Gaussian 09 GINC-KIMIK2019 CBGUSER 000290454 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2477999999998 0 1 AuxInfo=1/0/N:22,20,21,19,18,16,17,14,15,9,11,7,8,12,10,13,5,6,4,2,3,1/E:(2,3)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.2,19.1/rA:42SOOO1NN2C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s3s8;s9;s4s6s7;s1s5s6;s11;s11;s14;s15;s16s17;s1;s2;s3;s19;s9;s9;s10;s5;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1579.inp" -scrdir="/scratch/" chk=000290454.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290454 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 19 10 20 10 21 12 8 13 26 12 13 8 9 12 10 11 23 24 25 14 15 16 27 17 28 18 29 18 30 31 22 32 33 34 35 36 37 38 39 40 41 42 1.7659 1.8302 1.4462 1.4401 1.4192 1.4479 1.2103 1.4101 1.3995 1.0269 1.4352 1.3088 1.361 1.4971 1.4973 1.5241 1.5109 1.1175 1.1081 1.1082 1.4018 1.4029 1.3977 1.0895 1.3967 1.0928 1.3984 1.0879 1.3991 1.0887 1.0874 1.51 1.1097 1.1092 1.0946 1.0986 1.0938 1.0979 1.0925 1.0952 1.0991 1.0994 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 8 8 13 12 8 8 9 5 5 7 7 7 7 11 11 23 2 2 2 3 3 8 9 9 14 4 4 6 1 1 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 22 22 32 2 2 2 34 34 35 3 3 3 37 37 38 19 19 19 40 40 41 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 13 26 26 13 9 12 12 7 10 10 11 23 24 23 24 24 3 8 25 8 25 25 14 15 15 6 7 7 5 6 6 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 22 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 102.8375 114.9047 114.5375 117.7609 118.4476 123.7127 120.8924 123.9635 120.2272 115.7879 120.9139 114.8277 124.2283 110.3193 108.9508 111.9608 109.7472 110.4922 105.2289 104.1621 109.1033 111.3142 105.2599 112.4374 113.9457 120.4734 119.6646 119.8615 120.1233 124.3267 115.5393 114.5143 120.9267 124.5489 119.9041 120.1003 119.9721 119.949 119.7091 120.3244 120.2306 119.8282 119.9401 120.1875 119.7835 120.0281 119.8435 120.1031 120.0511 105.6419 109.6907 109.7686 112.7813 112.8354 106.1349 110.4216 102.587 110.6731 110.6274 111.6126 110.5775 101.8672 110.2876 110.1251 111.305 110.9597 111.8676 112.7694 112.7224 110.3067 107.6035 106.5523 106.5046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 20 10 10 10 21 21 21 10 10 10 13 13 26 26 8 8 26 26 13 13 12 12 9 9 12 12 8 8 8 12 12 12 8 8 9 9 5 5 5 7 7 7 7 7 23 23 24 24 9 9 15 15 9 9 14 14 11 11 27 27 11 11 28 28 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 13 13 19 19 19 10 10 10 20 20 20 10 10 10 21 21 21 8 8 8 8 13 13 13 13 12 12 13 13 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 5 6 22 32 33 3 8 25 34 35 36 2 8 25 37 38 39 7 10 7 10 1 6 1 6 4 7 1 5 5 10 5 10 11 23 24 11 23 24 4 6 4 6 2 3 25 2 3 25 14 15 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 40 41 42 40 41 42 40 41 42 -179.8911 -0.9952 -179.5268 -57.7048 58.5435 -153.5419 94.4546 -32.1432 -62.6079 179.4676 61.4873 63.8737 178.6267 -56.7752 -175.7187 66.0194 -57.9245 -1.9619 179.9538 -178.8559 3.0599 -177.8309 3.319 -1.1142 -179.9643 176.9813 -1.8811 179.9416 -1.2781 177.1057 -4.9973 -1.1382 176.7588 -96.7912 142.6724 26.7015 81.5237 -39.0128 -154.9836 -175.7569 3.0516 5.8607 -175.3308 25.0431 -86.2339 150.1218 -152.969 95.7541 -27.8903 86.2467 -93.4661 -153.6956 26.5917 -38.0944 142.1929 178.6613 -3.1011 -1.6265 176.6111 -178.7009 2.8129 1.5845 -176.9017 0.4698 -179.9142 -177.7702 1.8459 -0.3841 179.9658 178.0927 -1.5574 0.7318 -179.8194 -178.8838 0.565 -0.7745 179.7764 178.8748 -0.5743 -61.105 60.9923 179.898 179.0869 -58.8158 60.0899 58.829 -179.0737 -60.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13421 LenP2D= 41557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00230 0.00239 0.00614 0.00635 0.00804 0.00851 0.01124 0.01160 0.01192 0.01403 0.01440 0.01541 0.01604 0.01664 0.01965 0.02078 0.02095 0.02105 0.02108 0.02113 0.02116 0.02123 0.02176 0.02229 0.02460 0.05142 0.05172 0.05463 0.05549 0.05896 0.06273 0.06567 0.06955 0.08528 0.09810 0.09968 0.10023 0.10136 0.10572 0.10627 0.11219 0.13466 0.13587 0.15487 0.15808 0.15934 0.15973 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16010 0.16026 0.16034 0.16066 0.16519 0.19099 0.19426 0.20132 0.20900 0.22002 0.22006 0.22146 0.23518 0.23618 0.24636 0.24797 0.24940 0.25019 0.25042 0.25049 0.25273 0.25573 0.26995 0.29229 0.31034 0.31310 0.31626 0.31885 0.32173 0.32624 0.32676 0.32794 0.32950 0.33149 0.33545 0.33759 0.33822 0.33846 0.33916 0.34144 0.34289 0.34392 0.34482 0.34544 0.34859 0.35006 0.35093 0.35512 0.36165 0.38197 0.38676 0.39469 0.40675 0.41674 0.41747 0.42702 0.43266 0.43663 0.44361 0.45440 0.45913 0.45990 0.49409 0.53412 0.63195 0.88983 RFO step: Lambda=-2.41143176D-08. 