Gaussian 09 GINC-KIMIK2104 CBGUSER 000004692 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6238.inp" -scrdir="/scratch/" chk=000004692.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004692 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 R40 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 17 17 18 18 18 4 5 6 14 14 5 8 9 6 19 7 20 10 12 21 11 22 23 24 25 26 13 27 28 15 29 30 14 17 16 31 32 16 33 18 34 35 36 37 38 1.437 1.4332 1.4448 1.3578 1.2179 1.516 1.4935 1.4933 1.5004 1.0839 1.5309 1.0933 1.5414 1.4913 1.0966 1.5302 1.0985 1.092 1.0962 1.0939 1.0953 1.5394 1.0986 1.0983 1.5045 1.0987 1.0975 1.4693 1.3361 1.5106 1.0916 1.0983 1.3474 1.0902 1.5094 1.0849 1.0847 1.094 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 6 1 1 5 5 8 1 1 4 4 6 2 2 2 5 5 7 6 6 6 10 10 12 4 4 4 11 11 22 4 4 4 24 24 25 7 7 7 13 13 27 8 8 8 15 15 29 7 7 14 10 10 10 16 16 31 2 2 3 11 11 16 13 13 15 12 12 34 16 16 16 36 36 37 2 4 4 4 4 4 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 8 9 8 9 9 6 19 6 19 19 5 7 20 7 20 20 10 12 21 12 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 14 17 17 16 31 32 31 32 32 3 12 12 16 33 33 15 18 18 34 35 35 36 37 38 37 38 38 112.564 113.1471 111.3634 124.5042 117.3575 116.113 114.0632 117.0161 124.415 118.6552 112.7354 108.0333 107.4138 105.6558 111.9249 111.631 111.8169 113.6455 102.0961 110.6395 112.5143 109.252 108.4425 113.715 108.4661 111.7436 107.7932 110.1795 104.4302 111.9606 111.076 110.9001 107.1331 107.2567 108.3222 115.804 109.7785 109.0796 108.1447 108.0778 105.4471 118.7385 107.9341 109.0159 106.8352 108.7029 104.7149 110.5299 128.0761 121.3801 114.985 109.0493 107.9628 111.6506 107.9768 104.6344 125.6359 107.314 127.0499 129.5998 113.1072 117.1936 124.9228 115.4648 119.5674 120.7351 121.981 117.2833 111.0398 112.3592 110.1265 107.34 108.517 107.294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 14 6 6 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 19 19 19 2 2 2 5 5 5 20 20 20 6 6 6 12 12 12 21 21 21 6 6 10 10 21 21 4 4 4 22 22 22 23 23 23 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 7 7 17 17 7 7 14 14 10 10 31 31 32 32 11 11 33 33 13 13 13 15 15 15 2 2 2 2 2 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 6 6 6 14 14 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 5 7 20 3 12 6 19 6 19 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 2 7 20 2 7 20 2 7 20 10 12 21 10 12 21 10 12 21 13 27 28 13 27 28 13 27 28 14 17 14 17 14 17 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 16 33 16 33 16 33 2 3 2 3 34 35 34 35 15 18 15 18 15 18 13 18 13 18 36 37 38 36 37 38 -119.2556 1.6519 121.1505 179.967 0.1565 1.406 156.6704 -161.7344 -6.47 -174.0117 66.0825 -48.5021 -107.9401 132.154 17.5694 55.389 -64.5168 -179.1014 33.3361 153.0594 -86.4239 -30.6624 89.0609 -150.4223 164.7746 -75.5022 45.0146 -74.5525 167.3931 41.1948 -141.4189 100.5267 -25.6716 62.0416 -56.0128 177.7889 118.7832 -2.6385 -117.8809 -122.7938 115.7845 0.5421 3.3031 -118.1186 126.639 64.9224 -57.8608 -172.9405 -179.6661 57.5507 -57.529 -59.1682 178.0486 62.969 2.8122 -175.8307 -119.3866 61.9705 119.6506 -58.9923 46.2972 -75.3475 171.453 166.5832 44.9385 -68.261 -80.0394 158.3159 45.1163 50.3125 -75.9524 170.9109 173.9531 47.6882 -65.4485 -72.3552 161.3799 48.2432 61.8618 -121.9192 -175.9411 0.2778 -63.4453 112.7737 -1.9875 178.2054 176.7612 -3.0459 -0.4353 179.2904 -178.9466 0.7791 -123.5097 58.9522 1.4069 -176.1312 115.8996 -61.6386 -2.8946 174.5498 -178.9846 -1.5401 -66.3562 173.4109 53.8669 115.9644 -4.2684 -123.8124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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= 11026 NPrTT= 55716 LenC2= 10257 LenP2D= 33957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.26D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00327 0.00568 0.00622 0.00823 0.00957 0.01217 0.01337 0.01386 0.01509 0.01671 0.01733 0.02007 0.02319 0.02797 0.02865 0.02940 0.03162 0.03507 0.03673 0.03697 0.04286 0.04602 0.04805 0.04926 0.05022 0.05351 0.05800 0.05884 0.05949 0.06103 0.06378 0.06966 0.07003 0.07145 0.07731 0.08271 0.08529 0.09049 0.09354 0.09615 0.10404 0.10746 0.12906 0.13308 0.13713 0.14398 0.14877 0.15834 0.15971 0.15987 0.15998 0.16000 0.16013 0.16051 0.16099 0.16194 0.16400 0.17391 0.17707 0.17832 0.19874 0.21257 0.22493 0.23450 0.24465 0.25043 0.25243 0.25615 0.27188 0.27870 0.28275 0.29091 0.29210 0.29897 0.31093 0.31463 0.31807 0.32267 0.32935 0.33103 0.33300 0.33829 0.33853 0.33854 0.33889 0.33944 0.34000 0.34072 0.34133 0.34221 0.34247 0.34365 0.34402 0.34421 0.34537 0.34645 0.34805 0.35260 0.35302 0.35433 0.35526 0.36184 0.38355 0.49344 0.54793 0.58844 0.94899 RFO step: Lambda=-1.54280396D-07. 1 2 0.00086125 0.00000050 0.00000113 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.88933 2.84194 2.83891 2.67354 2.35021 2.85569 2.88696 2.87256 2.86136 2.08189 2.96068 2.08133 2.93631 2.87205 2.09135 2.94948 2.09533 2.08378 2.08461 2.08885 2.08909 2.94535 2.09276 2.09130 2.88813 2.08964 2.09703 2.83589 2.56246 2.87937 2.08476 2.09780 2.57976 2.08079 2.87616 2.07097 2.07123 2.09403 2.08557 2.09421 1.93357 1.96070 1.98246 2.13611 2.05929 2.03351 2.04674 1.97544 2.17440 2.04000 1.97594 1.88795 1.86231 1.83138 1.96651 1.93784 1.96920 1.98240 1.80679 1.89764 1.96687 1.88318 1.92575 2.02221 1.86589 1.91471 1.87562 1.93470 1.84006 1.92870 1.93645 1.93082 1.89338 1.88410 1.88890 1.99010 1.91271 1.88395 1.90919 1.90721 1.85579 2.08229 1.88243 1.86241 1.87247 1.90923 1.84106 1.91367 2.25072 2.11874 1.97820 1.92133 1.87035 1.92910 1.90625 1.85342 2.13276 1.89305 2.25734 2.25374 1.99751 2.02974 2.16306 2.01810 2.10192 2.13716 2.08927 2.05675 1.95831 1.94798 1.93322 1.87876 1.85724 1.88418 -1.98039 0.13967 2.23314 3.09545 -0.05416 0.10908 2.76913 -2.67221 -0.01217 -3.08669 1.10675 -0.88015 -1.91989 2.27355 0.28665 0.86637 -1.22337 3.07291 0.64825 2.74914 -1.43738 -0.51218 1.58871 -2.59780 2.96856 -1.21373 0.88294 -1.33814 2.89067 0.66249 -2.59553 1.63329 -0.59489 1.01226 -1.04211 3.01290 1.97570 -0.16308 -2.21069 -2.23806 1.90635 -0.14126 -0.02651 -2.16529 2.07028 1.21302 -0.93348 -2.94757 -3.02242 1.11427 -0.89983 -0.89194 -3.03844 1.23066 0.13564 -3.01688 -2.01343 1.11724 2.16347 -0.98905 0.85377 -1.28602 3.02622 2.93821 0.79842 -1.17252 -1.34266 2.80073 0.82979 0.89601 -1.27458 3.00029 3.04443 0.87384 -1.13448 -1.21367 2.89892 0.89061 1.08414 -2.13214 -3.05435 0.01256 -1.06554 2.00138 -0.05679 3.07604 3.09476 -0.05561 0.01717 -3.12756 -3.13648 0.00198 -2.13305 1.02456 0.03332 -3.09226 2.06631 -1.05927 -0.07106 3.05379 -3.13682 -0.01197 -1.10001 3.07272 0.97273 2.05699 -0.05346 -2.15346 0.00007 0.00008 0.00003 0.00007 0.00014 0.00000 0.00003 0.00009 0.00001 0.00001 0.00004 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 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-0.00001 0.00007 -0.00001 -0.00006 0.00002 -0.00006 0.00007 0.00015 0.00007 0.00083 0.00085 0.00089 0.00091 0.00088 0.00090 0.00038 0.00024 0.00037 0.00047 0.00033 0.00046 0.00039 0.00026 0.00038 0.00064 0.00067 0.00060 0.00059 0.00062 0.00055 0.00066 0.00069 0.00062 -0.00061 -0.00065 -0.00055 -0.00059 -0.00058 -0.00062 -0.00070 -0.00054 -0.00072 -0.00056 0.00024 0.00006 0.00026 0.00008 0.00011 -0.00027 0.00008 -0.00030 0.00005 -0.00034 -0.00006 0.00034 -0.00002 0.00039 -0.00031 -0.00032 -0.00037 -0.00068 -0.00070 -0.00074 0.00014 0.00010 -0.00006 0.00015 0.00020 -0.00009 0.00018 0.00035 0.00011 0.00007 0.00011 0.00004 0.00009 0.00010 0.00001 0.00007 0.00002 0.00005 -0.00001 -0.00005 0.00002 0.00009 -0.00001 0.00000 0.00010 -0.00002 0.00003 0.00009 0.00000 0.00003 0.00000 -0.00001 0.00006 0.00003 0.00004 -0.00001 0.00005 0.00008 -0.00001 0.00003 -0.00005 0.00037 -0.00017 0.00028 -0.00006 -0.00026 0.00000 0.00010 -0.00001 0.00015 -0.00017 0.00020 0.00003 0.00011 -0.00018 0.00000 -0.00011 -0.00011 0.00000 -0.00008 -0.00003 -0.00005 0.00027 0.00005 0.00000 -0.00009 -0.00008 0.00010 0.00003 -0.00007 -0.00023 -0.00006 0.00020 0.00001 0.00016 -0.00025 0.00004 -0.00002 0.00004 0.00010 0.00012 0.00029 -0.00008 -0.00020 -0.00002 -0.00006 0.00006 -0.00013 0.00012 0.00001 -0.00005 0.00003 0.00008 -0.00006 -0.00010 0.00012 -0.00011 0.00008 0.00003 0.00021 -0.00012 -0.00009 0.00004 0.00003 -0.00006 0.00009 -0.00015 0.00006 0.00002 -0.00003 0.00002 0.00002 -0.00014 0.00011 -0.00007 -0.00015 -0.00021 0.00090 0.00064 -0.00031 -0.00043 -0.00014 -0.00026 0.00007 0.00015 0.00016 0.00034 0.00042 0.00044 0.00021 0.00029 0.00030 0.00147 0.00153 0.00154 0.00152 0.00158 0.00159 0.00158 0.00164 0.00165 0.00033 0.00027 0.00058 0.00027 0.00020 0.00051 0.00031 0.00025 0.00055 -0.00049 -0.00039 -0.00067 -0.00033 -0.00023 -0.00051 -0.00058 -0.00048 -0.00076 -0.00031 -0.00021 -0.00036 -0.00040 -0.00030 -0.00045 -0.00011 -0.00002 -0.00017 0.00076 0.00073 0.00091 0.00088 0.00080 0.00077 0.00054 0.00043 0.00050 0.00051 0.00039 0.00046 0.00055 0.00043 0.00050 0.00084 0.00094 0.00074 0.00075 0.00084 0.00065 0.00097 0.00106 0.00086 -0.00098 -0.00091 -0.00090 -0.00083 -0.00087 -0.00080 -0.00090 -0.00118 -0.00087 -0.00116 0.00040 0.00023 0.00036 0.00020 -0.00031 -0.00081 -0.00036 -0.00086 -0.00031 -0.00081 0.00007 0.00059 0.00000 0.00052 -0.00057 -0.00058 -0.00072 -0.00105 -0.00106 -0.00120 2.88947 2.84204 2.83885 2.67368 2.35040 2.85560 2.88715 2.87291 2.86147 2.08195 2.96079 2.08137 2.93640 2.87216 2.09136 2.94955 2.09535 2.08383 2.08461 2.08880 2.08912 2.94544 2.09275 2.09130 2.88823 2.08963 2.09706 2.83598 2.56247 2.87940 2.08475 2.09779 2.57983 2.08081 2.87619 2.07096 2.07127 2.09412 2.08555 2.09424 1.93352 1.96107 1.98229 2.13639 2.05924 2.03326 2.04674 1.97555 2.17439 2.04014 1.97577 1.88816 1.86235 1.83149 1.96633 1.93784 1.96908 1.98230 1.80679 1.89757 1.96684 1.88314 1.92602 2.02226 1.86589 1.91462 1.87553 1.93480 1.84009 1.92864 1.93622 1.93075 1.89358 1.88411 1.88906 1.98985 1.91275 1.88393 1.90923 1.90731 1.85590 2.08258 1.88235 1.86220 1.87244 1.90917 1.84112 1.91354 2.25084 2.11875 1.97816 1.92136 1.87042 1.92904 1.90615 1.85354 2.13265 1.89313 2.25737 2.25395 1.99739 2.02965 2.16310 2.01813 2.10185 2.13725 2.08913 2.05681 1.95833 1.94795 1.93324 1.87878 1.85710 1.88430 -1.98046 0.13952 2.23293 3.09635 -0.05352 0.10877 2.76869 -2.67235 -0.01243 -3.08662 1.10690 -0.87998 -1.91955 2.27398 0.28709 0.86658 -1.22308 3.07322 0.64972 2.75068 -1.43583 -0.51066 1.59029 -2.59621 2.97013 -1.21209 0.88459 -1.33781 2.89094 0.66307 -2.59526 1.63349 -0.59439 1.01257 -1.04186 3.01345 1.97521 -0.16348 -2.21136 -2.23838 1.90612 -0.14177 -0.02709 -2.16578 2.06952 1.21271 -0.93369 -2.94793 -3.02282 1.11396 -0.90028 -0.89205 -3.03845 1.23049 0.13640 -3.01615 -2.01252 1.11812 2.16427 -0.98828 0.85431 -1.28559 3.02671 2.93871 0.79881 -1.17207 -1.34212 2.80117 0.83029 0.89686 -1.27364 3.00103 3.04518 0.87468 -1.13383 -1.21271 2.89998 0.89147 1.08316 -2.13304 -3.05525 0.01173 -1.06640 2.00058 -0.05769 3.07485 3.09389 -0.05676 0.01757 -3.12732 -3.13611 0.00218 -2.13336 1.02375 0.03296 -3.09311 2.06600 -1.06007 -0.07099 3.05438 -3.13682 -0.01145 -1.10058 3.07214 0.97201 2.05594 -0.05453 -2.15466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000018 0.004711 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.894622e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 17 17 18 18 18 4 5 6 14 14 5 8 9 6 19 7 20 10 12 21 11 22 23 24 25 26 13 27 28 15 29 30 14 17 16 31 32 16 33 18 34 35 36 37 38 1.529 1.5039 1.5023 1.4148 1.2437 1.5112 1.5277 1.5201 1.5142 1.1017 1.5667 1.1014 1.5538 1.5198 1.1067 1.5608 1.1088 1.1027 