Gaussian 09 GINC-KIMIK2124 CBGUSER 000052946 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.1613999999999 0 1 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14345.inp" -scrdir="/scratch/" chk=000052946.chk nprocshared=8 mem=31GB #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 000052946 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 9 10 11 6 10 11 9 12 13 9 20 21 8 10 14 11 15 16 22 23 17 24 25 18 26 19 27 28 29 30 31 32 33 19 34 35 1.234 1.217 1.217 1.4494 1.3791 1.3789 1.3993 1.4608 1.4576 1.5185 1.0936 1.092 1.3872 1.4624 1.3797 1.4626 1.3797 1.5193 1.0958 1.0952 1.5193 1.0919 1.0962 1.3977 1.0835 1.3977 1.0836 1.0943 1.0951 1.0947 1.0945 1.0935 1.095 1.41 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 9 9 12 4 4 4 9 9 20 8 8 10 7 7 11 1 1 5 2 2 4 3 3 4 5 5 5 16 16 22 5 5 5 17 17 24 7 7 18 8 8 19 12 12 12 28 28 29 13 13 13 31 31 32 14 14 19 15 15 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 9 20 21 20 21 21 10 14 14 11 15 15 5 6 6 4 7 7 4 8 8 16 22 23 22 23 23 17 24 25 24 25 25 18 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 18 35 35 123.724 123.7201 112.5559 122.3854 122.3765 115.2382 110.0052 107.6443 108.3793 109.5224 110.2007 111.0439 108.0521 121.9529 129.9949 108.0655 121.9437 129.9908 123.4045 120.7727 115.8227 130.1445 124.1878 105.6676 130.351 123.9919 105.6571 111.182 108.484 109.8086 108.7576 111.0041 107.4918 111.1841 111.2576 109.0016 109.4827 109.8173 105.9584 117.1065 121.9674 120.9261 117.1133 121.9676 120.9191 110.324 111.0761 111.2648 108.2065 108.1594 107.6887 110.1721 112.1699 111.0318 108.0914 107.8648 107.3474 120.9468 119.6663 119.3869 120.9368 119.6722 119.391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 4 4 20 20 21 21 10 10 14 14 8 8 14 14 8 8 10 10 7 7 15 15 7 7 11 11 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 26 26 8 8 27 27 14 14 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 20 21 9 20 21 2 7 2 7 3 8 3 8 1 6 1 6 16 22 23 16 22 23 17 24 25 17 24 25 1 5 1 5 1 5 11 15 11 15 2 4 2 4 18 26 18 26 3 4 3 4 19 27 19 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 18 35 18 35 15 35 15 35 90.2187 -29.0555 -149.2372 -89.7734 150.9524 30.7707 -0.3072 179.5736 179.6857 -0.4335 0.3096 -179.5735 -179.6833 0.4337 -0.0037 179.9003 -179.9991 -0.0951 -89.9922 29.5565 146.7667 90.0034 -150.4479 -33.2376 -90.0069 32.3085 148.7946 89.9975 -147.6871 -31.201 0.0039 -179.9028 118.1246 -61.7821 -119.4356 60.6577 0.0003 179.9204 -179.9239 -0.0037 -179.8573 0.2529 0.0587 -179.8311 -0.0266 179.9718 -179.9325 0.0659 179.8541 -0.2535 -0.0575 179.835 0.0271 -179.9724 179.9279 -0.0715 178.8106 58.8228 -61.1378 59.425 -60.5628 179.4766 -58.636 -178.6238 61.4157 179.0322 58.5724 -61.5351 55.6952 -64.7646 175.1278 -60.2483 179.2919 59.1843 0.0332 -179.9839 -179.9652 0.0177 -0.0199 179.9941 179.9796 -0.0064 -0.0104 179.9756 -179.9933 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9387 LenP2D= 30399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.43D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00444 0.00511 0.00638 0.00740 0.00887 0.00978 0.01109 0.01618 0.01680 0.01794 0.01984 0.01998 0.02021 0.02064 0.02069 0.02234 0.02247 0.02260 0.03030 0.03576 0.04294 0.04336 0.04379 0.05365 0.05424 0.05550 0.05605 0.05615 0.05678 0.05765 0.06648 0.09501 0.09658 0.09792 0.12811 0.12984 0.13349 0.15700 0.15998 0.16000 0.16000 0.16001 0.16008 0.16010 0.16021 0.16065 0.16112 0.21857 0.22000 0.22047 0.22058 0.22383 0.23162 0.24529 0.24561 0.24973 0.24994 0.25018 0.25037 0.25187 0.26140 0.30006 0.30447 0.30627 0.32842 0.34141 0.34200 0.34221 0.34231 0.34256 0.34299 0.34323 0.34369 0.34415 0.34464 0.34609 0.34649 0.35115 0.35168 0.35299 0.35566 0.35636 0.36449 0.37710 0.38429 0.39508 0.40633 0.42932 0.43593 0.45710 0.46018 0.47920 0.48099 0.48248 0.50055 0.86182 0.93936 0.96713 RFO step: Lambda=-1.14577423D-07. 1 2 3 0.00178811 0.00000130 0.00000000 0.00000059 0.00000017 0.00000017 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 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 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 2.39722 2.37129 2.37276 2.74423 2.69449 2.69127 2.61527 2.80615 2.79886 2.94242 2.08934 2.08524 2.67718 2.83123 2.65024 2.83096 2.65022 2.91590 2.08421 2.09072 2.92168 2.08571 2.09078 2.68229 2.06816 2.68216 2.06819 2.08908 2.08457 2.08979 2.08919 2.08694 2.08729 2.67985 2.06986 2.06988 2.15746 2.15313 1.96020 2.06267 2.16939 2.05078 1.92376 1.88113 1.89570 1.91639 1.93724 1.90859 1.89372 2.11964 2.26982 1.89339 2.11959 2.27020 2.14356 2.10775 2.03181 2.17851 2.26643 1.83794 2.17718 2.26673 1.83904 1.96102 1.87608 1.88557 1.91510 1.93323 1.89060 1.97525 1.91604 1.87788 1.92303 1.91537 1.85168 2.05181 2.10796 2.12341 2.05181 2.10812 2.12324 1.92414 1.92167 1.94825 1.88981 1.88443 1.89408 1.92673 1.94215 1.93698 1.89095 1.88569 1.87941 2.11168 2.08852 2.08299 2.11184 2.08849 2.08286 1.55296 -0.53828 -2.60435 -1.40702 2.78493 0.71886 0.15963 -3.00627 3.13743 -0.02847 -0.15516 3.00774 -3.13344 0.02946 0.00040 3.13021 3.11340 -0.03997 -1.60744 0.50122 2.53795 1.56078 -2.61375 -0.57702 -1.61445 0.54201 2.54966 1.49873 -2.62799 -0.62034 -0.15819 2.99492 1.91158 -1.21850 -2.25927 0.89385 0.00167 -3.14080 -3.14034 0.00037 3.13125 