Gaussian 09 GINC-KIMIK2073 CBGUSER 000254306 EM64L-G09RevD.01 14-Feb-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 310.23949999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,7,8,9,4,3,1,2/E:(15,16)/CRV:9.3,10.3,12.1,13.1,15.1,16.1/rA:39SSOOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20889.inp" -scrdir="/scratch/" chk=000254306.chk nprocshared=4 mem=3GB #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 000254306 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 32 32 16 16 16 16 16 16 16 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 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 1 1 2 2 2 3 3 4 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 15 15 17 17 17 18 18 18 19 19 19 20 20 20 2 15 7 8 9 14 17 16 18 14 16 39 11 13 24 12 14 21 16 22 23 15 25 26 27 28 19 29 30 20 31 32 33 34 35 36 37 38 2.0577 1.821 1.6782 1.4242 1.4209 1.374 1.465 1.369 1.4668 1.2041 1.2105 0.9712 1.4916 1.4973 1.0348 1.5363 1.5401 1.1243 1.502 1.1202 1.1149 1.5266 1.1195 1.1162 1.1103 1.1134 1.5134 1.1046 1.1052 1.513 1.1058 1.1044 1.0966 1.1009 1.0977 1.097 1.0976 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 7 7 8 14 16 2 11 11 13 10 10 10 12 12 14 11 11 11 16 16 22 10 10 10 15 15 25 3 3 5 1 1 1 13 13 27 4 4 6 3 3 3 19 19 29 4 4 4 20 20 31 17 17 17 33 33 34 18 18 18 36 36 37 1 2 2 2 2 2 2 3 4 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 7 8 9 8 9 9 17 18 39 13 24 24 12 14 21 14 21 21 16 22 23 22 23 23 15 25 26 25 26 26 5 11 11 13 27 28 27 28 28 6 12 12 19 29 30 29 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 103.0869 96.9689 109.7355 110.1041 105.8033 107.0105 123.7103 118.2962 118.2715 117.4977 112.5081 109.9052 110.0394 111.3192 105.4653 113.3906 107.9433 109.8565 108.6057 112.234 109.9659 110.5523 109.0632 110.7545 103.9408 106.5159 109.2122 113.0499 110.5548 111.1234 106.4161 123.0047 107.58 129.3763 109.3664 111.2179 106.7685 112.3197 111.0259 105.9682 122.8345 108.7516 128.4014 109.5784 108.4864 100.8408 112.7604 113.4145 111.0033 109.9036 100.5081 108.4052 113.4298 112.7883 111.0169 111.4995 111.2102 111.6702 107.4026 107.7604 107.0683 111.3997 111.7125 111.2568 107.6576 107.2952 107.2911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 2 2 2 1 8 9 17 17 14 14 14 18 18 16 16 16 13 13 13 24 24 24 11 11 11 24 24 24 10 10 10 14 14 14 21 21 21 10 10 12 12 21 21 11 11 22 22 23 23 10 10 10 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 15 15 15 7 7 7 14 14 17 17 17 16 16 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 8 9 13 27 28 39 39 39 5 11 19 29 30 6 12 20 31 32 12 14 21 12 14 21 15 25 26 15 25 26 16 22 23 16 22 23 16 22 23 3 5 3 5 3 5 4 6 4 6 4 6 1 27 28 1 27 28 1 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 69.112 178.7049 -41.9016 -82.7644 41.8665 157.0296 139.7026 26.8631 -106.749 5.657 -176.4211 78.3748 -45.1204 -161.7879 0.047 -178.7688 -76.7243 163.4571 46.9603 159.773 -83.4123 35.2961 36.7801 153.5949 -87.6967 161.2658 41.8503 -76.4129 -75.8166 164.7679 46.5047 -68.1804 53.4152 167.6173 176.5261 -61.8784 52.3238 58.2638 179.8593 -65.9385 87.3213 -94.9333 -153.5941 24.1513 -34.5335 143.2119 -142.6753 38.5944 95.2141 -83.5162 -18.5855 162.6842 -171.7494 64.2645 -54.1859 -53.2107 -177.1969 64.3528 64.7219 -59.2642 -177.7146 172.975 -67.1789 52.358 -66.0829 53.7632 173.3 61.1638 -178.9901 -59.4533 -171.3601 -50.9146 68.9655 -59.7497 60.6958 -179.4241 67.5531 -172.0013 -52.1213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 234 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= 13861 NPrTT= 68371 LenC2= 11404 LenP2D= 34304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.35D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00150 0.00259 0.00298 0.00396 0.00469 0.00553 0.00585 0.00589 0.00705 0.00737 0.00826 0.00865 0.01374 0.01985 0.02131 0.04011 0.04103 0.04452 0.04685 0.04766 0.05054 0.05103 0.05126 0.05345 0.05521 0.05548 0.05599 0.05634 0.05655 0.05675 0.05844 0.05863 0.05887 0.06927 0.08699 0.09111 0.09576 0.11223 0.11610 0.11624 0.11764 0.12655 0.13088 0.13240 0.13752 0.13772 0.14125 0.14486 0.15966 0.15995 0.15999 0.16004 0.16027 0.16042 0.16667 0.17083 0.17801 0.18634 0.19722 0.20639 0.21185 0.22274 0.22479 0.22964 0.23338 0.24050 0.24301 0.24600 0.24988 0.25037 0.25232 0.26465 0.27038 0.27606 0.28601 0.29873 0.30112 0.31033 0.31162 0.31238 0.31566 0.31629 0.31983 0.32091 0.32411 0.32674 0.32821 0.33053 0.33114 0.33186 0.33199 0.33216 0.33587 0.33633 0.33936 0.33985 0.34043 0.34127 0.36117 0.36333 0.37925 0.40763 0.42904 0.50427 0.50983 0.53383 0.61749 0.95913 1.01664 1.08248 RFO step: Lambda=-3.57844137D-08. 1 2 3 0.00218195 0.00000233 0.00000000 0.00000139 0.00000004 0.00000004 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 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 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 4.66208 3.53800 3.51989 3.05558 3.06759 2.63146 2.83892 2.61948 2.83968 2.36312 2.38109 1.89694 2.78939 2.77356 1.94692 2.92999 2.92380 2.10272 2.86644 2.09054 2.07947 2.91916 2.08498 2.10191 2.09779 2.08906 2.89198 2.08622 2.08099 2.89147 2.08099 2.08603 2.08933 2.08413 2.08620 2.08941 2.08542 2.08382 1.66798 1.68463 2.02691 1.87126 1.87384 1.88750 2.07510 2.03629 2.03849 1.86898 2.07180 1.96968 2.01310 1.94691 1.88835 1.94418 1.88266 1.91997 1.87916 1.97181 1.88280 1.91627 1.89674 1.91657 1.87689 1.89589 1.89271 1.98030 1.91480 1.90491 1.87466 2.16534 1.91986 2.19772 1.94908 1.86496 1.87531 1.93671 1.94901 1.88504 2.15398 1.94977 2.17925 1.93246 1.88806 1.80352 1.94609 1.96120 1.92630 1.93029 1.80222 1.89075 1.96005 1.94670 1.92762 1.91179 1.93586 1.93849 1.88596 1.88564 1.90467 1.91124 1.93748 1.93627 1.88717 1.88579 1.90451 1.82052 -2.49051 -0.12241 -1.85231 0.26850 2.28795 2.81760 0.72292 -1.53619 0.06568 -3.05227 1.45823 -0.67910 -2.72151 -0.00092 -3.12301 -1.50638 2.67653 0.63210 2.78159 -1.43350 0.62870 0.34691 2.41500 -1.80598 2.60896 0.52885 -1.55243 -1.25642 2.94665 0.86538 -1.00171 1.09522 3.13568 -3.07320 -0.97627 1.06418 1.16486 -3.02139 -0.98093 1.44402 -1.67338 -2.73063 0.43515 -0.65924 2.50654 -2.19085 0.97059 2.00341 -1.11834 -0.04522 3.11622 -2.98491 1.21952 -0.88464 -0.91871 -2.99746 1.18157 1.13097 -0.94778 -3.05194 3.06793 -1.13497 0.98640 -1.11214 0.96815 3.08952 1.06112 3.14141 -1.02040 -3.05427 -0.97184 1.14892 -1.05113 1.03131 -3.13112 1.12345 -3.07729 -0.95654 0.00008 0.00000 -0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00036 0.00013 0.00015 -0.00019 -0.00020 -0.00023 0.00065 0.00061 0.00070 0.00147 0.00142 0.00152 0.00145 0.00136 0.00148 0.00061 0.00052 0.00065 -0.00072 -0.00070 -0.00067 -0.00087 -0.00085 -0.00082 -0.00070 -0.00068 -0.00065 0.00085 0.00086 0.00081 0.00082 0.00066 0.00067 -0.00112 -0.00110 -0.00112 -0.00111 -0.00109 -0.00108 0.00048 0.00036 0.00030 0.00051 0.00038 0.00033 0.00048 0.00035 0.00030 -0.00025 -0.00025 -0.00021 -0.00025 -0.00026 -0.00021 -0.00026 -0.00027 -0.00022 -0.00013 -0.00008 -0.00011 -0.00014 -0.00009 -0.00012 -0.00009 -0.00004 -0.00007 0.00038 -0.00002 -0.00016 0.00000 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00006 0.00013 -0.00010 0.00002 0.00007 -0.00005 0.00000 0.00001 0.00012 -0.00009 -0.00006 -0.00009 0.00003 0.00000 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-0.00002 -0.00058 -0.00043 -0.00054 -0.00015 0.00003 -0.00007 0.00242 0.00219 0.00228 -0.00042 -0.00061 0.00058 0.00060 0.00058 0.00020 0.00019 -0.00021 -0.00022 -0.00026 0.00078 0.00076 0.00084 0.00194 0.00192 0.00199 0.00178 0.00172 0.00183 0.00060 0.00054 0.00065 -0.00071 -0.00068 -0.00069 -0.00088 -0.00084 -0.00086 -0.00070 -0.00066 -0.00068 0.00055 0.00036 0.00054 0.00035 0.00039 0.00019 -0.00151 -0.00153 -0.00154 -0.00155 -0.00144 -0.00146 0.00038 0.00029 0.00025 0.00043 0.00034 0.00031 0.00036 0.00027 0.00024 -0.00037 -0.00035 -0.00034 -0.00037 -0.00036 -0.00034 -0.00039 -0.00037 -0.00036 -0.00020 -0.00012 -0.00018 -0.00020 -0.00012 -0.00018 -0.00017 -0.00009 -0.00014 4.66244 3.53795 3.51965 3.05558 3.06768 2.63146 2.83889 2.61946 2.83966 2.36309 2.38109 1.89693 2.78939 2.77370 1.94697 2.93001 2.92378 2.10279 2.86645 2.09056 2.07947 2.91901 2.08500 2.10195 2.09780 2.08908 2.89198 2.08622 2.08100 2.89147 2.08099 2.08603 2.08934 2.08413 2.08619 2.08940 2.08541 2.08383 1.66789 1.68459 2.02711 1.87115 1.87394 1.88751 2.07497 2.03631 2.03852 1.86906 2.07155 1.96942 2.01282 1.94685 1.88856 1.94425 1.88257 1.91993 1.87907 1.97185 1.88279 1.91635 1.89676 1.91648 1.87684 1.89581 1.89276 1.98031 1.91486 1.90498 1.87453 2.16532 1.91991 2.19769 1.94908 1.86495 1.87522 1.93685 1.94900 1.88499 2.15395 1.94970 2.17936 1.93249 1.88805 1.80353 1.94607 1.96118 1.92632 1.93020 1.80225 1.89077 1.96009 1.94669 1.92763 1.91175 1.93590 1.93849 1.88597 1.88563 1.90465 1.91128 1.93748 1.93621 1.88721 1.88578 1.90450 1.81993 -2.49094 -0.12295 -1.85246 0.26852 2.28788 2.82002 0.72511 -1.53391 0.06526 -3.05287 1.45881 -0.67850 -2.72093 -0.00072 -3.12282 -1.50659 2.67631 0.63184 2.78237 -1.43274 0.62954 0.34885 2.41692 -1.80398 2.61074 0.53056 -1.55060 -1.25582 2.94719 0.86603 -1.00243 1.09454 3.13498 -3.07408 -0.97712 1.06333 1.16417 -3.02205 -0.98161 1.44457 -1.67302 -2.73009 0.43550 -0.65885 2.50674 -2.19236 0.96906 2.00187 -1.11989 -0.04666 3.11476 -2.98454 1.21981 -0.88439 -0.91828 -2.99712 1.18187 1.13133 -0.94751 -3.05170 3.06756 -1.13532 0.98606 -1.11251 0.96779 3.08918 1.06073 3.14104 -1.02076 -3.05448 -0.97196 1.14874 -1.05133 1.03118 -3.13130 1.12328 -3.07738 -0.95668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.008620 0.002182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.985980e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 15 15 17 17 17 18 18 18 19 19 19 20 20 20 2 15 7 8 9 14 17 16 18 14 16 39 11 13 24 12 14 21 16 22 23 15 25 26 27 28 19 29 30 20 31 32 33 34 35 36 37 38 2.4671 1.8722 1.8626 1.6169 1.6233 1.3925 1.5023 1.3862 1.5027 1.2505 1.26 1.0038 1.4761 1.4677 1.0303 1.5505 1.5472 1.1127 1.5169 1.1063 1.1004 1.5448 1.1033 1.1123 1.1101 1.1055 1.5304 1.104 1.1012 1.5301 1.1012 1.1039 1.1056 1.1029 1.104 1.1057 1.1036 1.1027 -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|-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 2 1 1 1 7 7 8 14 16 2 11 11 13 10 10 10 12 12 14 11 11 11 16 16 22 10 10 10 15 15 25 3 3 5 1 1 1 13 13 27 4 4 6 3 3 3 19 19 29 4 4 4 20 20 31 17 17 17 33 33 34 18 18 18 36 36 37 1 2 2 2 2 2 2 3 4 7 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 15 7 8 9 8 9 9 17 18 39 13 24 24 12 14 21 14 21 21 16 22 23 22 23 23 15 25 26 25 26 26 5 11 11 13 27 28 27 28 28 6 12 12 19 29 30 29 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 95.5684 96.5224 116.1336 107.2154 107.3632 108.1461 118.8944 116.6708 116.7967 107.0847 118.7054 112.8544 115.3419 111.5498 108.1942 111.3932 107.8686 110.0064 107.6677 112.9761 107.8766 109.794 108.6754 109.8112 107.5378 108.6265 108.4441 113.4627 109.7098 109.1432 107.41 124.0647 110.0 125.92 111.6739 106.8541 107.4472 110.9651 111.6701 108.0047 123.4142 111.7135 124.862 110.7217 108.178 103.334 111.5028 112.3686 110.3691 110.5977 103.2598 108.3319 112.3026 111.5377 110.4443 109.5372 110.9163 111.0672 108.0575 108.0393 109.1296 109.5059 111.0093 110.9399 108.1266 108.0481 109.