Gaussian 09 GINC-KIMIK2063 CBGUSER 000208172 EM64L-G09RevD.01 10-Nov-2017 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 263.61499999999984 0 1 AuxInfo=1/0/N:11,17,10,19,16,18,7,9,8,14,6,15,13,12,1,5,4,3,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s6;s4s7;s4;s10;s2s3s5;s5;s13;s1s13;s14;s14;s15;s16s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17099.inp" -scrdir="/scratch/" chk=000208172.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 000208172 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 35 16 16 14 14 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 1 1 1 34.9688527 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 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 3 0 0 2 2 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 17 18 18 19 15 6 12 12 8 9 10 12 13 32 7 8 20 9 21 22 23 24 25 26 11 27 28 29 30 31 14 15 16 17 18 19 33 34 35 36 19 37 38 1.7245 1.4714 1.384 1.2125 1.4977 1.5038 1.5012 1.4009 1.4379 1.0279 1.5337 1.5451 1.1064 1.5431 1.1049 1.1026 1.1162 1.1041 1.1039 1.1122 1.5287 1.1107 1.1135 1.0993 1.0954 1.0949 1.4162 1.4091 1.4054 1.488 1.3928 1.3952 1.0906 1.1002 1.0961 1.1098 1.3984 1.0897 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 6 8 8 9 12 12 13 2 2 2 7 7 8 6 6 6 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 4 4 4 11 11 27 10 10 10 29 29 30 2 2 3 5 5 14 13 13 16 1 1 13 14 14 19 14 14 14 34 34 35 15 15 19 16 16 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 9 10 10 13 32 32 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 5 5 14 15 15 16 17 17 13 18 18 19 33 33 34 35 36 35 36 36 19 37 37 18 38 38 116.852 105.1891 112.6012 111.7936 121.3605 117.2757 116.443 108.845 103.5582 108.4042 106.6944 113.8705 114.8626 105.2175 110.9086 111.2369 111.5397 111.8565 106.1879 107.9416 107.1588 112.7259 109.6338 112.4329 106.796 108.2241 112.2384 106.3781 112.3109 110.5842 106.9508 109.9779 113.116 107.4115 110.2826 109.0966 106.8007 110.8516 112.2088 111.0088 106.9925 107.7713 107.8001 123.6283 107.0129 129.2412 121.3573 119.4845 119.1049 118.551 121.3871 120.0617 119.5117 118.6238 121.8641 121.3816 119.1416 119.4767 111.8548 113.2197 110.3434 107.5162 106.3133 107.2449 118.7421 120.469 120.7874 120.3515 119.9698 119.6787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 12 12 12 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 32 32 12 12 32 32 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 15 15 5 5 14 14 13 13 17 17 13 13 13 16 16 16 1 1 13 13 14 14 33 33 15 15 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 8 20 3 5 6 23 24 6 23 24 7 25 26 7 25 26 11 27 28 11 27 28 2 3 2 3 14 15 14 15 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 29 30 31 29 30 31 29 30 31 16 17 16 17 1 18 1 18 19 33 19 33 34 35 36 34 35 36 19 37 19 37 18 38 18 38 16 38 16 38 95.0545 -151.7078 -29.2926 -0.1902 176.1899 24.0302 -93.9788 148.8144 -97.9566 144.0345 26.8277 -26.4119 -150.9129 92.4416 96.0972 -28.4039 -145.0494 -71.6589 52.1362 169.7321 170.1708 -66.0342 51.5617 164.6464 -19.2457 10.3607 -173.5314 65.1542 -117.5268 -140.3579 36.9611 107.7901 -12.9556 -130.9023 -3.3698 -124.1156 117.9377 -131.1563 108.098 -9.8487 -127.5744 -11.1667 107.4666 -12.7894 103.6183 -137.7485 114.4113 -129.181 -10.5478 18.4192 142.877 -97.7334 138.7495 -96.7927 22.5969 -102.4829 21.9748 141.3645 -49.4142 70.1433 -169.1596 -174.8432 -55.2857 65.4114 68.1534 -172.2891 -51.592 177.6116 -2.5461 0.2827 -179.8751 2.7488 -177.0249 -179.8715 0.3549 -0.5378 179.5621 179.6178 -0.2823 48.8749 170.5384 -69.2557 -131.2852 -9.6217 110.5843 179.4889 -0.0794 -0.7355 179.6962 0.1583 -179.8631 -179.942 0.0367 0.4758 -179.5029 -179.9573 0.064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10332 LenP2D= 32384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.54D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00347 0.00405 0.00474 0.00530 0.00874 0.01190 0.01551 0.01562 0.01744 0.01853 0.01883 0.02057 0.02066 0.02081 0.02085 0.02130 0.02134 0.02154 0.02403 0.03471 0.03812 0.04356 0.04494 0.04620 0.05140 0.05481 0.05526 0.05621 0.05811 0.05883 0.06030 0.06449 0.06707 0.07151 0.07313 0.07389 0.07909 0.08340 0.08445 0.09213 0.09424 0.10146 0.12730 0.13590 0.14935 0.15329 0.15743 0.15847 0.15941 0.15996 0.15999 0.16006 0.16017 0.16027 0.16152 0.18367 0.20189 0.21628 0.22232 0.22651 0.23021 0.24286 0.24923 0.24957 0.25077 0.25734 0.25769 0.26662 0.27526 0.28311 0.29233 0.29759 0.30663 0.31680 0.32004 0.32221 0.32381 0.32458 0.32553 0.32702 0.33016 0.33162 0.33231 0.33360 0.33433 0.33673 0.33711 0.33818 0.34116 0.34257 0.34320 0.34742 0.34805 0.34831 0.36476 0.38015 0.39807 0.41251 0.43100 0.43466 0.44887 0.45560 0.45792 0.46860 0.48559 0.59579 0.92441 RFO step: Lambda=-7.28653382D-09. 