0.01565 -0.00987 -3.12547 0.00204 3.13947 -3.14007 -0.00265 -3.13715 -0.01837 0.00542 3.12421 -0.00260 -3.13944 3.13790 0.00106 -3.12491 1.07428 -1.03057 1.07223 -1.01177 -3.11662 -1.01428 -3.09827 1.08006 -3.11008 1.07282 -1.01977 1.02049 -1.07979 3.11080 -1.01225 -3.11254 1.07806 -0.00219 3.13719 -3.13957 -0.00020 0.00244 -3.13686 3.13923 -0.00007 -0.00005 3.13926 -3.13943 -0.00013 0.00006 0.00000 0.00004 -0.00006 0.00000 0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00009 0.00009 -0.00012 0.00007 0.00011 -0.00007 0.00008 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00013 -0.00002 -0.00012 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00008 0.00004 0.00003 -0.00002 -0.00006 0.00003 -0.00018 0.00024 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00005 -0.00010 0.00015 -0.00006 0.00011 -0.00005 -0.00012 0.00019 -0.00005 -0.00008 -0.00001 -0.00015 0.00011 -0.00002 0.00015 -0.00004 0.00002 -0.00012 0.00014 0.00004 -0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00006 0.00003 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 0.00008 -0.00007 -0.00008 0.00002 0.00005 0.00005 0.00004 0.00000 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00124 0.00151 0.00154 0.00063 0.00090 0.00092 0.00006 0.00006 0.00061 0.00061 0.00059 -0.00012 0.00003 -0.00067 0.00056 0.00042 0.00036 0.00022 -0.00022 -0.00013 -0.00004 -0.00003 0.00006 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0.00006 0.00010 -0.00004 -0.00008 0.00011 0.00008 0.00001 -0.00005 0.00010 0.00004 0.00000 0.00006 0.00004 0.00010 0.00012 0.00008 0.00009 -0.00016 0.00001 0.00013 -0.00010 0.00022 -0.00001 -0.00005 0.00006 -0.00003 0.00004 -0.00024 -0.00003 -0.00026 -0.00002 0.00000 -0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00005 -0.00001 -0.00001 0.00024 0.00011 -0.00009 0.00005 -0.00006 0.00000 0.00008 -0.00002 0.00016 -0.00036 0.00021 -0.00007 0.00003 -0.00005 0.00002 0.00001 -0.00004 0.00003 0.00004 -0.00013 0.00009 -0.00006 0.00001 0.00004 -0.00017 0.00015 0.00004 -0.00012 -0.00015 -0.00005 0.00007 0.00002 0.00023 0.00001 -0.00008 0.00005 0.00001 0.00008 -0.00007 0.00007 -0.00011 0.00003 0.00007 -0.00007 0.00001 0.00001 -0.00001 -0.00009 -0.00001 0.00004 0.00007 -0.00001 -0.00007 -0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00006 0.00008 -0.00003 -0.00005 0.00008 0.00207 0.00248 0.00248 0.00017 0.00057 0.00058 -0.00043 -0.00099 0.00130 0.00074 0.00171 0.00075 -0.00002 -0.00099 0.00033 -0.00001 -0.00006 -0.00039 -0.00033 -0.00041 -0.00025 0.00003 -0.00006 0.00011 0.00075 0.00071 0.00062 0.00037 0.00033 0.00023 -0.00170 -0.00137 -0.00190 -0.00157 -0.00209 -0.00176 -0.00044 -0.00053 -0.00006 -0.00015 -0.00075 -0.00016 -0.00118 -0.00058 0.00009 -0.00011 0.00056 0.00036 -0.00017 0.00086 -0.00007 0.00096 0.00014 -0.00006 0.00002 -0.00017 0.00026 0.00029 0.00026 0.00048 0.00050 0.00048 0.00014 0.00016 0.00014 -0.00012 -0.00014 -0.00010 -0.00003 -0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00010 0.00017 0.00009 -0.00007 -0.00010 0.00013 0.00009 0.00001 0.00005 0.00010 0.00013 2.39734 2.37137 2.37285 2.74407 2.69450 2.69139 2.61517 2.80637 2.79884 2.94237 2.08940 2.08521 2.67721 2.83099 2.65021 2.83070 2.65020 2.91589 2.08415 2.09069 2.92169 2.08572 2.09080 2.68229 2.06816 2.68215 2.06819 2.08907 2.08455 2.08974 2.08917 2.08693 2.08726 2.67980 2.06985 2.06987 2.15770 2.15324 1.96011 2.06272 2.16933 2.05078 1.92384 1.88111 1.89586 1.91603 1.93746 1.90852 1.89375 2.11959 2.26984 1.89340 2.11955 2.27023 2.14361 2.10762 2.03190 2.17845 2.26644 1.83798 2.17701 2.26688 1.83908 1.96090 1.87593 1.88553 1.91517 1.93325 1.89083 1.97526 1.91596 1.87793 1.92304 1.91545 1.85161 2.05189 2.10785 2.12344 2.05188 2.10805 2.12325 1.92414 1.92166 1.94817 1.88979 1.88447 1.89415 1.92672 1.94208 1.93693 1.89100 1.88574 1.87945 2.11165 2.08846 2.08307 2.11181 2.08844 2.08294 1.55503 -0.53580 -2.60187 -1.40685 2.78550 0.71944 0.15919 -3.00726 3.13873 -0.02773 -0.15344 3.00848 -3.13346 0.02847 0.00072 3.13020 3.11334 -0.04036 -1.60776 0.50080 2.53770 1.56081 -2.61381 -0.57691 -1.61370 0.54272 2.55028 1.49910 -2.62766 -0.62011 -0.15990 2.99355 1.90967 -1.22007 -2.26135 0.89209 0.00124 -3.14133 -3.14040 0.00022 3.13049 0.01549 -0.01105 -3.12605 0.00213 3.13936 -3.13952 -0.00228 -3.13732 -0.01751 0.00535 3.12517 -0.00246 -3.13950 3.13792 0.00089 -3.12465 1.07457 -1.03031 1.07271 -1.01126 -3.11614 -1.01414 -3.09811 1.08020 -3.11020 1.07269 -1.01987 1.02046 -1.07984 3.11079 -1.01225 -3.11255 1.07807 -0.00221 3.13708 -3.13940 -0.00011 0.00236 -3.13697 3.13936 0.00002 -0.00004 3.13930 -3.13934 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000017 0.006551 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.469589e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 9 10 11 6 10 11 9 12 13 9 20 21 8 10 14 11 15 16 22 23 17 24 25 18 26 19 27 28 29 30 31 32 33 19 34 35 1.2686 1.2548 1.2556 1.4522 1.4259 1.4242 1.3839 1.4849 1.4811 1.5571 1.1056 1.1035 1.4167 1.4982 1.4024 1.4981 1.4024 1.543 1.1029 1.1064 1.5461 1.1037 1.1064 1.4194 1.0944 1.4193 1.0944 1.1055 1.1031 1.1059 1.1056 1.1044 1.1045 1.4181 1.0953 1.0953 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 9 9 12 4 4 4 9 9 20 8 8 10 7 7 11 1 1 5 2 2 4 3 3 4 5 5 5 16 16 22 5 5 5 17 