976 1.7858 0.5855 1.6253 1.6129 5.1658 1.4769 4.0123 0.2828 0.6089 0.2570 1.7348 0.0726 2.1571 6.6536 0.7111 1.0500 4.0745 0.0470 0.2821 0.6526 1.0726 0.1422 2.4860 14.6110 2.1103 4.1819 45.4394 27.7682 138.7800 5.5765 0.7062 30.9286 20.3414 28.6973 32.3690 23.0267 22.6407 7.0674 25.5180 10.5457 42.1003 31.3613 2.4899 2.3795 11.5855 15.6737 26.3087 0.7801 1.1099 6.8356 3.1844 17.2479 43.0508 3.3659 0.9969 236.7657 39.6071 15.5746 39.5572 46.8596 43.9215 26.3991 119.1517 153.0768 215.6162 86.8760 57.4330 263.1869 9.8376 43.3488 122.0855 123.0384 90.0996 7.5803 6.4459 31.2238 41.4933 0.6843 0.3186 62.8833 27.1154 120.3806 124.7503 8.8274 19.1663 233.5661 1.5943 3.1471 2.3845 3.3416 8.8918 6.8519 1.0153 3.1911 3.0027 46.6644 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.03 0.18 0.04 -0.07 0.06 -0.01 -0.03 0.19 0.08 -0.02 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