1 2 0.00044567 0.00000019 0.00000042 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 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 A69 A70 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 D94 D95 D96 D97 3.46592 2.83236 2.65980 2.37128 2.82410 2.82497 2.81969 2.62805 2.69199 1.93542 2.92180 2.95994 2.08214 2.94103 2.08340 2.08989 2.08855 2.08451 2.08345 2.09167 2.90934 2.11584 2.09015 2.08558 2.08924 2.09002 2.70168 2.68423 2.67928 2.86097 2.65124 2.66600 2.07049 2.08947 2.08416 2.08708 2.66976 2.06606 2.06869 2.02302 1.81851 1.98774 1.98999 2.19325 2.00402 2.04904 1.93048 1.84733 1.87175 1.83316 1.97210 2.00556 1.79095 1.95160 1.91139 1.99760 1.92548 1.88515 1.87953 1.92820 1.93208 1.88149 1.95517 1.88706 1.83452 1.93308 1.89954 1.98982 1.91549 1.88965 1.95228 1.96750 1.86799 1.90997 1.89884 1.86357 1.91868 1.95021 1.93058 1.88202 1.90179 1.87906 2.18031 1.87801 2.22486 2.13716 2.07626 2.06823 2.06392 2.12129 2.09741 2.07223 2.06388 2.14706 2.13022 2.06601 2.08670 1.93899 1.93001 1.93618 1.89266 1.86095 1.90311 2.06232 2.10023 2.12058 2.09341 2.10129 2.08836 1.51152 -2.79506 -0.64606 0.07261 -3.07263 0.43382 -1.61682 2.57656 -1.74493 2.48761 0.39780 -0.67616 -2.83295 1.37479 1.50115 -0.65563 -2.73108 -1.32655 0.83464 2.87843 2.87267 -1.24932 0.79446 3.07647 -0.06888 0.23252 -2.91284 0.96146 -2.24068 -2.48462 0.59642 1.61668 -0.53232 -2.62122 -0.36891 -2.51791 1.67637 -2.56794 1.56624 -0.52266 -2.07144 0.00924 2.08326 -0.02821 2.05247 -2.15670 2.14990 -2.05260 0.02142 0.65068 2.77082 -1.38941 2.76851 -1.39453 0.72842 -1.38453 0.73561 2.85856 -0.99546 1.09349 -3.09650 3.09454 -1.09969 0.99350 1.06441 -3.12983 -1.03663 3.13329 0.02770 0.05199 -3.05361 0.01866 -3.11618 3.10211 -0.03273 -0.03311 3.13314 3.07300 -0.04393 0.72590 2.82844 -1.34089 -2.37901 -0.27648 1.83738 3.14025 0.00986 -0.00807 -3.13846 -0.00786 -3.13272 3.10878 -0.01607 0.02842 -3.12979 -3.12452 0.00046 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 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 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 0.00000 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 0.00003 0.00001 -0.00006 0.00003 -0.00007 -0.00007 -0.00009 0.00001 0.00004 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00014 -0.00005 0.00001 0.00000 -0.00008 -0.00002 0.00000 -0.00003 0.00004 0.00009 -0.00003 0.00001 -0.00001 0.00006 -0.00004 0.00000 -0.00004 0.00008 -0.00002 -0.00009 0.00005 0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00003 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0.00053 0.00055 0.00055 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00004 -0.00003 -0.00006 -0.00004 -0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00006 -0.00011 0.00000 -0.00005 -0.00002 0.00007 -0.00005 0.00007 -0.00001 0.00005 -0.00001 0.00001 0.00003 -0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00022 0.00024 0.00020 -0.00007 -0.00007 -0.00007 -0.00016 -0.00020 -0.00004 -0.00013 -0.00017 -0.00005 0.00005 0.00004 -0.00004 0.00007 0.00005 -0.00021 -0.00014 -0.00017 -0.00021 -0.00015 -0.00018 0.00002 0.00001 0.00006 0.00006 0.00018 0.00015 0.00014 0.00011 -0.00016 -0.00018 -0.00018 -0.00021 -0.00023 -0.00023 -0.00015 -0.00016 -0.00016 0.00013 0.00021 0.00018 0.00018 0.00027 0.00024 0.00015 0.00023 0.00020 0.00016 0.00008 0.00008 0.00018 0.00009 0.00009 0.00020 0.00012 0.00012 -0.00015 -0.00015 -0.00014 -0.00019 -0.00020 -0.00018 -0.00014 -0.00015 -0.00013 -0.00005 0.00001 -0.00002 0.00004 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00006 0.00063 0.00061 0.00062 0.00069 0.00067 0.00068 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00009 0.00003 -0.00008 -0.00009 -0.00009 0.00001 0.00004 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00006 0.00010 -0.00003 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00004 0.00004 0.00004 -0.00006 0.00003 -0.00004 0.00009 -0.00003 0.00001 -0.00005 0.00013 0.00000 -0.00003 -0.00006 0.00002 -0.00011 0.00001 0.00009 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00007 0.00001 -0.00002 0.00002 0.00002 0.00001 0.00006 -0.00007 -0.00003 0.00001 0.00001 -0.00001 -0.00005 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00035 0.00028 0.00033 -0.00017 -0.00026 -0.00007 -0.00008 -0.00018 -0.00027 -0.00028 -0.00038 -0.00017 -0.00007 -0.00014 0.00001 0.00011 0.00004 -0.00023 -0.00023 -0.00025 -0.00042 -0.00042 -0.00044 -0.00023 -0.00032 -0.00002 -0.00011 0.00045 0.00041 0.00025 0.00021 -0.00042 -0.00051 -0.00051 -0.00039 -0.00047 -0.00048 -0.00044 -0.00052 -0.00053 0.00037 0.00049 0.00045 0.00031 0.00042 0.00039 0.00036 0.00047 0.00043 0.00034 0.00025 0.00027 0.00038 0.00030 0.00032 0.00043 0.00034 0.00036 -0.00030 -0.00035 -0.00036 -0.00030 -0.00035 -0.00036 -0.00026 -0.00030 -0.00031 -0.00014 -0.00017 -0.00010 -0.00013 0.00011 0.00011 0.00007 0.00007 0.00005 0.00003 0.00008 0.00005 0.00124 0.00125 0.00126 0.00122 0.00122 0.00123 0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00006 0.00002 -0.00006 -0.00003 -0.00007 -0.00004 3.46593 2.83240 2.65971 2.37131 2.82403 2.82489 2.81960 2.62806 2.69203 1.93543 2.92176 2.95998 2.08213 2.94105 2.08338 2.08992 2.08856 2.08451 2.08344 2.09168 2.90936 2.11586 2.09014 2.08558 2.08926 2.09001 2.70169 2.68420 2.67927 2.86095 2.65127 2.66602 2.07049 2.08949 2.08415 2.08709 2.66974 2.06606 2.06869 2.02300 1.81856 1.98780 1.99009 2.19321 2.00402 2.04902 1.93044 1.84733 1.87175 1.83312 1.97214 2.00561 1.79089 1.95163 1.91135 1.99769 1.92545 1.88515 1.87948 1.92833 1.93208 