17 24 7 7 18 8 8 19 12 12 12 28 28 29 13 13 13 31 31 32 14 14 19 15 15 18 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 11 12 13 13 9 20 21 20 21 21 10 14 14 11 15 15 5 6 6 4 7 7 4 8 8 16 22 23 22 23 23 17 24 25 24 25 25 18 26 26 19 27 27 28 29 30 29 30 30 31 32 33 32 33 33 19 34 34 18 35 35 123.6133 123.3653 112.3112 118.1825 124.2971 117.5012 110.2234 107.7807 108.6159 109.8012 110.9959 109.3543 108.5024 121.4465 130.0511 108.4835 121.4436 130.0729 122.8172 120.7653 116.4141 124.8194 129.8567 105.3064 124.7432 129.8741 105.3692 112.3582 107.4914 108.0355 109.7272 110.7658 108.3233 113.1737 109.781 107.5946 110.1814 109.7426 106.0934 117.5603 120.7771 121.6622 117.5599 120.7866 121.6529 110.2449 110.1038 111.6266 108.2781 107.9698 108.5228 110.3935 111.2768 110.981 108.3435 108.0423 107.6823 120.9901 119.6632 119.3465 120.9993 119.6615 119.3391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 11 11 6 6 10 10 12 12 13 13 9 9 9 13 13 13 9 9 9 12 12 12 4 4 20 20 21 21 10 10 14 14 8 8 14 14 8 8 10 10 7 7 15 15 7 7 11 11 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 7 7 26 26 8 8 27 27 14 14 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 20 21 9 20 21 2 7 2 7 3 8 3 8 1 6 1 6 16 22 23 16 22 23 17 24 25 17 24 25 1 5 1 5 1 5 11 15 11 15 2 4 2 4 18 26 18 26 3 4 3 4 19 27 19 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 19 34 19 34 18 35 18 35 15 35 15 88.9779 -30.8412 -149.2182 -80.6163 159.5646 41.1876 9.1459 -172.2466 179.7616 -1.631 -8.8899 172.3307 -179.5326 1.688 0.0227 179.3479 178.3847 -2.2901 -92.0993 28.7176 145.4139 89.4263 -149.7569 -33.0606 -92.5013 31.0548 146.0848 85.871 -150.5729 -35.5429 -9.0639 171.5961 109.5253 -69.8148 -129.4463 51.2136 0.0957 -179.9546 -179.9285 0.0211 179.4073 0.8966 -0.5656 -179.0764 0.1171 179.8783 -179.9129 -0.1517 -179.7454 -1.0523 0.3108 179.0038 -0.1491 -179.8767 179.7885 0.0609 -179.0443 61.5517 -59.0473 61.4341 -57.9699 -178.5689 -58.114 -177.518 61.883 -178.1945 61.4682 -58.4285 58.4698 -61.8675 178.2358 -57.9979 -178.3352 61.7681 -0.1255 179.7477 -179.8844 -0.0113 0.1395 -179.7291 179.8646 -0.004 -0.0028 179.8662 -179.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697699 0.000000 3.688335 4.633299 0.000000 2.662825 2.355264 2.357004 0.000000 2.319980 4.709627 4.709369 3.709049 0.000000 2.397085 2.981159 2.984422 1.449360 2.472882 0.000000 4.172336 2.370609 3.469931 2.264945 5.780835 3.671563 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.97470 0.84011 1.30474 1.06578 1.03015 0.40943 0.22368 0.34173 1.15912 0.83097 0.82680 0.67303 0.98810 1.01639 1.12704 0.13102 0.06551 0.35423 1.15917 0.83109 0.81986 0.68188 0.95325 1.15914 0.97705 0.03728 0.40300 0.09317 1.17417 0.81413 0.73165 0.67234 0.77511 0.98445 0.94027 0.05829 0.18577 0.15595 1.17423 0.81369 0.75502 0.44923 0.92304 0.92451 0.81753 -0.00365 -0.14841 0.15347 1.17423 0.81369 0.75514 0.44901 0.92355 0.91892 0.82235 -0.00431 -0.14144 0.14875 1.17448 0.81418 0.79048 0.18795 0.85906 0.77424 0.87681 0.02904 0.14818 0.07670 1.17440 0.81384 0.79734 0.14375 0.91951 0.85350 0.78002 0.16745 0.11510 0.14039 1.17440 0.81383 0.79720 0.14530 0.91895 0.86403 0.77020 0.16600 0.09788 0.15688 1.17426 0.81428 0.73625 0.61073 0.87792 0.90073 0.88093 0.13317 0.08159 0.15888 1.17425 0.81426 0.73547 0.62649 0.93396 0.89538 0.83613 0.15844 0.09021 0.11828 1.17434 0.81399 0.75589 0.53470 0.91539 0.93927 0.78200 0.04835 0.19078 0.19993 1.17434 0.81399 0.75588 0.53485 0.91532 0.93944 0.78182 0.04815 0.19361 0.19672 1.17421 0.81436 0.72824 0.66552 0.93454 0.86964 0.92488 0.23087 0.11514 0.20681 1.17421 0.81435 0.72813 0.66392 0.93180 0.86687 0.93164 0.23050 0.10064 0.21700 1.17441 0.81412 0.75935 0.51188 0.93380 0.90312 0.77617 0.11632 0.04427 0.18456 1.17441 0.81412 0.75939 0.51188 0.93403 0.89845 0.78055 0.11764 0.01272 0.21463 0.51064 0.22336 0.51196 0.21870 0.51350 0.22660 0.52041 0.26731 0.52421 0.24404 0.51899 0.24754 0.51619 0.21010 0.51613 0.21015 0.51353 0.26637 0.51177 0.23205 0.51551 0.27873 0.51348 0.26500 0.51543 0.25160 0.51385 0.26184 0.51874 0.24121 0.51874 0.24115 -1.4878 0.8406 -2.0906 2.7001 -71.5604 -119.8485 -113.7170 -3.0546 6.4350 -3.2626 30.1483 -18.1399 -12.0084 -3.0546 6.4350 -3.2626 58.2910 -10.3733 -3.1339 25.9592 -4.6682 17.2452 4.1160 8.9599 5.2167 10.7896 -5713.8441 -1180.0837 -591.0257 -46.2762 65.9593 -14.9886 -2.6088 -11.2873 13.8601 -1217.2441 -1181.9450 -293.2045 32.1506 1.5459 13.0288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701381 0.000000 3.684385 4.704845 0.000000 2.728446 2.377173 2.375491 0.000000 2.329689 4.801909 4.487532 3.726772 0.000000 2.460572 2.957076 2.949071 1.452185 2.501390 0.000000 4.109720 2.495788 3.591369 2.324997 5.800505 3.729099 0.000000 4.106869 3.590872 2.496525 2.324518 5.725294 3.727446 1.416702 0.000000 1.268554 3.667830 3.517986 2.469121 1.383939 1.557063 4.433467 4.397903 0.000000 3.296680 1.254833 3.565735 1.425863 4.645235 2.536622 1.498220 2.366190 3.348132 0.000000 3.288711 3.565150 1.255611 1.424157 4.485452 2.532175 2.365794 1.498080 3.267430 2.367093 0.000000 2.783371 5.841388 5.505065 4.927129 1.484948 3.876217 6.775288 6.691471 2.462014 5.724420 5.555691 0.000000 3.699524 5.433592 5.012974 4.344444 1.481092 2.916660 6.601754 6.501367 