Gaussian 09 GINC-KIMIK2033 CBGUSER 000284671 EM64L-G09RevD.01 29-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 304.17029999999977 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9884.inp" -scrdir="/scratch/" chk=000284671.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 000284671 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 7 14 11 12 16 17 14 17 11 12 13 17 32 10 11 24 25 12 26 27 14 15 28 29 30 31 18 33 34 19 20 21 35 22 36 23 37 23 38 39 1.3843 1.4163 1.1975 1.1985 1.4666 1.3812 1.1953 1.2147 1.44 1.4386 1.472 1.3924 1.02 1.5378 1.5215 1.1095 1.1084 1.5211 1.1084 1.1095 1.542 1.524 1.1351 1.0999 1.0993 1.0995 1.5013 1.1073 1.107 1.4019 1.4031 1.3981 1.0888 1.3966 1.0948 1.3985 1.0886 1.3992 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 16 1 1 11 13 13 17 10 10 10 11 11 24 9 9 9 12 12 26 2 2 7 3 3 7 8 8 8 14 14 15 1 1 5 13 13 13 29 29 30 4 4 4 18 18 33 4 4 6 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 17 11 12 12 17 32 32 11 24 25 24 25 25 12 26 27 26 27 27 7 9 9 7 10 10 14 15 28 15 28 28 5 13 13 29 30 31 30 31 31 18 33 34 33 34 34 6 8 8 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 115.4358 116.1763 121.9817 121.7624 116.0241 120.1841 118.675 121.0372 107.3127 111.9489 112.1269 109.6727 110.0639 105.7268 107.2433 112.1279 111.9505 110.1004 109.7088 105.7252 125.5018 129.9221 104.5632 125.4414 129.8887 104.6587 108.6566 112.1852 109.2091 109.3347 106.8842 110.4135 123.4831 106.7494 129.7542 112.4944 111.5386 111.0801 106.9445 107.2981 107.2014 109.6648 109.1066 100.4481 112.7973 113.8331 110.2294 125.024 108.115 126.8524 120.2807 119.8128 119.9063 119.9116 120.242 119.8459 119.9603 119.6609 120.3751 120.1277 119.8662 120.006 120.1018 119.8516 120.0466 119.9897 120.0097 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 7 7 17 17 17 16 16 1 1 12 12 1 1 11 11 17 17 17 32 32 32 13 13 32 32 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 8 8 15 15 28 28 8 8 8 14 14 14 28 28 28 4 4 33 33 34 34 16 16 20 20 16 16 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 38 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 14 14 16 16 16 17 17 11 11 11 11 12 12 12 12 13 13 13 13 13 13 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 12 5 13 18 33 34 6 8 2 9 2 9 3 10 3 10 14 15 28 14 15 28 4 6 4 6 12 26 27 12 26 27 12 26 27 2 7 2 7 2 7 3 7 3 7 3 7 1 5 1 5 1 5 29 30 31 29 30 31 29 30 31 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 39 -88.1634 86.084 -0.839 -179.631 -85.0353 38.9687 154.8169 -2.9842 178.017 -2.0619 179.1372 -176.62 4.5791 1.9355 -179.1856 176.5065 -4.6145 -119.8124 119.1853 -3.5643 63.85 -57.1522 -179.9019 -179.0465 1.9781 -2.7968 178.2278 -0.0512 120.9235 -120.4356 120.3328 -118.6924 -0.0515 -121.026 -0.0513 118.5897 178.7671 -2.5058 56.9488 -124.3241 -58.9655 119.7616 -178.5994 2.5908 59.1537 -119.656 -56.8007 124.3896 -57.0431 124.2674 65.6973 -112.9922 -174.7785 6.532 60.6816 -179.1484 -59.6187 -59.9292 60.2408 179.7705 -177.2523 -57.0823 62.4474 -96.2027 83.9289 141.9772 -37.8912 15.4136 -164.4547 -179.2854 0.964 0.5829 -179.1677 179.3778 -1.3232 -0.4911 178.8079 -0.2554 179.8587 179.4962 -0.3897 0.071 -179.9471 -179.2229 0.759 -0.1651 179.9354 179.7206 -0.1789 0.2575 -179.843 -179.7244 0.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11499 LenP2D= 35703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.96D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00139 0.00306 0.00388 0.00538 0.00799 0.00921 0.01071 0.01204 0.01399 0.01548 0.01628 0.01781 0.02054 0.02080 0.02092 0.02103 0.02107 0.02110 0.02114 0.02119 0.02151 0.02250 0.03133 0.03848 0.04310 0.04711 0.04827 0.05318 0.05480 0.05633 0.05658 0.05888 0.06095 0.06974 0.07260 0.07558 0.08697 0.08798 0.09077 0.11315 0.11907 0.14028 0.15390 0.15796 0.15986 0.15998 0.16000 0.16001 0.16009 0.16019 0.16095 0.16618 0.18516 0.19339 0.21932 0.22005 0.22010 0.22593 0.23036 0.23519 0.23671 0.24248 0.24867 0.24955 0.25023 0.25147 0.25647 0.25856 0.26293 0.27946 0.28851 0.29277 0.29841 0.30151 0.30264 0.32104 0.32439 0.32617 0.32689 0.32760 0.32823 0.32930 0.33066 0.33728 0.33772 0.33992 0.34003 0.34332 0.34942 0.34968 0.34977 0.35070 0.35905 0.37479 0.39108 0.40842 0.41689 0.42433 0.44303 0.45320 0.45428 0.45864 0.46007 0.47226 0.49620 0.53872 0.85626 1.00177 1.05575 1.07367 RFO step: Lambda=-6.79167901D-08. 1 2 3 0.00186878 0.00000186 0.00000000 0.00000087 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.68513 2.76868 2.35162 2.35543 2.84398 2.64996 2.32792 2.38331 2.69195 2.68840 2.76653 2.60448 1.92882 2.93653 2.89730 2.08389 2.08518 2.89277 2.08446 2.08483 2.88058 2.94498 2.08691 2.08518 2.08557 2.08336 2.85971 2.08524 2.08092 2.67955 2.68273 2.67003 2.07327 2.66886 2.07091 2.67293 2.07069 2.67424 2.07070 2.07106 1.96432 2.01344 2.13367 2.11425 2.03447 2.10314 2.10093 2.07907 1.85949 1.97138 1.97005 1.89329 1.89571 1.87172 1.85631 1.97429 1.96724 1.90150 1.89067 1.87176 2.19155 2.25774 1.83387 2.18294 2.26118 1.83907 1.96255 1.97171 1.87142 1.88412 1.87430 1.89646 2.13819 1.89744 2.24423 1.93522 1.93107 1.89260 1.89752 1.90618 1.90084 1.94938 1.87868 1.79360 1.95064 1.95417 1.93014 2.18532 1.90878 2.18906 2.10222 2.10083 2.08013 2.10414 2.08601 2.09304 2.09965 2.07730 2.10617 2.09359 2.09436 2.09523 2.09760 2.09166 2.09392 2.09127 2.09533 2.09659 -1.66082 1.43662 0.06460 -2.99629 -1.57363 0.57381 2.61184 -0.04910 3.09986 0.00599 -3.12889 -3.09335 0.05495 0.00330 -3.13667 3.10315 -0.03683 -2.41431 1.73082 -0.35805 0.73802 -1.40003 2.79428 3.14064 0.00643 -0.01157 3.13741 0.02861 2.11526 -2.04073 2.10556 -2.09098 0.03622 -2.05054 0.03611 2.16331 3.10044 -0.04821 0.97322 -2.17543 -1.05578 2.07876 -3.13778 0.00210 1.01197 -2.13134 -1.01876 2.12111 -0.52446 2.70421 1.66226 -1.39226 -2.57901 0.64966 1.07785 -3.09846 -1.01482 -1.10342 1.00346 3.08710 -3.13092 -1.02405 1.05959 -1.61677 1.52767 2.56047 -0.57828 0.38400 -2.75475 3.14100 0.00126 -0.00340 3.14004 -3.14026 -0.01141 0.00414 3.13299 0.00145 3.13927 3.14119 -0.00418 -0.00294 -3.14030 -3.13158 0.01424 -0.00020 3.13855 -3.13802 0.00073 0.00095 -3.13780 3.13830 -0.00044 -0.00002 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00008 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00038 0.00001 0.00004 0.00003 -0.00004 -0.00003 0.00000 0.00008 0.00003 -0.00011 0.00004 0.00000 -0.00007 -0.00004 0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 -0.00009 0.00017 -0.00006 -0.00012 0.00009 -0.00005 -0.00005 0.00002 -0.00002 0.00003 -0.00004 0.00004 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00007 0.00001 0.00006 0.00006 0.00004 -0.00012 -0.00012 0.00010 0.00004 -0.00014 -0.00003 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0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00011 0.00004 0.00007 -0.00012 0.00005 -0.00001 -0.00004 0.00001 -0.00004 0.00007 -0.00010 0.00010 -0.00004 -0.00001 -0.00013 0.00017 -0.00009 0.00014 -0.00008 0.00000 -0.00005 0.00005 -0.00004 -0.00004 0.00008 -0.00025 0.00012 -0.00001 0.00009 0.00015 -0.00009 -0.00014 -0.00016 0.00031 0.00008 -0.00009 -0.00005 -0.00002 0.00004 0.00005 0.00015 0.00002 -0.00021 0.00007 0.00001 -0.00006 -0.00002 -0.00007 0.00009 -0.00010 0.00010 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00027 -0.00029 0.00088 0.00075 0.00117 0.00136 0.00120 -0.00126 -0.00121 -0.00047 -0.00035 0.00006 0.00019 0.00035 -0.00022 -0.00018 -0.00075 0.00001 0.00000 0.00005 0.00050 0.00048 0.00053 -0.00040 -0.00035 -0.00088 -0.00083 -0.00088 -0.00107 -0.00114 -0.00102 -0.00121 -0.00128 -0.00105 -0.00125 -0.00132 0.00058 0.00045 0.00068 0.00054 0.00073 0.00059 0.00036 0.00097 0.00058 0.00118 0.00064 0.00124 -0.00153 -0.00165 -0.00149 -0.00160 -0.00147 -0.00159 0.00072 0.00069 0.00066 0.00089 0.00086 0.00084 0.00072 0.00068 0.00066 0.00209 0.00210 0.00192 0.00192 0.00194 0.00194 0.00002 0.00001 0.00002 0.00000 -0.00009 -0.00035 -0.00008 -0.00034 0.00006 0.00001 0.00007 0.00003 0.00007 -0.00002 0.00034 0.00024 -0.00007 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00010 0.00006 2.68489 2.76914 2.35159 2.35544 2.84389 2.64992 2.32783 2.38327 2.69202 2.68844 2.76652 2.60449 1.92883 2.93653 2.89725 2.08391 2.08518 2.89267 2.08449 2.08481 2.88047 2.94502 2.08694 2.08517 2.08556 2.08336 2.85971 2.08524 2.08093 2.67959 2.68268 2.66999 2.07326 2.66888 2.07089 2.67295 2.07069 2.67421 2.07070 2.07106 1.96430 2.01333 2.13371 2.11431 2.03435 2.10318 2.10092 2.07903 1.85950 1.97135 1.97012 1.89319 1.89582 1.87168 1.85630 1.97416 1.96741 1.90141 1.89081 1.87168 2.19155 2.25769 1.83392 2.18290 2.26114 1.83914 1.96230 1.97183 1.87141 1.88421 1.87445 1.89636 2.13804 1.89728 2.24454 1.93529 1.93098 1.89255 1.89750 1.90622 1.90089 1.94953 1.87870 1.79339 1.95071 1.95418 1.93008 2.18530 1.90872 2.18915 2.10212 2.10093 2.08013 2.10414 2.08599 2.09305 2.09965 2.07731 2.10615 2.09358 2.09436 2.09523 2.09759 2.09166 2.09393 2.09127 2.09533 2.09658 -1.66055 1.43633 0.06548 -2.99554 -1.57245 0.57518 2.61304 -0.05036 3.09865 0.00552 -3.12924 -3.09329 0.05514 0.00365 -3.13689 3.10296 -0.03758 -2.41430 1.73082 -0.35801 0.73852 -1.39955 2.79481 3.14024 0.00608 -0.01245 3.13659 0.02773 2.11419 -2.04187 2.10454 -2.09219 0.03494 -2.05159 0.03486 2.16199 3.10102 -0.04776 0.97390 -2.17488 -1.05505 2.07936 -3.13741 0.00306 1.01255 -2.13016 -1.01812 2.12235 -0.52599 2.70257 1.66077 -1.39386 -2.58048 0.64807 1.07857 -3.09777 -1.01416 -1.10252 1.00432 3.08794 -3.13021 -1.02336 1.06025 -1.61467 1.52977 2.56239 -0.57636 0.38594 -2.75281 3.14102 0.00127 -0.00338 3.14005 -3.14035 -0.01176 0.00406 3.13265 0.00151 3.13928 3.14126 -0.00416 -0.00287 -3.14032 -3.13124 0.01449 -0.00027 3.13851 -3.13804 0.00074 0.00095 -3.13783 3.13840 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.009574 0.001870 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929770e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 9 10 10 10 13 13 13 15 15 15 16 16 16 18 18 19 19 20 20 21 21 22 22 23 7 14 11 12 16 17 14 17 11 12 13 17 32 10 11 24 25 12 26 27 14 15 28 29 30 31 18 33 34 19 20 21 35 22 36 23 37 23 38 39 1.4209 1.4651 1.2444 1.2464 1.505 1.4023 1.2319 1.2612 1.4245 1.4226 1.464 1.3782 1.0207 1.5539 1.5332 1.1027 1.1034 1.5308 1.1031 1.1032 1.5243 1.5584 1.1043 1.1034 1.1036 1.1025 1.5133 1.1035 1.1012 1.418 1.4196 1.4129 1.0971 1.4123 1.0959 1.4145 1.0958 1.4151 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 16 1 1 11 13 13 17 10 10 10 11 11 24 9 9 9 12 12 26 2 2 7 3 3 7 8 8 8 14 14 15 1 1 5 13 13 13 29 29 30 4 4 4 18 18 33 4 4 6 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 17 11 12 12 17 32 32 11 24 25 24 25 25 12 26 27 26 27 27 7 9 9 7 10 10 14 15 28 15 28 28 5 13 13 29 30 31 30 31 31 18 33 34 33 34 34 6 8 8 19 20 20 21 35 35 22 36 36 23 37 37 23 38 38 22 39 39 112.5472 115.3614 122.2505 121.1375 116.5668 120.501 120.3742 119.122 106.541 112.9519 112.8755 108.4778 108.6163 107.2419 106.3588 113.1186 112.7144 108.9481 108.3274 107.2438 125.5666 129.359 105.073 125.0731 129.5561 105.3707 112.4459 112.9709 107.2243 107.9522 107.3895 108.659 122.509 108.7155 128.5847 110.8799 110.6421 108.4382 108.7202 109.2162 108.9101 111.6911 107.6407 102.7656 111.7637 111.9654 110.5891 125.2094 109.3652 125.4239 120.4484 120.3687 119.1827 120.5581 119.5196 119.9222 120.301 119.0203 120.6746 119.9536 119.9981 120.048 120.1835 119.8435 119.9725 119.8207 120.0536 120.1256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 7 7 17 17 17 16 16 1 1 12 12 1 1 11 11 17 17 17 32 32 32 13 13 32 32 11 11 11 24 24 24 25 25 25 10 10 24 24 25 25 9 9 26 26 27 27 8 8 15 15 28 28 8 8 8 14 14 14 28 28 28 4 4 33 33 34 34 16 16 20 20 16 16 19 19 18 18 35 35 18 18 36 36 19 19 37 37 20 20 38 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 14 14 16 16 16 17 17 11 11 11 11 12 