1.88146 1.95511 1.88708 1.83441 1.93308 1.89963 1.98979 1.91553 1.88965 1.95229 1.96749 1.86802 1.90996 1.89884 1.86353 1.91871 1.95015 1.93059 1.88201 1.90181 1.87908 2.18031 1.87807 2.22479 2.13713 2.07627 2.06824 2.06391 2.12125 2.09746 2.07224 2.06386 2.14706 2.13022 2.06602 2.08669 1.93895 1.93002 1.93617 1.89267 1.86096 1.90312 2.06231 2.10023 2.12059 2.09341 2.10128 2.08838 1.51187 -2.79478 -0.64573 0.07244 -3.07288 0.43375 -1.61690 2.57637 -1.74521 2.48733 0.39742 -0.67633 -2.83302 1.37466 1.50116 -0.65553 -2.73104 -1.32678 0.83441 2.87818 2.87225 -1.24974 0.79402 3.07624 -0.06920 0.23249 -2.91295 0.96192 -2.24027 -2.48437 0.59663 1.61626 -0.53283 -2.62173 -0.36930 -2.51838 1.67590 -2.56838 1.56572 -0.52319 -2.07107 0.00973 2.08371 -0.02790 2.05290 -2.15631 2.15026 -2.05213 0.02185 0.65102 2.77108 -1.38914 2.76889 -1.39423 0.72873 -1.38410 0.73595 2.85892 -0.99577 1.09314 -3.09686 3.09424 -1.10004 0.99315 1.06415 -3.13013 -1.03694 3.13315 0.02753 0.05189 -3.05374 0.01877 -3.11606 3.10218 -0.03265 -0.03305 3.13317 3.07308 -0.04388 0.72714 2.82968 -1.33964 -2.37780 -0.27526 1.83861 3.14026 0.00988 -0.00806 -3.13844 -0.00783 -3.13272 3.10884 -0.01605 0.02836 -3.12982 -3.12459 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001989 0.000446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348623e-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 R39 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 14 14 15 16 16 17 17 17 18 18 19 15 6 12 12 8 9 10 12 13 32 7 8 20 9 21 22 23 24 25 26 11 27 28 29 30 31 14 15 16 17 18 19 33 34 35 36 19 37 38 1.8341 1.4988 1.4075 1.2548 1.4945 1.4949 1.4921 1.3907 1.4245 1.0242 1.5462 1.5663 1.1018 1.5563 1.1025 1.1059 1.1052 1.1031 1.1025 1.1069 1.5396 1.1197 1.1061 1.1036 1.1056 1.106 1.4297 1.4204 1.4178 1.514 1.403 1.4108 1.0957 1.1057 1.1029 1.1044 1.4128 1.0933 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 6 8 8 9 12 12 13 2 2 2 7 7 8 6 6 6 9 9 21 4 4 4 6 6 23 4 4 4 7 7 25 4 4 4 11 11 27 10 10 10 29 29 30 2 2 3 5 5 14 13 13 16 1 1 13 14 14 19 14 14 14 34 34 35 15 15 19 16 16 18 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 12 9 10 10 13 32 32 7 8 20 8 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 11 27 28 27 28 28 29 30 31 30 31 31 3 5 5 14 15 15 16 17 17 13 18 18 19 33 33 34 35 36 35 36 36 19 37 37 18 38 38 115.9107 104.1928 113.8892 114.0181 125.6637 114.8218 117.4014 110.6082 105.844 107.2436 105.0323 112.9932 114.9103 102.6137 111.8184 109.5144 114.454 110.322 108.0109 107.6892 110.4778 110.7001 107.8015 112.0228 108.1206 105.1103 110.7572 108.8357 114.0081 109.7494 108.269 111.8574 112.7292 107.0277 109.433 108.7957 106.7745 109.9322 111.7389 110.6141 107.832 108.9645 107.6621 124.9225 107.6021 127.4751 122.4503 118.9607 118.5007 118.2538 121.5412 120.1728 118.7298 118.2516 123.0175 122.0524 118.3734 119.5593 111.0957 110.5812 110.9349 108.4413 106.6246 109.0402 118.162 120.3346 121.5002 119.9434 120.3953 119.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 12 12 12 6 6 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 13 13 32 32 12 12 32 32 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 6 6 6 21 21 21 22 22 22 4 4 4 27 27 27 28 28 28 5 5 15 15 5 5 14 14 13 13 17 17 13 13 13 16 16 16 1 1 13 13 14 14 33 33 15 15 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 8 20 3 5 6 23 24 6 23 24 7 25 26 7 25 26 11 27 28 11 27 28 2 3 2 3 14 15 14 15 9 21 22 9 21 22 9 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 29 30 31 29 30 31 29 30 31 16 17 16 17 1 18 1 18 19 33 19 33 34 35 36 34 35 36 19 37 19 37 18 38 18 38 16 38 16 86.6038 -160.1453 -37.0164 4.1603 -176.0485 24.8561 -92.637 147.6257 -99.9773 142.5296 22.7923 -38.7412 -162.3161 78.7699 86.0098 -37.5651 -156.4791 -76.0059 47.8216 164.9216 164.5916 -71.5809 45.5191 176.2689 -3.9468 13.3222 -166.8935 55.0878 -128.3817 -142.3582 34.1723 92.6291 -30.4996 -150.1849 -21.1371 -144.2657 96.049 -147.1324 89.739 -29.9463 -118.6849 0.5295 119.3619 -1.6164 117.598 -123.5696 123.1804 -117.6052 1.2272 37.2813 158.7565 -79.6074 158.6239 -79.9009 41.7352 -79.3279 42.1473 163.7834 -57.0357 62.6521 -177.4165 177.3044 -63.0078 56.9236 60.9863 -179.3258 -59.3945 179.5245 1.5869 2.9787 -174.9588 1.0689 -178.5438 177.7376 -1.8751 -1.897 179.516 176.0698 -2.5172 41.5911 162.0576 -76.8275 -136.3074 -15.8409 105.2739 179.9232 0.5651 -0.4623 -179.8204 -0.4506 -179.4915 178.1202 -0.9207 1.6282 -179.3237 -179.