2.533558 5.353576 5.143663 2.535720 0.000000 5.238604 3.206750 4.882559 3.702478 7.068508 5.066473 1.402446 2.459061 5.699246 2.629754 3.705642 7.958171 7.915963 0.000000 5.234279 4.881911 3.207767 3.701866 6.942873 5.064021 2.459019 1.402437 5.643093 3.705963 2.629850 7.812879 7.745292 2.879954 0.000000 3.486966 6.007452 6.718697 5.694241 2.515793 4.671257 7.341352 7.526265 3.328735 6.188486 6.547578 1.543025 3.364422 8.384449 8.711571 0.000000 4.519199 6.482648 4.873091 4.923074 2.527106 3.631963 7.228875 6.838044 3.420863 6.161727 5.364417 3.344740 1.546089 8.610743 7.935327 4.508779 0.000000 6.156674 4.594874 5.271995 4.681523 8.087833 6.114334 2.413222 2.798718 6.704940 3.863275 4.275614 8.923595 8.969851 1.419408 2.469585 9.465185 9.510241 0.000000 6.154770 5.271067 4.595782 4.681196 8.033974 6.113244 2.798606 2.413148 6.681419 4.275713 3.863171 8.860056 8.896090 2.469536 1.419336 9.609462 9.216296 1.418116 0.000000 3.112433 2.599239 3.954093 2.076504 2.866551 1.105632 4.061591 4.378357 2.193909 2.650230 3.389798 4.246759 3.015526 5.272387 5.764786 4.733570 4.007018 6.468628 6.672189 0.000000 3.231614 3.907169 2.693004 2.085552 2.755523 1.103461 4.382593 4.097950 2.207558 3.371179 2.707823 4.183221 2.743248 5.761998 5.319134 5.190865 3.009569 6.684867 6.501527 1.802414 0.000000 2.382492 5.887065 5.198992 4.847641 2.099048 4.067553 6.471480 6.293325 2.538710 5.618285 5.267396 1.102915 3.387025 7.605822 7.295833 2.178584 3.989983 8.453814 8.318102 4.632002 4.437297 0.000000 3.748372 6.806151 5.975742 5.702595 2.108649 4.563891 7.672460 7.462692 3.296002 6.636625 6.222731 1.106361 2.612119 8.907847 8.538089 2.194423 3.008114 9.829756 9.666741 4.962010 4.633551 1.791000 0.000000 3.949225 4.840261 4.947874 3.956294 2.125621 2.517169 6.197381 6.223140 2.700304 4.867202 4.921669 3.413168 1.103713 7.483782 7.527127 4.028620 2.187691 8.602616 8.621129 2.297900 2.349262 4.209726 3.667271 0.000000 4.387548 6.106826 6.101460 5.310460 2.099624 3.878927 7.505224 7.504603 3.340146 6.192218 6.190345 2.615859 1.106395 8.771739 8.770744 3.041457 2.184068 9.882238 9.881712 3.791632 3.812818 3.659442 2.510416 1.766154 0.000000 5.629325 3.066826 5.767058 4.239394 7.403188 5.468413 2.176099 3.451995 6.077266 2.933806 4.539188 8.268134 8.235859 1.094425 3.974324 8.504127 9.084992 2.200753 3.468577 5.472616 6.267524 7.986395 9.270286 7.740869 9.004233 0.000000 5.622248 5.766651 3.068108 4.238638 7.191005 5.464603 3.452042 2.176205 5.984426 4.539711 2.934276 8.020588 7.945299 3.974341 1.094441 9.064394 7.929157 3.468554 2.200603 6.286258 5.536021 7.460053 8.636313 7.814693 9.002682 5.068670 0.000000 4.242764 6.973827 7.524346 6.652686 3.465895 5.694227 8.198979 8.346023 4.271556 7.130580 7.408439 2.187138 4.297568 9.194427 9.459799 1.105492 5.269081 10.218590 10.337083 5.818999 6.189409 2.530594 2.526794 5.057453 3.884137 9.316162 9.772567 0.000000 3.073402 5.265551 6.583768 5.283800 2.790906 4.449255 6.679948 7.024819 3.155924 5.548471 6.217934 2.183548 3.838119 7.613248 8.220295 1.103107 5.122225 8.728992 8.995921 4.437266 5.173823 2.504941 3.105019 4.279939 3.691133 7.647053 8.682966 1.789939 0.000000 4.221938 6.239738 7.224638 6.065535 2.796094 4.891912 7.834863 8.086992 3.786027 6.554944 7.046786 2.204918 3.165431 8.896720 9.344278 1.105867 4.413042 10.057263 10.255079 4.748785 5.336055 3.108748 2.571692 3.721788 2.535480 8.954118 9.723462 1.788684 1.793003 0.000000 5.540490 7.134675 5.657697 5.677573 3.474097 4.365956 7.999911 7.636214 4.379058 6.888478 6.160265 4.278836 2.191777 9.377546 8.739452 5.275560 1.105551 10.302015 10.021843 4.560879 3.645384 5.022412 3.849114 2.523904 2.515522 9.821338 8.724486 6.025482 5.930705 4.982927 0.000000 4.337918 6.180414 3.929367 4.331152 2.823762 3.231012 6.594949 6.053409 3.289611 5.675527 4.556874 3.826246 2.202084 7.995514 7.071372 5.130616 1.104362 8.794592 8.395659 3.814031 2.397987 4.234310 3.657249 2.558246 3.109803 8.566760 6.991887 5.925889 5.597444 5.189465 1.791742 0.000000 4.736558 7.217105 5.320101 5.601209 2.796397 4.380382 7.842156 7.372161 3.830034 6.849771 5.912997 3.120194 2.198488 9.217037 8.391607 4.380946 1.104547 10.055885 9.693402 4.865275 3.851947 3.674693 2.475936 3.109004 2.548071 9.726849 8.308629 4.943143 5.146579 4.399285 1.788486 1.783438 0.000000 7.104650 5.361191 6.362080 5.719687 9.086361 7.137426 3.410629 3.893896 7.703194 4.789186 5.369676 9.881516 9.990223 2.180207 3.453846 10.339729 10.578121 1.095322 2.175613 7.424660 7.742752 9.395382 10.816990 9.603775 10.875224 2.536039 4.365756 11.065581 9.546560 10.936332 11.367527 9.879056 11.124746 0.000000 7.101760 6.361154 5.362156 5.719271 9.002056 7.135842 3.893796 3.410562 7.667235 5.369795 4.789161 9.780562 9.873716 3.453794 2.180133 10.570978 10.110707 2.175542 1.095334 7.734754 7.463480 9.180094 10.555740 9.632963 10.874434 4.365806 2.535801 11.257293 9.972451 11.254496 10.918681 9.249213 10.544341 2.491612 0.000000 0.8240190 0.1927438 0.1790132 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9370 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.728195039091 -876.846789165705 -0.118594126614 -877.006488897549 -0.159699731844 -876.235630791751 0.770858105798 -877.103586928386 -0.867956136635 -877.158423920650 -0.054836992264 -877.166739966525 -0.008316045876 -877.167345869508 -0.000605902982 -877.167384799514 -0.000038930006 -877.167387840099 -0.000003040585 -877.167365200257 0.000022639842 -877.167365344869 -0.000000144612 -877.167365379099 -0.000000034229 -877.167365518695 -0.000000139596 -877.167365542900 -0.000000024205 -877.167365543494 -0.000000000594 -877.167365543517 -0.000000000023 -877.167365543509 0.000000000007 -877.167365544 18 8.744116786669e+02 -4.886218712249e+03 1.715001778714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85326716e-01 3.30723402e-01 -8.22495462e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015467986 -0.015496910 0.040337787 -0.033872334 -0.047191505 -0.029143866 -0.033851950 0.054570683 0.011248099 -0.044907537 0.007925594 -0.016609401 0.013879968 0.000239400 -0.005799155 0.007619989 -0.001059156 -0.003402634 0.006651490 0.000109890 0.001828222 0.006607415 -0.001471435 0.001265404 -0.035930547 0.006920135 -0.016348627 0.033257304 0.007376850 0.014808568 0.033648516 -0.015846504 0.005769318 0.010087364 -0.003445694 0.011685069 0.000562584 0.002986869 -0.004511244 0.004890496 -0.012085294 -0.003638512 0.004990334 0.011266855 0.005681446 -0.003492008 -0.007267913 -0.000222631 -0.006000628 0.008310187 -0.003216068 0.011970259 0.001405114 0.003534354 0.011772210 -0.003648867 0.001497562 -0.000978653 -0.001587683 -0.007897825 -0.001442452 0.006515690 -0.004831460 0.003255823 0.002207357 0.004858218 -0.004515172 0.005082564 -0.001899850 0.004372392 -0.003266015 -0.005663582 -0.005028500 -0.003722599 -0.000488267 -0.001911764 -0.006811473 -0.003072046 -0.001893655 0.007001462 0.002421765 -0.005008860 -0.002968223 0.004799118 0.004813691 -0.001832716 0.001369067 -0.004043606 -0.002062590 -0.006209170 -0.003333881 0.004096076 -0.005975365 0.005921132 0.002863502 0.000705076 -0.003955863 0.001865088 0.004723453 0.005180915 -0.002702202 0.000320157 0.005217541 0.001723462 0.002077021 0.054570683 0.013688408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.191003704885 -877.191031926076 -0.000028221191 -877.191031617697 0.000000308379 -877.191032020769 -0.000000403073 -877.191032039940 -0.000000019170 -877.191032051212 -0.000000011272 -877.191032051827 -0.000000000615 -877.191032051874 -0.000000000047 -877.191032051862 0.000000000012 -877.191032052 9 8.729773393525e+02 -4.846998452298e+03 1.696417445785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766043 -18.765911 -18.730429 -14.054464 -14.034505 -10.023537 -10.023511 -9.999030 -9.954868 -9.950541 -9.936965 -9.936672 -9.933173 -9.932977 -9.932918 -9.932210 -9.931926 -9.901526 -9.888851 -0.984201 -0.965042 -0.945939 -0.884311 -0.857738 -0.806252 -0.738996 -0.707129 -0.704873 -0.687131 -0.661342 -0.615562 -0.596576 -0.589590 -0.567066 -0.559583 -0.519511 -0.488130 -0.472741 -0.470624 -0.456639 -0.439372 -0.430105 -0.417452 -0.412059 -0.407343 -0.398763 -0.394614 -0.388780 -0.381469 -0.379538 -0.367840 -0.358043 -0.350873 -0.348031 -0.342590 -0.341907 -0.335326 -0.329223 -0.326031 -0.317689 -0.313397 -0.302727 -0.253535 -0.251218 -0.243070 -0.237358 -0.220957 -0.206622 -0.202970 -0.117042 -0.073534 -0.022306 -0.016578 0.017984 0.063110 0.076609 0.082073 0.090765 0.093006 0.097327 0.101732 0.104282 0.112500 0.114722 0.119923 0.129970 0.133748 0.135827 0.145311 0.151173 0.156466 0.164997 0.169918 0.173620 0.174329 0.179964 0.189940 0.194321 0.199381 0.206213 0.214115 0.220111 0.224514 0.239288 0.245154 0.254789 0.260322 0.262470 0.266857 0.270011 0.282544 0.287404 0.289823 0.292533 0.296136 0.301374 0.309263 0.322080 0.329640 0.332994 0.339472 0.345407 0.354114 0.356558 0.360855 0.364662 0.381725 0.387446 0.398787 0.405096 0.408105 0.418956 0.423779 0.429566 0.435165 0.443144 0.445168 0.451041 0.459449 0.470444 0.494546 0.506128 0.528434 0.533981 0.538868 0.542144 0.548734 0.593760 0.601550 0.607288 0.625133 0.627482 0.657830 0.666371 0.675713 0.709120 0.731024 0.747653 0.759266 0.771035 0.778007 0.812688 0.816006 0.848645 0.866338 0.875104 0.877803 0.894375 0.901610 0.915280 0.925975 0.934086 0.940367 0.961600 0.984725 0.994294 0.999484 1.011679 1.029820 1.037166 1.061549 1.070514 1.089511 1.090229 1.099346 1.110617 1.125048 1.144222 1.159745 1.164200 1.167139 1.197035 1.225066 1.229772 1.256848 1.311633 1.416650 1.441599 1.452557 1.523547 1.651468 1.725249 1.750674 22.259705 22.419965 22.470586 22.498473 22.527255 22.547535 22.562797 22.564443 22.591385 22.614605 22.640524 22.668860 22.674482 22.772606 31.497365 31.511266 41.526329 41.555358 41.580558 29.117053 29.117021 29.117570 22.043966 22.046358 15.954298 15.957173 15.958038 15.956216 15.959125 15.951301 15.950977 15.958971 15.954514 15.955039 15.956187 15.956289 15.957209 15.957264 2.362112 2.664789 2.427150 2.218504 2.075109 1.552489 1.543088 1.440276 1.668052 1.605496 1.605461 1.959033 1.555545 1.411325 1.566799 1.563405 1.337764 1.409176 1.406177 1.308834 1.362291 1.269730 1.643828 1.213762 1.327430 1.317360 1.556320 1.235644 1.187260 1.888335 1.647039 2.064007 1.274274 1.691208 1.621411 1.417660 1.270719 1.181299 1.501656 1.431364 1.239572 1.441744 1.332523 1.753162 1.250081 2.094838 1.982498 2.450488 2.058770 2.277245 1.922820 1.550665 2.097725 1.750483 2.197371 1.228003 1.291256 1.408906 1.523595 