1.1031 1.1054 1.1055 1.5586 1.1074 1.1067 1.5283 1.1058 1.1097 1.5007 1.356 1.5237 1.1032 1.1101 1.3652 1.1011 1.522 1.0959 1.096 1.1081 1.1036 1.1082 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 6 1 1 5 5 8 1 1 4 4 6 2 2 2 5 5 7 6 6 6 10 10 12 4 4 4 11 11 22 4 4 4 24 24 25 7 7 7 13 13 27 8 8 8 15 15 29 7 7 14 10 10 10 16 16 31 2 2 3 11 11 16 13 13 15 12 12 34 16 16 16 36 36 37 2 4 4 4 4 4 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 14 8 9 8 9 9 6 19 6 19 19 5 7 20 7 20 20 10 12 21 12 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 14 17 17 16 31 32 31 32 32 3 12 12 16 33 33 15 18 18 34 35 35 36 37 38 37 38 38 110.7855 112.3396 113.5868 122.3904 117.9888 116.5118 117.2695 113.1844 124.5839 116.8833 113.2131 108.1718 106.7026 104.9306 112.6728 111.0301 112.8266 113.5833 103.5213 108.7268 112.6933 107.8985 110.3372 115.8641 106.9076 109.7048 107.465 110.8501 105.4276 110.5066 110.9503 110.6277 108.4825 107.9508 108.2257 114.0243 109.5904 107.9423 109.3885 109.275 106.3287 119.3063 107.8555 106.708 107.2845 109.3908 105.4849 109.6455 128.9567 121.3949 113.3426 110.0842 107.1629 110.5294 109.2201 106.193 122.1983 108.4637 129.3361 129.1295 114.449 116.2956 123.9343 115.6285 120.4309 122.4503 119.7066 117.8429 112.2027 111.6113 110.7655 107.6452 106.4119 107.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 6 6 8 8 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 19 19 19 2 2 2 5 5 5 20 20 20 6 6 6 12 12 12 21 21 21 6 6 10 10 21 21 4 4 4 22 22 22 23 23 23 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 7 7 17 17 7 7 14 14 10 10 31 31 32 32 11 11 33 33 13 13 13 15 15 2 2 2 2 2 4 4 4 4 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 6 6 6 14 14 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 5 7 20 3 12 6 19 6 19 11 22 23 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 2 7 20 2 7 20 2 7 20 10 12 21 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.008904 0.000000 5.177034 2.292102 0.000000 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0.76648 0.41298 0.83636 0.81028 0.91694 -0.13709 0.00944 -0.09117 1.17431 0.81392 0.76114 0.53071 0.90102 0.77928 0.92990 0.06090 0.09043 0.18239 1.17434 0.81387 0.74729 0.57426 0.75989 0.87238 0.96321 -0.01435 0.04078 0.20643 1.17419 0.81393 0.72085 0.62775 0.89229 0.87197 0.91544 0.00131 0.02582 0.15280 1.17421 0.81409 0.72544 0.65493 0.90713 0.90008 0.89379 0.14572 0.15318 0.15656 1.17415 0.81423 0.72574 0.72523 0.92699 0.92842 0.90003 0.22354 0.22628 0.18589 1.17428 0.81412 0.72575 0.63978 0.87324 0.89109 0.90197 0.10465 0.17671 0.17524 1.17421 0.81420 0.72379 0.62745 0.89885 0.87903 0.91909 0.17839 0.10011 0.14111 1.17435 0.81389 0.75965 0.36309 0.90636 0.90353 0.81080 -0.20051 0.00020 0.17702 1.17421 0.81411 0.72008 0.69396 0.86465 0.93648 0.89712 0.09001 0.22689 0.15796 1.17447 0.81388 0.80330 0.19723 0.86341 0.87759 0.77291 0.05104 0.19336 0.16507 1.17440 0.81402 0.74707 0.52048 0.86816 0.86022 0.87792 0.15580 0.15503 0.21740 1.17442 0.81396 0.75541 0.36250 0.86301 0.85708 0.84907 -0.00907 -0.00625 -0.14785 1.17438 0.81409 0.75238 0.65533 0.96256 0.91117 0.75822 0.23577 0.20930 0.22074 1.17417 0.81426 0.72505 0.73050 0.93254 0.90412 0.90937 0.25037 0.19813 0.20632 0.52325 0.22750 0.52116 0.23787 0.51691 0.21961 0.51504 0.24880 0.52242 0.26996 0.51126 0.24387 0.51413 0.25364 0.51261 0.26001 0.51669 0.24660 0.51896 0.26273 0.51998 0.26379 0.51448 0.26039 0.52360 0.24870 0.51494 0.26228 0.52277 0.25469 0.51839 0.25819 0.51139 0.22167 0.51634 0.26078 0.51444 0.24911 0.51313 0.26041 -5.4733 -5.0830 -1.1268 7.5541 -122.3509 -113.7156 -102.7337 -13.2625 -2.6149 -2.6695 -9.4175 -0.7822 10.1997 -13.2625 -2.6149 -2.6695 -79.3534 -27.4441 9.5302 0.4357 -19.5029 -11.4694 6.4547 6.7774 -10.1329 -0.6053 -3811.2603 -2033.2737 -530.2822 -187.1399 -39.1314 7.9056 -19.5083 1.9102 -7.6947 -906.6507 -640.4736 -403.9588 18.3864 -14.3862 12.5492 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175305 0.000000 5.326050 2.328828 0.000000 1.528968 3.832554 5.951146 0.000000 1.503889 2.443028 4.455833 1.511164 0.000000 2.577025 1.502285 3.584474 2.678414 1.514169 0.000000 3.937098 2.462599 3.682620 3.566244 2.564413 1.566725 0.000000 2.539160 4.512480 6.748861 1.527714 2.662878 3.192291 3.959691 0.000000 2.551156 5.034319 6.937691 1.520092 2.598145 3.981405 4.615905 2.591877 0.000000 4.936123 3.546535 4.678939 4.396931 3.758551 2.610928 1.553828 4.248011 5.539323 0.000000 3.965047 5.614144 7.691196 2.617323 3.733061 4.149023 4.387466 1.560797 3.111908 4.358148 0.000000 4.774483 2.366107 2.482912 4.733712 3.431333 2.424449 1.519825 5.349708 5.683616 2.558595 5.884944 0.000000 4.961331 4.536537 6.067470 4.085253 4.009789 3.253001 2.610673 3.481918 5.147221 1.558612 3.182397 3.956726 0.000000 4.410379 1.414775 1.243675 4.852668 3.386479 2.401443 2.468912 5.586287 5.899515 3.559855 6.466284 1.500688 4.881149 0.000000 4.611868 5.589702 7.365507 3.179719 3.867875 4.098476 3.781630 2.665916 3.541325 3.672642 1.528333 5.233171 2.551011 6.128142 0.000000 5.060921 5.208976 6.732133 3.834939 4.040619 3.795012 3.049969 3.401813 4.481019 2.575439 2.613964 4.433562 1.523695 5.513417 1.365153 0.000000 6.051194 3.646021 3.002348 5.901094 4.650607 3.757701 2.596166 6.523659 6.692759 3.267126 6.864375 1.355997 4.697499 2.492171 5.982306 5.040026 0.000000 6.248931 6.010297 7.111132 5.030847 5.037158 4.752016 3.595263 4.841380 5.446109 3.119032 3.980047 4.646850 2.577646 5.978192 2.506966 1.521997 4.841448 0.000000 2.186309 2.715187 4.258930 2.236721 1.101687 2.195774 2.855313 3.603745 2.746386 4.281894 4.498541 3.358052 4.717105 3.320177 4.407693 4.555318 4.408288 5.288460 0.000000 2.725564 2.079071 4.245676 2.853659 2.168571 1.101391 2.237531 2.853804 4.333224 