1 2 0.00110924 0.00000070 0.00000046 0.00000005 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 R41 R42 R43 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 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 3.45622 3.59726 2.79512 2.78316 2.71263 2.79248 2.39275 2.64524 2.61833 1.93919 2.70181 2.48640 2.60851 2.86392 2.82583 2.87308 2.90177 2.08706 2.09122 2.10517 2.68138 2.67609 2.66998 2.07396 2.67135 2.07031 2.67331 2.07186 2.67134 2.07112 2.07123 2.89692 2.07904 2.07955 2.09370 2.07918 2.09482 2.07821 2.09603 2.08425 2.08707 2.08687 2.08899 1.72748 1.97311 1.97899 2.09301 2.04739 2.14250 2.09773 2.17862 2.07349 2.03105 2.09511 1.97644 2.21162 1.96685 1.87789 1.93440 1.89315 1.90817 1.88076 1.87200 1.91892 1.89436 1.88213 1.94939 1.94567 2.10699 2.09875 2.07742 2.11347 2.12475 2.04494 2.00052 2.12445 2.15821 2.10170 2.08951 2.09180 2.10437 2.08166 2.09688 2.09899 2.09088 2.09330 2.09732 2.09068 2.09514 2.08643 2.09837 2.09834 1.89780 1.85802 1.86186 1.97450 1.97440 1.89040 1.94605 1.84589 1.93777 1.91229 1.90715 1.91377 1.83779 1.93085 1.92892 1.91612 1.92913 1.91970 1.95258 1.95029 1.90219 1.89262 1.88187 1.88178 -3.11761 0.02348 -3.12115 -0.98854 1.02728 -2.83259 1.40858 -0.72382 -1.10435 3.10146 1.02676 1.13732 -3.07985 -0.93628 3.08383 1.01472 -1.11578 -0.02674 3.10904 3.08977 -0.05763 -3.08909 0.05301 0.07900 -3.06209 3.06623 -0.06817 3.14011 -0.00203 3.09003 -0.04490 -0.04381 3.10444 -1.78840 2.40863 0.35640 1.34561 -0.74054 -2.79277 -3.04391 0.09044 0.10478 -3.04406 0.61888 -1.41680 2.72054 -2.52899 1.71852 -0.42733 1.12638 -2.02344 -3.07952 0.05384 -1.03302 2.10034 3.11657 -0.04526 -0.01689 3.10447 -3.11738 0.04928 0.01611 -3.10041 0.00556 3.14036 -3.11577 0.01903 -0.00399 -3.13625 3.11231 -0.01995 0.00675 3.13856 -3.12804 0.00377 -0.00754 -3.13936 3.12470 -0.00712 -1.06598 1.05995 3.13782 -3.12626 -1.00033 1.07753 0.99905 3.12499 -1.08033 -0.00003 0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00006 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00006 0.00009 0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00003 0.00006 -0.00002 -0.00005 0.00000 0.00002 0.00003 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-0.00001 -0.00004 -0.00005 0.00006 0.00007 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00004 0.00003 0.00000 0.00002 0.00001 -0.00009 0.00013 0.00014 0.00005 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00010 -0.00004 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00013 0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00006 -0.00003 -0.00005 0.00005 0.00008 0.00001 -0.00008 0.00004 0.00004 0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00006 0.00003 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00068 0.00024 -0.00023 -0.00021 -0.00026 -0.00060 -0.00061 -0.00057 -0.00008 -0.00009 -0.00009 0.00025 0.00021 0.00030 0.00039 0.00039 0.00039 -0.00028 -0.00025 -0.00017 -0.00014 -0.00004 0.00042 -0.00015 0.00030 -0.00007 -0.00009 0.00026 -0.00022 0.00001 -0.00002 -0.00002 -0.00006 -0.00013 -0.00006 -0.00014 -0.00010 -0.00003 -0.00011 0.00018 0.00020 0.00015 0.00017 0.00024 0.00031 0.00017 0.00028 0.00034 0.00020 -0.00008 0.00008 -0.00013 0.00003 -0.00005 0.00011 0.00013 0.00007 -0.00003 -0.00009 -0.00017 -0.00018 -0.00001 -0.00002 0.00007 0.00000 0.00013 0.00006 0.00001 0.00003 0.00002 0.00004 -0.00007 -0.00009 0.00000 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00005 -0.00006 -0.00006 -0.00012 0.00012 0.00009 0.00003 -0.00001 0.00005 -0.00002 0.00004 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00004 0.00005 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00008 -0.00018 0.00006 0.00004 0.00005 0.00003 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 0.00006 0.00003 -0.00008 0.00007 0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00005 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00008 0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00003 0.00069 -0.00003 -0.00018 -0.00016 -0.00020 -0.00067 -0.00062 -0.00065 -0.00012 -0.00013 -0.00012 0.00026 0.00021 0.00028 0.00132 0.00133 0.00128 -0.00028 -0.00019 -0.00019 -0.00010 -0.00012 0.00061 -0.00022 0.00052 -0.00007 -0.00008 0.00037 -0.00041 -0.00016 -0.00027 -0.00019 -0.00029 -0.00004 -0.00004 -0.00009 -0.00001 -0.00001 -0.00006 0.00036 0.00037 0.00034 0.00035 0.00016 0.00025 0.00016 0.00026 0.00034 0.00026 0.00142 0.00157 0.00142 0.00157 0.00146 0.00161 0.00014 0.00011 0.00000 -0.00004 -0.00016 -0.00013 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00005 -0.00005 -0.00005 3.45610 3.59738 2.79521 2.78319 2.71262 2.79254 2.39273 2.64529 2.61833 1.93919 2.70177 2.48644 2.60850 2.86395 2.82586 2.87304 2.90182 2.08706 2.09120 2.10516 2.68140 2.67608 2.66997 2.07396 2.67137 2.07030 2.67332 2.07186 2.67134 2.07112 2.07123 2.89689 2.07904 2.07954 2.09369 2.07919 2.09483 2.07821 2.09602 2.08425 2.08707 2.08688 2.08900 1.72751 1.97310 1.97899 2.09301 2.04741 2.14249 2.09776 2.17860 2.07350 2.03106 2.09508 1.97639 2.21170 1.96668 1.87795 1.93444 1.89321 1.90821 1.88075 1.87193 1.91891 1.89435 1.88212 1.94945 1.94570 2.10691 2.09882 2.07743 2.11351 2.12474 2.04491 2.00055 2.12445 2.15818 2.10171 2.08951 2.09179 2.10435 2.08165 2.09691 2.09897 2.09089 2.09331 2.09733 2.09069 2.09513 2.08644 2.09837 2.09833 1.89777 1.85797 1.86182 1.97455 1.97446 1.89040 1.94604 1.84589 1.93779 1.91230 1.90715 1.91376 1.83778 1.93080 1.92891 1.91613 1.92910 1.91978 1.95259 1.95029 1.90224 1.89261 1.88184 1.88175 -3.11692 0.02346 -3.12132 -0.98870 1.02708 -2.83327 1.40795 -0.72446 -1.10447 3.10133 1.02664 1.13758 -3.07964 -0.93600 3.08515 1.01605 -1.11451 -0.02702 3.10885 3.08958 -0.05773 -3.08922 0.05362 0.07878 -3.06157 3.06616 -0.06825 3.14048 -0.00244 3.08987 -0.04517 -0.04400 3.10415 -1.78844 2.40859 0.35631 1.34560 -0.74055 -2.79283 -3.04355 0.09081 0.10512 -3.04371 0.61904 -1.41655 2.72069 -2.52873 1.71886 -0.42707 1.12780 -2.02188 -3.07809 0.05541 -1.03155 2.10195 3.11671 -0.04515 -0.01689 3.10443 -3.11754 0.04916 0.01610 -3.10039 0.00558 3.14039 -3.11572 0.01909 -0.00397 -3.13623 3.11230 -0.01996 