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.844288 2.474580 2.415626 1.410787 3.851679 1.412776 0.000000 6.445039 2.107024 2.444927 3.279627 3.888610 1.101819 2.221599 2.263011 3.359898 3.840841 4.789085 2.557063 5.026559 5.420866 6.168679 6.769303 4.832717 7.392367 7.641214 0.000000 5.215656 2.590147 3.093595 3.399878 3.932147 2.207521 1.102485 3.380728 2.249046 4.243456 5.664982 2.954805 4.951355 5.844033 5.537503 7.000398 5.965951 6.765569 7.407293 2.785914 0.000000 6.933693 3.400181 3.812483 2.834334 5.207195 2.180831 1.105920 3.016314 2.200166 3.054296 4.507019 3.965530 6.297026 6.960929 7.097113 8.186074 6.727746 8.316589 8.794988 2.405552 1.786763 0.000000 6.346439 2.346024 4.514335 2.147218 4.356872 2.175632 3.179165 1.105213 2.891772 3.369346 3.802966 3.709628 5.774229 6.568061 6.658709 7.963866 6.232014 8.040184 8.614185 2.947773 3.887298 3.936358 0.000000 7.704660 3.206043 4.700285 2.148385 5.345033 2.228434 3.260853 1.103074 3.279895 2.554133 2.813658 4.336523 6.690765 7.224095 7.762010 8.637337 6.580279 9.093797 9.476453 2.444249 4.235141 3.521782 1.787908 0.000000 7.131392 4.262111 5.623732 2.149079 6.149877 3.407505 2.243646 3.328660 1.102513 2.628274 4.024560 5.268263 7.376663 8.375758 7.881376 9.608142 8.389773 9.190816 9.978232 4.231310 2.779384 2.499660 3.917917 4.121379 0.000000 5.670245 3.072998 4.906659 2.127990 4.803538 2.817537 2.193510 2.743712 1.106863 3.409243 4.565124 4.200306 6.084696 7.208240 6.525475 8.450567 7.349692 7.885491 8.754746 3.885361 2.495712 3.097123 2.855470 3.802966 1.790468 0.000000 8.845261 4.651255 5.651241 2.184269 6.847098 3.203007 3.025444 2.727485 2.908083 1.119653 2.184232 5.630274 8.121459 8.715287 9.062335 10.059297 8.188597 10.367544 10.811661 3.360652 4.089877 2.568020 3.774473 2.581498 3.059616 3.943255 0.000000 9.037598 5.351061 6.723375 2.101510 7.538496 4.115738 3.517832 3.411527 2.614841 1.106059 2.165846 6.487900 8.859782 9.674636 9.597192 11.003905 9.363419 10.941406 11.582679 4.650998 4.461349 3.309636 4.207402 3.629041 2.262147 3.508656 1.786563 0.000000 9.849327 5.956373 7.752620 2.745551 8.161163 4.964888 5.077727 3.577849 4.052407 2.178703 1.103641 7.283165 9.575461 10.351380 10.399808 11.752223 9.890006 11.793622 12.413262 5.501372 6.100719 5.171471 3.943466 3.408568 4.175625 4.560062 3.101008 2.506339 0.000000 9.685174 5.345754 6.864612 2.817543 7.536421 4.255500 4.778571 2.931885 4.269210 2.203040 1.105581 6.545046 8.908254 9.472341 9.921178 10.885829 8.794689 11.277325 11.711357 4.482799 5.864678 4.767342 3.464173 2.248510 4.683398 4.917000 2.564139 3.101022 1.785393 0.000000 10.753422 6.541112 7.898878 3.467874 8.793881 5.266394 5.312671 4.158321 4.667397 2.189159 1.105989 7.708065 10.153912 10.765850 11.099717 12.158679 10.145001 12.455726 12.937528 5.494322 6.394462 5.033526 4.866306 3.691102 4.665780 5.480868 2.508012 2.507372 1.798497 1.785356 0.000000 2.650970 2.298416 3.215065 5.442772 1.024183 3.785329 4.447709 4.549110 4.972590 6.796705 7.680178 2.044230 2.102658 3.333333 2.678962 4.499001 3.882171 4.054873 4.796466 4.272481 4.066402 5.420956 4.040904 5.322721 5.938393 4.398363 6.904723 7.388508 7.859532 7.411538 8.688290 0.000000 5.708852 6.595396 5.048104 10.004432 4.659064 7.631609 8.346915 8.845627 9.541240 11.001362 11.908783 5.275267 3.432620 2.164971 3.874933 1.095656 2.721799 3.434536 2.171607 7.294852 7.784555 8.829655 8.671958 9.195290 10.420801 9.332395 10.633862 11.699855 12.418980 11.433116 12.723793 5.442966 0.000000 5.418163 3.857817 3.081441 7.060834 2.764306 4.812485 5.996066 5.701014 7.020053 8.020763 8.673681 2.951945 2.782668 2.172482 4.131489 3.359067 1.105701 4.873536 4.553402 4.454925 5.859607 6.544668 5.462766 5.870976 8.046305 6.915932 7.733309 8.885579 9.168296 8.059119 9.514144 3.494928 3.637456 0.000000 6.235076 5.417084 4.001362 8.642006 4.042389 6.270553 7.302584 7.319264 8.491564 9.513385 10.229478 4.271491 3.458971 2.163881 4.591997 2.639674 1.102890 4.852575 4.036564 5.760043 7.033659 7.718562 7.186906 7.446706 9.457100 8.437050 9.098535 10.349761 10.803267 9.618533 11.000593 4.892209 2.375162 1.791774 0.000000 5.728282 4.131839 2.320654 7.224647 3.193095 4.773305 5.679087 6.001225 6.983095 8.016090 8.868307 2.917553 3.005431 2.169504 4.317585 3.178560 1.104437 4.924732 4.447319 4.192122 5.411805 6.004491 6.067268 6.180094 7.888535 7.053000 7.531013 8.794492 9.506092 8.365019 9.596934 4.176395 3.320285 1.772318 1.797469 0.000000 2.902200 6.732780 6.134893 9.866768 4.621620 8.035770 8.236540 9.141390 8.991282 11.151381 12.244511 5.751253 3.464823 3.961608 2.170957 3.445112 5.473008 1.093310 2.192117 8.274912 7.375504 9.013678 8.769530 9.920336 9.695928 8.375675 11.117753 11.563231 12.458510 12.060836 13.194667 4.759657 4.350393 5.939980 5.924457 6.003812 0.000000 4.960727 7.554682 6.325195 10.941279 5.362055 8.758450 9.190696 9.981832 10.224969 12.092532 13.127980 6.305743 3.938952 3.462299 3.410935 2.179794 4.720224 2.173635 1.094702 8.683054 8.415903 9.803760 9.708030 10.555459 11.010599 9.808818 11.863648 12.643369 13.505711 12.793702 14.013560 5.872954 2.505241 5.479110 4.714768 5.307643 2.525727 0.000000 0.7802164 0.1367172 0.1223495 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 61181 LenC2= 10259 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.33063094738 -1263.30371725989 0.026913687487 -1263.62165930544 -0.317942045544 -1263.51407332468 0.107585980758 -1263.72882064520 -0.214747320520 -1263.75386292275 -0.025042277553 -1263.75494420311 -0.001081280365 -1263.75506174296 -0.000117539847 -1263.75507086285 -0.000009119891 -1263.75533808688 -0.000267224026 -1263.75533846900 -0.000000382118 -1263.75533856248 -0.000000093488 -1263.75533869914 -0.000000136655 -1263.75533871653 -0.000000017393 -1263.75533871739 -0.000000000859 -1263.75533871746 -0.000000000065 -1263.75533871744 