12 12 12 13 13 13 13 13 13 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 12 5 13 18 33 34 6 8 2 9 2 9 3 10 3 10 14 15 28 14 15 28 4 6 4 6 12 26 27 12 26 27 12 26 27 2 7 2 7 2 7 3 7 3 7 3 7 1 5 1 5 1 5 29 30 31 29 30 31 29 30 31 19 20 19 20 19 20 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 22 39 22 39 21 39 21 -95.1579 82.3124 3.7011 -171.675 -90.1622 32.8771 149.6474 -2.8131 177.609 0.3435 -179.2723 -177.2357 3.1485 0.1891 -179.7181 177.7971 -2.11 -138.33 99.1688 -20.515 42.2855 -80.2157 160.1004 179.9452 0.3684 -0.6627 179.7605 1.6391 121.1954 -116.9251 120.6394 -119.8043 2.0753 -117.4875 2.0688 123.9483 177.642 -2.7623 55.7616 -124.6427 -60.4915 119.1043 -179.7814 0.1201 57.9817 -122.1168 -58.3708 121.5307 -30.0493 154.9399 95.2403 -79.7705 -147.7665 37.2227 61.7563 -177.5285 -58.145 -63.2211 57.4942 176.8776 -179.3887 -58.6735 60.71 -92.6339 87.529 146.704 -33.1331 22.0016 -157.8355 179.966 0.0721 -0.1949 179.9112 -179.9237 -0.6536 0.2371 179.5072 0.0833 179.867 179.9767 -0.2396 -0.1685 -179.9261 -179.4264 0.816 -0.0116 179.8254 -179.7952 0.0418 0.0543 -179.7826 179.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 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254 255 256 257 258 259 260 261 262 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13248 0.85907 0.95946 0.93149 0.98658 1.14084 1.26779 0.23512 0.28007 0.42549 1.13246 0.85919 0.97890 0.82462 1.20279 1.04715 1.15823 0.28842 0.34057 0.30654 1.13246 0.85919 0.97837 0.82466 1.31568 1.02698 1.06600 0.41485 0.30519 0.22158 1.13233 0.85934 0.94782 0.87761 1.08205 1.13605 1.22517 0.27548 0.31199 0.41758 1.13248 0.85915 0.98122 0.82623 1.20678 1.16595 1.03066 0.32860 0.31851 0.29272 1.13242 0.85928 0.96779 0.83689 1.20631 1.09987 1.11793 0.39402 0.25896 0.39172 1.15940 0.83079 0.84892 0.67971 0.83854 1.14231 1.03024 0.07601 0.37513 0.15778 1.15909 0.83125 0.81843 0.70909 1.01213 0.97368 1.14121 0.22133 0.15485 0.37195 1.17420 0.81425 0.72473 0.65041 0.85553 0.93785 0.90732 0.08601 0.22577 0.13012 1.17420 0.81425 0.72461 0.65125 0.90272 0.92688 0.87118 0.14997 0.20705 0.08490 1.17454 0.81410 0.80004 0.20385 0.93291 0.75359 0.81078 0.08643 0.12890 0.08617 1.17454 0.81409 0.80019 0.20304 0.87021 0.77021 0.85655 0.10950 0.11616 0.07359 1.17432 0.81407 0.72806 0.64187 0.82021 0.88216 0.90078 0.05235 0.13999 0.06133 1.17466 0.81377 0.81603 0.23259 0.89638 0.77611 0.77314 0.03805 0.07398 0.12288 1.17420 0.81432 0.72640 0.68759 0.94352 0.94185 0.84539 0.22779 0.22662 0.10250 1.17437 0.81407 0.74333 0.71019 0.73541 0.99458 0.87754 0.05152 0.27063 0.13059 1.17444 0.81436 0.80094 0.10655 0.84519 0.84648 0.81319 0.07619 0.09153 0.11705 1.17436 0.81400 0.75958 0.34331 0.85464 0.92639 0.82832 0.00241 -0.23412 0.05061 1.17438 0.81404 0.75507 0.53138 0.86151 0.93487 0.82877 0.13338 0.18954 0.18938 1.17437 0.81399 0.75476 0.55249 0.86543 0.93662 0.82312 0.12818 0.15182 0.16170 1.17438 0.81413 0.75614 0.50715 0.86384 0.93281 0.82589 0.13305 0.06988 0.15102 1.17438 0.81411 0.75591 0.51145 0.85797 0.93810 0.82638 0.07899 0.12189 0.16172 1.17440 0.81414 0.75686 0.51819 0.86947 0.91726 0.83154 0.18036 -0.02798 0.20367 0.50372 0.22859 0.50473 0.22770 0.50472 0.22764 0.50374 0.22885 0.49168 0.21877 0.50915 0.25217 0.50954 0.25323 0.50926 0.24492 0.48488 0.17022 0.50830 0.24901 0.51365 0.26307 0.51951 0.24126 0.51072 0.20397 0.51959 0.25021 0.51925 0.24861 0.51940 0.24789 -2.0830 -2.7720 -0.9816 3.6037 -99.0490 -131.9486 -137.3416 8.0914 -12.9212 -2.5670 23.7307 -9.1689 -14.5618 8.0914 -12.9212 -2.5670 -171.1769 -34.9841 -0.3686 16.5903 -96.3027 40.4848 33.8883 -0.9028 -17.3744 -15.8972 -11489.1138 -1012.3050 -1119.6432 308.9059 -638.1971 -14.0017 157.9543 193.5783 204.1624 -2218.1405 -2450.2513 -360.9667 66.1802 71.0571 -6.9196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912738 0.000000 2.880296 4.714411 0.000000 4.560706 6.019428 7.089030 0.000000 2.367296 3.776300 3.502879 5.779221 0.000000 4.809928 6.456092 7.180981 2.365679 4.987172 0.000000 1.420909 2.374873 2.369679 5.881015 2.687028 6.165314 0.000000 2.650630 4.792345 5.055087 2.268849 3.640085 2.346301 4.064303 0.000000 3.722557 2.513797 3.693564 7.905598 4.328425 8.264312 2.348581 6.290360 0.000000 3.717220 3.694990 2.515374 8.199543 4.237716 8.457744 2.349829 6.360470 1.553947 0.000000 2.491677 1.244422 3.601045 6.432150 3.397759 6.805480 1.424518 4.890540 1.533184 2.474268 0.000000 2.476576 3.601498 1.246437 6.974955 3.243188 7.172711 1.422638 5.029305 2.469417 1.530787 2.421959 0.000000 2.429692 4.792349 4.390870 3.656187 2.486643 2.861859 3.714993 1.463986 5.947610 5.841150 4.680770 4.477182 0.000000 1.465122 3.620835 3.384692 4.662433 1.231882 4.164618 2.400433 2.484142 4.509321 4.442172 3.331480 3.203474 1.524337 0.000000 3.259431 5.990463 4.210107 4.530389 3.210527 3.703113 4.397381 2.520457 6.670153 6.202134 5.618761 4.719415 1.558419 2.493326 0.000000 6.031549 7.272229 8.580619 1.504971 7.068460 2.794180 7.341823 3.652824 9.304191 9.671029 7.806089 8.466355 4.917676 6.020446 5.728982 0.000000 3.958143 5.699548 6.430093 1.402298 4.698386 1.261191 5.343876 1.378230 7.476917 7.672056 6.010899 6.382921 2.467988 3.665022 3.419695 2.457493 0.000000 6.907932 8.514415 9.186617 2.497702 7.945218 3.452829 8.273920 4.401948 10.370415 10.565154 8.913808 9.255939 5.583101 6.863034 6.028520 1.513296 3.270296 0.000000 7.648540 9.238931 9.791486 3.373489 8.964928 4.785635 8.960461 5.333839 11.010355 11.177367 9.605159 9.888502 6.607729 7.815749 6.945242 2.544696 4.395200 1.417957 0.000000 7.343874 9.191000 9.454221 3.328193 8.037172 3.323146 8.756622 4.716665 10.955354 11.033452 9.511487 9.648328 5.614862 7.045623 5.831963 2.545127 3.563228 1.419639 2.447250 0.000000 8.675091 10.480134 10.587411 4.610903 9.941923 5.738200 10.002334 6.344884 12.123406 12.165137 10.757184 10.817284 7.507694 8.797658 7.596375 3.845166 