1.378898 1.381269 1.254876 1.785605 1.272684 1.258897 1.268811 1.053662 1.255418 1.578537 1.362103 1.136627 1.359165 1.716669 1.274116 1.081044 1.558479 1.015883 1.588170 1.517154 1.519442 1.482915 1.321724 1.998599 1.584484 1.356644 1.326233 1.838742 1.348984 1.555135 1.477938 1.664384 1.624006 1.462134 1.785310 1.724687 1.453688 1.403585 1.591094 1.768540 2.187801 1.881710 1.726455 2.169239 1.487458 1.760292 1.848517 2.151302 1.602710 1.854616 2.206590 2.109019 1.993987 2.163964 2.377806 2.235119 2.346961 2.100281 2.181097 1.756827 2.091139 2.293080 1.975951 1.805273 2.658073 1.822027 2.781320 2.313853 2.136654 2.216873 3.101425 2.437800 2.333785 2.294997 2.094371 2.286535 2.412445 2.682273 2.755730 2.517626 2.450539 2.569615 2.348107 2.655114 2.693838 2.586805 2.860454 2.831074 2.735721 2.912405 2.892569 2.815040 2.819685 2.973749 2.781139 2.864770 3.011368 2.825963 2.946188 2.737566 2.835337 2.885977 2.636513 2.641153 2.689338 2.647647 2.743400 2.885189 2.719940 2.715432 2.752422 2.705907 2.711728 2.948672 2.780317 2.840542 2.782483 3.015780 2.824436 2.869596 3.911555 3.730128 5.135955 5.207364 5.237047 57.410972 57.405165 57.405160 57.408096 57.408951 57.409818 57.403248 57.397268 57.388291 57.379729 57.383027 57.398759 57.393686 57.386335 80.073843 80.073406 105.844286 105.841950 105.842328 8.729773393525D+02 PT2799.200S 2017-05-18T03:15:33.000+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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.238881 -0.182000 -0.181991 -0.172198 -0.114906 -0.492129 0.141346 0.140111 0.268871 0.094704 0.095330 -0.368737 -0.382859 -0.354643 -0.354116 -0.664199 -0.659051 -0.218002 -0.217805 0.265997 0.269337 0.259900 0.212282 0.231751 0.233471 0.273711 0.273718 0.220105 0.256177 0.205753 0.221515 0.232966 0.224309 0.240050 0.240112 0.00000 -10.02354 -10.02351 -9.99903 -9.95487 -9.95054 -9.93696 -9.93667 -9.93317 -9.93298 -9.93292 -9.93221 -9.93193 -9.90153 -9.88885 -0.98420 -0.96504 -0.94594 -0.88431 -0.85774 -0.80625 -0.73900 -0.70713 -0.70487 -0.68713 -0.66134 -0.61556 -0.59658 -0.58959 -0.56707 -0.55958 -0.51951 -0.48813 -0.47274 -0.47062 -0.45664 -0.43937 -0.43010 -0.41745 -0.41206 -0.40734 -0.39876 -0.39461 -0.38878 -0.38147 -0.37954 -0.36784 -0.35804 -0.35087 -0.34803 -0.34259 -0.34191 -0.33533 -0.32922 -0.32603 -0.31769 -0.31340 -0.30273 -0.25353 -0.25122 -0.24307 -0.23736 -0.22096 -0.20662 -0.20297 -0.11704 -0.07353 -0.02231 -0.01658 0.01798 0.06311 0.07661 0.08207 0.09077 0.09301 0.09733 0.10173 0.10428 0.11250 0.11472 0.11992 0.12997 0.13375 0.13583 0.14531 0.15117 0.15647 0.16500 0.16992 0.17362 0.17433 0.17996 0.18994 0.19432 0.19938 0.20621 0.21412 0.22011 0.22451 0.23929 0.24515 0.25479 0.26032 0.26247 0.26686 0.27001 0.28254 0.28740 0.28982 0.29253 0.29614 0.30137 0.30926 0.32208 0.32964 0.33299 0.33947 0.34541 0.35411 0.35656 0.36086 0.36466 0.38173 0.38745 0.39879 0.40510 0.40810 0.41896 0.42378 0.42957 0.43517 0.44314 0.44517 0.45104 0.45945 0.47044 0.49455 0.50613 0.52843 0.53398 0.53887 0.54214 0.54873 0.59376 0.60155 0.60729 0.62513 0.62748 0.65783 0.66637 0.67571 0.70912 0.73102 0.74765 0.75927 0.77104 0.77801 0.81269 0.81601 0.84864 0.86634 0.87510 0.87780 0.89438 0.90161 0.91528 0.92598 0.93409 0.94037 0.96160 0.98472 0.99429 0.99948 1.01168 1.02982 1.03717 1.06155 1.07051 1.08951 1.09023 1.09935 1.11062 1.12505 1.14422 1.15974 1.16420 1.16714 1.19703 1.22507 1.22977 1.25685 1.31163 1.41665 1.44160 1.45256 1.52355 1.65147 1.72525 1.75067 22.25970 22.41996 22.47059 22.49847 22.52726 22.54754 22.56280 22.56444 22.59139 22.61460 22.64052 22.66886 22.67448 22.77261 31.49737 31.51127 41.52633 41.55536 41.58056 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 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34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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-0.000008857 0.000005738 -0.000004517 244.1613999999999 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052946 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15569.inp" -scrdir="/scratch/" chk=000052946-Freq.chk nprocshared=8 mem=31GB #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 000052946 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000050 0.091043 0.029063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.346499e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.4126317019 222 520 222 69 69 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 35 35 35 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 0 244.1613999999999 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701381 0.000000 3.684385 4.704845 0.000000 2.728445 2.377173 2.375491 0.000000 2.329689 4.801909 4.487532 3.726772 0.000000 2.460572 2.957075 2.949070 1.452185 2.501391 0.000000 4.109720 2.495789 3.591370 2.324998 5.800506 3.729099 0.000000 4.106869 3.590873 2.496524 2.324518 5.725294 3.727445 1.416703 0.000000 1.268554 3.667830 3.517986 2.469121 1.383939 1.557064 4.433467 4.397903 0.000000 3.296680 1.254832 3.565736 1.425863 4.645235 2.536621 1.498221 2.366190 3.348132 0.000000 3.288711 3.565150 1.255611 1.424157 4.485452 2.532175 2.365794 1.498079 3.267431 2.367093 0.000000 2.783371 5.841388 5.505065 4.927129 1.484948 3.876218 6.775289 6.691471 2.462014 