0.000000000013 -1263.75533871744 0.000000000001 -1263.75533872 18 1.259251408603e+03 -6.056543065262e+03 1.988585591034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.68929914e-02 -2.90427175e-01 -1.26090651e-02 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 17 8 8 7 7 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 1 1 1 -0.022320711 0.042204694 -0.007044753 0.001076295 0.006178852 -0.012422391 0.010134276 -0.035367063 0.050747070 -0.007556768 -0.010303134 0.014595843 0.009645052 0.001006416 0.010552394 0.002665485 0.000033829 -0.004569697 -0.000381051 -0.000458025 0.012595117 -0.007456010 0.008393202 -0.010246794 -0.000629821 0.013917208 -0.011468173 -0.002648385 0.009284473 -0.004387396 -0.003853510 -0.000207065 -0.001574984 0.000459089 0.031611146 -0.051472857 -0.007631209 -0.004341217 -0.005666825 0.001567627 -0.000823730 0.000890787 0.012779304 -0.026833408 0.002431464 0.001865359 -0.006425344 0.002130017 -0.012151731 -0.012831108 0.002351644 0.007615910 0.004603714 0.001720179 0.011044007 0.001679372 0.003134593 -0.000770779 0.002982856 -0.000199797 0.000313250 -0.001841387 -0.001148545 -0.001799535 -0.002139553 0.000250253 0.002752275 -0.004752852 0.006745377 -0.002742167 0.001586799 0.001699433 -0.002464703 -0.001650662 -0.002817956 0.001563065 -0.001707843 0.003580504 0.001496498 -0.003608074 0.003151743 0.003537690 -0.001991966 -0.002686648 -0.000017545 0.004248317 -0.000369922 0.003401978 -0.005145003 -0.001894525 -0.005494931 -0.004432714 0.002510718 -0.003691070 -0.003119721 0.004357615 0.000746775 -0.003247599 -0.000052108 -0.002726920 0.000884436 -0.003197531 0.005982264 -0.001160167 -0.000356028 0.001736730 0.000421540 -0.002840910 0.000609310 0.002903841 0.000278990 0.003344608 0.000446938 0.000694099 0.051472857 0.010919822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.77275052597 -1263.77276911180 -0.000018585829 -1263.77276869925 0.000000412550 -1263.77276925806 -0.000000558810 -1263.77276926814 -0.000000010077 -1263.77276927114 -0.000000003001 -1263.77276927131 -0.000000000168 -1263.77276927137 -0.000000000063 -1263.77276927136 0.000000000006 -1263.77276927 9 1.258507619832e+03 -6.022423819968e+03 1.971946019104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 0.74383 1.22402 0.97467 1.01023 1.08691 0.93159 1.79874 1.78681 1.80194 0.22765 0.22863 0.22790 0.87174 0.71942 0.90719 0.88529 0.66567 0.97258 1.13239 0.85932 0.94758 0.90259 0.96640 1.24816 1.20444 0.18191 0.45419 0.42532 1.13251 0.85919 0.97285 0.85643 1.29070 1.05652 1.03900 0.43004 0.33416 0.28880 1.15948 0.83081 0.83991 0.73455 0.92627 0.98268 1.07994 0.08629 0.13104 0.28384 1.15908 0.83120 0.81681 0.74524 0.95132 1.09972 1.08476 0.11222 0.34041 0.32779 1.17453 0.81397 0.75081 0.56177 0.72679 0.92927 0.86319 -0.02299 0.15966 0.03976 1.17430 0.81420 0.72847 0.61792 0.90738 0.87191 0.88613 0.20823 0.13908 0.13198 1.17433 0.81413 0.73256 0.66172 0.84505 0.88946 0.90193 0.10373 0.17285 0.17430 1.17437 0.81418 0.73530 0.62930 0.88552 0.87856 0.85797 0.19292 0.10973 0.16467 1.17437 0.81425 0.73527 0.60356 0.82466 0.90908 0.88322 0.06920 0.15600 0.14107 1.17426 0.81433 0.72704 0.67709 0.89559 0.91765 0.89066 0.18700 0.21899 0.16742 1.17451 0.81426 0.79952 0.15130 0.82258 0.81764 0.82573 0.10427 0.12458 0.11595 1.17433 0.81397 0.75607 0.33181 0.81233 0.92948 0.84117 -0.02875 -0.22492 0.17543 1.17443 0.81393 0.76085 0.38618 0.90422 0.89451 0.76998 -0.09539 -0.15276 0.17293 1.17449 0.81384 0.74309 0.71477 0.91098 0.77381 0.85093 0.09249 -0.03500 0.26522 1.17439 0.81407 0.75348 0.54134 0.90394 0.93474 0.77483 0.08169 0.17877 0.24166 1.17417 0.81429 0.72165 0.74203 0.93388 0.86825 0.93844 0.22097 0.16985 0.23721 1.17437 0.81411 0.75307 0.52380 0.89031 0.94588 0.78532 0.01808 0.12273 0.21838 1.17441 0.81416 0.75572 0.52356 0.93109 0.90584 0.77022 0.15268 -0.03672 0.23654 0.51473 0.22026 0.51013 0.23850 0.51249 0.26058 0.51153 0.22865 0.51567 0.27972 0.51663 0.25119 0.51547 0.25601 0.51426 0.30382 0.51713 0.27544 0.50867 0.26036 0.51208 0.28035 0.50950 0.28454 0.48387 0.18474 0.51551 0.24782 0.50746 0.26459 0.51188 0.26909 0.50115 0.20968 0.51119 0.23127 0.51473 0.25103 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 Cl O O N N 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 H H H -0.064811 -0.322295 -0.260187 -0.054805 -0.468543 0.003244 -0.479600 -0.470082 -0.442523 -0.310688 -0.670031 0.249648 0.419093 0.371139 -0.304619 -0.398908 -0.820740 -0.246053 -0.227503 0.265011 0.251366 0.226932 0.259819 0.204611 0.232179 0.228512 0.181923 0.207434 0.230969 0.207567 0.205961 0.331389 0.236671 0.227952 0.219032 0.289167 0.257535 0.234236 0.00000 7.29486760e-02 -3.85657636e-01 -7.00243900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1854 -0.9802 -0.1780 1.0134 -101.3534 -118.9044 -124.8498 0.7762 -4.8143 4.0843 13.6825 -3.8685 -9.8140 0.7762 -4.8143 4.0843 49.0519 -63.4803 17.3632 0.4981 -40.5022 56.6977 -17.4647 -13.6556 6.8593 -7.5010 -8953.1886 -1504.0751 -445.3397 -133.9362 -171.1088 -257.5282 11.7787 -182.3089 6.9738 -1798.9696 -1782.2450 -332.8067 49.9657 -53.3241 -66.8089 0 -1263.7727693 4.109E-9 6.836E-6 