5.462674 2.458477 1.412919 2.828608 0.000000 8.405766 10.436313 10.274433 4.575575 9.112073 4.587183 9.818352 5.833270 12.071885 12.031371 10.671973 10.596387 6.648171 8.119051 6.591450 3.843159 4.816094 2.456244 2.823661 1.412299 2.448291 0.000000 9.020567 11.030195 10.815370 5.104974 10.010194 5.658025 10.399214 6.562756 12.620770 12.567818 11.250923 11.149200 7.527004 8.935630 7.438085 4.353361 5.639127 2.840066 2.448006 2.450902 1.414456 1.415147 0.000000 4.417453 2.833050 4.424147 8.543826 4.508942 8.694854 3.114184 6.897291 1.102749 2.228740 2.153697 3.246784 6.430796 4.936815 7.217385 9.894859 8.024591 11.025446 11.752166 11.562827 12.898193 12.724316 13.353637 0.000000 4.378431 2.860363 4.403589 8.275396 5.324302 8.897613 3.077942 6.871828 1.103431 2.228318 2.156000 3.224437 6.720835 5.361624 7.472528 9.648109 8.019125 10.732058 11.262990 11.433214 12.395077 12.548485 13.000126 1.776219 0.000000 4.397873 4.439294 2.854100 8.739303 5.222227 9.201291 3.102711 6.999630 2.231030 1.103050 3.256898 2.157917 6.597843 5.294076 6.841247 10.223786 8.328689 11.055275 11.549713 11.580031 12.492946 12.519393 12.953544 2.987733 2.416261 0.000000 4.384308 4.389801 2.846311 8.938358 4.337072 8.947480 3.092755 6.967958 2.226179 1.103243 3.223293 2.150011 6.245144 4.808469 6.505704 10.400928 8.276736 11.282996 11.971414 11.649146 12.936011 12.636644 13.250445 2.410260 3.004586 1.776333 0.000000 3.303571 5.226337 5.280530 3.884584 2.701882 2.421152 4.486577 2.078539 6.563910 6.571248 5.272439 5.302482 1.104348 2.132934 2.179332 4.913746 2.525707 5.624211 6.807217 5.498810 7.714485 6.586315 7.619366 6.899026 7.387252 7.418116 6.875614 0.000000 3.061946 5.958422 3.565734 4.762429 3.584403 4.448886 4.097222 2.816062 6.375261 5.757127 5.437155 4.229887 2.207261 2.771712 1.103432 6.064906 3.898293 6.303558 7.032062 6.248992 7.640738 6.924467 7.592502 7.051267 7.097417 6.248985 6.142509 3.102904 0.000000 3.737801 6.319059 4.180971 5.537249 3.005198 4.420223 4.641716 3.465477 6.753900 6.174068 5.850908 4.766389 2.204390 2.720898 1.103638 6.694093 4.332600 7.008251 7.979917 6.697476 8.595517 7.417795 8.340803 7.184025 7.656716 6.873175 6.288895 2.516235 1.793674 0.000000 4.180629 6.869414 5.242385 4.329318 4.188859 3.330787 5.412330 2.750521 7.715679 7.280516 6.599310 5.785365 2.175067 3.446065 1.102469 5.327707 3.241369 5.397671 6.332463 5.009630 6.854396 5.652240 6.550997 8.273233 8.484789 7.889567 7.605008 2.495477 1.798272 1.795020 0.000000 2.322983 4.466159 4.716103 2.379405 3.961734 3.236535 3.675654 1.020687 5.869489 5.940791 4.506008 4.640561 2.167072 2.736610 3.017283 3.880808 2.076189 4.627733 5.328592 5.166504 6.363641 6.226411 6.760913 6.598511 6.327848 6.461395 6.672078 2.992928 2.938474 3.998595 3.363595 0.000000 6.272027 7.358510 8.902992 2.118747 6.965257 2.405088 7.573884 3.868103 9.493281 9.923011 7.968366 8.745157 4.931339 6.041223 5.851988 1.103462 2.535146 2.178530 3.407868 2.723713 4.591841 4.107451 4.871641 9.976332 9.910525 10.572647 10.577902 4.683292 6.367918 6.707819 5.442347 4.318845 0.000000 6.391567 7.291468 9.010301 2.051804 7.634144 3.751328 7.605131 4.288182 9.407410 9.894646 7.922518 8.789515 5.643189 6.573882 6.555735 1.101176 3.259632 2.179285 2.685468 3.441657 4.084229 4.615054 4.873248 10.014471 9.634459 10.396159 10.695418 5.713348 6.796794 7.545207 6.256343 4.313653 1.812411 0.000000 7.620009 8.971595 9.817989 3.458776 9.144487 5.283814 8.849631 5.529437 10.769859 11.023364 9.388217 9.820008 6.909668 7.968399 7.374769 2.747784 4.701601 2.178834 1.097125 3.441037 2.178652 3.920786 3.441887 11.539006 10.919901 11.340622 11.884221 7.195649 7.370449 8.445741 6.896328 5.353036 3.723931 2.456915 0.000000 7.054021 8.870539 9.199150 3.366527 7.445267 2.607177 8.465877 4.408656 10.656229 10.749265 9.203771 9.372661 5.105271 6.557658 5.385378 2.738486 3.202746 2.173885 3.436153 1.095878 3.924408 2.185109 3.447964 11.180996 11.215894 11.381652 11.288028 4.803711 5.975778 6.146228 4.562814 5.048804 2.525306 3.768207 4.340248 0.000000 9.372306 11.133882 11.190908 5.431844 10.790392 6.760700 10.650093 7.179692 12.717859 12.747458 11.393640 11.428832 8.384992 9.616346 8.438940 4.721661 6.386492 3.449677 2.178341 3.924365 1.095762 3.442131 2.180260 13.540271 12.916590 12.997259 13.562374 8.670082 8.378949 9.458581 7.732553 7.082207 5.537657 4.778990 2.508044 5.020160 0.000000 8.926669 11.061623 10.660852 5.379451 9.400426 4.960873 10.342445 6.363471 12.631474 12.520782 11.251416 11.055957 6.979315 8.491247 6.775095 4.719711 5.384645 3.447486 3.919425 2.176126 3.441516 1.095768 2.180077 13.245885 13.177986 13.043132 13.052321 6.821262 7.189246 7.481928 5.752892 6.862973 4.815857 5.572281 5.016550 2.516714 4.348114 0.000000 9.934407 12.040469 11.571192 6.166836 10.901709 6.639629 11.304795 7.519304 13.549669 13.422994 12.210974 11.981606 8.415488 9.839470 8.184408 5.449320 6.653238 3.936024 3.441446 3.443908 2.180484 2.181880 1.095960 14.302665 13.932675 13.774407 14.090846 8.519268 8.300355 9.044233 7.250183 7.708073 5.947328 5.949166 4.347484 4.354936 2.511998 2.512635 0.000000 0.6153541 0.0907389 0.0883160 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= 249 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11382 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.10D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.04933144110 -1139.28687118158 0.762460259517 -1140.15727240150 -0.870401219925 -1140.59256652049 -0.435294118985 -1140.60095825350 -0.008391733012 -1140.61580960624 -0.014851352737 -1140.61713849447 -0.001328888236 -1140.61727555625 -0.000137061775 -1140.61729862405 -0.000023067799 -1140.61730753471 -0.000008910657 -1140.61727883443 0.000028700281 -1140.61727855505 0.000000279379 -1140.61727921732 -0.000000662276 -1140.61727927115 -0.000000053829 -1140.61727930310 -0.000000031950 -1140.61727930562 -0.000000002515 -1140.61727930564 -0.000000000020 -1140.61727930566 -0.000000000026 -1140.61727931 18 1.136564521995e+03 -6.386284659800e+03 2.249898309472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.19520878e-01 -1.09059491e+00 -3.86186546e-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 37 38 39 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013560359 -0.020305506 -0.015055160 0.053285985 -0.018841954 0.047364532 -0.000935549 0.035276274 -0.064209465 -0.011205801 -0.012858154 -0.003990096 -0.033712904 0.041809855 0.034795913 0.017429950 0.058759763 0.015676244 -0.024045274 -0.002865057 0.010401215 0.003871838 0.014708311 -0.000333051 -0.009231526 -0.004336541 0.010077771 -0.014021934 0.000741325 -0.000434104 -0.047635715 0.018581521 -0.049552291 0.006357445 -0.034864989 0.061026494 0.001801100 0.008139780 0.012125421 0.041057263 -0.015526847 -0.026979951 0.000555027 0.001542715 -0.015012051 0.001433789 -0.007148806 0.010586392 -0.032102406 -0.050011340 -0.020113555 -0.003378128 -0.002547975 0.011333360 -0.000140863 -0.005520758 0.001136252 -0.003470394 0.011517190 0.003002069 0.004954089 -0.008909394 -0.003718158 0.001697385 0.008735790 -0.003890097 0.008150578 0.001519763 -0.006876789 0.003839018 -0.000988958 -0.002276804 0.003505131 0.001956326 -0.000296045 0.003218164 0.002239888 -0.000930420 0.003782744 -0.000933945 -0.002357169 -0.005003698 -0.018976635 -0.003603890 -0.001502729 -0.002866770 0.001623632 -0.002764333 0.003222909 0.000177415 0.003901986 0.001011183 0.001651537 0.002153326 -0.001142482 0.002498141 0.000732757 -0.000849134 -0.001743925 0.006956664 0.003866279 0.000515084 -0.001476779 -0.004421756 0.002674059 0.000311746 -0.000664525 0.000977796 0.002895682 -0.003800600 -0.001643381 0.001193425 0.004247407 -0.001499067 0.003982581 0.000505847 -0.003127858 0.064209465 0.018485149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.63740748373 -1140.63748739854 -0.000079914810 -1140.63757598992 -0.000088591379 -1140.63757329589 0.000002694024 -1140.63757708694 -0.000003791049 -1140.63757704387 0.000000043067 -1140.63757714350 -0.000000099623 -1140.63757715416 -0.000000010663 -1140.63757715455 -0.000000000390 -1140.63757715467 -0.000000000115 -1140.63757715466 0.000000000006 -1140.63757715 11 1.135454941200e+03 -6.330198046645e+03 2.222499974919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.874176 -18.806716 -18.800096 -18.783969 -18.782291 -18.749215 -14.121983 -14.038037 -10.064927 -10.048818 -10.046660 -10.045903 -9.982876 -9.956661 -9.948711 -9.948277 -9.917548 -9.910537 -9.910318 -9.909814 -9.908377 -9.907828 -9.905383 -1.077540 -1.009499 -1.007208 -0.988430 -0.980894 -0.926880 -0.878176 -0.862827 -0.780345 -0.751977 -0.726912 -0.700496 -0.676636 -0.665938 -0.639359 -0.631506 -0.597819 -0.588549 -0.555943 -0.549530 -0.532977 -0.513664 -0.493775 -0.476627 -0.469544 -0.460328 -0.448003 -0.442925 -0.428524 -0.424065 -0.422683 -0.418211 -0.414958 -0.405953 -0.397843 -0.395498 -0.391030 -0.382279 -0.380760 -0.377270 -0.375727 -0.367344 -0.362124 -0.357326 -0.352322 -0.337970 -0.328189 -0.327279 -0.313194 -0.311344 -0.310154 -0.296083 -0.283693 -0.263741 -0.259284 -0.250775 -0.235764 -0.234714 -0.228909 -0.227473 -0.224978 -0.088714 -0.084912 -0.050356 -0.042871 -0.040316 -0.030140 -0.010047 0.052493 0.058781 0.070026 0.075492 0.087791 0.093406 0.096550 0.098269 0.102539 0.106347 0.113998 0.120219 0.123725 0.128743 0.133069 0.134522 0.137039 0.149641 0.152130 0.157544 0.159913 0.166045 0.171646 0.183265 0.187607 0.193074 0.199103 0.204970 0.208753 0.220662 0.223578 0.225188 0.228707 0.234884 0.242329 0.249279 0.261779 0.269360 0.273942 0.276495 0.280797 0.288208 0.295637 0.297449 0.311545 0.315554 0.319838 0.325594 0.327422 0.329797 0.340990 0.345349 0.346606 0.354316 0.362115 0.364522 0.365000 0.367273 0.372397 0.381540 0.387313 0.393476 0.398172 0.403122 0.414677 0.421291 0.431122 0.440201 0.447877 0.458604 0.461314 0.468185 0.482559 0.488880 0.493060 0.505767 0.508131 0.514975 0.530152 0.546818 0.555219 0.583585 0.585460 0.601640 0.611792 0.614851 0.622640 0.645804 0.651472 0.671171 0.676952 0.678352 0.688263 0.713481 0.719218 0.720489 0.738561 0.754392 0.775728 0.784076 0.795032 0.797575 0.813281 0.817806 0.837605 0.853520 0.857411 0.868023 0.881112 0.894005 0.905636 0.911251 0.915536 0.924288 0.950472 0.958495 0.963962 0.980006 0.987326 0.995941 1.015365 1.024397 1.031404 1.046175 1.089124 1.090082 1.101081 1.109189 1.118365 1.140737 1.148087 1.165646 1.182569 1.229159 1.250096 1.282342 1.323149 1.355913 1.369640 1.381403 1.456482 1.484837 1.616798 1.655579 1.675227 1.681738 1.698075 1.743186 22.293761 22.315869 22.351711 22.388070 22.416567 22.519190 22.539545 22.551083 22.584235 22.594980 22.610526 22.620392 22.651749 22.670616 22.772819 31.396449 31.478742 41.474856 41.488911 41.515668 41.517034 41.521744 41.538888 29.115752 29.116277 29.116162 29.116995 29.116913 29.117728 22.044780 22.045140 15.955709 15.959307 15.957242 15.957434 15.958071 15.957994 15.956156 15.955870 15.955442 15.956326 15.954996 15.956105 15.955920 15.956270 15.954771 2.402181 2.598934 2.433585 2.667985 2.801115 2.747856 2.094289 2.100760 1.501109 1.672709 1.636740 1.642789 1.607838 1.849419 1.614301 1.778213 1.593683 1.653278 1.724317 1.428550 1.534511 1.551074 1.677975 1.538970 1.346599 1.236729 2.040594 1.525692 1.549664 1.644409 1.695005 1.599070 1.501870 1.617581 1.437487 1.562476 1.946600 2.181362 1.831534 1.370084 1.330289 1.922442 1.613970 1.408070 1.419538 1.282465 1.147704 1.635184 1.607630 2.314065 1.719361 1.565935 2.364330 2.306758 2.365579 2.267728 2.280131 2.385498 1.220919 1.921664 1.571910 2.203351 2.327083 1.548715 2.340217 1.377419 3.095905 2.416649 2.207963 1.906189 1.503586 1.347677 1.387541 1.798099 1.449742 1.718765 1.544930 1.242914 1.897090 1.425635 1.684986 1.328477 1.811458 1.747569 