0.00674 3.13854 -3.12806 0.00375 -0.00755 -3.13935 3.12469 -0.00712 -1.06598 1.05995 3.13781 -3.12622 -1.00029 1.07757 0.99901 3.12494 -1.08039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.004579 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.873262e-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 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 13 19 10 20 10 21 12 8 13 26 12 13 8 9 12 10 11 23 24 25 14 15 16 27 17 28 18 29 18 30 31 22 32 33 34 35 36 37 38 39 40 41 42 1.829 1.9036 1.4791 1.4728 1.4355 1.4777 1.2662 1.3998 1.3856 1.0262 1.4297 1.3157 1.3804 1.5155 1.4954 1.5204 1.5356 1.1044 1.1066 1.114 1.4189 1.4161 1.4129 1.0975 1.4136 1.0956 1.4147 1.0964 1.4136 1.096 1.096 1.533 1.1002 1.1004 1.1079 1.1003 1.1085 1.0997 1.1092 1.1029 1.1044 1.1043 1.1054 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 10 8 8 13 12 8 8 9 5 5 7 7 7 7 11 11 23 2 2 2 3 3 8 9 9 14 4 4 6 1 1 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 22 22 32 2 2 2 34 34 35 3 3 3 37 37 38 19 19 19 40 40 41 1 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 21 13 26 26 13 9 12 12 7 10 10 11 23 24 23 24 24 3 8 25 8 25 25 14 15 15 6 7 7 5 6 6 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 22 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 98.9774 113.0512 113.3878 119.9205 117.3067 122.7564 120.1912 124.8259 118.8024 116.3704 120.0407 113.2417 126.7166 112.6923 107.5952 110.8329 108.4696 109.3304 107.7595 107.2575 109.9462 108.5388 107.838 111.692 111.4786 120.7215 120.2497 119.0272 121.0929 121.7391 117.1666 114.6213 121.7221 123.6566 120.4186 119.7202 119.8511 120.5716 119.2704 120.1424 120.2632 119.7984 119.9373 120.1678 119.7874 120.0427 119.5436 120.2277 120.2263 108.7361 106.4565 106.677 113.1305 113.125 108.3118 111.5004 105.7614 111.0262 109.5663 109.2718 109.6509 105.2975 110.6293 110.5192 109.7856 110.5309 109.9908 111.8745 111.7431 108.9877 108.439 107.823 107.818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 20 10 10 10 21 21 21 10 10 10 13 13 26 26 8 8 26 26 13 13 12 12 9 9 12 12 8 8 8 12 12 12 8 8 9 9 5 5 5 7 7 7 7 7 23 23 24 24 9 9 15 15 9 9 14 14 11 11 27 27 11 11 28 28 14 14 29 29 15 15 30 30 1 1 1 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 13 13 19 19 19 10 10 10 20 20 20 10 10 10 21 21 21 8 8 8 8 13 13 13 13 12 12 13 13 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 5 6 22 32 33 3 8 25 34 35 36 2 8 25 37 38 39 7 10 7 10 1 6 1 6 4 7 1 5 5 10 5 10 11 23 24 11 23 24 4 6 4 6 2 3 25 2 3 25 14 15 14 15 14 15 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 40 41 42 40 41 42 40 41 -178.626 1.3455 -178.8286 -56.6394 58.8589 -162.2955 80.7055 -41.4716 -63.2747 177.7005 58.8291 65.1635 -176.4624 -53.6449 176.6905 58.1389 -63.9297 -1.5323 178.1348 177.0311 -3.3018 -176.9919 3.0372 4.5261 -175.4448 175.6818 -3.9061 179.9151 -0.116 177.0459 -2.5725 -2.5104 177.8712 -102.468 138.0044 20.4203 77.098 -42.4297 -160.0138 -174.4032 5.1818 6.0033 -174.4116 35.4592 -81.1766 155.8752 -144.9003 98.4639 -24.4843 64.5369 -115.9349 -176.4432 3.085 -59.1874 120.3408 178.5663 -2.5932 -0.9677 177.8729 -178.6129 2.8236 0.9233 -177.6402 0.3187 179.9295 -178.5203 1.0905 -0.2284 -179.6938 178.3225 -1.1429 0.3866 179.8265 -179.2236 0.2162 -0.432 -179.8718 179.032 -0.4078 -61.076 60.7309 179.7839 -179.1217 -57.3148 61.7382 57.2416 179.0485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 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9.783753 9.658796 7.426140 11.089145 5.914938 5.924750 7.233306 8.600749 4.349752 4.350293 2.513601 2.514088 0.000000 2.453693 6.931763 6.863243 4.500334 4.253759 2.708417 5.118374 5.190454 6.446738 6.572746 6.781275 4.002769 2.921264 7.046248 7.268213 7.766209 7.968152 8.206705 1.100179 7.470876 8.299458 2.210313 6.668448 7.283890 7.379647 4.796209 6.945961 7.334371 8.207972 8.541788 8.938592 0.000000 2.457020 6.733981 7.231490 4.527383 4.262547 2.761615 5.181879 5.227755 6.541616 6.604821 7.234717 4.051814 2.946037 7.734022 7.756384 8.669911 8.690005 9.118586 1.100448 6.929886 8.641161 2.210453 6.580658 7.292986 7.321499 4.766607 7.597391 7.630294 9.227225 9.257217 9.966752 1.783857 0.000000 5.082374 2.143060 4.127424 5.439206 3.103331 4.612557 3.674373 2.895214 4.426608 2.773965 5.822216 4.482885 4.022224 6.228902 6.974739 7.629903 8.251116 8.541448 6.403047 1.107936 4.834397 7.577466 4.736103 4.095643 2.909811 3.055074 5.633954 7.011004 8.134047 9.147252 9.608641 6.804515 6.097837 0.000000 5.878925 2.063972 4.388682 7.122200 4.083086 6.050230 5.135680 4.063704 5.839826 3.373407 7.100618 6.071138 5.187520 7.232230 8.370737 8.577266 9.557984 9.653910 7.473059 1.100256 4.632523 8.456484 6.310554 5.319181 3.586889 3.577055 6.440119 8.541151 8.896957 10.523869 10.677159 7.958995 7.325453 1.804045 0.000000 6.590272 2.137636 3.910933 6.475432 4.255604 5.989327 4.403657 3.628559 4.668701 2.732412 5.943916 5.583990 5.423825 6.184251 7.163455 7.540638 8.363774 8.532193 8.023479 1.108531 4.081582 9.224294 5.097345 3.932865 2.372747 4.103107 5.507467 7.313468 7.954612 9.302417 9.568493 8.318638 7.795724 1.807508 1.805471 0.000000 7.198714 3.842294 2.061696 7.562307 5.005626 6.889495 5.310477 4.448190 5.463747 3.334121 5.461383 6.577911 6.209625 4.453978 6.785506 5.103826 7.229890 6.504271 8.759726 5.128105 1.099741 9.853332 6.539416 4.976159 3.652445 4.751913 3.401560 7.622835 4.748689 