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 2 2 2 1 8 9 17 17 14 14 14 18 18 16 16 16 13 13 13 24 24 24 11 11 11 24 24 24 10 10 10 14 14 14 21 21 21 10 10 12 12 21 21 11 11 22 22 23 23 10 10 10 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 15 15 15 7 7 7 14 14 17 17 17 16 16 18 18 18 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 8 9 13 27 28 39 39 39 5 11 19 29 30 6 12 20 31 32 12 14 21 12 14 21 15 25 26 15 25 26 16 22 23 16 22 23 16 22 23 3 5 3 5 3 5 4 6 4 6 4 6 1 27 28 1 27 28 1 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 104.3079 -142.6959 -7.0134 -106.1297 15.3837 131.0899 161.4368 41.4202 -88.0174 3.7633 -174.882 83.5502 -38.9093 -155.9309 -0.0529 -178.9352 -86.3092 153.3539 36.2164 159.3732 -82.1336 36.0221 19.8764 138.3696 -103.4748 149.4823 30.3007 -88.9475 -71.9876 168.8307 49.5825 -57.3939 62.7513 179.661 -176.0816 -55.9364 60.9733 66.7417 -173.1131 -56.2034 82.7365 -95.8776 -156.4533 24.9325 -37.7714 143.6144 -125.5265 55.6105 114.7869 -64.0761 -2.5909 178.5461 -171.023 69.8734 -50.686 -52.6382 -171.7418 67.6989 64.7998 -54.3039 -174.8632 175.7793 -65.029 56.5166 -63.7207 55.4709 177.0165 60.798 179.9896 -58.4648 -174.997 -55.6821 65.8284 -60.2255 59.0894 -179.4001 64.3691 -176.316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.23949999999985 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,7,8,9,4,3,1,2/E:(15,16)/CRV:9.3,10.3,12.1,13.1,15.1,16.1/rA:39SSOOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057687 0.000000 4.980118 6.310021 0.000000 8.231262 8.482480 5.716589 0.000000 6.268909 7.691401 2.267197 5.085909 0.000000 6.398748 6.438227 5.286868 2.266340 5.110802 0.000000 2.808639 1.678215 5.551341 7.481089 7.134269 5.610257 0.000000 2.870843 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14.3749 -15.7209 1.8467 218.4732 -38.4515 57.0703 62.5453 46.0187 87.5906 20.5521 28.2336 55.8258 1.6272 -7440.4291 -3079.0530 -1911.2159 -244.7509 -1427.2903 -385.2031 529.1856 -1034.9615 574.9221 -1633.6172 -1740.8829 -932.9635 187.8448 -393.5173 -147.4047 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 0 310.23949999999985 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,4,3,1;7,8,9,2/E:;(2,3)/CRV:9.3,10.3,12.1,13.1,16.1;2.1,3.1,4.3/rA:39S1S3OOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467066 0.000000 5.048921 7.087526 0.000000 8.190319 8.733830 5.780348 0.000000 6.352271 8.150378 2.335295 5.178245 0.000000 6.482875 6.724560 5.473193 2.330832 5.013703 0.000000 3.255738 1.862646 7.226554 8.591650 8.620109 6.858932 0.000000 3.495005 1.616944 8.452424 10.330283 9.531208 8.271950 2.807413 0.000000 3.330475 1.623298 7.142294 7.822731 7.794212 5.643672 2.826289 2.790372 0.000000 4.130241 5.281422 3.063777 4.281735 3.286309 2.895529 5.641205 6.812276 4.748466 0.000000 5.271271 6.615008 2.409709 3.574266 2.495543 3.085157 6.745626 8.161816 6.163697 1.476083 0.000000 6.607888 7.681048 3.698165 2.403767 2.844568 2.464441 7.855128 9.242535 6.957395 2.502819 1.550485 0.000000 2.833328 4.152373 3.207037 5.406528 4.242075 3.957338 4.389369 5.676749 4.001894 1.467702 2.532605 3.844114 0.000000 5.503750 7.285550 1.392509 4.784462 1.250508 4.500288 7.572560 8.722344 7.027183 2.449257 1.547208 2.503997 3.224485 0.000000 1.872227 3.238524 4.153881 6.597760 4.937593 4.812507 4.096674 4.602032 3.151640 2.447183 3.770087 4.939118 1.544750 4.171254 0.000000 6.959814 7.554852 4.933679 1.386168 4.332998 1.260021 7.601619 9.137499 6.633296 2.996129 2.557525 1.516854 4.211381 3.882327 5.291801 0.000000 5.675520 7.951022 1.502294 7.116335 2.785281 6.862644 8.216293 9.163559 8.157760 4.370170 3.813565 4.944318 4.420582 2.464544 5.040752 6.296411 0.000000 8.936106 9.096232 7.123034 1.502692 6.628395 2.772662 8.838717 10.658592 8.063545 5.297749 4.852031 3.801902 6.283303 6.184924 7.402435 2.461235 8.513554 0.000000 5.076964 7.446560 2.495172 7.970375 3.344638 7.312975 8.006289 8.487997 7.730126 4.586004 4.487282 5.660313 4.475261 3.212435 4.604631 6.959571 1.530373 9.322581 0.000000 8.743979 8.743698 7.320564 2.493407 7.305400 3.349399 8.190207 10.292905 7.849514 5.558711 5.193565 4.536968 6.231361 6.626836 7.438129 3.234393 8.777995 1.530101 9.634350 0.000000 5.404315 6.711166 2.493636 3.606437 3.276447 3.455800 6.535939 8.281472 6.406153 2.148296 1.112713 2.196050 2.695418 2.162632 4.165409 2.873537 3.977330 4.795806 4.868071 4.842818 0.000000 6.784350 7.882713 4.028024 3.093794 2.571532 2.816879 8.301515 9.380768 7.070993 2.754195 2.163534 1.106267 4.204653 2.670674 5.010956 2.144602 5.077207 4.402027 5.579748 5.344540 3.089311 0.000000 7.446406 8.642392 3.852883 2.416439 2.938857 3.330622 8.703160 10.213089 7.993265 3.446382 2.184134 1.100406 4.676076 2.740556 5.867003 2.154801 4.981660 3.919004 5.925541 4.678814 2.503687 1.779993 0.000000 4.588854 5.283250 4.055632 3.905987 3.930629 2.090245 5.702933 6.819869 4.450786 1.030265 2.102751 2.527355 2.123683 3.273267 2.817229 2.545133 5.356605 4.733592 5.528371 5.079134 2.764260 2.678451 3.597963 0.000000 2.952275 4.732835 2.430604 5.832257 4.005640 4.742180 4.810798 6.164694 4.881081 2.096694 2.609812 4.122742 1.103323 2.890488 2.180180 4.749900 3.566644 6.838850 3.740309 6.741931 2.560861 4.553314 4.759060 2.995340 0.000000 3.056044 3.823858 3.997283 5.359348 5.156176 3.896937 3.665711 5.414269 3.680027 2.165940 3.087176 4.260706 1.112284 4.063781 2.179525 4.285765 5.289593 6.022819 5.467007 5.725525 2.938021 4.794821 5.068175 2.491150 1.785743 0.000000 2.437773 2.837112 5.087021 6.583698 5.586157 4.539327 3.914130 4.219663 2.268422 2.797919 4.257618 5.178958 2.201296 4.894919 1.110100 5.259320 6.051394 7.208893 5.619071 7.262278 4.707927 5.188467 6.200923 2.753934 3.104725 2.495679 0.000000 2.443039 4.063724 3.968942 6.887028 4.436461 5.179374 5.119077 5.238412 3.942475 2.654076 3.854964 4.959290 2.206699 3.902841 1.105483 5.544334 4.620974 7.822775 3.952407 8.042937 4.459880 4.822356 5.857526 3.102963 2.594297 3.111553 1.792500 0.000000 6.665537 8.888400 2.123785 7.087938 2.474327 7.087095 9.192158 10.131340 8.969330 4.863725 4.087930 4.923441 5.192143 2.593623 5.853042 6.379451 1.103979 8.549191 2.190747 8.957980 4.343668 4.955505 4.780955 5.775728 4.444188 6.078357 6.795313 5.353566 0.000000 5.925469 8.233641 2.057336 7.662872 3.774864 7.520819 8.304997 9.407461 8.607438 5.044485 4.451523 5.658901 4.871912 3.286648 5.572688 6.935720 1.101215 9.022728 2.199413 9.133536 4.354942 5.944623 5.615523 6.060898 3.873845 5.597848 6.631937 5.295547 1.810454 0.000000 9.973182 10.192674 7.808360 2.056662 7.154512 3.758180 9.926932 11.756528 9.151795 6.220462 5.621947 4.426433 7.271143 6.829953 8.413483 3.273510 9.136434 1.101214 10.024274 2.198356 5.565099 4.958099 4.316635 5.698611 7.764991 7.058896 8.249596 8.775226 9.060866 9.641516 0.000000 8.819168 8.786396 7.477674 2.126050 6.845610 2.450863 8.685485 