5.724420 5.555692 0.000000 3.699524 5.433592 5.012974 4.344444 1.481093 2.916660 6.601754 6.501366 2.533557 5.353576 5.143663 2.535720 0.000000 5.238604 3.206750 4.882559 3.702479 7.068509 5.066474 1.402446 2.459062 5.699246 2.629755 3.705642 7.958171 7.915964 0.000000 5.234279 4.881911 3.207767 3.701866 6.942873 5.064021 2.459019 1.402437 5.643093 3.705964 2.629850 7.812879 7.745292 2.879954 0.000000 3.486966 6.007452 6.718697 5.694241 2.515792 4.671257 7.341353 7.526266 3.328735 6.188486 6.547579 1.543025 3.364422 8.384450 8.711571 0.000000 4.519199 6.482648 4.873091 4.923073 2.527106 3.631963 7.228876 6.838044 3.420862 6.161727 5.364417 3.344740 1.546088 8.610743 7.935326 4.508778 0.000000 6.156674 4.594874 5.271995 4.681523 8.087832 6.114333 2.413221 2.798719 6.704940 3.863275 4.275614 8.923595 8.969850 1.419408 2.469585 9.465185 9.510240 0.000000 6.154771 5.271068 4.595782 4.681197 8.033975 6.113244 2.798606 2.413149 6.681420 4.275714 3.863171 8.860057 8.896091 2.469536 1.419336 9.609463 9.216296 1.418117 0.000000 3.112432 2.599239 3.954093 2.076504 2.866551 1.105632 4.061591 4.378356 2.193909 2.650229 3.389798 4.246759 3.015526 5.272387 5.764786 4.733570 4.007018 6.468628 6.672190 0.000000 3.231614 3.907169 2.693004 2.085552 2.755524 1.103461 4.382593 4.097950 2.207558 3.371179 2.707823 4.183221 2.743248 5.761998 5.319134 5.190866 3.009569 6.684867 6.501527 1.802414 0.000000 2.382492 5.887064 5.198992 4.847641 2.099047 4.067553 6.471480 6.293324 2.538709 5.618284 5.267396 1.102915 3.387025 7.605822 7.295833 2.178584 3.989982 8.453813 8.318103 4.632001 4.437297 0.000000 3.748371 6.806151 5.975742 5.702594 2.108648 4.563891 7.672460 7.462691 3.296002 6.636624 6.222731 1.106360 2.612120 8.907847 8.538089 2.194422 3.008113 9.829756 9.666742 4.962010 4.633551 1.791000 0.000000 3.949225 4.840261 4.947875 3.956294 2.125622 2.517170 6.197382 6.223140 2.700304 4.867203 4.921669 3.413169 1.103712 7.483783 7.527127 4.028620 2.187691 8.602616 8.621130 2.297901 2.349263 4.209726 3.667271 0.000000 4.387547 6.106825 6.101459 5.310459 2.099623 3.878927 7.505223 7.504603 3.340145 6.192218 6.190345 2.615858 1.106395 8.771739 8.770743 3.041456 2.184068 9.882237 9.881712 3.791631 3.812818 3.659441 2.510416 1.766154 0.000000 5.629325 3.066827 5.767058 4.239395 7.403188 5.468413 2.176099 3.451995 6.077267 2.933806 4.539188 8.268135 8.235859 1.094424 3.974323 8.504128 9.084992 2.200752 3.468576 5.472617 6.267523 7.986395 9.270286 7.740870 9.004232 0.000000 5.622248 5.766651 3.068108 4.238638 7.191005 5.464603 3.452042 2.176205 5.984426 4.539711 2.934276 8.020588 7.945299 3.974341 1.094441 9.064394 7.929157 3.468554 2.200603 6.286258 5.536020 7.460052 8.636313 7.814693 9.002682 5.068669 0.000000 4.242763 6.973827 7.524345 6.652685 3.465893 5.694227 8.198978 8.346022 4.271555 7.130579 7.408438 2.187137 4.297568 9.194427 9.459798 1.105492 5.269080 10.218589 10.337083 5.818998 6.189408 2.530593 2.526794 5.057452 3.884136 9.316162 9.772566 0.000000 3.073402 5.265551 6.583768 5.283800 2.790906 4.449256 6.679948 7.024819 3.155924 5.548471 6.217935 2.183549 3.838120 7.613248 8.220295 1.103107 5.122225 8.728992 8.995922 4.437266 5.173823 2.504941 3.105019 4.279940 3.691133 7.647053 8.682966 1.789939 0.000000 4.221938 6.239738 7.224638 6.065535 2.796094 4.891912 7.834864 8.086992 3.786027 6.554944 7.046786 2.204918 3.165431 8.896720 9.344278 1.105867 4.413041 10.057263 10.255080 4.748785 5.336055 3.108748 2.571692 3.721788 2.535479 8.954119 9.723462 1.788684 1.793004 0.000000 5.540489 7.134675 5.657697 5.677573 3.474097 4.365956 7.999911 7.636213 4.379058 6.888478 6.160265 4.278836 2.191776 9.377547 8.739452 5.275560 1.105551 10.302015 10.021843 4.560879 3.645384 5.022411 3.849114 2.523903 2.515522 9.821338 8.724486 6.025481 5.930706 4.982926 0.000000 4.337918 6.180414 3.929367 4.331151 2.823762 3.231012 6.594949 6.053408 3.289611 5.675527 4.556875 3.826246 2.202084 7.995515 7.071373 5.130616 1.104362 8.794591 8.395660 3.814031 2.397987 4.234310 3.657249 2.558245 3.109803 8.566760 6.991888 5.925888 5.597445 5.189464 1.791741 0.000000 4.736558 7.217105 5.320101 5.601208 2.796397 4.380382 7.842157 7.372161 3.830034 6.849771 5.912997 3.120194 2.198488 9.217038 8.391607 4.380946 1.104548 10.055884 9.693402 4.865275 3.851947 3.674693 2.475936 3.109004 2.548072 9.726849 8.308629 4.943142 5.146579 4.399285 1.788486 1.783439 0.000000 7.104650 5.361192 6.362079 5.719687 9.086361 7.137425 3.410628 3.893896 7.703194 4.789186 5.369675 9.881516 9.990223 2.180206 3.453845 10.339729 10.578120 1.095322 2.175613 7.424659 7.742752 9.395381 10.816989 9.603776 10.875223 2.536038 4.365756 11.065580 9.546560 10.936332 11.367527 9.879056 11.124746 0.000000 7.101760 6.361155 5.362156 5.719270 9.002056 7.135842 3.893795 3.410562 7.667235 5.369795 4.789160 9.780562 9.873716 3.453794 2.180133 10.570978 10.110706 2.175543 1.095334 7.734753 7.463480 9.180094 10.555740 9.632963 10.874433 4.365806 2.535800 11.257292 9.972451 11.254496 10.918680 9.249212 10.544340 2.491612 0.000000 C14H16N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:16,17,12,13,18,19,14,15,6,7,8,9,10,11,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:35O1O1O1NNCC3C3C3C3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:;;;;s4;;s7;s1s5s6;s2s4s7;s3s4s8;s5;s5;s7;s8;s12;s13;s14;s15s18;s6;s6;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8240190 