8.317516 7.171699 8.586054 9.128235 5.853776 5.638359 5.179361 0.000000 7.549501 3.307452 2.137485 7.125982 4.992600 6.816710 4.791950 4.075723 4.631990 2.704608 4.912549 6.240799 6.281783 4.252875 6.237688 5.167185 6.894990 6.439433 9.055583 4.214350 1.109169 10.290096 5.596195 3.853214 2.468430 4.875138 3.324415 6.929848 5.123052 7.956688 7.243290 8.947284 9.211680 4.973324 4.866047 3.924881 1.807068 0.000000 6.823801 2.576803 2.131362 7.650387 4.572543 6.774412 5.253036 4.136593 5.584491 2.744388 6.058663 6.564779 5.927595 5.400959 7.460952 6.362289 8.185001 7.710323 8.542477 3.716344 1.102936 9.600105 6.554688 4.951767 3.073604 4.093952 4.339208 8.115632 6.231915 9.272629 8.516553 8.591607 8.798733 4.624105 4.028920 3.797736 1.810162 1.811952 0.000000 3.007612 7.828983 8.497471 7.009759 5.642662 4.952132 7.253026 6.915846 8.722786 8.052652 9.392916 6.359114 4.567188 9.647703 10.057104 10.533269 10.909581 11.138930 2.198043 8.114289 9.774350 1.104428 8.918807 9.353402 8.943741 5.716188 9.322207 10.054863 10.902113 11.538035 11.924977 3.129879 2.569170 7.446470 8.202750 9.137667 10.165357 10.536859 9.722866 0.000000 3.002385 7.997835 8.182226 6.990315 5.633355 4.920330 7.205127 6.884941 8.649116 8.023546 9.044344 6.325633 4.548674 9.100689 9.681740 9.797159 10.339131 10.400084 2.196325 8.580425 9.469509 1.104326 8.981791 9.343752 8.988941 5.738346 8.794427 9.829133 10.047818 10.967832 11.074067 2.567492 3.128805 8.035506 8.773183 9.587075 9.676519 10.302730 9.532277 1.791879 0.000000 3.792322 8.770575 9.081227 6.706187 6.280882 4.976166 7.453443 7.403308 8.823318 8.711632 9.283796 6.312425 4.998685 9.590287 9.727170 10.313600 10.440892 10.725546 2.162129 9.136203 10.457720 1.105447 8.939784 9.617495 9.555219 6.588805 9.445451 9.684260 10.725424 10.938620 11.422291 2.553353 2.554442 8.408717 9.399253 10.086536 10.770229 11.174730 10.580637 1.785817 1.785679 0.000000 0.2965513 0.1709793 0.1277621 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13329 LenP2D= 41069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.16D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 255 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.12887280492 -1352.24979685660 0.879075948313 -1353.18607541137 -0.936278554764 -1353.55950456350 -0.373429152126 -1353.57043933469 -0.010934771194 -1353.58011937640 -0.009680041714 -1353.58172387595 -0.001604499550 -1353.58206570440 -0.000341828443 -1353.58221349188 -0.000147787487 -1353.58223821661 -0.000024724729 -1353.58224695330 -0.000008736685 -1353.58234280454 -0.000095851242 -1353.58234324709 -0.000000442550 -1353.58234297383 0.000000273261 -1353.58234335857 -0.000000384745 -1353.58234338254 -0.000000023966 -1353.58234338384 -0.000000001304 -1353.58234338392 -0.000000000077 -1353.58234338393 -0.000000000016 -1353.58234338 19 1.348980720666e+03 -7.096597084826e+03 2.433450484187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.93303376e-01 2.42108190e+00 -1.05494910e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017927909 0.019312182 -0.013345046 -0.003272854 0.002942774 -0.007031591 0.006824424 -0.014582355 -0.006021903 0.044252064 -0.053295858 0.037912587 0.011657047 -0.006675229 0.003228682 0.003286875 -0.003412295 0.001611725 0.001018781 -0.013793757 0.007971994 -0.013133304 0.010797739 0.002104903 0.004102935 0.004313070 0.019162889 -0.009641968 -0.011705244 -0.013666819 -0.000710069 0.001519954 0.007407848 -0.045280104 0.051697303 -0.036864764 0.012420816 0.012742513 0.003823792 -0.000128704 0.006069071 -0.001568944 -0.001442272 -0.006901483 0.006671085 0.001821690 0.006211256 -0.006947946 0.004081320 -0.009132367 -0.000763555 0.006810641 -0.003499534 -0.006557993 0.011842713 -0.019445807 0.009948217 -0.011664515 0.003974926 -0.003036813 -0.001871484 -0.002195321 -0.011984255 -0.013658311 -0.011070525 -0.004195110 -0.002549524 0.001048712 -0.007545661 -0.000249800 -0.000569957 -0.002662057 0.000057199 0.000601294 0.004219864 0.001194131 -0.000552909 0.002125279 -0.001046269 0.002356187 0.000333686 -0.000476176 0.000208455 0.001869954 0.001800497 0.003552717 -0.004285067 0.002161192 -0.004537025 0.000163299 0.004083082 -0.001636127 -0.004153881 -0.003260701 0.004571366 0.000612509 -0.000825213 0.003345365 -0.004116920 -0.002443455 -0.002567413 0.009103309 -0.002393325 0.003060950 0.007449428 0.004732465 0.005347206 0.006642921 0.003202071 0.007451673 -0.001918812 0.008260253 0.006728912 0.004430993 -0.001958411 0.005889387 -0.000134062 -0.001690807 0.003125277 0.002420454 0.001258041 0.001707277 -0.003513553 0.000756940 -0.003002358 0.001099334 0.053295858 0.011959802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1353.60223597699 -1353.60225941479 -0.000023437799 -1353.60228856869 -0.000029153905 -1353.60228708281 0.000001485888 -1353.60228939416 -0.000002311354 -1353.60228931226 0.000000081900 -1353.60228944235 -0.000000130092 -1353.60228944626 -0.000000003906 -1353.60228944685 -0.000000000590 -1353.60228944689 -0.000000000040 -1353.60228944694 -0.000000000054 -1353.60228945 11 1.347918964071e+03 -7.033735424878e+03 2.402619106678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.100697 -18.799158 -18.797910 -18.722839 -14.068908 -13.994769 -10.032621 -10.012807 -9.990217 -9.976852 -9.963154 -9.953676 -9.931203 -9.930949 -9.908843 -9.907806 -9.899074 -9.895821 -9.895258 -9.894592 -9.891679 -9.891548 -7.702223 -5.725497 -5.720096 -5.711843 -0.998036 -0.943628 -0.938663 -0.917310 -0.829168 -0.772160 -0.757019 -0.732328 -0.703361 -0.681816 -0.662349 -0.660935 -0.641474 -0.625710 -0.601191 -0.587521 -0.564353 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257 258 259 260 261 262 263 264 265 266 267 268 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74106 1.22733 0.97804 1.00754 1.08137 0.84495 1.79426 1.79418 1.80687 0.21151 0.21141 0.20990 0.64634 0.64676 0.80324 0.49276 0.47041 0.84190 1.13242 0.85934 0.94473 0.91295 1.12250 1.24117 1.03971 0.33268 0.42834 0.27083 1.13241 0.85931 0.94870 0.90959 1.29143 1.07008 1.04749 0.43672 0.28933 0.26579 1.13253 0.85916 0.97371 0.86634 1.19024 1.16075 1.01961 0.37016 0.31714 0.34252 1.15909 0.83113 0.82563 0.73898 1.01286 0.99959 1.12210 0.15603 0.10018 0.39516 1.15969 0.83035 0.87996 0.73055 0.93767 1.11450 0.89839 -0.01873 0.22127 0.19055 1.17437 0.81384 0.74740 0.48926 0.89030 0.89121 0.80621 -0.03455 -0.02918 0.17323 1.17436 0.81385 0.75941 0.33062 0.82589 0.92024 0.82840 -0.02484 -0.13164 0.15257 1.17420 0.81411 0.71594 0.77742 0.85190 0.93255 0.91507 0.10285 0.22253 0.19515 1.17452 0.81386 0.74929 0.63027 0.81982 0.86788 0.80418 0.13593 0.07991 0.05753 1.17443 0.81394 0.75640 0.39031 0.83206 0.85139 0.88542 0.04169 -0.05607 -0.18825 1.17451 0.81394 0.78718 0.28114 0.83549 0.88646 0.77506 0.11303 0.19060 0.15541 1.17440 0.81425 0.76847 0.50026 0.88435 0.84619 0.81805 0.06911 0.21012 0.18920 1.17438 0.81398 0.75063 0.57137 0.86322 0.85845 0.89377 0.16894 0.24836 0.05528 1.17441 0.81403 0.75461 0.55683 0.84550 0.84577 0.91633 0.13299 0.15704 0.22222 1.17442 0.81414 0.75496 0.52108 0.84745 0.84482 0.91143 0.08237 0.11746 0.16122 1.17442 0.81414 0.75572 0.51879 0.85486 0.85623 0.89212 0.16331 0.19785 -0.00307 1.17442 0.81417 0.75467 0.53533 0.85771 0.84429 0.90028 0.17218 0.11570 0.08006 1.17438 0.81420 0.72896 0.75076 0.92634 0.73995 0.95656 0.10524 0.10749 0.24125 1.17436 0.81433 0.74712 0.67724 0.95547 0.96003 0.71693 0.20824 0.19757 0.06660 1.17437 0.81431 0.74997 0.67280 0.94162 0.73079 0.95748 0.18269 0.08371 0.19622 1.17422 0.81439 0.72187 0.69403 0.87234 0.91846 0.92364 0.13430 0.21308 0.19929 0.50733 0.24600 0.51396 0.29264 0.51421 0.29254 0.47833 0.16708 0.51338 0.22471 0.51501 0.24288 0.51670 0.26334 0.51628 0.26011 0.51635 0.25916 0.50729 0.20050 0.50807 0.20652 0.51143 0.25642 0.51228 0.24366 0.51199 0.27530 0.51294 0.24538 0.51234 0.28236 0.51038 0.24037 0.50894 0.26395 0.50864 0.26154 0.50735 0.26234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.190183 -0.284673 -0.250838 -0.232144 -0.340745 0.055804 0.077923 0.351138 -0.701727 -0.133195 0.498670 -0.012804 -0.274394 -0.398386 -0.419718 -0.229341 -0.224371 -0.248808 -0.545141 -0.517884 -0.503953 -0.665622 0.246669 0.193398 0.193247 0.354595 0.261912 0.242110 0.219957 0.223613 0.224496 0.292207 0.285413 0.232156 0.244064 0.212711 0.241677 0.205299 0.249254 0.227116 0.229820 0.230308 0.00000 -7.35233845e-01 2.39791755e+00 5.55493735e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8688 6.0949 0.0141 6.3750 -126.5218 -125.1283 -134.2854 5.5025 -3.7784 9.3678 2.1233 3.5169 -5.6402 5.5025 -3.7784 9.3678 43.4582 84.2525 73.7923 6.8746 -58.1327 15.0490 43.4234 31.5985 12.4604 -22.1874 -6865.2698 -3452.7122 -1081.3345 -276.8353 -47.2521 -174.8653 21.1287 -33.7068 -37.2816 -1524.4734 -1290.8726 -748.6384 46.2865 -11.6130 -104.4827 0 -1353.6022894 5.072E-9 1.453E-5 1.5786395,2.6147226,-4.1933621,4.0909975,-2.809113,6.9647281 C01 [X(C16H20N2O3S1)] -0.7352338 2.3979175 0.0055549 @ 0.000026183 0.000020585 0.000022092 -0.000037792 0.000032342 -0.000010443 -0.000016320 -0.000016949 0.000018825 -0.000011169 0.000018428 -0.000011120 -0.000007179 0.000006348 0.000019372 0.000004031 0.000003125 0.000023348 -0.000006852 0.000023700 -0.000015337 0.000019585 0.000003090 0.000007553 -0.000008789 0.000014525 0.000018497 0.000048826 -0.000035147 -0.000019327 0.000022761 -0.000032949 0.000003899 0.000010075 -0.000045882 0.000022072 -0.000026927 -0.000004804 -0.000073785 0.000002508 0.000007607 -0.000022747 -0.000021996 0.000013072 0.000004729 -0.000014094 0.000009726 -0.000005537 0.000012210 -0.000007082 -0.000013894 0.000004242 -0.000005995 0.000004338 -0.000011541 -0.000017265 0.000002792 -0.000004675 -0.000005971 0.000005614 0.000008201 0.000008347 -0.000004436 0.000005193 0.000000016 0.000007272 0.000002762 0.000001071 -0.000003165 0.000001187 -0.000002209 0.000001000 -0.000004508 0.000001293 0.000000319 -0.000002099 -0.000001700 0.000008171 0.000000559 0.000003375 0.000002015 0.000003541 -0.000001359 -0.000001157 0.000000929 0.000001307 -0.000005710 0.000000501 -0.000003259 -0.000005126 -0.000000193 -0.000002622 -0.000006937 0.000000719 0.000002261 0.000003414 0.000003976 0.000003130 0.000000473 0.000001069 -0.000003309 0.000004454 0.000000805 0.000002058 0.000005691 0.000006604 0.000002821 0.000006592 -0.000002588 0.000004164 -0.000000350 0.000005137 -0.000002481 0.000000631 -0.000005506 0.000003248 0.000001444 -0.000003849 0.000002705 0.000004359 -0.000002612 0.000001483 -0.000000514 -0.000002915 -0.000000845 0.000000617 300.2477999999998 AuxInfo=1/0/N:22,20,21,19,18,16,17,14,15,9,11,7,8,12,10,13,5,6,4,2,3,1/E:(2,3)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.2,19.1/rA:42SOOO1NN2C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s3s8;s9;s4s6s7;s1s5s6;s11;s11;s14;s15;s16s17;s1;s2;s3;s19;s9;s9;s10;s5;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290454 