10.299451 7.607010 5.277992 5.100512 4.037570 6.293072 6.462874 7.226162 2.581001 8.866878 1.103881 9.518371 2.190869 5.224605 4.427668 4.386374 4.539115 6.994557 6.049765 6.882208 7.629506 8.935527 9.461259 1.811198 0.000000 5.876830 8.294862 3.448665 8.974357 4.153813 8.392681 8.883048 9.219583 8.671344 5.687925 5.543534 6.656596 5.551699 4.190637 5.590449 8.002328 2.167059 10.355753 1.105628 10.685919 5.896702 6.531774 6.840045 6.620627 4.784634 6.526520 6.603104 4.889816 2.550493 2.542840 11.020383 10.570780 0.000000 5.163875 7.394226 2.800665 7.667922 2.871616 6.890058 8.147568 8.449667 7.480618 4.273967 4.287965 5.283903 4.412669 3.024530 4.389818 6.587879 2.182541 9.016045 1.102876 9.474373 4.904609 5.005135 5.639913 5.107565 3.917696 5.491062 5.284049 3.558550 2.517914 3.112409 9.708330 9.112563 1.787369 0.000000 4.120083 6.548761 2.735681 8.176894 4.025988 7.298635 7.095348 7.524795 6.994605 4.436895 4.606427 5.947540 3.987568 3.612980 3.955937 7.097080 2.185270 9.438814 1.103971 9.614597 4.891797 5.955397 6.342896 5.385066 3.218789 4.915308 5.020334 3.413314 3.109231 2.550688 10.227651 9.596729 1.788049 1.798077 0.000000 9.546140 9.313290 8.409025 3.446817 8.378942 4.160323 8.698007 10.809299 8.358421 6.533082 6.264935 5.581710 7.153136 7.715622 8.286508 4.210625 9.873494 2.166448 10.706672 1.105667 5.924735 6.325650 5.734642 5.975629 7.717729 6.569478 8.014030 8.935928 10.062807 10.220176 2.537526 2.554524 11.765970 10.533004 10.656720 0.000000 9.006011 9.204352 7.151681 2.725810 7.297356 4.027315 8.521077 10.773594 8.464358 5.835911 5.244585 4.679084 6.446907 6.575884 7.786594 3.630200 8.571664 2.183991 9.568063 1.103559 4.712185 5.607296 4.604883 5.535830 6.788107 5.950063 7.755375 8.385499 8.722204 8.823008 2.552196 3.108124 10.581909 9.511289 9.582849 1.788735 0.000000 7.775000 7.674330 6.856002 2.805239 7.046961 2.888949 7.095922 9.214467 6.813407 4.883483 4.745679 4.361702 5.390522 6.254220 6.549318 3.064442 8.348256 2.182474 9.100621 1.102710 4.376924 5.184336 4.714120 4.391099 5.964907 4.783808 6.338934 7.238439 8.651565 8.692701 3.111685 2.514424 10.176065 8.962199 8.973357 1.787160 1.797503 0.000000 4.162984 2.361297 8.218612 9.264464 9.580022 7.506639 1.003819 2.837537 3.207796 6.534859 7.650958 8.690648 5.341104 8.537179 5.013148 8.322233 9.219323 9.379518 8.999609 8.656371 7.427371 9.140311 9.548958 6.507775 5.801922 4.571876 4.708049 6.021588 10.194067 9.296004 10.465289 9.181098 9.865803 9.128724 8.077824 9.057679 9.027521 7.555737 0.000000 0.2584751 0.1383515 0.0965571 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= 242 242 242 242 242 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 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= 13861 NPrTT= 68371 LenC2= 11192 LenP2D= 33401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.50D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1767.50405977996 -1767.11548295203 0.388576827934 -1767.94166338743 -0.826180435402 -1768.09000983303 -0.148346445601 -1768.22830199755 -0.138292164518 -1768.28486991495 -0.056567917403 -1768.29281041974 -0.007940504783 -1768.29321594151 -0.000405521771 -1768.29344814941 -0.000232207899 -1768.29345777078 -0.000009621370 -1768.29344448705 0.000013283722 -1768.29344256103 0.000001926024 -1768.29344545477 -0.000002893737 -1768.29344549300 -0.000000038235 -1768.29344554196 -0.000000048956 -1768.29344554948 -0.000000007522 -1768.29344554974 -0.000000000257 -1768.29344554971 0.000000000025 -1768.29344554977 -0.000000000052 -1768.29344555 19 1.764295993363e+03 -8.135356777517e+03 2.619976077772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74439050e+00 -5.75647867e-01 -3.87564125e-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 16 16 8 8 8 8 8 8 8 7 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 1 1 1 -0.023146748 -0.068365678 0.055410516 0.087104888 -0.075644039 0.028557413 -0.004130435 0.002074456 -0.018827011 0.013735600 -0.011040655 0.007480671 0.019017655 -0.009393579 0.067920200 -0.051824754 0.041794153 -0.026127357 0.063065837 -0.008706354 -0.009543678 -0.155070203 -0.064353083 -0.139392177 0.004676777 0.207668158 0.074517552 0.000159139 -0.001780722 -0.011937724 0.000392858 0.000050114 0.009383987 0.001275613 -0.009657427 0.012826512 0.011045232 -0.002043346 0.005147393 -0.005902018 0.018060941 -0.060361729 0.013530942 0.010808760 0.013233845 0.038784406 -0.037514596 0.025265979 0.002843618 -0.007703948 -0.007028186 0.008144916 0.004116192 0.006724534 -0.006987944 -0.000017923 0.008689701 -0.003261168 0.001691596 -0.011215674 -0.002903041 0.001351910 0.005960335 -0.002141948 -0.001119612 -0.007619609 -0.005711890 0.006118634 -0.003767090 0.001395500 -0.001793580 -0.000026497 -0.001252319 0.011059888 0.003420120 -0.001267294 -0.000618648 0.004052902 -0.002012020 -0.002968738 -0.003591957 -0.000031051 -0.001141552 -0.006541802 -0.001263637 -0.002380590 0.000678061 -0.000836191 -0.005263327 0.005359212 -0.001140590 0.006558191 -0.004217542 0.001347564 0.002218027 -0.001752195 -0.000579485 -0.005741198 0.000495209 0.002057897 0.000292784 0.001766651 -0.002368875 0.000556232 -0.004935530 0.003079208 0.004746086 -0.000844334 0.004019870 -0.003475930 0.000929516 -0.001873142 0.000879061 0.000897500 -0.001972767 0.000679342 -0.020987715 0.207668158 0.035096434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1768.41365000227 -1768.41366641878 -0.000016416513 -1768.41364236154 0.000024057242 -1768.41366601040 -0.000023648857 -1768.41366290865 0.000003101754 -1768.41366746704 -0.000004558392 -1768.41366752428 -0.000000057239 -1768.41366753334 -0.000000009062 -1768.41366753424 -0.000000000905 -1768.41366753468 -0.000000000440 -1768.41366753471 -0.000000000027 -1768.41366753 11 1.761866049941e+03 -7.953125576845e+03 2.530985767441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.311671 -88.120658 -18.823900 -18.822674 -18.809943 -18.800923 -18.799648 -18.779843 -18.777511 -14.010669 -10.048865 -10.042140 -9.975026 -9.969758 -9.969646 -9.942376 -9.939668 -9.933765 -9.905472 -9.905388 -7.902280 -7.719360 -5.922360 -5.921391 -5.918374 -5.744307 -5.738511 -5.727467 -1.025440 -1.022934 -1.006095 -0.947719 -0.946748 -0.924129 -0.909598 -0.854307 -0.754322 -0.728966 -0.717595 -0.703992 -0.657448 -0.640933 -0.614145 -0.600746 -0.578902 -0.551653 -0.514957 -0.507649 -0.484537 -0.478708 -0.475848 -0.455048 -0.452181 -0.447775 -0.436534 -0.432111 -0.424363 -0.420860 -0.411390 -0.407616 -0.403070 -0.393736 -0.378029 -0.370965 -0.368473 -0.366830 -0.363773 -0.356805 -0.352892 -0.341076 -0.336405 -0.331861 -0.329479 -0.322344 -0.308144 -0.306015 -0.291182 -0.284320 -0.274881 -0.272798 -0.272443 -0.267252 -0.257079 -0.250800 -0.248620 -0.226833 -0.195432 -0.180931 -0.103384 -0.070631 -0.059848 -0.043404 -0.016769 0.023376 0.033555 0.041658 0.045403 0.067664 0.073860 0.080294 0.088151 0.093179 0.095157 0.105164 0.112844 0.116005 0.126781 0.131872 0.142177 0.143144 0.144508 0.151427 0.155493 0.158746 0.165848 0.170048 0.174752 0.180105 0.181401 0.185650 0.192311 0.192887 0.207831 0.218906 0.229868 0.239463 0.243459 0.246880 0.247279 0.257644 0.263632 0.265928 0.282058 0.288500 0.292012 0.297292 0.310106 0.315539 0.319014 0.334328 0.347667 0.352426 0.364312 0.373207 0.385275 0.389988 0.409191 0.410118 0.417957 0.429181 0.445462 0.451358 0.453287 0.465405 0.473000 0.479475 0.489297 0.500550 0.516069 0.524552 0.528797 0.537547 0.549017 0.569345 0.593684 0.596476 0.617687 0.620971 0.655207 0.672056 0.676710 0.693435 0.703217 0.706114 0.721189 0.742466 0.748926 0.757299 0.770492 0.779617 0.792053 0.797523 0.803023 0.807108 0.813879 0.844135 0.852017 0.856748 0.869046 0.882607 0.887639 0.902694 0.914580 0.921902 0.955840 0.976549 0.984521 0.990605 1.018907 1.029878 1.040061 1.045777 1.056039 1.071869 1.074774 1.083442 1.100833 1.108745 1.121698 1.130647 1.150023 1.170252 1.218938 1.237095 1.242308 1.273867 1.294536 1.335444 1.363996 1.418358 1.509248 1.525994 1.660408 1.666445 1.713983 1.740464 4.978095 5.022793 5.031324 5.107008 5.124629 5.175281 7.094468 7.330516 22.352082 22.441531 22.473566 22.477817 22.514707 22.581644 22.600667 22.601876 22.612647 22.641147 31.495354 41.334868 41.366916 41.423867 41.484536 41.494419 41.532867 41.538876 191.285238 191.557693 121.098397 121.096414 29.115722 29.115641 29.119429 29.118627 29.118567 29.117011 29.116839 22.048227 15.956847 15.956570 15.958384 15.959593 15.959607 15.956100 15.958503 15.954681 15.956816 15.956794 18.407302 18.395668 17.469638 17.475647 17.478623 17.454926 17.462046 17.477406 2.482343 2.489578 2.616068 2.803817 2.817420 2.781030 2.891118 1.769244 1.576696 1.733780 1.595130 1.609609 2.072248 2.127388 2.171367 1.786159 1.561387 1.709625 1.711211 1.720075 1.280600 2.269945 1.271373 1.366316 1.497207 1.525160 1.684926 1.737078 2.561900 1.717047 1.438266 1.678369 1.609962 1.518294 1.434034 1.665498 1.271503 1.928154 1.447406 1.347473 1.451595 1.429965 1.346516 1.535694 1.435710 1.655901 1.839971 1.909926 2.217060 2.325217 2.320530 2.324093 2.279997 2.278221 2.478240 2.340621 2.426287 1.932517 1.869135 2.892536 3.266304 2.316961 2.364687 3.221032 2.398352 2.705242 2.259355 2.152533 1.586435 1.396093 1.228027 1.181520 1.168344 1.285663 1.208721 1.341558 1.264904 1.174413 1.687532 1.875526 1.467523 1.259881 1.088488 1.239966 1.237223 1.397401 1.334163 1.324742 1.359714 1.406396 1.437817 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0.67870 0.85894 0.93256 0.92865 0.11062 0.22388 0.21241 1.17422 0.81441 0.72781 0.67560 0.94029 0.92909 0.85081 0.23301 0.21733 0.09997 0.51111 0.23819 0.50000 0.22247 0.50717 0.23761 0.48392 0.18721 0.51150 0.23864 0.51030 0.24894 0.49575 0.18166 0.50296 0.20079 0.51030 0.25245 0.51550 0.25593 0.51552 0.25585 0.50993 0.25080 0.50637 0.26922 0.50794 0.24052 0.50836 0.26608 0.50639 0.27061 0.50838 0.26259 0.50836 0.24142 0.47368 0.14797 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 S S O O O O O O O N 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 H H H 0.089900 0.968315 -0.275102 -0.255931 -0.230660 -0.265713 -0.557954 -0.494675 -0.494999 -0.363311 -0.158455 -0.572763 -0.280970 0.291255 -0.762291 0.277854 -0.264760 -0.262982 -0.661813 -0.662525 0.250699 0.277521 0.255213 0.328865 0.249858 0.240754 0.322594 0.296253 0.237253 0.228575 0.228630 0.239269 0.224410 0.251534 0.225555 0.222998 0.229030 0.250216 0.378351 0.00000 2.29508210e+00 -7.26392479e-01 -1.31566824e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8335 -1.8463 -0.3344 6.1279 -143.7384 -120.2357 -135.7753 15.1845 -11.1102 -6.3356 -10.4886 13.0141 -2.5255 15.1845 -11.1102 -6.3356 259.5796 -59.7588 62.6696 65.3244 39.4828 67.6542 -9.6961 49.1834 53.3134 8.9866 -8062.9496 -3309.6152 -2319.0214 57.4174 -1622.5380 -207.2602 590.1714 -1091.3901 608.6991 -1690.2117 -1657.2657 -975.5252 213.5732 -435.7830 -181.8009 0 -1768.4136675 6.45E-9 1.635E-5 -7.7980135,9.6756479,-1.8776344,11.2893199,-8.2601781,-4.7103638 C01 [X(C10H19N1O7S2)] 2.2950821 -0.7263925 -0.1315668 @ 0.000033628 -0.000060886 0.000037438 -0.000002837 0.000035781 -0.000102781 -0.000009460 -0.000009421 0.000004369 0.000007184 0.000006104 -0.000009441 0.000000838 0.000001029 -0.000011245 0.000015379 -0.000002773 -0.000008379 -0.000047569 0.000002893 0.000052125 0.000009658 0.000004113 0.000000815 0.000000489 0.000009842 0.000013397 -0.000006313 0.000008936 0.000047931 -0.000000353 -0.000008262 0.000015976 0.000003425 -0.000004127 -0.000019988 -0.000010860 -0.000014576 -0.000023978 0.000009982 0.000009529 0.000004430 0.000010496 0.000004025 0.000000956 -0.000030656 0.000002795 0.000008499 0.000009370 0.000006862 -0.000004729 -0.000002023 -0.000000903 0.000009411 -0.000001233 0.000000279 0.000003278 0.000011224 -0.000000406 -0.000008552 0.000002827 0.000000571 -0.000008273 0.000010849 0.000001844 0.000007888 -0.000002186 0.000001170 0.000004419 0.000002910 0.000006466 -0.000016387 -0.000006933 -0.000002782 -0.000000394 0.000004458 -0.000001613 -0.000003269 -0.000011831 0.000001650 0.000001155 0.000001619 -0.000001470 -0.000000383 -0.000000150 0.000002394 0.000002446 0.000001327 -0.000002765 0.000003694 -0.000000633 0.000001578 -0.000000837 0.000000591 0.000001741 -0.000003798 0.000003183 -0.000000371 -0.000000394 -0.000000527 0.000001765 0.000000358 0.000002693 0.000002219 0.000003788 -0.000006372 -0.000000868 -0.000001772 -0.000004508 0.000000438 0.000001019 -0.000004385 -0.000001285 -0.000000937 0.000006699 -0.000001515 0.000002146 310.23949999999985 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,4,3,1;7,8,9,2/E:;(2,3)/CRV:9.3,10.3,12.1,13.1,16.1;2.1,3.1,4.3/rA:39S1S3OOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000254306 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C10H19NO7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.23949999999985 0 1 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,4,3,1;7,8,9,2/E:;(2,3)/CRV:9.3,10.3,12.1,13.1,16.1;2.1,3.1,4.3/rA:39S1S3OOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1222.inp" -scrdir="/scratch/" chk=000254306-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 000254306 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 32 32 16 16 16 16 16 16 16 14 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 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 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 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| 0.000235 0.000046 0.153248 0.027635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.328218e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.8601436966 254 580 254 87 87 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 0 310.23949999999985 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,4,3,1;7,8,9,2/E:;(2,3)/CRV:9.3,10.3,12.1,13.1,16.1;2.1,3.1,4.3/rA:39S1S3OOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467066 0.000000 5.048921 7.087526 0.000000 8.190319 8.733829 5.780347 0.000000 6.352271 8.150379 2.335295 5.178245 0.000000 6.482875 6.724560 5.473192 2.330831 5.013704 0.000000 3.255737 1.862646 7.226554 8.591650 8.620108 6.858932 0.000000 3.495005 1.616944 8.452424 10.330282 9.531208 8.271950 2.807412 0.000000 3.330474 1.623297 7.142294 7.822731 7.794213 5.643673 2.826288 2.790371 0.000000 4.130241 5.281421 3.063777 4.281735 3.286309 2.895529 5.641205 6.812275 4.748466 0.000000 5.271271 6.615008 2.409709 3.574266 2.495543 3.085157 6.745625 8.161815 6.163697 1.476083 0.000000 6.607889 7.681049 3.698164 2.403768 2.844568 2.464441 7.855128 9.242535 6.957396 2.502820 1.550485 0.000000 2.833329 4.152373 3.207037 5.406528 4.242075 3.957338 4.389369 5.676749 4.001895 1.467702 2.532604 3.844113 0.000000 5.503751 7.285550 1.392509 4.784461 1.250508 4.500287 7.572559 8.722343 7.027183 2.449257 1.547207 2.503997 3.224484 0.000000 1.872227 3.238523 4.153881 6.597760 4.937594 4.812508 4.096674 4.602032 3.151640 2.447183 3.770087 4.939118 1.544751 4.171254 0.000000 6.959815 7.554852 4.933679 1.386167 4.332998 1.260021 7.601619 9.137499 6.633297 2.996130 2.557525 1.516854 4.211381 3.882326 5.291801 0.000000 5.675520 7.951022 1.502294 7.116335 2.785280 6.862644 8.216292 9.163558 8.157760 4.370170 3.813565 4.944318 4.420582 2.464544 5.040752 6.296411 0.000000 8.936106 9.096232 7.123033 1.502692 6.628395 2.772662 8.838717 10.658592 8.063546 5.297750 4.852031 3.801902 6.283302 6.184923 7.402435 2.461234 8.513553 0.000000 5.076964 7.446560 2.495173 7.970375 3.344638 7.312975 8.006289 8.487997 7.730126 4.586004 4.487282 5.660313 4.475261 3.212435 4.604631 6.959571 1.530373 9.322580 0.000000 8.743979 8.743698 7.320563 2.493407 7.305400 3.349398 8.190207 10.292904 7.849514 5.558711 5.193565 4.536969 6.231361 6.626836 7.438129 3.234393 8.777995 1.530102 9.634350 0.000000 5.404314 6.711166 2.493635 3.606438 3.276447 3.455800 6.535939 8.281471 6.406153 2.148297 1.112714 2.196051 2.695417 2.162632 4.165409 2.873538 3.977330 4.795806 4.868071 4.842819 0.000000 6.784350 7.882713 4.028024 3.093794 2.571532 2.816879 8.301514 9.380768 7.070993 2.754195 2.163534 1.106267 4.204653 2.670675 5.010957 2.144601 5.077208 4.402026 5.579749 5.344540 3.089312 0.000000 7.446405 8.642391 3.852882 2.416440 2.938857 3.330622 8.703159 10.213088 7.993265 3.446382 2.184134 1.100406 4.676075 2.740555 5.867003 2.154801 4.981659 3.919004 5.925541 4.678814 2.503687 1.779993 0.000000 4.588854 5.283250 4.055632 3.905987 3.930630 2.090246 5.702932 6.819868 4.450786 1.030265 2.102751 2.527355 2.123682 3.273267 2.817229 2.545133 5.356605 4.733592 5.528371 5.079134 2.764261 2.678452 3.597963 0.000000 2.952275 4.732835 2.430603 5.832257 4.005640 4.742181 4.810798 6.164694 4.881081 2.096695 2.609812 4.122742 1.103323 2.890488 2.180181 4.749900 3.566644 6.838851 3.740309 6.741932 2.560860 4.553315 4.759059 2.995340 0.000000 3.056044 3.823858 3.997283 5.359348 5.156176 3.896937 3.665710 5.414269 3.680028 2.165941 3.087176 4.260706 1.112284 4.063780 2.179526 4.285765 5.289592 6.022820 5.467007 5.725525 2.938021 4.794821 5.068175 2.491150 1.785742 0.000000 2.437774 2.837112 5.087021 6.583698 5.586158 4.539327 3.914129 4.219663 2.268422 2.797919 4.257618 5.178958 2.201296 4.894918 1.110100 5.259320 6.051394 7.208892 5.619072 7.262278 4.707926 5.188467 6.200923 2.753933 3.104725 2.495679 0.000000 2.443040 4.063724 3.968943 6.887028 4.436461 5.179374 5.119076 5.238411 3.942475 2.654076 3.854964 4.959291 2.206700 3.902841 1.105484 5.544335 4.620974 7.822775 3.952408 8.042937 4.459880 4.822357 5.857526 3.102963 2.594298 3.111553 1.792501 0.000000 6.665537 8.888400 2.123785 7.087938 2.474327 7.087094 9.192157 10.131339 8.969330 4.863725 4.087930 4.923441 5.192143 2.593623 5.853042 6.379450 1.103979 8.549190 2.190747 8.957980 4.343668 4.955506 4.780954 5.775728 4.444187 6.078356 6.795313 5.353566 0.000000 5.925469 8.233641 2.057337 7.662872 3.774864 7.520819 8.304997 9.407460 8.607438 5.044486 4.451523 5.658901 4.871912 3.286648 5.572688 6.935720 1.101215 9.022727 2.199414 9.133536 4.354942 5.944623 5.615523 6.060898 3.873845 5.597847 6.631937 5.295547 1.810454 0.000000 9.973182 10.192674 7.808359 2.056662 7.154512 