2.647625 3.893876 3.227054 2.990759 3.138285 4.108423 3.829171 4.536621 4.999513 3.104709 0.000000 4.001288 3.241974 4.413219 3.303097 2.535655 2.189237 1.106697 3.842258 4.042588 2.167059 4.021839 2.168818 2.765188 3.242839 3.187197 2.601256 2.930410 2.973189 2.609244 2.944068 0.000000 2.773789 5.216950 7.516555 2.132755 3.402593 4.052750 4.999543 1.108801 2.896123 5.284241 2.168944 6.335617 4.474713 6.413495 3.554482 4.421696 7.553440 5.870684 4.315983 3.611321 4.918957 0.000000 2.713099 3.993649 6.244550 2.164680 2.739255 2.734940 3.580279 1.102689 3.520205 3.660146 2.208428 4.939544 2.999670 5.097745 3.084507 3.410150 6.161270 4.893552 3.810682 2.071685 3.764793 1.759509 0.000000 2.657971 4.981947 6.670537 2.168510 2.699367 4.195494 4.864461 3.524122 1.103130 6.016784 4.175989 5.681219 5.872671 5.758266 4.449185 5.244247 6.637998 6.061421 2.445020 4.739494 4.290113 3.809368 4.324296 0.000000 3.476847 5.524777 7.296939 2.175801 3.127897 4.338734 4.604541 2.948524 1.105371 5.414340 2.907591 5.726010 4.914123 6.208257 2.952478 3.958924 6.582346 4.731405 3.175472 4.746717 3.825823 3.438998 3.897089 1.792165 0.000000 3.000899 5.861208 7.869194 2.171829 3.474460 4.824486 5.582604 2.803428 1.105500 6.386476 3.287134 6.706126 5.822390 6.845530 4.058990 5.168403 7.758609 6.224470 3.738811 4.998231 5.066652 2.683962 3.829952 1.786262 1.791189 0.000000 5.185093 3.424507 4.481299 4.911594 4.190162 2.807124 2.189687 4.659679 6.212906 1.107439 4.976922 2.841192 2.191279 3.486041 4.539453 3.515437 3.607709 4.152853 4.810886 2.562031 3.084630 5.590552 3.853241 6.675563 6.236119 6.999977 0.000000 5.908096 4.305845 4.976116 5.298590 4.619590 3.534865 2.167613 5.214957 6.295798 1.106666 5.124135 2.719309 2.189234 3.979565 4.175671 2.900981 2.937627 2.877593 4.964675 3.718812 2.544089 6.279836 4.710880 6.724692 6.029005 7.195608 1.772078 0.000000 4.345928 6.418933 8.502341 2.961502 4.297204 4.991672 5.280287 2.171924 2.930012 5.387713 1.105792 6.737440 4.235226 7.295238 2.136081 3.442920 7.690163 4.620497 4.931924 4.826385 4.777009 2.378532 3.077155 4.024535 2.633149 2.817516 6.054865 6.104634 0.000000 4.694030 6.167665 8.267636 3.522171 4.561755 4.728652 4.953684 2.159494 4.156528 4.602861 1.109701 6.470327 3.226633 7.045928 2.166428 2.958401 7.446841 4.345690 5.430156 4.244849 4.748920 2.504400 2.424098 5.227616 4.005237 4.204217 5.071707 5.366255 1.763363 0.000000 4.386049 4.360614 6.193102 3.622979 3.733714 3.051295 2.972278 2.750524 4.838920 2.197105 2.722143 4.378147 1.103205 5.005420 2.674756 2.172023 5.337462 3.518765 4.631634 2.471943 3.253634 3.628142 2.077304 5.633536 4.798885 5.374668 2.467538 3.093353 3.827241 2.620314 0.000000 6.009298 5.433659 6.804178 5.141738 5.107639 4.258062 3.530471 4.375790 6.179559 2.163969 3.890585 4.709391 1.110110 5.680356 3.246494 2.160473 5.276754 2.839567 5.817369 3.890199 3.736695 5.279306 3.835788 6.947609 5.889907 6.794612 2.521813 2.427309 4.910697 3.664785 1.769878 0.000000 5.219302 6.361475 8.024429 3.711836 4.467765 4.908903 4.496553 3.444029 3.623609 4.527061 2.222891 5.843328 3.518182 6.811994 1.101105 2.099500 6.456440 2.643941 4.802649 5.067233 3.695245 4.215018 4.055707 4.468813 2.759913 4.099566 5.481858 4.869079 2.313264 2.917286 3.764388 4.129494 0.000000 6.606471 4.518110 4.097290 6.211945 5.137674 4.328051 2.911018 6.731705 6.896674 3.274965 6.821751 2.152785 4.547740 3.506468 5.742444 4.705065 1.095911 4.200917 4.911711 5.055846 2.973304 7.811124 6.437637 6.927055 6.611638 7.965800 3.816597 2.638146 7.622464 7.380178 5.366977 5.007032 6.110716 0.000000 6.713604 4.059088 2.724008 6.741351 5.390014 4.510860 3.564053 7.450872 7.516262 4.256787 7.892209 2.124400 5.737972 2.701022 7.056158 6.133815 1.096045 5.912689 5.048978 5.297511 3.950423 8.443600 7.061162 7.347164 7.472044 8.585477 4.428754 3.924081 8.708232 8.484077 6.329348 6.285412 7.518670 1.877323 0.000000 6.228169 5.546820 6.344086 5.172137 4.864479 4.472037 3.099300 5.249029 5.623473 2.848336 4.661044 3.864624 2.901750 5.288470 3.239611 2.195229 3.862199 1.108115 4.951226 4.907309 2.471769 6.334005 5.231847 6.063562 4.974369 6.531232 3.907827 2.383008 5.340084 5.142377 3.906510 3.277536 3.399400 3.145489 4.905518 0.000000 6.621835 6.738917 7.856968 5.282035 5.463183 5.450726 4.388369 5.179085 5.389578 4.144284 4.145037 5.413889 3.528149 6.731424 2.624929 2.184444 5.559847 1.103634 5.600085 5.771472 3.569528 6.141427 5.446250 5.989546 4.508573 6.112973 5.204813 3.931957 4.535902 4.609388 4.344060 3.823473 2.284657 4.875174 6.603953 1.785310 0.000000 7.134777 6.701516 7.708475 5.950805 5.955607 5.488127 4.281383 5.570955 6.458069 3.438013 4.628278 5.252434 2.825463 6.611952 3.254944 2.177294 5.330211 1.108207 6.281929 5.600358 3.858955 6.565769 5.495826 7.123199 5.761244 7.182639 4.322889 3.003743 5.310793 4.756565 3.822278 2.637008 3.449021 4.601877 6.368233 1.774817 1.788915 0.000000 0.5622757 0.3523673 0.2502834 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= 214 214 215 216 217 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 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= 11026 NPrTT= 55716 LenC2= 10235 LenP2D= 33750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.36D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 216 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.732926721820 -807.863268171894 -0.130341450074 -807.944103166991 -0.080834995097 -807.298375960071 0.645727206920 -808.059828630981 -0.761452670911 -808.103087854496 -0.043259223515 -808.119899673216 -0.016811818720 -808.120192221794 -0.000292548578 -808.120251383670 -0.000059161875 -808.120259801645 -0.000008417976 -808.120323155662 -0.000063354017 -808.120323421053 -0.000000265391 -808.120323602044 -0.000000180990 -808.120323908046 -0.000000306003 -808.120323954626 -0.000000046579 -808.120323957222 -0.000000002597 -808.120323957402 -0.000000000179 -808.120323957451 -0.000000000049 -808.120323957420 0.000000000031 -808.120323957 19 8.055303468432e+02 -4.702976615205e+03 1.679693360985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15336861e+00 -1.99981059e+00 -4.43306263e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020615920 0.061803806 0.021281865 0.000879484 0.040205083 0.016664282 0.040753542 0.018762996 0.002243566 -0.007115744 -0.010116838 -0.008907028 0.000853346 -0.022449989 0.004772202 -0.023297871 -0.006454506 -0.000533805 -0.002239371 -0.012124339 0.002060973 -0.003922810 -0.008304579 0.010062990 -0.008378264 -0.003276540 -0.014720879 0.000394316 -0.006388493 -0.000260026 -0.010108742 -0.001414000 0.000277491 0.002375830 -0.009740957 -0.004505015 -0.004012918 0.003187924 0.001568669 -0.007588072 -0.022572121 -0.008271498 -0.006620434 0.005296068 -0.003677504 0.004682243 -0.006131063 -0.001022149 0.005309075 -0.014431470 -0.006755155 -0.001267789 0.001789468 -0.000551193 0.002522037 0.003443087 -0.011725233 -0.004308271 0.001631650 0.004688297 -0.007110468 -0.000093543 -0.003692709 -0.002684207 0.006696061 0.000697528 0.007429121 -0.001356728 0.003862942 0.004687036 0.002404930 -0.001096339 -0.004936552 -0.005306636 -0.004037118 -0.005175537 0.003450138 0.002460297 0.004067479 0.001946560 0.004507662 0.003621233 -0.003689354 -0.004352689 -0.004026579 0.002279745 -0.002101022 -0.001950110 -0.001181204 0.008059849 -0.004398758 0.007402704 0.003026996 0.001014048 -0.007505533 0.003773765 -0.002281870 -0.003305575 -0.006576191 -0.001702300 -0.007869374 -0.003184697 0.006926597 0.002922497 0.000311952 0.008637420 -0.002939538 -0.003495779 -0.004082377 0.001466729 -0.003547087 0.002440316 -0.008037067 0.002691790 0.061803806 0.010769125 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.141979231132 -808.141994065232 -0.000014834100 -808.141991804847 0.000002260385 -808.141994438107 -0.000002633260 -808.141994494417 -0.000000056310 -808.141994508467 -0.000000014050 -808.141994509262 -0.000000000795 -808.141994509245 0.000000000017 -808.141994509292 -0.000000000048 -808.141994509 9 8.041485127822e+02 -4.657107597798e+03 1.657679433246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063931. IVT= 166906 IEndB= 166906 NGot= 2818572288 MDV= 2522905178 LenX= 2522905178 LenY= 2522856337 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804064 -18.770129 -18.757810 -10.025922 -9.975714 -9.971155 -9.960742 -9.940587 -9.936416 -9.923766 -9.922093 -9.920746 -9.915046 -9.914818 -9.913780 -9.907929 -9.903484 -9.899975 -1.003505 -0.963237 -0.937154 -0.777915 -0.754034 -0.726999 -0.711609 -0.684645 -0.670993 -0.635319 -0.633415 -0.598440 -0.576283 -0.571116 -0.538911 -0.504472 -0.496587 -0.470565 -0.459840 -0.456827 -0.438338 -0.424173 -0.420022 -0.412618 -0.401052 -0.392972 -0.389758 -0.385640 -0.378822 -0.366857 -0.361624 -0.359679 -0.358630 -0.352923 -0.347004 -0.340634 -0.329910 -0.327027 -0.317838 -0.313828 -0.302177 -0.295960 -0.290171 -0.268632 -0.252063 -0.248174 -0.225740 -0.220552 -0.213591 -0.094941 -0.033124 0.012255 0.022767 0.036466 0.048143 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2.755166 2.905440 2.783027 2.865478 2.872971 2.682034 2.694459 2.820556 2.755673 2.754392 2.695464 2.846397 2.818882 2.983505 3.017537 3.000999 3.016200 5.100735 5.219265 5.320974 57.412411 57.408180 57.419430 57.395680 57.412113 57.402683 57.406926 57.386953 57.392835 57.385312 57.398694 57.389651 57.381409 57.390378 57.396794 105.847654 105.844192 105.840000 8.041485127822D+02 PT2863.900S 2017-04-14T18:23:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262481 -0.189566 -0.198206 0.487565 -0.223994 -0.138103 -0.196351 -0.525144 -0.830506 -0.476829 -0.456243 0.291624 -0.575459 0.087729 -0.390499 0.487726 -0.693942 -0.844836 0.249252 0.240966 0.263481 0.236158 0.207624 0.244868 0.232229 0.227375 0.236714 0.218314 0.216230 0.225134 0.227700 0.222783 0.222534 0.223418 0.266938 0.222889 0.236454 0.226457 0.00000 -9.97115 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80406 -18.77013 -18.75781 -10.02592 -9.97571 -9.97115 -9.96074 -9.94059 -9.93642 -9.92377 -9.92209 -9.92075 -9.91505 -9.91482 -9.91378 -9.90793 -9.90348 -9.89998 -1.00350 -0.96324 -0.93715 -0.77791 -0.75403 -0.72700 -0.71161 -0.68465 -0.67099 -0.63532 -0.63341 -0.59844 -0.57628 -0.57112 -0.53891 -0.50447 -0.49659 -0.47057 -0.45984 -0.45683 -0.43834 -0.42417 -0.42002 -0.41262 -0.40105 -0.39297 -0.38976 -0.38564 -0.37882 -0.36686 -0.36162 -0.35968 -0.35863 -0.35292 -0.34700 -0.34063 -0.32991 -0.32703 -0.31784 -0.31383 -0.30218 -0.29596 -0.29017 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0.27234 0.50934 0.27135 0.51846 0.25920 0.51004 0.27070 0.51718 0.26778 0.51225 0.26027 0.50653 0.23199 0.51074 0.26819 0.51092 0.25610 0.50767 0.26507 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290907 -0.215478 -0.205018 0.432957 -0.184372 -0.139504 -0.192756 -0.483509 -0.803541 -0.472543 -0.444537 0.327394 -0.553849 0.082797 -0.366895 0.457588 -0.685617 -0.834341 0.239910 0.233189 0.257656 0.231180 0.201663 0.240729 0.230972 0.226626 0.234669 0.217843 0.211478 0.219314 0.222343 0.219261 0.215036 0.227482 0.261475 0.221069 0.232984 0.227252 0.00000 -2.21946821e+00 -2.15267166e+00 -5.87198644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6413 -5.4715 -1.4925 7.9994 -122.8700 -114.8961 -103.2676 -13.0506 -3.0231 -3.1480 -9.1921 -1.2182 10.4103 -13.0506 -3.0231 -3.1480 -84.4083 -37.0628 5.9368 2.7763 -18.6084 -15.0193 6.0662 3.8760 -15.3520 0.1181 -3800.3893 -2163.1459 -576.6341 -193.6358 -32.3138 8.2362 -35.0566 10.0839 -17.3437 -922.4927 -638.3985 -426.9075 