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2477999999998 0 1 AuxInfo=1/0/N:22,20,21,19,18,16,17,14,15,9,11,7,8,12,10,13,5,6,4,2,3,1/E:(2,3)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.2,19.1/rA:42SOOO1NN2C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s3s8;s9;s4s6s7;s1s5s6;s11;s11;s14;s15;s16s17;s1;s2;s3;s19;s9;s9;s10;s5;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2462.inp" -scrdir="/scratch/" chk=000290454-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290454 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000054 0.091517 0.026712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.309088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.5950697977 268 620 268 85 85 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:22,20,21,19,18,16,17,14,15,9,11,7,8,12,10,13,5,6,4,2,3,1/E:(2,3)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.2,19.1/rA:42SOOO1NN2C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s3s8;s9;s4s6s7;s1s5s6;s11;s11;s14;s15;s16s17;s1;s2;s3;s19;s9;s9;s10;s5;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.045347 0.000000 5.492583 2.346934 0.000000 5.105454 5.987041 5.681552 0.000000 2.715950 2.704968 3.048743 4.068115 0.000000 2.758056 4.924132 4.929582 2.348865 2.381533 0.000000 4.605470 3.714655 3.360776 2.414833 2.408206 2.496511 0.000000 4.045190 2.456342 2.389382 3.633785 1.399800 2.816125 1.380365 0.000000 6.117078 4.461376 3.811954 2.851303 3.835324 3.854781 1.515522 2.567411 0.000000 5.122878 1.479116 1.435461 4.997199 2.439387 4.324012 2.593519 1.520371 3.155406 0.000000 6.782756 5.472494 4.169711 3.327018 4.679503 4.503676 2.539739 3.517410 1.535551 4.025065 0.000000 4.095242 4.845016 4.623018 1.266189 2.803856 1.429735 1.495364 2.475983 2.558541 3.931022 3.261739 0.000000 1.828953 4.054618 4.285879 3.530573 1.385563 1.315748 2.782138 2.411239 4.292601 3.740055 5.028222 2.380623 0.000000 6.887951 5.372631 3.549694 4.379129 4.763007 5.017429 3.173470 3.695957 2.568549 3.904659 1.418925 4.042727 5.277289 0.000000 7.678584 6.833777 5.577377 3.461269 5.842756 5.174561 3.602348 4.771404 2.560127 5.408962 1.416125 3.878561 5.954125 2.443103 0.000000 7.867276 6.661782 4.636436 5.310631 5.973782 6.048980 4.491411 5.028226 3.868058 5.219396 2.457582 5.143094 6.371980 1.412892 2.821575 0.000000 8.568380 7.888764 6.325990 4.583757 6.866470 6.180371 4.805052 5.865249 3.863838 6.424024 2.457654 5.015710 6.943447 2.823775 1.413616 2.443700 0.000000 8.660309 7.819665 5.938296 5.403326 6.928903 6.572453 5.172237 5.977510 4.379627 6.349965 2.844270 5.562273 7.133299 2.451969 2.450517 1.414656 1.413611 0.000000 1.903588 6.695438 6.986182 4.936912 4.143055 2.918991 5.344707 5.241529 6.762561 6.562981 7.308805 4.321747 2.838182 7.612988 7.902098 8.463540 8.724616 8.991080 0.000000 5.599187 1.472783 3.662484 6.180057 3.443548 5.323952 4.128706 3.143438 4.749952 2.462276 6.026583 5.163582 4.599750 6.221813 7.284350 7.589655 8.483713 8.621327 7.105982 0.000000 6.794103 2.877702 1.477719 7.040050 4.405170 6.391161 4.681288 3.747220 4.852853 2.434797 5.132835 6.031560 5.703203 4.372121 6.514591 5.282453 7.158689 6.634635 8.383864 4.077784 0.000000 2.801495 7.823718 8.197147 6.440468 5.414342 4.447177 6.841863 6.625307 8.278811 7.852076 8.798085 5.854219 4.219631 9.022375 9.386737 9.811040 10.147135 10.352808 1.532985 8.238697 9.534063 0.000000 6.544124 5.205691 4.859529 2.540320 4.480860 4.067465 2.128026 3.335083 1.104425 4.042967 2.156896 2.671930 4.728532 3.456821 2.605485 4.613385 4.016492 4.840573 6.962651 5.232247 5.880162 8.493651 0.000000 6.640081 4.015699 3.482819 3.893271 4.113114 4.653664 2.171254 2.726351 1.106628 2.754277 2.169681 3.477204 4.857014 2.858878 3.273693 4.186356 4.481398 4.850785 7.504944 4.222854 4.258769 8.994591 1.786048 0.000000 6.073514 2.115797 2.117472 5.130450 3.363975 4.930167 2.791614 2.189260 2.823060 1.114010 3.790192 4.251241 4.562285 3.835013 5.122790 5.174399 6.190873 6.216536 7.394886 2.571992 2.677677 8.745851 3.625605 2.078172 0.000000 2.820176 2.274769 2.987473 5.091190 1.026177 3.310201 3.316216 2.080968 4.643913 2.518547 5.483590 3.828314 2.124015 5.404151 6.723273 6.590108 7.709707 7.657950 4.544625 3.163635 4.151770 5.620754 5.346584 4.742209 3.554109 0.000000 6.433766 4.495507 2.498605 4.760450 4.167452 4.923590 3.044868 3.139077 2.772340 3.073806 2.182180 4.136763 4.905482 1.097494 3.438581 2.178168 3.921010 3.444504 7.408008 5.489453 3.314167 8.770764 3.828912 2.814637 3.146420 4.652161 0.000000 7.858334 7.199393 6.251655 3.132382 6.134986 5.196753 3.791794 5.096208 2.751010 5.855589 2.173194 3.838646 6.122539 3.434110 1.095561 3.916810 2.180350 3.443407 7.920734 7.453522 7.238335 9.419066 2.333559 3.522045 5.509028 7.070103 4.341247 0.000000 8.196705 6.907391 4.691959 6.224143 6.363433 6.678352 5.216642 5.522217 4.743785 5.541583 3.448558 5.925329 6.840451 2.176678 3.917920 1.096379 3.438196 2.179760 8.907257 7.975287 5.150269 10.174871 5.585096 4.945503 5.590277 6.851220 2.504080 5.013064 0.000000 9.360658 8.912681 7.412058 5.090756 7.800031 6.885777 5.689694 6.832468 4.735987 7.458734 3.447372 5.724805 7.763966 3.919696 2.176886 3.438690 1.095987 2.179629 9.341038 9.440972 8.248094 10.741611 4.691948 5.384675 