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2.690698 2.689529 2.914482 2.732249 2.713322 2.713163 3.067228 2.807775 3.379891 2.800135 3.715569 2.869800 2.918755 3.524175 2.963222 5.116880 5.137592 5.140436 5.183961 5.341613 5.204029 57.409513 57.408859 57.400945 57.400826 57.407138 57.409801 57.401709 57.406505 57.404050 57.399462 57.379771 57.376854 57.386811 57.395447 57.381189 80.074715 80.074035 105.843778 105.844173 105.844782 105.842585 105.845113 105.845730 1.135454941200D+03 PT7720.600S 2018-03-29T14:50:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.218390 -0.138861 -0.144973 -0.265418 -0.142295 -0.265192 -0.138814 -0.393014 -0.506215 -0.507019 0.208691 0.211899 -0.215142 0.282427 -0.690196 -0.502232 0.314073 0.480503 -0.412303 -0.362490 -0.228294 -0.240910 -0.237901 0.267689 0.267572 0.267635 0.267417 0.289549 0.238678 0.237229 0.245825 0.344893 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0.238374 0.249334 0.356369 0.245411 0.222691 0.233277 0.272781 0.227203 0.228195 0.229495 0.00000 -7.90790435e-01 -1.07195057e+00 -5.20193372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0100 -2.7246 -1.3222 3.6348 -95.2745 -130.0276 -143.4279 6.5970 -7.2881 -3.8634 27.6355 -7.1176 -20.5180 6.5970 -7.2881 -3.8634 -208.2748 -36.3291 -22.0927 7.2482 -98.5094 -10.2550 68.1375 8.1516 -17.9658 -9.1678 -11512.5049 -1127.9681 -1322.5289 215.5838 -241.9578 -66.6532 79.2560 400.0754 124.6757 -2251.8510 -2530.6352 -386.2013 12.9696 110.3598 -62.0002 0 -1140.6375772 4.954E-9 2.201E-5 20.5463437,-5.2917464,-15.2545973,4.9046829,-5.4185233,-2.8723628 C01 [X(C15H16N2O6)] -0.7907904 -1.0719506 -0.5201934 @ -0.000021948 -0.000011648 0.000036757 -0.000037924 -0.000007739 -0.000026863 -0.000012931 -0.000025253 0.000006658 0.000031118 -0.000010807 0.000051039 0.000050348 -0.000062057 0.000007924 0.000003295 -0.000050130 -0.000001159 -0.000000363 -0.000017451 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-0.000006361 0.000006737 0.000001283 0.000007247 -0.000007179 -0.000006114 -0.000010980 -0.000010774 -0.000003051 0.000006560 -0.000004107 -0.000002241 -0.000003747 0.000004237 -0.000004727 0.000002582 0.000002384 304.17029999999977 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000284671 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.17029999999977 0 1 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10958.inp" -scrdir="/scratch/" chk=000284671-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 000284671 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000133 0.000045 0.090404 0.027545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.731538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.6055903831 262 616 262 84 84 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912738 0.000000 2.880296 4.714411 0.000000 4.560706 6.019428 7.089029 0.000000 2.367295 3.776300 3.502879 5.779220 0.000000 4.809928 6.456093 7.180981 2.365679 4.987172 0.000000 1.420909 2.374873 2.369678 5.881015 2.687028 6.165315 0.000000 2.650631 4.792346 5.055087 2.268848 3.640085 2.346301 4.064304 0.000000 3.722557 2.513796 3.693563 7.905597 4.328425 8.264312 2.348580 6.290360 0.000000 3.717220 3.694991 2.515373 8.199543 4.237716 8.457744 2.349828 6.360470 1.553947 0.000000 2.491677 1.244422 3.601045 6.432149 3.397759 6.805480 1.424519 4.890540 1.533185 2.474268 0.000000 2.476576 3.601498 1.246437 6.974954 3.243188 7.172711 1.422637 5.029305 2.469417 1.530787 2.421959 0.000000 2.429692 4.792350 4.390870 3.656187 2.486643 2.861858 3.714994 1.463986 5.947610 5.841150 4.680770 4.477183 0.000000 1.465121 3.620835 3.384692 4.662432 1.231881 4.164618 2.400433 2.484142 4.509321 4.442172 3.331480 3.203475 1.524337 0.000000 3.259431 5.990463 4.210107 4.530389 3.210527 3.703113 4.397381 2.520457 6.670152 6.202134 5.618761 4.719415 1.558419 2.493326 0.000000 6.031549 7.272229 8.580618 1.504971 7.068459 2.794179 7.341823 3.652824 9.304190 9.671029 7.806088 8.466354 4.917676 6.020446 5.728982 0.000000 3.958144 5.699548 6.430093 1.402298 4.698387 1.261191 5.343877 1.378230 7.476917 7.672057 6.010899 6.382922 2.467988 3.665023 3.419696 2.457493 0.000000 6.907931 8.514415 9.186616 2.497702 7.945217 3.452828 8.273919 4.401948 10.370415 10.565154 8.913808 9.255938 5.583100 6.863034 6.028519 1.513296 3.270296 0.000000 7.648541 9.238931 9.791486 3.373489 8.964928 4.785635 8.960462 5.333839 11.010355 11.177367 9.605159 9.888502 6.607729 7.815749 6.945242 2.544696 4.395200 1.417958 0.000000 7.343875 9.191000 9.454222 3.328194 8.037172 3.323146 8.756623 4.716665 10.955354 11.033452 9.511487 9.648328 5.614862 7.045623 5.831964 2.545127 3.563229 1.419639 2.447250 0.000000 8.675092 10.480135 10.587411 4.610903 9.941923 5.738200 10.002335 6.344884 12.123406 12.165137 10.757184 10.817284 7.507694 8.797659 7.596375 3.845166 5.462674 2.458477 1.412919 2.828608 0.000000 8.405766 10.436313 10.274433 4.575576 9.112073 4.587183 9.818352 5.833270 12.071885 12.031371 10.671972 10.596387 6.648171 8.119052 6.591450 3.843159 4.816094 2.456244 2.823661 1.412299 2.448291 0.000000 9.020567 11.030195 10.815370 5.104975 10.010194 5.658024 10.399214 6.562756 12.620769 12.567818 11.250923 11.149200 7.527003 8.935630 7.438085 4.353361 5.639126 2.840066 2.448006 2.450902 1.414456 1.415148 0.000000 4.417452 2.833050 4.424147 8.543826 4.508942 8.694854 3.114184 6.897291 1.102750 2.228740 2.153698 3.246784 6.430797 4.936815 7.217384 9.894859 8.024591 11.025446 11.752166 11.562828 12.898193 12.724316 13.353637 0.000000 4.378430 2.860363 4.403589 8.275395 5.324302 8.897613 3.077943 6.871828 1.103431 2.228319 2.156000 3.224437 6.720835 5.361624 7.472528 9.648109 8.019125 10.732057 11.262990 11.433214 12.395077 12.548485 13.000125 1.776220 0.000000 4.397873 4.439294 2.854100 8.739303 5.222227 9.201291 3.102711 6.999630 2.231030 1.103050 3.256899 2.157917 6.597844 5.294077 6.841247 10.223786 8.328689 