15.2105 -11.6903 5.9465 0 -808.1419945 5.873E-9 3.767E-5 -6.8340782,-0.905712,7.7397902,-9.7027903,-2.2476192,-2.3404563 C01 [X(C15H20O3)] -2.2194682 -2.1526717 -0.5871986 @ 0.000013556 0.000144132 0.000036277 -0.000013711 0.000081575 0.000041058 0.000142981 0.000027942 0.000039236 0.000096553 -0.000074548 0.000091384 -0.000026053 -0.000081410 -0.000046953 0.000008977 0.000019163 0.000013657 -0.000001028 0.000008279 -0.000018225 -0.000064725 -0.000005860 0.000011590 -0.000069995 0.000037467 -0.000127796 0.000021695 -0.000044846 0.000033516 -0.000018997 0.000004394 -0.000055335 0.000015291 -0.000032900 0.000002594 -0.000013613 0.000019598 0.000023472 -0.000108938 -0.000088206 -0.000051321 -0.000014912 0.000002301 0.000013178 -0.000003943 -0.000059438 0.000011263 -0.000011942 -0.000030210 0.000006318 -0.000025727 0.000024229 -0.000026069 0.000021679 -0.000007325 -0.000004155 -0.000010582 -0.000019984 0.000010197 -0.000019986 0.000000216 0.000011764 -0.000008497 -0.000001076 -0.000008546 0.000013778 0.000004142 0.000002234 0.000017920 -0.000001186 0.000009531 0.000015001 -0.000000927 0.000031930 0.000019358 0.000022574 -0.000000188 -0.000011366 -0.000000622 0.000000361 -0.000003682 0.000004140 -0.000011351 0.000014964 0.000010697 -0.000012983 0.000002514 0.000006141 -0.000000352 -0.000008852 0.000012533 -0.000017368 -0.000017981 0.000004631 -0.000015602 -0.000007543 0.000001775 -0.000008181 0.000003793 0.000006048 -0.000001179 0.000014373 0.000006797 0.000023908 0.000024190 -0.000008575 -0.000009774 0.000002752 0.000009751 0.000000556 0.000012698 -0.000001411 0.000001358 228.1586999999999 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000004692 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21508.inp" -scrdir="/scratch/" chk=000004692-Freq.chk nprocshared=8 mem=21GB #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 000004692 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000048 0.020813 0.007427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1387.1376601864 220 512 220 67 67 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175306 0.000000 5.326051 2.328828 0.000000 1.528968 3.832554 5.951146 0.000000 1.503889 2.443028 4.455833 1.511165 0.000000 2.577026 1.502285 3.584474 2.678414 1.514169 0.000000 3.937098 2.462600 3.682620 3.566244 2.564414 1.566725 0.000000 2.539159 4.512480 6.748861 1.527713 2.662878 3.192291 3.959691 0.000000 2.551156 5.034319 6.937691 1.520092 2.598145 3.981405 4.615905 2.591876 0.000000 4.936123 3.546535 4.678939 4.396930 3.758551 2.610927 1.553827 4.248012 5.539323 0.000000 3.965047 5.614144 7.691196 2.617322 3.733061 4.149022 4.387466 1.560797 3.111908 4.358148 0.000000 4.774484 2.366108 2.482913 4.733712 3.431333 2.424449 1.519825 5.349708 5.683616 2.558594 5.884943 0.000000 4.961331 4.536537 6.067470 4.085252 4.009789 3.253001 2.610673 3.481918 5.147220 1.558613 3.182396 3.956726 0.000000 4.410380 1.414776 1.243675 4.852669 3.386480 2.401443 2.468912 5.586288 5.899516 3.559854 6.466284 1.500688 4.881149 0.000000 4.611868 5.589702 7.365506 3.179718 3.867875 4.098476 3.781630 2.665916 3.541324 3.672642 1.528333 5.233170 2.551010 6.128143 0.000000 5.060921 5.208976 6.732133 3.834938 4.040619 3.795011 3.049968 3.401813 4.481019 2.575439 2.613963 4.433561 1.523694 5.513417 1.365153 0.000000 6.051194 3.646021 3.002349 5.901094 4.650607 3.757700 2.596165 6.523659 6.692759 3.267126 6.864375 1.355997 4.697500 2.492171 5.982306 5.040026 0.000000 6.248931 6.010297 7.111131 5.030847 5.037158 4.752015 3.595262 4.841380 5.446109 3.119032 3.980048 4.646850 2.577646 5.978192 2.506966 1.521997 4.841447 0.000000 2.186309 2.715187 4.258930 2.236721 1.101687 2.195774 2.855313 3.603744 2.746386 4.281893 4.498541 3.358052 4.717104 3.320178 4.407693 4.555317 4.408287 5.288459 0.000000 2.725565 2.079072 4.245676 2.853659 2.168572 1.101392 2.237532 2.853804 4.333224 2.647625 3.893876 3.227054 2.990759 3.138286 4.108423 3.829170 4.536621 4.999513 3.104709 0.000000 4.001288 3.241974 4.413220 3.303097 2.535654 2.189237 1.106696 3.842257 4.042588 2.167058 4.021838 2.168818 2.765188 3.242840 3.187196 2.601255 2.930410 2.973189 2.609243 2.944068 0.000000 2.773789 5.216950 7.516555 2.132753 3.402592 4.052749 4.999542 1.108800 2.896122 5.284241 2.168944 6.335616 4.474712 6.413495 3.554481 4.421695 7.553439 5.870684 4.315982 3.611320 4.918956 0.000000 2.713099 3.993649 6.244550 2.164680 2.739255 2.734940 3.580279 1.102689 3.520205 3.660146 2.208427 4.939544 2.999669 5.097746 3.084507 3.410150 6.161270 4.893552 3.810682 2.071685 3.764793 1.759508 0.000000 2.657971 4.981947 6.670537 2.168510 2.699367 4.195494 4.864461 3.524121 1.103130 6.016784 4.175989 5.681219 5.872670 5.758266 4.449185 5.244246 6.637998 6.061421 2.445020 4.739494 4.290113 3.809368 4.324296 0.000000 3.476846 5.524777 7.296939 2.175800 3.127897 4.338734 4.604541 2.948523 1.105370 5.414339 2.907591 5.726010 4.914122 6.208257 2.952478 3.958924 6.582346 4.731406 3.175471 4.746717 3.825822 3.438997 3.897088 1.792164 0.000000 3.000899 5.861208 7.869194 2.171830 3.474461 4.824486 5.582604 2.803427 1.105500 6.386476 3.287134 6.706126 5.822390 6.845531 4.058990 5.168403 7.758609 6.224471 3.738811 4.998232 5.066652 2.683961 3.829952 1.786262 1.791189 0.000000 5.185093 3.424507 4.481299 4.911594 4.190162 2.807123 2.189687 4.659679 6.212906 1.107439 4.976921 2.841192 2.191280 3.486042 4.539453 3.515436 3.607709 4.152852 4.810886 2.562031 3.084630 5.590552 3.853241 6.675563 6.236119 6.999978 0.000000 5.908097 4.305845 4.976115 5.298590 4.619590 3.534864 2.167613 5.214957 6.295798 1.106666 5.124134 2.719308 2.189235 3.979565 4.175672 2.900981 2.937627 2.877593 4.964675 3.718811 2.544090 6.279836 4.710880 6.724692 6.029005 7.195609 1.772077 0.000000 