10.1725751,-2.8761368,-7.2964384,0.5770599,-3.5792814,3.0365666 C01 [X(C14H19Cl1N2O2)] 0.0729487 -0.3856576 -0.0700244 @ -0.000000338 0.000002576 -0.000000725 0.000017545 -0.000001223 0.000006510 0.000006510 -0.000007903 0.000007030 0.000005425 -0.000020799 0.000024943 0.000001502 -0.000007192 0.000001284 -0.000003113 -0.000002790 0.000008305 0.000004183 -0.000001314 -0.000006727 -0.000013186 0.000013906 -0.000008134 -0.000003649 0.000002645 -0.000020344 0.000007759 0.000006132 -0.000009075 -0.000007616 -0.000001901 0.000004024 -0.000027284 0.000018258 -0.000015499 0.000003293 0.000000845 0.000005438 0.000004662 -0.000002349 -0.000001438 -0.000010836 -0.000000802 -0.000002206 -0.000004088 0.000001119 -0.000008796 0.000000831 0.000006034 0.000006147 0.000006339 -0.000001319 0.000000574 0.000003071 0.000012023 -0.000001420 0.000002561 -0.000000208 0.000000970 -0.000002852 -0.000002425 0.000001368 -0.000003111 -0.000005896 0.000002977 0.000004717 -0.000005223 -0.000001403 0.000002075 -0.000002569 0.000005081 -0.000000402 -0.000002905 0.000000656 -0.000001451 0.000004052 -0.000000138 0.000001403 -0.000005270 0.000007430 0.000000198 -0.000003382 0.000000110 -0.000002463 -0.000003300 -0.000002376 0.000003756 -0.000002018 -0.000000713 0.000003224 -0.000002615 0.000001154 0.000000659 0.000002531 -0.000001755 0.000001752 0.000002336 0.000000383 0.000003370 0.000000311 -0.000005838 0.000001634 0.000001075 0.000006239 -0.000004471 0.000003036 -0.000001862 -0.000001667 0.000004466 -0.000001205 0.000000061 0.000002060 -0.000000966 263.61499999999984 AuxInfo=1/0/N:11,17,10,19,16,18,7,9,8,14,6,15,13,12,1,5,4,3,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s6;s4s7;s4;s10;s2s3s5;s5;s13;s1s13;s14;s14;s15;s16s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208172 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:11,17,10,19,16,18,7,9,8,14,6,15,13,12,1,5,4,3,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s6;s4s7;s4;s10;s2s3s5;s5;s13;s1s13;s14;s14;s15;s16s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18009.inp" -scrdir="/scratch/" chk=000208172-Freq.chk nprocshared=4 mem=3GB #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 000208172 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 35 16 16 14 14 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 1 1 1 34.9688527 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 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 3 0 0 2 2 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 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 (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| 0.000363 0.000088 0.080913 0.027734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.102187e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.1974219944 236 544 236 75 75 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 38 38 38 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 0 263.61499999999984 AuxInfo=1/0/N:11,17,10,19,16,18,7,9,8,14,6,15,13,12,1,5,4,3,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s6;s4s7;s4;s10;s2s3s5;s5;s13;s1s13;s14;s14;s15;s16s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586442 0.000000 4.899248 2.361739 0.000000 7.321740 3.461226 5.242268 0.000000 3.013741 2.258096 2.373212 5.671978 0.000000 5.899604 1.498820 2.800365 2.471701 3.647697 0.000000 5.991877 2.503675 3.417797 2.422786 4.364051 1.546152 0.000000 6.787215 2.445763 4.265796 1.494451 4.675238 1.566331 2.469863 0.000000 6.430463 3.208671 4.778691 1.494913 5.189440 2.421510 1.556327 2.358743 0.000000 8.693237 4.660952 6.075627 1.492117 6.906029 3.379710 3.181178 2.503172 2.505390 0.000000 9.762610 5.598275 7.148243 2.511400 7.845818 4.426243 4.584342 3.177431 3.849308 1.539557 0.000000 4.088789 1.407504 1.254827 4.748760 1.390705 2.463978 3.247376 3.731091 4.311696 5.826823 6.833304 0.000000 2.808208 3.639270 2.989986 7.055382 1.424537 4.939430 5.543124 6.066783 6.478015 8.253282 9.230700 2.504685 0.000000 4.136311 4.469901 3.241248 7.911370 2.501762 5.607272 6.359185 6.781209 7.458582 8.984998 9.900788 3.191652 1.429666 0.000000 1.834085 4.590982 4.154885 7.829733 2.450816 5.925479 6.283547 7.014376 7.075172 9.104693 10.148461 3.620739 1.420435 2.449409 0.000000 4.613384 5.838580 4.478796 9.274941 3.770494 6.971746 7.616421 8.182559 8.736960 10.350155 11.302087 4.537706 2.444019 1.417816 2.779378 0.000000 5.371908 4.353680 2.988332 7.637177 2.987497 5.260108 6.255324 6.358189 7.425922 8.560587 9.343000 3.175516 2.569149 1.513961 3.852095 2.541652 0.000000 2.787152 5.942930 5.200976 9.209965 3.759369 7.240043 7.567243 8.380576 8.421557 10.458520 11.519926 4.868004 2.481483 2.868497 1.402978 2.444580 4.380230 0.000000 4.100903 6.464294 5.319287 9.857708 4.267399 7.686495 8.151476 8.892426 9.168126 11.019776 12.043170 5.230452 2.844287 2.474580 2.415625 1.410787 3.851679 1.412776 0.000000 6.445039 2.107024 2.444927 3.279626 3.888611 1.101818 2.221598 2.263010 3.359897 3.840840 4.789084 2.557064 5.026559 5.420867 6.168680 6.769303 4.832718 7.392368 7.641214 0.000000 5.215656 2.590147 3.093594 3.399878 3.932147 2.207522 1.102486 3.380728 2.249046 4.243456 5.664982 