7.195940 8.681762 5.016837 2.508294 4.346393 0.000000 9.512648 8.802742 6.816950 6.363866 7.898700 7.506269 6.236467 7.003566 5.475653 7.344095 3.940315 6.563466 8.066366 3.445553 3.444574 2.182604 2.181646 1.096046 9.783753 9.658797 7.426140 11.089145 5.914938 5.924750 7.233306 8.600749 4.349753 4.350294 2.513602 2.514088 0.000000 2.453693 6.931763 6.863243 4.500334 4.253759 2.708416 5.118374 5.190454 6.446738 6.572746 6.781274 4.002768 2.921264 7.046248 7.268214 7.766209 7.968152 8.206705 1.100178 7.470876 8.299458 2.210313 6.668447 7.283890 7.379647 4.796209 6.945961 7.334371 8.207972 8.541789 8.938593 0.000000 2.457019 6.733981 7.231489 4.527383 4.262547 2.761615 5.181879 5.227756 6.541617 6.604821 7.234717 4.051814 2.946037 7.734022 7.756385 8.669911 8.690005 9.118587 1.100447 6.929886 8.641161 2.210453 6.580658 7.292986 7.321499 4.766607 7.597391 7.630295 9.227225 9.257218 9.966752 1.783857 0.000000 5.082374 2.143061 4.127423 5.439206 3.103331 4.612557 3.674373 2.895214 4.426608 2.773965 5.822216 4.482885 4.022225 6.228902 6.974739 7.629903 8.251116 8.541448 6.403047 1.107936 4.834397 7.577466 4.736103 4.095643 2.909812 3.055074 5.633953 7.011004 8.134047 9.147252 9.608641 6.804515 6.097838 0.000000 5.878924 2.063972 4.388682 7.122200 4.083085 6.050230 5.135679 4.063704 5.839826 3.373407 7.100617 6.071137 5.187520 7.232230 8.370736 8.577265 9.557984 9.653909 7.473059 1.100256 4.632523 8.456483 6.310554 5.319181 3.586890 3.577055 6.440118 8.541151 8.896957 10.523869 10.677159 7.958994 7.325452 1.804044 0.000000 6.590272 2.137636 3.910933 6.475432 4.255603 5.989328 4.403658 3.628559 4.668702 2.732412 5.943917 5.583991 5.423826 6.184251 7.163455 7.540638 8.363774 8.532193 8.023479 1.108531 4.081582 9.224294 5.097345 3.932865 2.372748 4.103108 5.507467 7.313469 7.954611 9.302418 9.568494 8.318638 7.795724 1.807508 1.805470 0.000000 7.198714 3.842294 2.061697 7.562307 5.005626 6.889496 5.310477 4.448190 5.463747 3.334121 5.461383 6.577912 6.209625 4.453978 6.785505 5.103825 7.229890 6.504270 8.759725 5.128106 1.099742 9.853332 6.539417 4.976159 3.652445 4.751913 3.401560 7.622835 4.748688 8.317516 7.171699 8.586054 9.128235 5.853776 5.638359 5.179361 0.000000 7.549501 3.307452 2.137486 7.125982 4.992599 6.816711 4.791950 4.075723 4.631990 2.704608 4.912548 6.240799 6.281783 4.252875 6.237688 5.167185 6.894989 6.439433 9.055583 4.214351 1.109169 10.290096 5.596195 3.853214 2.468430 4.875138 3.324415 6.929847 5.123051 7.956688 7.243289 8.947284 9.211680 4.973325 4.866047 3.924881 1.807068 0.000000 6.823801 2.576802 2.131362 7.650387 4.572542 6.774412 5.253036 4.136593 5.584491 2.744388 6.058663 6.564779 5.927595 5.400959 7.460952 6.362289 8.185000 7.710323 8.542477 3.716344 1.102936 9.600104 6.554688 4.951767 3.073604 4.093952 4.339208 8.115632 6.231915 9.272629 8.516553 8.591607 8.798733 4.624105 4.028919 3.797736 1.810163 1.811953 0.000000 3.007612 7.828983 8.497470 7.009758 5.642662 4.952132 7.253025 6.915846 8.722785 8.052652 9.392916 6.359113 4.567188 9.647703 10.057104 10.533268 10.909581 11.138930 2.198043 8.114288 9.774350 1.104427 8.918806 9.353401 8.943741 5.716188 9.322207 10.054863 10.902112 11.538035 11.924977 3.129879 2.569170 7.446470 8.202750 9.137667 10.165356 10.536859 9.722865 0.000000 3.002386 7.997835 8.182225 6.990315 5.633356 4.920330 7.205127 6.884942 8.649116 8.023546 9.044345 6.325633 4.548674 9.100689 9.681741 9.797159 10.339131 10.400085 2.196325 8.580425 9.469509 1.104326 8.981791 9.343752 8.988941 5.738346 8.794428 9.829133 10.047818 10.967833 11.074068 2.567493 3.128804 8.035506 8.773183 9.587075 9.676520 10.302731 9.532276 1.791879 0.000000 3.792321 8.770575 9.081226 6.706186 6.280883 4.976166 7.453443 7.403308 8.823317 8.711632 9.283795 6.312424 4.998684 9.590287 9.727170 10.313600 10.440892 10.725546 2.162130 9.136203 10.457719 1.105447 8.939784 9.617494 9.555219 6.588805 9.445451 9.684260 10.725424 10.938620 11.422291 2.553353 2.554442 8.408717 9.399253 10.086536 10.770229 11.174730 10.580636 1.785817 1.785678 0.000000 C16H20N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2477999999998 AuxInfo=1/0/N:22,20,21,19,18,16,17,14,15,9,11,7,8,12,10,13,5,6,4,2,3,1/E:(2,3)(6,7)(8,9)(20,21)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.2,19.1/rA:42SOOO1NN2C3C3CCC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s7;s2s3s8;s9;s4s6s7;s1s5s6;s11;s11;s14;s15;s16s17;s1;s2;s3;s19;s9;s9;s10;s5;s14;s15;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2965514 0.1709793 0.1277621 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13329 LenP2D= 41069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.16D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 255 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1353.15429450694 -1352.14591189651 1.008382610432 -1353.19693870828 -1.051026811766 -1353.58055001168 -0.383611303405 -1353.59011747709 -0.009567465409 -1353.59963686245 -0.009519385362 -1353.60145392810 -0.001817065644 -1353.60174911935 -0.000295191257 -1353.60206055255 -0.000311433200 -1353.60211661261 -0.000056060052 -1353.60213899858 -0.000022385970 -1353.60225381805 -0.000114819476 -1353.60225406310 -0.000000245051 -1353.60225399833 0.000000064769 -1353.60225438626 -0.000000387928 -1353.60225446602 -0.000000079754 -1353.60225446877 -0.000000002748 -1353.60225446891 -0.000000000145 -1353.60225446894 -0.000000000033 -1353.60225446890 0.000000000040 -1353.60225447 20 1.347919094087e+03 -7.033735649767e+03 2.402619231413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419960. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.00D+02 7.27D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.17D+02 2.09D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.24D-01 7.87D-02. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.31D-04 1.53D-03. 90 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.37D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.27D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.24D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.306 -17.267 226.215 3.707 -16.155 172.097 401.184 -82.753 450.901 32.506 -89.151 344.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4299.700S 2018-04-12T10:58:18.000+02:00 -88.10068 -18.79916 -18.79792 -18.72285 -14.06890 -13.99477 -10.03263 -10.01279 -9.99022 -9.97686 -9.96315 -9.95368 -9.93120 -9.93095 -9.90884 -9.90781 -9.89907 -9.89583 -9.89526 -9.89459 -9.89168 -9.89155 -7.70221 -5.72548 -5.72008 -5.71183 -0.99804 -0.94363 -0.93867 -0.91731 -0.82917 -0.77215 -0.75701 -0.73232 -0.70336 -0.68182 -0.66235 -0.66094 -0.64147 -0.62571 -0.60119 -0.58752 -0.56435 -0.54369 -0.53484 -0.52363 -0.50078 -0.49731 -0.47648 -0.46315 -0.45232 -0.44768 -0.41945 -0.41637 -0.41160 -0.40567 -0.40149 -0.39630 -0.39580 -0.39261 -0.38432 -0.36998 -0.36173 -0.36096 -0.35698 -0.34589 -0.33863 -0.33037 -0.32435 -0.32163 -0.31080 -0.30665 -0.30001 -0.29652 -0.29501 -0.28456 -0.28004 -0.25115 -0.24487 -0.22338 -0.21498 -0.21230 -0.21080 -0.20359 -0.18850 -0.07133 -0.05365 -0.02803 -0.02303 -0.01804 0.01413 0.02518 0.04203 0.06586 0.06940 0.07221 0.08327 0.08463 0.10511 0.10894 0.11507 0.11680 0.11777 0.12483 0.13147 0.13600 0.14056 0.14712 0.15331 0.15798 0.16114 0.16421 0.16588 0.16787 0.17151 0.18290 0.18658 0.18702 0.19187 0.19439 0.19677 0.20278 0.20919 0.21089 0.22554 0.22746 0.23402 0.23581 0.24821 0.25540 0.25955 0.26586 0.27027 0.27428 0.28060 0.28267 0.29234 0.29303 0.30203 0.30425 0.30583 0.31732 0.32065 0.33107 0.33514 0.34448 0.35058 0.35442 0.36175 0.36707 0.37656 0.38046 0.38667 0.38896 0.39810 0.40466 0.40688 0.41258 0.41610 0.42692 0.43349 0.44402 0.44990 0.46151 0.46899 0.48343 0.49360 0.50288 0.50780 0.51140 0.52408 0.53391 0.55666 0.55819 0.57411 0.58013 0.59135 0.60446 0.61422 0.63701 0.64017 0.65195 0.65715 0.67560 0.68347 0.69981 0.70424 0.71841 0.72649 0.74442 0.76034 0.78997 0.80597 0.81673 0.82506 0.83596 0.84529 0.85676 0.86480 0.88234 0.89186 0.89870 0.91984 0.92567 0.92708 0.92880 0.93921 0.97281 0.98552 1.00705 1.01455 1.01586 1.03639 1.04505 1.05568 1.06365 1.06556 1.07174 1.07581 1.08919 1.10082 1.10708 1.12383 1.13659 1.15097 1.16604 1.18002 1.19459 1.20937 1.22755 1.27040 1.28022 1.29905 1.34741 1.38307 1.41089 1.44819 1.45420 1.51955 1.66712 1.75529 1.78158 5.11736 5.13437 5.24418 7.43656 22.32865 22.38260 22.44565 22.49881 22.50303 22.51999 22.54456 22.56392 22.57357 22.59085 22.62536 22.65293 22.68264 22.69921 22.74964 22.79540 31.47422 31.54318 41.49860 41.53207 41.59137 191.69357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.190178 -0.284689 -0.250731 -0.232159 -0.340605 0.055826 0.078267 0.350754 -0.701799 -0.133158 0.498695 -0.012968 -0.274308 -0.398548 -0.419644 -0.229285 -0.224429 -0.248812 -0.545220 -0.517928 -0.504061 -0.665580 0.246667 0.193396 0.193246 0.354586 0.262079 0.242092 0.219941 0.223639 0.224480 0.292195 0.285415 0.232176 0.244095 0.212705 0.241710 0.205320 0.249249 0.227106 0.229807 0.230298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O N N C C C C C C C C C C C C C C C C 0.190178 -0.284689 -0.250731 -0.232159 0.013981 0.055826 0.078267 0.350754 -0.261736 0.060088 0.498695 -0.012968 -0.274308 -0.136469 -0.177552 -0.009343 -0.000790 -0.024332 0.032390 0.171048 0.192217 0.021632 0.00000 -2.80496920e-01 2.49209564e+00 -3.73288327e-02 2.62306465e+02 -1.72666770e+01 2.26214707e+02 3.70685198e+00 -1.61554088e+01 1.72096861e+02 -8.5563 -4.9648 -0.0021 -0.0019 -0.0018 5.0390 12.7099 18.5518 28.0642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5214 18.1568 28.0426 28.3448 41.6710 43.2651 66.2252 76.6417 80.2168 104.1425 108.5840 141.3390 162.0958 169.8121 185.4036 195.2329 211.4385 222.4274 234.5055 263.4589 276.9738 302.2248 316.9304 349.4686 364.0633 395.6810 403.4470 432.3450 468.3495 508.2945 524.3548 556.3293 578.6622 609.7025 616.4959 625.1197 648.2655 675.2349 690.8321 703.5242 729.6921 760.4455 771.7115 781.6641 821.9197 855.2365 871.5642 877.4455 913.2330 919.2474 928.1042 979.6975 988.5509 992.9745 994.5788 996.1813 1014.6867 1027.3118 1033.0504 1049.0928 1056.8927 1070.4433 1088.0403 1110.5461 1118.5973 1142.9323 1158.3018 1170.9804 1185.4924 1194.1496 1198.3148 1210.9901 1213.2480 1230.6295 1280.3988 1296.9365 1305.5081 1312.8272 1330.4122 1340.6996 1383.9438 1399.4145 1423.6678 1434.5480 1440.4218 1446.3525 1453.7944 1455.1551 1457.2158 1462.3656 1472.0281 1473.6341 1477.1876 1482.3163 1484.9847 1527.3576 1579.6336 1594.5575 1611.7109 1640.1789 2927.6519 2953.5892 2963.2583 2988.4282 2993.4016 3038.6007 3056.2043 3058.1481 3074.6712 3083.5051 3086.3957 3114.1760 3120.3834 3123.9358 3132.9414 3135.1242 3136.3936 3146.6738 3161.5848 3485.5448 2.1284 4.2377 4.2753 3.5868 3.7762 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