4.345928 6.418933 8.502341 2.961501 4.297204 4.991671 5.280287 2.171924 2.930012 5.387713 1.105792 6.737439 4.235225 7.295238 2.136080 3.442919 7.690162 4.620497 4.931924 4.826385 4.777009 2.378531 3.077154 4.024535 2.633149 2.817516 6.054864 6.104634 0.000000 4.694030 6.167665 8.267636 3.522170 4.561755 4.728651 4.953684 2.159494 4.156528 4.602861 1.109701 6.470327 3.226632 7.045928 2.166427 2.958400 7.446840 4.345690 5.430155 4.244849 4.748919 2.504400 2.424098 5.227616 4.005237 4.204217 5.071707 5.366255 1.763362 0.000000 4.386049 4.360614 6.193102 3.622979 3.733714 3.051295 2.972278 2.750525 4.838920 2.197105 2.722143 4.378146 1.103204 5.005420 2.674755 2.172022 5.337462 3.518765 4.631634 2.471942 3.253633 3.628142 2.077304 5.633536 4.798884 5.374668 2.467538 3.093352 3.827241 2.620315 0.000000 6.009298 5.433659 6.804178 5.141738 5.107639 4.258061 3.530471 4.375790 6.179559 2.163969 3.890585 4.709391 1.110110 5.680357 3.246494 2.160473 5.276754 2.839567 5.817368 3.890199 3.736695 5.279305 3.835788 6.947609 5.889906 6.794612 2.521813 2.427309 4.910697 3.664785 1.769877 0.000000 5.219302 6.361475 8.024428 3.711836 4.467765 4.908903 4.496553 3.444029 3.623609 4.527061 2.222891 5.843327 3.518181 6.811994 1.101105 2.099500 6.456439 2.643941 4.802649 5.067232 3.695244 4.215018 4.055706 4.468813 2.759913 4.099567 5.481858 4.869079 2.313265 2.917286 3.764388 4.129494 0.000000 6.606471 4.518110 4.097290 6.211944 5.137674 4.328051 2.911017 6.731705 6.896673 3.274965 6.821750 2.152784 4.547740 3.506468 5.742444 4.705064 1.095911 4.200916 4.911710 5.055846 2.973304 7.811123 6.437637 6.927055 6.611637 7.965799 3.816597 2.638146 7.622464 7.380177 5.366977 5.007032 6.110715 0.000000 6.713605 4.059088 2.724008 6.741352 5.390014 4.510860 3.564053 7.450872 7.516263 4.256786 7.892209 2.124401 5.737972 2.701022 7.056159 6.133815 1.096046 5.912689 5.048978 5.297512 3.950423 8.443600 7.061163 7.347165 7.472043 8.585477 4.428754 3.924082 8.708232 8.484077 6.329348 6.285412 7.518670 1.877324 0.000000 6.228169 5.546821 6.344086 5.172137 4.864479 4.472037 3.099300 5.249029 5.623473 2.848336 4.661044 3.864623 2.901750 5.288470 3.239611 2.195230 3.862198 1.108115 4.951226 4.907309 2.471769 6.334004 5.231848 6.063562 4.974369 6.531233 3.907827 2.383009 5.340084 5.142377 3.906510 3.277536 3.399400 3.145488 4.905518 0.000000 6.621835 6.738917 7.856967 5.282034 5.463183 5.450725 4.388369 5.179086 5.389578 4.144284 4.145037 5.413888 3.528149 6.731424 2.624929 2.184445 5.559847 1.103634 5.600085 5.771472 3.569528 6.141426 5.446250 5.989546 4.508573 6.112974 5.204813 3.931957 4.535902 4.609388 4.344060 3.823473 2.284656 4.875174 6.603953 1.785310 0.000000 7.134777 6.701516 7.708475 5.950804 5.955607 5.488126 4.281382 5.570956 6.458069 3.438013 4.628278 5.252433 2.825463 6.611952 3.254944 2.177294 5.330210 1.108206 6.281928 5.600358 3.858955 6.565769 5.495826 7.123198 5.761243 7.182639 4.322889 3.003743 5.310793 4.756565 3.822277 2.637008 3.449020 4.601877 6.368233 1.774817 1.788915 0.000000 C15H20O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,9,11,15,13,10,8,16,12,7,6,5,14,4,3,2,1/CRV:2.3,5.3,9.3,10.3,14.3,16.1/rA:38OOO1CCCCCCCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s2s5;s6;s4;s4;s7;s8;s7;s10;s2s3s12;s11;s13s15;s12;s16;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5622757 0.3523673 0.2502834 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= 11026 NPrTT= 55716 LenC2= 10235 LenP2D= 33750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.36D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.776023828905 -807.892335710512 -0.116311881607 -807.933559347003 -0.041223636491 -807.452955436893 0.480603910110 -808.103936404528 -0.650980967634 -808.135685491423 -0.031749086896 -808.141846266635 -0.006160775212 -808.141982276939 -0.000136010304 -808.142002790632 -0.000020513693 -808.141978758447 0.000024032185 -808.141977957748 0.000000800699 -808.141979193541 -0.000001235794 -808.141979174141 0.000000019401 -808.141979263589 -0.000000089448 -808.141979265829 -0.000000002241 -808.141979265952 -0.000000000122 -808.141979265997 -0.000000000045 -808.141979265986 0.000000000011 -808.141979266 18 8.041485265801e+02 -4.657107635776e+03 1.657679469743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301064299. IVT= 167274 IEndB= 167274 NGot= 2818572288 MDV= 2522904810 LenX= 2522904810 LenY= 2522855969 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= 24310 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= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908119. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.70D+02 6.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D+02 2.22D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.78D-01 6.37D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.46D-04 1.40D-03. 65 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.57D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.26D-12 9.05D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.13D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.248 16.108 166.532 6.252 9.264 126.565 340.241 40.140 295.322 14.161 34.625 225.