2.954806 4.951355 5.844033 5.537503 7.000398 5.965951 6.765569 7.407293 2.785914 0.000000 6.933694 3.400182 3.812483 2.834334 5.207196 2.180831 1.105921 3.016314 2.200166 3.054296 4.507019 3.965531 6.297026 6.960929 7.097114 8.186075 6.727747 8.316590 8.794989 2.405553 1.786763 0.000000 6.346439 2.346024 4.514335 2.147218 4.356873 2.175632 3.179165 1.105213 2.891772 3.369346 3.802966 3.709628 5.774230 6.568061 6.658709 7.963866 6.232014 8.040184 8.614185 2.947773 3.887298 3.936358 0.000000 7.704660 3.206043 4.700285 2.148385 5.345033 2.228434 3.260853 1.103073 3.279894 2.554133 2.813658 4.336524 6.690766 7.224096 7.762010 8.637337 6.580279 9.093798 9.476454 2.444249 4.235141 3.521783 1.787908 0.000000 7.131393 4.262112 5.623732 2.149079 6.149878 3.407506 2.243646 3.328661 1.102513 2.628274 4.024560 5.268263 7.376664 8.375759 7.881377 9.608142 8.389773 9.190817 9.978233 4.231309 2.779385 2.499660 3.917917 4.121379 0.000000 5.670245 3.072998 4.906659 2.127990 4.803538 2.817538 2.193510 2.743712 1.106863 3.409243 4.565124 4.200306 6.084696 7.208241 6.525475 8.450567 7.349692 7.885492 8.754746 3.885360 2.495712 3.097123 2.855469 3.802966 1.790468 0.000000 8.845260 4.651255 5.651241 2.184269 6.847098 3.203007 3.025443 2.727485 2.908083 1.119652 2.184232 5.630274 8.121459 8.715287 9.062335 10.059297 8.188598 10.367545 10.811661 3.360652 4.089877 2.568020 3.774472 2.581498 3.059616 3.943254 0.000000 9.037598 5.351061 6.723375 2.101510 7.538496 4.115738 3.517832 3.411528 2.614842 1.106059 2.165846 6.487900 8.859782 9.674636 9.597192 11.003905 9.363419 10.941407 11.582679 4.650998 4.461350 3.309636 4.207401 3.629040 2.262147 3.508656 1.786563 0.000000 9.849327 5.956373 7.752620 2.745551 8.161164 4.964888 5.077727 3.577849 4.052407 2.178703 1.103641 7.283165 9.575461 10.351380 10.399808 11.752222 9.890006 11.793622 12.413262 5.501371 6.100718 5.171471 3.943466 3.408567 4.175625 4.560062 3.101008 2.506338 0.000000 9.685173 5.345753 6.864612 2.817543 7.536420 4.255500 4.778570 2.931885 4.269210 2.203040 1.105581 6.545046 8.908254 9.472340 9.921178 10.885828 8.794689 11.277325 11.711356 4.482798 5.864678 4.767342 3.464173 2.248509 4.683399 4.916999 2.564139 3.101022 1.785394 0.000000 10.753422 6.541112 7.898878 3.467874 8.793881 5.266394 5.312670 4.158321 4.667397 2.189159 1.105989 7.708065 10.153912 10.765850 11.099717 12.158678 10.145001 12.455727 12.937528 5.494321 6.394462 5.033526 4.866306 3.691101 4.665781 5.480868 2.508012 2.507372 1.798497 1.785356 0.000000 2.650969 2.298416 3.215064 5.442772 1.024183 3.785329 4.447709 4.549110 4.972589 6.796705 7.680178 2.044230 2.102658 3.333333 2.678961 4.499000 3.882170 4.054873 4.796465 4.272481 4.066402 5.420956 4.040904 5.322721 5.938394 4.398364 6.904723 7.388508 7.859532 7.411538 8.688290 0.000000 5.708851 6.595396 5.048104 10.004432 4.659063 7.631609 8.346915 8.845626 9.541240 11.001361 11.908782 5.275267 3.432620 2.164971 3.874934 1.095656 2.721799 3.434536 2.171607 7.294852 7.784555 8.829655 8.671958 9.195290 10.420802 9.332395 10.633862 11.699856 12.418980 11.433115 12.723792 5.442965 0.000000 5.418162 3.857817 3.081441 7.060834 2.764306 4.812484 5.996066 5.701014 7.020053 8.020763 8.673681 2.951945 2.782668 2.172482 4.131489 3.359067 1.105700 4.873536 4.553402 4.454925 5.859607 6.544668 5.462767 5.870977 8.046305 6.915932 7.733309 8.885580 9.168297 8.059119 9.514144 3.494928 3.637455 0.000000 6.235075 5.417084 4.001362 8.642006 4.042388 6.270552 7.302584 7.319263 8.491563 9.513385 10.229477 4.271491 3.458970 2.163881 4.591997 2.639674 1.102890 4.852575 4.036564 5.760044 7.033659 7.718562 7.186906 7.446706 9.457101 8.437050 9.098535 10.349761 10.803267 9.618532 11.000593 4.892208 2.375162 1.791774 0.000000 5.728282 4.131840 2.320654 7.224647 3.193095 4.773305 5.679087 6.001226 6.983095 8.016090 8.868307 2.917553 3.005430 2.169504 4.317586 3.178560 1.104437 4.924732 4.447319 4.192123 5.411805 6.004492 6.067268 6.180095 7.888535 7.053000 7.531014 8.794492 9.506092 8.365018 9.596934 4.176395 3.320284 1.772318 1.797469 0.000000 2.902200 6.732781 6.134893 9.866768 4.621620 8.035770 8.236540 9.141390 8.991282 11.151381 12.244511 5.751253 3.464823 3.961609 2.170957 3.445112 5.473009 1.093310 2.192117 8.274913 7.375504 9.013679 8.769530 9.920337 9.695928 8.375676 11.117753 11.563231 12.458510 12.060836 13.194667 4.759657 4.350393 5.939980 5.924457 6.003812 0.000000 4.960727 7.554682 6.325194 10.941279 5.362054 8.758449 9.190696 9.981832 10.224969 12.092532 13.127979 6.305743 3.938952 3.462299 3.410935 2.179794 4.720224 2.173635 1.094702 8.683054 8.415902 9.803761 9.708030 10.555459 11.010599 9.808818 11.863648 12.643369 13.505710 12.793702 14.013560 5.872953 2.505241 5.479109 4.714767 5.307643 2.525727 0.000000 C14H19ClN2O2 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 0 263.61499999999984 AuxInfo=1/0/N:11,17,10,19,16,18,7,9,8,14,6,15,13,12,1,5,4,3,2/CRV:4.3,5.3,6.3,10.3,12.3,13.3,14.3,18.1/rA:38ClOO1NNCCCCCCC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s6;s4s7;s4;s10;s2s3s5;s5;s13;s1s13;s14;s14;s15;s16s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s5;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7802164 