3.758179 9.926932 11.756528 9.151795 6.220462 5.621947 4.426433 7.271143 6.829952 8.413483 3.273510 9.136434 1.101213 10.024273 2.198357 5.565100 4.958099 4.316635 5.698611 7.764991 7.058896 8.249595 8.775227 9.060865 9.641516 0.000000 8.819168 8.786395 7.477673 2.126050 6.845610 2.450863 8.685485 10.299451 7.607010 5.277992 5.100512 4.037570 6.293071 6.462873 7.226161 2.581001 8.866877 1.103881 9.518371 2.190869 5.224605 4.427667 4.386374 4.539115 6.994556 6.049766 6.882207 7.629505 8.935526 9.461259 1.811199 0.000000 5.876830 8.294862 3.448666 8.974357 4.153813 8.392681 8.883048 9.219583 8.671344 5.687926 5.543534 6.656597 5.551700 4.190638 5.590449 8.002328 2.167059 10.355753 1.105628 10.685919 5.896701 6.531775 6.840045 6.620628 4.784634 6.526520 6.603104 4.889816 2.550493 2.542840 11.020383 10.570780 0.000000 5.163876 7.394226 2.800665 7.667922 2.871615 6.890057 8.147568 8.449666 7.480618 4.273967 4.287964 5.283902 4.412669 3.024530 4.389818 6.587878 2.182541 9.016045 1.102876 9.474372 4.904608 5.005135 5.639912 5.107564 3.917696 5.491062 5.284049 3.558550 2.517914 3.112409 9.708329 9.112562 1.787370 0.000000 4.120083 6.548762 2.735682 8.176895 4.025988 7.298635 7.095348 7.524795 6.994605 4.436896 4.606427 5.947541 3.987569 3.612980 3.955937 7.097081 2.185270 9.438814 1.103972 9.614597 4.891796 5.955398 6.342896 5.385066 3.218789 4.915308 5.020334 3.413314 3.109232 2.550688 10.227652 9.596729 1.788049 1.798078 0.000000 9.546140 9.313290 8.409025 3.446817 8.378942 4.160322 8.698007 10.809299 8.358421 6.533082 6.264936 5.581711 7.153136 7.715622 8.286509 4.210626 9.873494 2.166449 10.706672 1.105667 5.924735 6.325650 5.734642 5.975629 7.717729 6.569479 8.014029 8.935929 10.062807 10.220177 2.537526 2.554524 11.765971 10.533003 10.656721 0.000000 9.006011 9.204352 7.151681 2.725809 7.297356 4.027315 8.521077 10.773594 8.464359 5.835911 5.244585 4.679085 6.446907 6.575883 7.786594 3.630200 8.571664 2.183991 9.568063 1.103559 4.712185 5.607296 4.604884 5.535830 6.788107 5.950063 7.755375 8.385499 8.722204 8.823008 2.552197 3.108124 10.581909 9.511288 9.582849 1.788736 0.000000 7.775000 7.674330 6.856001 2.805238 7.046961 2.888949 7.095922 9.214466 6.813407 4.883483 4.745679 4.361702 5.390521 6.254219 6.549318 3.064442 8.348256 2.182474 9.100620 1.102709 4.376924 5.184336 4.714119 4.391099 5.964907 4.783808 6.338934 7.238439 8.651565 8.692701 3.111686 2.514424 10.176065 8.962198 8.973357 1.787160 1.797503 0.000000 4.162984 2.361297 8.218612 9.264463 9.580022 7.506639 1.003820 2.837537 3.207796 6.534858 7.650958 8.690649 5.341104 8.537178 5.013148 8.322234 9.219323 9.379518 8.999610 8.656371 7.427371 9.140311 9.548958 6.507774 5.801922 4.571875 4.708049 6.021588 10.194067 9.296003 10.465289 9.181098 9.865803 9.128723 8.077823 9.057678 9.027520 7.555736 0.000000 C10H19NO7S2 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 0 310.23949999999985 AuxInfo=1/0/N:20,19,18,17,13,15,12,11,16,14,10,6,5,4,3,1;7,8,9,2/E:;(2,3)/CRV:9.3,10.3,12.1,13.1,16.1;2.1,3.1,4.3/rA:39S1S3OOO1O1OO1O1NCCCC3CC3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;s10;s11;s10;s3s5s11;s1s13;s4s6s12;s3;s4;s17;s18;s11;s12;s12;s10;s13;s13;s15;s15;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2584751 0.1383515 0.0965571 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= 13861 NPrTT= 68371 LenC2= 11192 LenP2D= 33401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.50D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 243 243 243 243 243 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1767.55156476010 -1767.80790979110 -0.256345031002 -1767.51140286648 0.296506924619 -1765.50554851717 2.005854349310 -1765.50575750410 -0.000208986930 -1764.45376336585 1.051994138253 -1739.92256753827 24.531195827580 -1763.70547315266 -23.782905614386 -1759.16414943044 4.541323722216 -1768.05192500267 -8.887775572232 -1766.46220238940 1.589722613275 -1767.07033125294 -0.608128863543 -1768.35965542549 -1.289324172554 -1768.35222397088 0.007431454610 -1768.40572144760 -0.053497476718 -1768.41179879006 -0.006077342457 -1768.41190805162 -0.000109261557 -1768.41263784344 -0.000729791819 -1768.41330058662 -0.000662743189 -1768.41360593734 -0.000305350715 -1768.41363410041 -0.000028163067 -1768.41364596407 -0.000011863664 -1768.41364805043 -0.000002086356 -1768.41364892876 -0.000000878337 -1768.41364895461 -0.000000025842 -1768.41364895678 -0.000000002177 -1768.41364895763 -0.000000000843 -1768.41364895766 -0.000000000035 -1768.41364895767 -0.000000000015 -1768.41364896 29 1.761866143949e+03 -7.953125733506e+03 2.530985796903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712465. 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= 32385 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= 1.45D-14 1.00D-09 XBig12= 1.90D+04 1.36D+02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.43D+03 1.08D+01. 117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.87D+01 4.24D-01. 117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.21D-02 2.83D-02. 84 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.51D-06 1.58D-04. 9 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.57D-10 2.47D-06. 4 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 2.86D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.312 46.863 227.189 -9.155 -1.205 142.832 1514.486 277.451 510.048 -95.919 28.239 329.