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2521.200S 2017-04-14T18:28:40.000+02:00 -18.80406 -18.77013 -18.75781 -10.02592 -9.97571 -9.97115 -9.96074 -9.94059 -9.93642 -9.92377 -9.92210 -9.92075 -9.91505 -9.91482 -9.91378 -9.90793 -9.90348 -9.89997 -1.00350 -0.96324 -0.93715 -0.77791 -0.75404 -0.72700 -0.71161 -0.68465 -0.67099 -0.63532 -0.63341 -0.59844 -0.57628 -0.57112 -0.53891 -0.50447 -0.49659 -0.47057 -0.45984 -0.45683 -0.43834 -0.42417 -0.42002 -0.41262 -0.40105 -0.39297 -0.38976 -0.38564 -0.37882 -0.36686 -0.36162 -0.35968 -0.35863 -0.35292 -0.34700 -0.34063 -0.32991 -0.32703 -0.31784 -0.31383 -0.30218 -0.29596 -0.29017 -0.26863 -0.25206 -0.24817 -0.22574 -0.22055 -0.21359 -0.09494 -0.03313 0.01226 0.02277 0.03646 0.04814 0.05810 0.06174 0.07215 0.09080 0.09837 0.09938 0.10516 0.11427 0.11879 0.12296 0.12850 0.12993 0.13179 0.13559 0.14025 0.14228 0.14916 0.15587 0.15707 0.16614 0.16996 0.17335 0.17989 0.18264 0.19691 0.20214 0.20465 0.20652 0.21329 0.22729 0.23517 0.24184 0.24586 0.25187 0.26334 0.26923 0.27633 0.28103 0.28277 0.29238 0.29603 0.31187 0.31958 0.32348 0.33458 0.33884 0.34355 0.34907 0.35498 0.36441 0.37516 0.37694 0.38955 0.39454 0.39690 0.40356 0.41475 0.42478 0.42701 0.44847 0.44912 0.46240 0.46575 0.47620 0.48442 0.49384 0.50144 0.51332 0.51784 0.53519 0.54989 0.55511 0.56074 0.56705 0.58108 0.58441 0.60809 0.62234 0.66343 0.67796 0.70721 0.73439 0.74776 0.76399 0.78070 0.78831 0.79918 0.83726 0.84335 0.85972 0.87672 0.88813 0.90761 0.91888 0.93512 0.94755 0.95489 0.96509 0.97942 0.98657 1.00310 1.03261 1.04045 1.05875 1.07604 1.08825 1.09142 1.11585 1.12035 1.13237 1.14227 1.14901 1.16453 1.18323 1.20927 1.21673 1.23016 1.25761 1.28780 1.29364 1.32635 1.34894 1.39154 1.40855 1.46249 1.47310 1.65602 1.69650 1.78101 22.32954 22.42073 22.43091 22.52056 22.56333 22.58509 22.59931 22.62018 22.63922 22.65392 22.66381 22.67322 22.68011 22.70909 22.73632 41.51534 41.53859 41.55609 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 O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290895 -0.215478 -0.205025 0.432915 -0.184360 -0.139495 -0.192734 -0.483559 -0.803530 -0.472535 -0.444400 0.327394 -0.553976 0.082825 -0.367048 0.457679 -0.685645 -0.834277 0.239916 0.233198 0.257640 0.231171 0.201680 0.240731 0.230966 0.226614 0.234664 0.217843 0.211462 0.219314 0.222374 0.219262 0.215074 0.227487 0.261483 0.221056 0.232978 0.227232 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 O O O C C C C C C C C C C C C C C C -0.290895 -0.215478 -0.205025 0.432915 0.055556 0.093702 0.064905 -0.050708 -0.105218 -0.020028 -0.013625 0.327394 -0.112340 0.082825 -0.151974 0.457679 -0.196675 -0.153012 0.00000 -2.15587774e+00 2.22620424e+00 5.48835194e-01 2.01248042e+02 1.61079996e+01 1.66531570e+02 6.25187681e+00 9.26446268e+00 1.26565169e+02 -12.2512 -8.6352 -0.0007 -0.0007 -0.0006 6.1432 42.4328 57.7653 86.3210 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 42.4124 57.7590 86.2847 90.3746 106.1633 136.6222 169.1175 188.8109 194.5285 217.8324 221.9224 241.0624 273.4114 274.7525 295.8646 313.4416 332.7120 355.8270 382.5855 398.2352 410.7815 447.6634 468.2102 480.6331 544.3345 574.5258 589.7348 601.1747 641.7560 671.7030 694.0372 728.3117 745.9633 772.8608 780.8775 803.9824 819.4892 861.4219 864.4961 909.4631 925.3939 941.4014 950.4109 966.0790 978.7808 986.5317 996.0293 1018.0870 1033.8724 1038.1826 1053.4870 1063.7402 1073.4184 1086.3243 1111.3199 1117.0344 1162.1694 1183.2459 1191.1504 1213.2916 1224.1714 1244.2642 1252.6443 1266.4630 1272.3448 1298.1808 1310.3651 1317.9733 1333.0209 1335.6675 1343.5479 1353.5234 1374.5017 1391.1704 1397.7366 1417.6846 1426.9601 1454.7281 1463.3903 1464.6728 1466.7728 1472.2592 1478.2572 1480.0243 1491.4076 1668.3587 1682.1406 1684.1547 2959.3326 2968.7682 2971.6784 2984.2116 2990.2663 2993.2500 2998.9560 3027.4257 3028.4831 3041.1569 3057.8788 3062.5910 3066.8819 3074.2266 3076.5386 3080.4825 3082.7705 3095.4989 3095.5681 3204.4476 3.9693 4.9310 3.3049 4.9378 4.2345 2.6934 1.6280 1.3620 2.2618 2.5215 2.6557 2.2655 3.3452 3.2071 2.4436 3.1976 4.0898 3.1664 2.5159 2.6285 4.6716 3.5539 3.3201 2.8999 3.3339 3.1466 3.1277 3.3654 2.7785 3.0949 3.1952 3.1370 3.2811 3.4687 2.3092 1.5952 2.2133 2.7055 2.0289 2.7233 2.3214 2.1825 2.0972 2.0653 1.5088 1.8897 1.7408 1.8879 3.0719 1.6574 1.9124 2.2488 1.8469 2.4047 2.0524 2.4685 1.5652 1.4475 1.2633 1.2740 1.7313 2.2964 1.4965 1.7379 1.8389 1.3418 1.3555 1.2913 1.3175 1.3610 1.3615 1.5732 1.5516 1.2457 1.2282 1.1765 2.0675 1.0673 1.1339 1.0733 1.0593 1.0683 1.0686 1.1438 1.0950 6.7672 6.9136 11.3275 1.0382 1.0664 1.0633 1.0365 1.0651 1.0673 1.0795 1.0960 1.0964 1.0997 1.0874 1.0959 1.0919 1.0984 1.0924 1.0917 1.0917 1.0643 1.0965 1.1154 0.0042 0.0097 0.0145 0.0238 0.0281 0.0296 0.0274 0.0286 0.0504 0.0705 0.0771 0.0776 0.1473 0.1426 0.1260 0.1851 0.2667 0.2362 0.2170 0.2456 0.4644 0.4196 0.4288 0.3947 0.5820 0.6119 0.6409 0.7166 0.6742 0.8227 0.9068 0.9804 1.0757 1.2207 0.8296 0.6075 0.8757 1.1829 0.8934 1.3271 1.1713 1.1396 1.1161 1.1357 0.8516 1.0836 1.0175 1.1529 1.9346 1.0525 1.2505 1.4993 1.2538 1.6720 1.4935 1.8148 1.2456 1.1940 1.0561 1.1049 1.5286 2.0947 1.3835 1.6424 1.7540 1.3323 1.3713 1.3216 1.3793 1.4305 1.4480 1.6981 1.7271 1.4204 1.4137 1.3932 2.4804 1.3308 1.4306 1.3566 1.3427 1.3642 1.3758 1.4761 1.4350 11.0978 11.5259 18.9299 5.3568 5.5375 5.5321 5.4387 5.6114 5.6341 5.7200 5.9183 5.9247 5.9927 5.9907 6.0561 6.0508 6.1160 6.0922 6.1035 6.1126 6.0088 6.1907 6.7480 1.4077 1.6573 0.5234 0.9415 0.1095 0.6401 0.9010 0.3917 0.3841 0.1507 3.3980 0.2727 1.1576 1.2102 1.3092 3.5889 3.7632 0.6128 3.4494 0.6662 2.2456 8.5901 8.9554 2.9618 8.0033 5.4309 4.4136 4.0684 6.0600 6.4575 1.1991 0.2613 9.4220 12.5178 8.4914 14.3917 15.5666 12.2349 11.7633 44.0440 39.0992 10.9090 19.7860 2.4078 46.1580 19.0357 24.0342 0.9355 143.7159 4.8553 9.5366 6.0286 28.1592 10.2659 3.0869 6.2987 4.7798 1.6805 15.6431 4.6952 5.0583 82.9068 4.4036 25.2215 5.5739 1.3731 0.1631 1.0057 0.6075 8.3852 1.9046 3.5454 0.5784 29.1201 15.0535 25.6487 12.2033 7.3555 7.6474 17.0968 4.1737 14.8012 7.6430 4.6458 23.7335 42.9433 8.8216 272.9860 33.7567 22.3272 24.3364 18.8956 26.9245 44.9403 19.1209 8.2555 31.6214 9.8244 5.7212 42.4095 15.2894 26.0894 5.8753 18.6212 78.1380 4.3538 22.5210 3.4407 8 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