0.1367172 0.1223495 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= 12246 NPrTT= 61181 LenC2= 10259 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.13D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1263.36250129298 -1263.27481396730 0.087687325681 -1263.61384367537 -0.339029708070 -1263.52429311255 0.089550562817 -1263.72601273512 -0.201719622570 -1263.77157646812 -0.045563733002 -1263.77241352932 -0.000837061194 -1263.77268651052 -0.000272981199 -1263.77270218882 -0.000015678300 -1263.77270500458 -0.000002815760 -1263.77265584514 0.000049159434 -1263.77265613550 -0.000000290354 -1263.77265602048 0.000000115021 -1263.77265636939 -0.000000348912 -1263.77265638477 -0.000000015383 -1263.77265638565 -0.000000000875 -1263.77265638583 -0.000000000184 -1263.77265638584 -0.000000000007 -1263.77265639 18 1.258507975400e+03 -6.022424234320e+03 1.971946180541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729770. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.35D+02 1.08D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 7.93D+01 2.58D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 4.47D-01 8.37D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 2.05D-04 1.19D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 3.45D-08 1.97D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 6 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 5.02D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.21D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.822 -2.315 181.407 9.043 -1.414 116.049 370.006 -6.945 344.473 21.318 -22.069 204.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3476.700S 2017-11-10T12:48:24.000+01:00 -100.71329 -18.80025 -18.75221 -14.04588 -13.98621 -10.05142 -9.97344 -9.96835 -9.95989 -9.93197 -9.92310 -9.91936 -9.91919 -9.91904 -9.91705 -9.91404 -9.89807 -9.88900 -9.88126 -9.19224 -7.01782 -7.00440 -7.00401 -1.00981 -0.93029 -0.87791 -0.84513 -0.80665 -0.76951 -0.71835 -0.70549 -0.68182 -0.65922 -0.65610 -0.63082 -0.58988 -0.56747 -0.55369 -0.53957 -0.51822 -0.50819 -0.49546 -0.47811 -0.44820 -0.43993 -0.43353 -0.42162 -0.41106 -0.40029 -0.39890 -0.39086 -0.38549 -0.38003 -0.37213 -0.35406 -0.35077 -0.34720 -0.34380 -0.33551 -0.32942 -0.32528 -0.32185 -0.31848 -0.31555 -0.30244 -0.29463 -0.29112 -0.28749 -0.28151 -0.26638 -0.24986 -0.23366 -0.22388 -0.21064 -0.16292 -0.05365 -0.04712 -0.02712 -0.00964 0.04442 0.07064 0.07517 0.08833 0.09388 0.10156 0.10379 0.10483 0.10864 0.11414 0.11484 0.12203 0.12994 0.13532 0.14248 0.15295 0.15991 0.16294 0.16427 0.16790 0.17214 0.17720 0.18289 0.18747 0.19009 0.19404 0.20820 0.21171 0.21844 0.22525 0.23052 0.23343 0.24266 0.24653 0.25145 0.25552 0.27062 0.27330 0.28141 0.28482 0.29256 0.29538 0.29943 0.31421 0.32750 0.33330 0.34337 0.34700 0.35131 0.35370 0.35652 0.36014 0.37248 0.37387 0.37953 0.38456 0.38751 0.39519 0.39888 0.41136 0.41841 0.41984 0.42543 0.43039 0.43882 0.44793 0.46132 0.47142 0.48372 0.48912 0.49358 0.49799 0.52232 0.52332 0.54776 0.55593 0.56127 0.59950 0.60484 0.61444 0.64391 0.65596 0.67729 0.68332 0.68959 0.70324 0.73321 0.75446 0.76472 0.77276 0.79698 0.80156 0.82439 0.84213 0.85487 0.87452 0.89000 0.90389 0.90864 0.91710 0.93282 0.94739 0.95904 0.96616 0.97487 0.99771 1.01482 1.02068 1.04311 1.06006 1.07083 1.08245 1.09845 1.10704 1.11877 1.12693 1.14893 1.15193 1.16073 1.18264 1.19425 1.20484 1.22093 1.23779 1.24114 1.30955 1.31661 1.37953 1.42085 1.45182 1.48349 1.53589 1.69510 1.74811 5.87124 5.90262 5.91018 8.81545 22.27471 22.39474 22.46085 22.53708 22.53881 22.57116 22.58819 22.62464 22.63029 22.65164 22.65762 22.66506 22.66885 22.77202 31.49679 31.53459 41.52229 41.54454 217.71885 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 Cl O O N N 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 H H H -0.064789 -0.322301 -0.260193 -0.054625 -0.468464 0.003490 -0.479662 -0.470163 -0.442545 -0.310639 -0.670043 0.249609 0.419158 0.371010 -0.304743 -0.398867 -0.820735 -0.246003 -0.227479 0.264930 0.251384 0.226918 0.259802 0.204596 0.232136 0.228500 0.181880 0.207392 0.230966 0.207551 0.205959 0.331386 0.236685 0.227955 0.219033 0.289155 0.257518 0.234237 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 Cl O O N N C C C C C C C C C C C C C C -0.064789 -0.322301 -0.260193 -0.054625 -0.137078 0.268421 -0.001360 -0.005764 0.018091 0.078633 -0.025567 0.249609 0.419158 0.371010 -0.304743 -0.162183 -0.084592 0.011514 0.006758 0.00000 4.87725989e-02 -3.86666281e-01 -8.43275077e-02 2.50821719e+02 -2.31513712e+00 1.81407294e+02 9.04318288e+00 -1.41436222e+00 1.16048581e+02 -19.2438 -1.1469 -0.0015 -0.0010 0.0009 3.9128 10.4104 29.3670 31.2261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1921 29.0475 31.1105 57.9131 67.0442 86.6851 91.6702 125.4284 149.1977 157.6440 187.5107 198.1673 212.3912 229.1911 256.5357 297.2494 301.4148 317.6327 343.7314 375.3950 394.4230 430.3628 438.8581 465.9278 509.6809 521.8871 541.4124 603.8690 609.9679 633.6378 664.1389 690.0854 715.4298 734.5681 757.2953 772.5821 789.1460 800.2915 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