11.055275 11.549714 11.580031 12.492947 12.519393 12.953544 2.987733 2.416261 0.000000 4.384307 4.389801 2.846310 8.938357 4.337071 8.947479 3.092754 6.967958 2.226180 1.103243 3.223294 2.150011 6.245144 4.808469 6.505703 10.400928 8.276736 11.282995 11.971414 11.649146 12.936010 12.636644 13.250444 2.410260 3.004587 1.776332 0.000000 3.303570 5.226337 5.280530 3.884584 2.701881 2.421152 4.486577 2.078538 6.563909 6.571248 5.272438 5.302482 1.104347 2.132934 2.179332 4.913746 2.525707 5.624210 6.807218 5.498811 7.714485 6.586315 7.619366 6.899025 7.387252 7.418116 6.875613 0.000000 3.061947 5.958423 3.565735 4.762429 3.584403 4.448885 4.097223 2.816063 6.375261 5.757128 5.437155 4.229887 2.207262 2.771713 1.103431 6.064905 3.898294 6.303557 7.032062 6.248992 7.640738 6.924467 7.592501 7.051268 7.097418 6.248986 6.142509 3.102904 0.000000 3.737801 6.319059 4.180971 5.537249 3.005198 4.420222 4.641716 3.465477 6.753900 6.174068 5.850908 4.766389 2.204390 2.720898 1.103638 6.694092 4.332600 7.008249 7.979917 6.697476 8.595516 7.417794 8.340802 7.184025 7.656716 6.873176 6.288894 2.516234 1.793674 0.000000 4.180629 6.869415 5.242386 4.329318 4.188859 3.330787 5.412330 2.750521 7.715679 7.280516 6.599310 5.785365 2.175067 3.446066 1.102469 5.327706 3.241369 5.397670 6.332463 5.009630 6.854396 5.652240 6.550997 8.273233 8.484790 7.889567 7.605007 2.495477 1.798271 1.795020 0.000000 2.322984 4.466159 4.716102 2.379405 3.961734 3.236535 3.675654 1.020687 5.869488 5.940791 4.506008 4.640560 2.167072 2.736610 3.017283 3.880808 2.076189 4.627733 5.328592 5.166505 6.363641 6.226412 6.760913 6.598511 6.327847 6.461395 6.672078 2.992927 2.938475 3.998595 3.363595 0.000000 6.272028 7.358510 8.902992 2.118747 6.965257 2.405088 7.573885 3.868103 9.493281 9.923012 7.968366 8.745156 4.931339 6.041222 5.851988 1.103462 2.535146 2.178529 3.407869 2.723713 4.591841 4.107451 4.871641 9.976332 9.910525 10.572647 10.577901 4.683292 6.367917 6.707818 5.442346 4.318845 0.000000 6.391567 7.291467 9.010301 2.051804 7.634144 3.751328 7.605132 4.288182 9.407410 9.894646 7.922517 8.789515 5.643188 6.573882 6.555735 1.101176 3.259632 2.179285 2.685467 3.441657 4.084229 4.615055 4.873248 10.014471 9.634459 10.396159 10.695417 5.713348 6.796794 7.545207 6.256343 4.313652 1.812411 0.000000 7.620009 8.971594 9.817988 3.458776 9.144486 5.283813 8.849631 5.529437 10.769858 11.023364 9.388217 9.820008 6.909667 7.968398 7.374768 2.747784 4.701600 2.178834 1.097125 3.441037 2.178652 3.920786 3.441887 11.539006 10.919901 11.340621 11.884220 7.195649 7.370448 8.445740 6.896327 5.353036 3.723931 2.456915 0.000000 7.054021 8.870539 9.199150 3.366527 7.445267 2.607177 8.465877 4.408655 10.656228 10.749265 9.203771 9.372660 5.105270 6.557658 5.385378 2.738486 3.202745 2.173884 3.436153 1.095878 3.924408 2.185109 3.447964 11.180996 11.215894 11.381652 11.288027 4.803712 5.975777 6.146228 4.562814 5.048804 2.525306 3.768207 4.340247 0.000000 9.372307 11.133882 11.190908 5.431844 10.790392 6.760700 10.650093 7.179692 12.717859 12.747458 11.393639 11.428832 8.384992 9.616346 8.438940 4.721661 6.386492 3.449677 2.178340 3.924365 1.095762 3.442132 2.180260 13.540271 12.916589 12.997259 13.562373 8.670082 8.378949 9.458580 7.732553 7.082207 5.537656 4.778989 2.508043 5.020160 0.000000 8.926669 11.061623 10.660852 5.379452 9.400426 4.960873 10.342445 6.363471 12.631474 12.520783 11.251416 11.055957 6.979315 8.491247 6.775096 4.719711 5.384645 3.447486 3.919425 2.176126 3.441516 1.095768 2.180077 13.245886 13.177986 13.043132 13.052321 6.821263 7.189246 7.481928 5.752892 6.862973 4.815857 5.572281 5.016550 2.516714 4.348114 0.000000 9.934408 12.040470 11.571193 6.166837 10.901709 6.639629 11.304796 7.519304 13.549669 13.422994 12.210974 11.981606 8.415488 9.839471 8.184408 5.449320 6.653238 3.936025 3.441446 3.443909 2.180484 2.181880 1.095960 14.302666 13.932676 13.774407 14.090846 8.519268 8.300355 9.044233 7.250183 7.708074 5.947328 5.949166 4.347484 4.354937 2.511999 2.512635 0.000000 C15H16N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:15,23,21,22,19,20,9,10,16,13,18,11,12,14,17,8,7,2,3,5,6,4,1/E:(3,4)(5,6)(7,8)(12,13)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1,21.1/rA:39OO1O1OO1O1NNCCC3C3CC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;;s9;s2s7s9;s3s7s10;s8;s1s5s13;s13;s4;s4s6s8;s16;s18;s18;s19;s20;s21s22;s9;s9;s10;s10;s13;s15;s15;s15;s8;s16;s16;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6153541 0.0907389 0.0883160 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= 14535 NPrTT= 75222 LenC2= 11382 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.10D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1140.05610970438 -1138.44784901130 1.608260693085 -1139.67633602261 -1.228487011318 -1140.54429844552 -0.867962422908 -1140.55495531502 -0.010656869501 -1140.63036322619 -0.075407911171 -1140.63632953105 -0.005966304854 -1140.63726827104 -0.000938739992 -1140.63738806098 -0.000119789947 -1140.63745962136 -0.000071560377 -1140.63746317079 -0.000003549429 -1140.63751609870 -0.000052927905 -1140.63751602490 0.000000073792 -1140.63751665071 -0.000000625803 -1140.63751678416 -0.000000133450 -1140.63751682123 -0.000000037076 -1140.63751682617 -0.000000004935 -1140.63751682632 -0.000000000148 -1140.63751682633 -0.000000000012 -1140.63751682631 0.000000000017 -1140.63751683 20 1.135455290243e+03 -6.330198843707e+03 2.222500446255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629165. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.07D+02 6.46D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.62D+02 3.23D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 7.14D-01 9.02D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.40D-04 2.06D-03. 95 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 9.45D-08 3.48D-05. 