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3257S 2018-02-14T12:05:22.000+01:00 -88.31168 -88.12066 -18.82389 -18.82266 -18.80995 -18.80092 -18.79965 -18.77984 -18.77752 -14.01067 -10.04887 -10.04213 -9.97503 -9.96976 -9.96964 -9.94237 -9.93967 -9.93376 -9.90547 -9.90539 -7.90228 -7.71937 -5.92236 -5.92140 -5.91838 -5.74431 -5.73852 -5.72747 -1.02544 -1.02293 -1.00610 -0.94771 -0.94675 -0.92413 -0.90960 -0.85430 -0.75432 -0.72897 -0.71759 -0.70399 -0.65745 -0.64093 -0.61414 -0.60074 -0.57890 -0.55166 -0.51495 -0.50765 -0.48454 -0.47871 -0.47584 -0.45505 -0.45218 -0.44777 -0.43653 -0.43211 -0.42437 -0.42086 -0.41139 -0.40762 -0.40307 -0.39373 -0.37803 -0.37096 -0.36847 -0.36683 -0.36377 -0.35680 -0.35289 -0.34108 -0.33640 -0.33186 -0.32948 -0.32235 -0.30814 -0.30601 -0.29119 -0.28432 -0.27488 -0.27280 -0.27244 -0.26725 -0.25708 -0.25080 -0.24862 -0.22684 -0.19543 -0.18093 -0.10338 -0.07063 -0.05985 -0.04340 -0.01679 0.02337 0.03356 0.04166 0.04539 0.06765 0.07387 0.08028 0.08815 0.09317 0.09515 0.10517 0.11284 0.11600 0.12678 0.13187 0.14218 0.14314 0.14450 0.15143 0.15549 0.15874 0.16585 0.17003 0.17475 0.18010 0.18140 0.18565 0.19231 0.19289 0.20782 0.21889 0.22984 0.23947 0.24344 0.24688 0.24726 0.25764 0.26362 0.26592 0.28207 0.28850 0.29201 0.29728 0.31011 0.31555 0.31902 0.33434 0.34769 0.35241 0.36431 0.37317 0.38526 0.38999 0.40919 0.41011 0.41797 0.42918 0.44548 0.45137 0.45328 0.46538 0.47301 0.47948 0.48929 0.50052 0.51607 0.52456 0.52880 0.53754 0.54901 0.56933 0.59370 0.59647 0.61770 0.62098 0.65521 0.67206 0.67673 0.69344 0.70324 0.70612 0.72121 0.74247 0.74896 0.75731 0.77051 0.77962 0.79205 0.79752 0.80302 0.80710 0.81387 0.84413 0.85201 0.85675 0.86904 0.88261 0.88764 0.90268 0.91458 0.92191 0.95584 0.97656 0.98453 0.99060 1.01891 1.02987 1.04008 1.04578 1.05604 1.07186 1.07477 1.08344 1.10082 1.10875 1.12169 1.13064 1.15002 1.17026 1.21894 1.23709 1.24230 1.27386 1.29453 1.33545 1.36399 1.41835 1.50925 1.52599 1.66039 1.66643 1.71399 1.74048 4.97808 5.02282 5.03130 5.10699 5.12463 5.17529 7.09446 7.33052 22.35208 22.44153 22.47357 22.47782 22.51471 22.58164 22.60067 22.60188 22.61265 22.64115 31.49536 41.33486 41.36692 41.42386 41.48454 41.49442 41.53287 41.53887 191.28523 191.55769 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 S S O O O O O O O N 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 H H H 0.089816 0.968321 -0.275130 -0.255895 -0.230652 -0.265662 -0.557969 -0.494681 -0.494980 -0.363315 -0.158680 -0.572597 -0.280837 0.291376 -0.762129 0.277715 -0.264822 -0.263024 -0.661966 -0.662471 0.250721 0.277492 0.255207 0.328867 0.249793 0.240748 0.322555 0.296233 0.237275 0.228601 0.228623 0.239285 0.224439 0.251584 0.225595 0.223000 0.229007 0.250201 0.378355 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 S S O O O O O O O N C C C C C C C C C C 0.089816 0.968321 -0.275130 -0.255895 -0.230652 -0.265662 -0.179615 -0.494681 -0.494980 -0.034447 0.092042 -0.039898 0.209704 0.291376 -0.143341 0.277715 0.201053 0.204885 0.039652 0.039737 0.00000 2.05648883e+00 2.21991502e-01 1.23804545e+00 3.75312211e+02 4.68626372e+01 2.27189384e+02 -9.15459531e+00 -1.20537385e+00 1.42831826e+02 -10.1486 -4.7155 -3.5297 -0.0011 -0.0010 0.0010 2.9380 12.3780 18.9402 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 -9.1258 11.6433 18.9180 23.3135 25.9822 37.3312 42.6523 57.4993 73.2466 77.0749 97.6761 102.7372 117.0237 128.1093 137.8676 159.8681 173.9767 183.4733 201.5859 212.6847 228.9722 236.9831 245.8854 270.7397 283.9634 287.9034 306.1721 313.0768 327.4497 354.2778 371.8020 404.4584 429.2589 436.6142 499.7916 523.5959 599.3617 629.4209 650.6632 684.6221 706.6565 720.7619 746.9184 761.8155 805.2963 811.3058 815.4812 829.9260 860.9452 897.2905 931.4132 937.1151 988.6447 1005.7534 1011.5663 1034.0201 1056.3255 1059.9503 1072.4392 1094.4290 1097.2665 1118.0861 1141.7245 1143.7804 1157.0156 1157.5505 1194.8462 1220.9337 1266.5654 1276.5283 1278.5448 1287.0936 1296.1032 1311.5386 1343.2437 1353.0150 1361.8558 1373.2198 1392.3114 1392.5547 1421.0468 1439.8075 1455.7040 1458.1801 1463.9715 1465.4657 1477.6600 1484.2790 1484.3649 1494.2469 1614.0283 1641.5820 2934.9503 2942.2931 2959.9537 2993.3188 2995.0154 3021.3709 3034.0585 3034.1525 3051.1341 3070.8133 3088.1763 3090.3366 3095.4397 3096.8418 3110.3561 3122.6600 3123.4759 3416.4891 3452.0582 7.3442 5.4943 6.7719 4.9383 4.0852 5.2857 4.9952 3.4419 3.8398 3.8318 4.7297 4.3727 2.9742 3.6103 5.7655 2.3563 2.9667 2.5035 1.4973 3.2233 2.1812 2.5641 4.1078 2.5550 2.9935 9.4050 6.7034 2.9038 3.8650 3.7125 5.1617 13.2939 3.8979 2.9395 2.6129 17.4120 3.1065 3.8982 1.8854 3.7866 3.9540 3.9678 1.4447 2.4991 2.4693 1.4118 1.5248 15.7432 2.8296 3.2757 2.9136 10.1888 1.6626 2.5992 2.8323 4.1262 1.3457 1.7569 3.4907 2.2316 2.1835 3.3275 1.5693 3.4401 1.6692 1.6993 2.0266 1.3994 1.2235 1.1176 1.1230 1.3524 1.1599 1.2342 1.4429 1.2776 1.4737 1.2940 1.2285 1.2304 1.0683 1.0922 1.1034 1.0926 1.0429 1.0439 1.0805 1.0530 1.0514 1.2405 7.1843 8.9224 1.0830 1.0696 1.0628 1.0360 1.0360 1.0637 1.0597 1.0598 1.0947 1.0960 1.0977 1.0974 1.1024 1.1030 1.0978 1.1069 1.1068 1.0770 1.0660 0.0004 0.0004 0.0014 0.0016 0.0016 0.0043 0.0054 0.0067 0.0121 0.0134 0.0266 0.0272 0.0240 0.0349 0.0646 0.0355 0.0529 0.0497 0.0358 0.0859 0.0674 0.0848 0.1463 0.1103 0.1422 0.4593 0.3702 0.1677 0.2442 0.2745 0.4204 1.2813 0.4232 0.3302 0.3846 2.8125 0.6575 0.9099 0.4703 1.0457 1.1633 1.2145 0.4749 0.8545 0.9435 0.5475 0.5974 6.3888 1.2357 1.5539 1.4892 5.2718 0.9575 1.5491 1.7076 2.5993 0.8847 1.1630 2.3654 1.5748 1.5489 2.4509 1.2052 2.6516 1.3165 1.3415 1.7046 1.2290 1.1564 1.0730 1.0816 1.3200 1.1480 1.2508 1.5339 1.3780 1.6104 1.4377 1.4031 1.4058 1.2710 1.3340 1.3776 1.3688 1.3170 1.3209 1.3900 1.3668 1.3649 1.6319 11.0270 14.1662 5.4964 5.4557 5.4862 5.4689 5.4756 5.7210 5.7473 5.7484 6.0043 6.0892 6.1680 6.1749 6.2236 6.2323 6.2571 6.3592 6.3620 7.4067 7.4842 0.1444 0.4754 0.6524 0.4204 0.9522 0.0384 2.9341 0.3754 1.6111 2.1048 1.8570 5.0922 31.0525 1.0268 11.9737 7.1656 29.6578 18.6543 12.4685 59.4773 13.9731 1.9770 14.1679 8.1606 4.3854 14.4788 15.5183 32.8986 0.8395 3.5138 3.2560 42.1870 14.0939 6.3046 51.4665 180.8027 8.7414 40.4415 63.7718 18.1412 9.9143 28.1762 17.2250 7.9981 12.0059 2.5804 8.6942 105.4024 4.9850 43.7378 35.7015 76.5351 7.8534 18.0628 124.8140 2.6409 56.0190 88.8351 9.7423 61.0498 28.0975 133.8985 159.1490 65.4970 14.1220 28.5846 242.9797 19.0532 10.3161 1.6547 4.9594 100.4741 34.8477 84.1595 21.1199 1.0980 22.1874 30.9428 18.6548 20.2315 19.3809 17.8985 15.0686 16.1825 14.5268 14.0014 23.7940 3.6262 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