0.1927438 0.1790132 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= 10731 NPrTT= 55062 LenC2= 9370 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.85D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -876.756246852674 -876.854114591430 -0.097867738756 -877.018646032275 -0.164531440845 -876.177369527597 0.841276504678 -877.127227163452 -0.949857635855 -877.179621788438 -0.052394624986 -877.190530643878 -0.010908855440 -877.190957405865 -0.000426761988 -877.191007815345 -0.000050409480 -877.191019680849 -0.000011865504 -877.191041505326 -0.000021824477 -877.191040469750 0.000001035576 -877.191041941986 -0.000001472236 -877.191041920367 0.000000021620 -877.191041988368 -0.000000068001 -877.191041990307 -0.000000001939 -877.191041990569 -0.000000000262 -877.191041990598 -0.000000000029 -877.191041990615 -0.000000000017 -877.191041991 19 8.729773029344e+02 -4.846998254206e+03 1.696417277579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082501. IVT= 169948 IEndB= 169948 NGot= 4160749568 MDV= 3854211740 LenX= 3854211740 LenY= 3854162015 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922960. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.10D+02 1.43D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.35D+02 3.66D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.45D-01 9.50D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.20D-04 3.17D-03. 70 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 6.42D-08 1.94D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.85D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.33D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.056 12.358 163.810 21.924 -17.237 123.512 388.123 39.968 371.095 61.851 -79.478 238.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.300S 2017-05-18T03:19:44.000+02:00 -18.76604 -18.76591 -18.73044 -14.05446 -14.03452 -10.02354 -10.02351 -9.99904 -9.95487 -9.95054 -9.93697 -9.93667 -9.93318 -9.93298 -9.93292 -9.93221 -9.93193 -9.90152 -9.88885 -0.98420 -0.96504 -0.94594 -0.88431 -0.85774 -0.80625 -0.73900 -0.70713 -0.70487 -0.68713 -0.66134 -0.61556 -0.59658 -0.58959 -0.56707 -0.55958 -0.51951 -0.48813 -0.47274 -0.47062 -0.45664 -0.43937 -0.43011 -0.41745 -0.41206 -0.40735 -0.39876 -0.39461 -0.38878 -0.38147 -0.37954 -0.36784 -0.35804 -0.35087 -0.34803 -0.34259 -0.34191 -0.33533 -0.32922 -0.32603 -0.31769 -0.31340 -0.30273 -0.25354 -0.25122 -0.24307 -0.23736 -0.22096 -0.20663 -0.20298 -0.11704 -0.07353 -0.02231 -0.01658 0.01798 0.06311 0.07659 0.08205 0.09076 0.09301 0.09733 0.10169 0.10427 0.11248 0.11472 0.11992 0.12997 0.13375 0.13582 0.14531 0.15117 0.15647 0.16499 0.16991 0.17361 0.17433 0.17996 0.18994 0.19432 0.19938 0.20621 0.21412 0.22011 0.22451 0.23927 0.24512 0.25478 0.26031 0.26248 0.26684 0.27001 0.28253 0.28741 0.28982 0.29253 0.29613 0.30137 0.30925 0.32208 0.32964 0.33300 0.33947 0.34541 0.35412 0.35655 0.36085 0.36466 0.38172 0.38746 0.39878 0.40508 0.40810 0.41895 0.42373 0.42956 0.43516 0.44314 0.44516 0.45104 0.45943 0.47043 0.49455 0.50612 0.52843 0.53399 0.53886 0.54214 0.54871 0.59376 0.60155 0.60729 0.62513 0.62748 0.65782 0.66636 0.67571 0.70912 0.73102 0.74766 0.75927 0.77104 0.77800 0.81268 0.81599 0.84864 0.86633 0.87510 0.87779 0.89438 0.90161 0.91528 0.92597 0.93409 0.94036 0.96160 0.98473 0.99430 0.99950 1.01168 1.02982 1.03717 1.06155 1.07051 1.08952 1.09023 1.09936 1.11061 1.12504 1.14422 1.15974 1.16420 1.16714 1.19703 1.22506 1.22976 1.25685 1.31163 1.41663 1.44160 1.45255 1.52355 1.65146 1.72524 1.75067 22.25971 22.41996 22.47059 22.49847 22.52725 22.54754 22.56280 22.56444 22.59139 22.61461 22.64052 22.66886 22.67448 22.77260 31.49737 31.51126 41.52633 41.55536 41.58055 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273048 -0.201949 -0.205413 -0.223326 -0.125012 -0.488844 0.186234 0.185603 0.275576 0.105180 0.108816 -0.347681 -0.379634 -0.355073 -0.355147 -0.658405 -0.645663 -0.212653 -0.212330 0.270057 0.262430 0.262454 0.204165 0.237916 0.226190 0.268243 0.267871 0.217998 0.253206 0.203458 0.219119 0.234068 0.221592 0.237049 0.236955 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 O O O N N C C C C C C C C C C C C C C -0.273048 -0.201949 -0.205413 -0.223326 -0.125012 0.043643 0.186234 0.185603 0.275576 0.105180 0.108816 0.118937 0.084471 -0.086830 -0.087276 0.016258 0.029116 0.024396 0.024625 0.00000 4.27748234e-01 4.49256140e-01 4.74415623e-01 2.37056415e+02 1.23579999e+01 1.63810077e+02 2.19235221e+01 -1.72368325e+01 1.23512473e+02 -10.9883 -4.1081 0.0006 0.0006 0.0009 6.5597 19.8523 27.7627 35.8694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9999 27.5461 35.8013 63.0748 73.9983 92.4211 121.4295 133.5280 140.2869 179.7629 188.8988 214.7891 232.2881 243.5979 263.6641 314.3660 322.8593 346.7692 366.3488 415.8110 424.1514 456.0414 469.9408 524.1463 534.0507 563.5173 587.4300 613.6954 658.1107 683.7251 702.2878 706.6436 764.7851 779.3785 787.4143 788.0429 802.6439 834.2663 888.5606 905.8502 938.5878 946.8517 972.9243 978.8468 1005.1153 1015.7700 1024.8167 1070.3761 1072.9870 1080.5276 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