14 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.39D-12 3.24D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.80D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.356 -14.346 182.209 -11.640 -1.310 156.063 341.878 -27.147 363.370 -30.094 -9.415 318.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3294.800S 2018-03-29T15:04:44.000+02:00 -18.87417 -18.80670 -18.80009 -18.78396 -18.78229 -18.74921 -14.12197 -14.03803 -10.06491 -10.04881 -10.04665 -10.04590 -9.98287 -9.95666 -9.94871 -9.94827 -9.91755 -9.91054 -9.91032 -9.90982 -9.90838 -9.90782 -9.90538 -1.07754 -1.00949 -1.00721 -0.98843 -0.98089 -0.92688 -0.87817 -0.86282 -0.78036 -0.75197 -0.72691 -0.70050 -0.67663 -0.66594 -0.63936 -0.63150 -0.59782 -0.58855 -0.55594 -0.54953 -0.53298 -0.51366 -0.49377 -0.47663 -0.46954 -0.46034 -0.44800 -0.44292 -0.42852 -0.42406 -0.42268 -0.41821 -0.41496 -0.40595 -0.39784 -0.39550 -0.39103 -0.38228 -0.38076 -0.37727 -0.37572 -0.36734 -0.36212 -0.35732 -0.35232 -0.33797 -0.32818 -0.32728 -0.31319 -0.31134 -0.31015 -0.29608 -0.28369 -0.26373 -0.25928 -0.25077 -0.23576 -0.23471 -0.22891 -0.22747 -0.22498 -0.08871 -0.08491 -0.05036 -0.04286 -0.04031 -0.03014 -0.01004 0.05249 0.05881 0.07004 0.07551 0.08780 0.09342 0.09655 0.09827 0.10253 0.10635 0.11400 0.12023 0.12375 0.12874 0.13308 0.13453 0.13704 0.14965 0.15215 0.15755 0.15992 0.16608 0.17166 0.18327 0.18761 0.19310 0.19912 0.20500 0.20880 0.22067 0.22359 0.22519 0.22874 0.23493 0.24235 0.24930 0.26177 0.26938 0.27396 0.27658 0.28076 0.28824 0.29564 0.29747 0.31158 0.31556 0.31987 0.32564 0.32743 0.32981 0.34097 0.34537 0.34661 0.35434 0.36213 0.36451 0.36501 0.36727 0.37241 0.38155 0.38734 0.39348 0.39821 0.40314 0.41468 0.42132 0.43114 0.44020 0.44790 0.45861 0.46134 0.46818 0.48256 0.48889 0.49306 0.50580 0.50818 0.51501 0.53014 0.54684 0.55523 0.58361 0.58549 0.60163 0.61180 0.61486 0.62262 0.64582 0.65145 0.67116 0.67695 0.67837 0.68828 0.71348 0.71923 0.72048 0.73857 0.75440 0.77570 0.78405 0.79500 0.79759 0.81327 0.81784 0.83760 0.85356 0.85742 0.86803 0.88113 0.89400 0.90563 0.91125 0.91552 0.92430 0.95049 0.95848 0.96396 0.98002 0.98730 0.99593 1.01533 1.02441 1.03139 1.04618 1.08912 1.09008 1.10108 1.10918 1.11837 1.14073 1.14809 1.16565 1.18257 1.22913 1.25009 1.28234 1.32315 1.35592 1.36964 1.38141 1.45650 1.48484 1.61684 1.65560 1.67520 1.68178 1.69812 1.74317 22.29376 22.31587 22.35172 22.38808 22.41657 22.51918 22.53955 22.55108 22.58424 22.59498 22.61054 22.62040 22.65175 22.67061 22.77282 31.39646 31.47875 41.47486 41.48892 41.51567 41.51705 41.52175 41.53889 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.225196 -0.173462 -0.184638 -0.284771 -0.169378 -0.307237 -0.118646 -0.389402 -0.499886 -0.501132 0.212649 0.219654 -0.201209 0.284959 -0.655089 -0.477476 0.322596 0.468670 -0.387590 -0.367951 -0.225586 -0.228726 -0.232776 0.272586 0.271485 0.271035 0.273411 0.294703 0.235260 0.238372 0.249304 0.356360 0.245443 0.222752 0.233273 0.272713 0.227211 0.228187 0.229526 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 O O O O O O N N C C C C C C C C C C C C C C C -0.225196 -0.173462 -0.184638 -0.284771 -0.169378 -0.307237 -0.118646 -0.033042 0.044185 0.043315 0.212649 0.219654 0.093495 0.284959 0.067847 -0.009282 0.322596 0.468670 -0.154318 -0.095238 0.001625 -0.000539 -0.003250 0.00000 7.77103048e-01 -3.12436618e-01 1.15919814e+00 2.40355875e+02 -1.43455535e+01 1.82208770e+02 -1.16395079e+01 -1.31013213e+00 1.56063163e+02 -8.2284 -4.8348 -0.0004 0.0001 0.0005 1.0930 6.2991 15.2152 21.8995 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1151 13.3179 21.5526 27.1757 37.5893 43.8315 50.9474 66.9634 79.0030 80.8823 107.7934 116.9079 150.2097 168.7904 193.8934 223.3742 248.5026 273.7097 310.9437 317.3263 348.2160 363.3657 383.3016 404.5557 407.6718 482.5013 505.0192 533.5768 546.4694 551.2702 561.8590 574.4448 596.6242 617.1881 620.3220 632.2925 655.0690 682.6100 698.4939 705.4857 734.8928 753.7744 760.0978 815.8580 818.2195 857.5740 860.6976 895.1274 934.6649 957.6692 978.5561 983.0285 988.8740 991.0066 998.8690 1000.7037 1005.9127 1017.3811 1027.7517 1034.4735 1075.6038 1090.9574 1125.2045 1147.5807 1164.1783 1173.3658 1181.2448 1188.9722 1207.8046 1208.9802 1222.0951 1231.3737 1239.5354 1282.6243 1292.9110 1294.7575 1321.4984 1330.2955 1350.7630 1382.7129 1385.7363 1437.0012 1442.8892 1452.9114 1461.8839 1465.7271 1467.6700 1484.4925 1487.2182 1594.6266 1614.8905 1647.2148 1664.4628 1704.6156 1734.5852 2999.1776 3030.5866 3037.9127 3039.2537 3050.9719 3085.5874 3102.4307 3106.4410 3112.1154 3113.7813 3119.8950 3127.8692 3140.0416 3150.8908 3164.7911 3575.1565 6.3625 5.4386 4.6088 5.4163 5.7767 6.2121 5.1100 4.8504 2.6048 4.3932 7.3753 5.5616 5.3663 6.3058 3.0422 1.1926 6.1216 7.2418 9.3172 7.4502 2.9431 8.6336 3.8093 2.8468 3.3197 4.1458 5.2399 3.5566 3.3428 3.5971 4.7738 1.3193 3.9619 6.3207 5.3022 6.2402 5.9230 6.3455 7.0361 2.0145 4.5681 11.1823 2.2267 3.4815 1.4820 1.6006 2.8660 2.1830 1.4939 2.8079 1.9179 1.4607 4.1140 4.0892 2.8162 1.3359 2.1824 5.4923 2.2156 4.6847 2.6567 1.5198 3.7556 1.1950 11.4327 1.0545 2.8077 1.1325 2.1306 1.1204 2.8466 2.9394 1.1581 1.3452 2.2646 1.5030 1.2464 1.2570 1.2734 1.1868 8.0018 1.0735 2.1827 1.0895 1.1442 1.0953 1.0925 2.1238 1.7636 6.1101 6.0789 9.2643 12.6086 12.6295 12.2514 1.0340 1.0594 1.0586 1.0630 1.0847 1.1036 1.1019 1.1010 1.1073 1.1021 1.0866 1.0873 1.0921 1.0964 1.1016 1.0777 0.0001 0.0006 0.0013 0.0024 0.0048 0.0070 0.0078 0.0128 0.0096 0.0169 0.0505 0.0448 0.0713 0.1058 0.0674 0.0351 0.2227 0.3197 0.5308 0.4420 0.2103 0.6716 0.3297 0.2745 0.3251 0.5687 0.7874 0.5966 0.5882 0.6441 0.8879 0.2565 0.8309 1.4186 1.2021 1.4699 1.4975 1.7421 2.0226 0.5907 1.4536 3.7434 0.7580 1.3654 0.5846 0.6935 1.2509 1.0306 0.7689 1.5173 1.0820 0.8317 2.3703 2.3661 1.6555 0.7882 1.3011 3.3495 1.3789 2.9537 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